Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272998/Gau-22018.inp" -scrdir="/scratch/webmo-1704971/272998/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22019. 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 13-Aug-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; ------------------------------ C8H11B (S)-1-phenylethylborane ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 9 A13 10 D12 0 H 7 B15 8 A14 9 D13 0 B 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54474 B2 1.09196 B3 1.0923 B4 1.09244 B5 1.51528 B6 1.39859 B7 1.38986 B8 1.39178 B9 1.39 B10 1.39602 B11 1.08516 B12 1.08391 B13 1.08343 B14 1.08391 B15 1.08541 B16 1.55904 B17 1.19441 B18 1.1916 B19 1.11261 A1 110.872 A2 110.92923 A3 111.33881 A4 112.59341 A5 120.37865 A6 121.14617 A7 120.18908 A8 119.37099 A9 117.95743 A10 119.41564 A11 119.73623 A12 120.29248 A13 120.04914 A14 119.26792 A15 115.80887 A16 119.86364 A17 120.92881 A18 106.52186 D1 119.60149 D2 -120.87745 D3 176.13042 D4 71.92348 D5 -179.53404 D6 -0.10382 D7 0.07896 D8 -0.08646 D9 -179.80451 D10 179.78702 D11 -179.85893 D12 179.77233 D13 179.75442 D14 -47.10883 D15 -32.66115 D16 142.10686 D17 59.25969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5447 estimate D2E/DX2 ! ! R2 R(1,6) 1.5153 estimate D2E/DX2 ! ! R3 R(1,17) 1.559 estimate D2E/DX2 ! ! R4 R(1,20) 1.1126 estimate D2E/DX2 ! ! R5 R(2,3) 1.092 estimate D2E/DX2 ! ! R6 R(2,4) 1.0923 estimate D2E/DX2 ! ! R7 R(2,5) 1.0924 estimate D2E/DX2 ! ! R8 R(6,7) 1.3986 estimate D2E/DX2 ! ! R9 R(6,11) 1.396 estimate D2E/DX2 ! ! R10 R(7,8) 1.3899 estimate D2E/DX2 ! ! R11 R(7,16) 1.0854 estimate D2E/DX2 ! ! R12 R(8,9) 1.3918 estimate D2E/DX2 ! ! R13 R(8,15) 1.0839 estimate D2E/DX2 ! ! R14 R(9,10) 1.39 estimate D2E/DX2 ! ! R15 R(9,14) 1.0834 estimate D2E/DX2 ! ! R16 R(10,11) 1.3921 estimate D2E/DX2 ! ! R17 R(10,13) 1.0839 estimate D2E/DX2 ! ! R18 R(11,12) 1.0852 estimate D2E/DX2 ! ! R19 R(17,18) 1.1944 estimate D2E/DX2 ! ! R20 R(17,19) 1.1916 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.5934 estimate D2E/DX2 ! ! A2 A(2,1,17) 115.8089 estimate D2E/DX2 ! ! A3 A(2,1,20) 106.5219 estimate D2E/DX2 ! ! A4 A(6,1,17) 115.9914 estimate D2E/DX2 ! ! A5 A(6,1,20) 106.9062 estimate D2E/DX2 ! ! A6 A(17,1,20) 96.8585 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.872 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.9292 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.3388 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.6877 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.4821 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.3794 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.3787 estimate D2E/DX2 ! ! A14 A(1,6,11) 121.6615 estimate D2E/DX2 ! ! A15 A(7,6,11) 117.9574 estimate D2E/DX2 ! ! A16 A(6,7,8) 121.1462 estimate D2E/DX2 ! ! A17 A(6,7,16) 119.5858 estimate D2E/DX2 ! ! A18 A(8,7,16) 119.2679 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.1891 estimate D2E/DX2 ! ! A20 A(7,8,15) 119.7611 estimate D2E/DX2 ! ! A21 A(9,8,15) 120.0491 estimate D2E/DX2 ! ! A22 A(8,9,10) 119.371 estimate D2E/DX2 ! ! A23 A(8,9,14) 120.2925 estimate D2E/DX2 ! ! A24 A(10,9,14) 120.3365 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.1721 estimate D2E/DX2 ! ! A26 A(9,10,13) 120.0915 estimate D2E/DX2 ! ! A27 A(11,10,13) 119.7362 estimate D2E/DX2 ! ! A28 A(6,11,10) 121.1634 estimate D2E/DX2 ! ! A29 A(6,11,12) 119.4156 estimate D2E/DX2 ! ! A30 A(10,11,12) 119.4209 estimate D2E/DX2 ! ! A31 A(1,17,18) 119.8636 estimate D2E/DX2 ! ! A32 A(1,17,19) 120.9288 estimate D2E/DX2 ! ! A33 A(18,17,19) 119.0043 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 176.1304 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -64.2681 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 55.253 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -47.1088 estimate D2E/DX2 ! ! D5 D(17,1,2,4) 72.4927 estimate D2E/DX2 ! ! D6 D(17,1,2,5) -167.9863 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 59.2597 estimate D2E/DX2 ! ! D8 D(20,1,2,4) 178.8612 estimate D2E/DX2 ! ! D9 D(20,1,2,5) -61.6178 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 71.9235 estimate D2E/DX2 ! ! D11 D(2,1,6,11) -107.5032 estimate D2E/DX2 ! ! D12 D(17,1,6,7) -64.7538 estimate D2E/DX2 ! ! D13 D(17,1,6,11) 115.8195 estimate D2E/DX2 ! ! D14 D(20,1,6,7) -171.4347 estimate D2E/DX2 ! ! D15 D(20,1,6,11) 9.1386 estimate D2E/DX2 ! ! D16 D(2,1,17,18) -32.6611 estimate D2E/DX2 ! ! D17 D(2,1,17,19) 142.1069 estimate D2E/DX2 ! ! D18 D(6,1,17,18) 102.6192 estimate D2E/DX2 ! ! D19 D(6,1,17,19) -82.6127 estimate D2E/DX2 ! ! D20 D(20,1,17,18) -144.768 estimate D2E/DX2 ! ! D21 D(20,1,17,19) 30.0 estimate D2E/DX2 ! ! D22 D(1,6,7,8) -179.534 estimate D2E/DX2 ! ! D23 D(1,6,7,16) 0.6082 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -0.0865 estimate D2E/DX2 ! ! D25 D(11,6,7,16) -179.9443 estimate D2E/DX2 ! ! D26 D(1,6,11,10) 179.7453 estimate D2E/DX2 ! ! D27 D(1,6,11,12) -0.3644 estimate D2E/DX2 ! ! D28 D(7,6,11,10) 0.3052 estimate D2E/DX2 ! ! D29 D(7,6,11,12) -179.8045 estimate D2E/DX2 ! ! D30 D(6,7,8,9) -0.1038 estimate D2E/DX2 ! ! D31 D(6,7,8,15) -179.7981 estimate D2E/DX2 ! ! D32 D(16,7,8,9) 179.7544 estimate D2E/DX2 ! ! D33 D(16,7,8,15) 0.0602 estimate D2E/DX2 ! ! D34 D(7,8,9,10) 0.079 estimate D2E/DX2 ! ! D35 D(7,8,9,14) -179.8589 estimate D2E/DX2 ! ! D36 D(15,8,9,10) 179.7723 estimate D2E/DX2 ! ! D37 D(15,8,9,14) -0.1656 estimate D2E/DX2 ! ! D38 D(8,9,10,11) 0.137 estimate D2E/DX2 ! ! D39 D(8,9,10,13) -179.9854 estimate D2E/DX2 ! ! D40 D(14,9,10,11) -179.9251 estimate D2E/DX2 ! ! D41 D(14,9,10,13) -0.0476 estimate D2E/DX2 ! ! D42 D(9,10,11,6) -0.335 estimate D2E/DX2 ! ! D43 D(9,10,11,12) 179.7748 estimate D2E/DX2 ! ! D44 D(13,10,11,6) 179.787 estimate D2E/DX2 ! ! D45 D(13,10,11,12) -0.1032 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= 108 maximum allowed number of steps= 120. 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 1.544742 3 1 0 1.020304 0.000000 1.933787 4 1 0 -0.503957 0.887071 1.934926 5 1 0 -0.522211 -0.873330 1.942262 6 6 0 -1.395802 -0.094412 -0.582155 7 6 0 -2.268232 0.996215 -0.508236 8 6 0 -3.555091 0.923922 -1.028316 9 6 0 -3.998676 -0.245691 -1.638461 10 6 0 -3.143582 -1.338483 -1.720402 11 6 0 -1.857333 -1.261449 -1.193628 12 1 0 -1.201207 -2.123153 -1.261038 13 1 0 -3.476869 -2.255070 -2.193311 14 1 0 -5.000700 -0.303124 -2.046469 15 1 0 -4.211437 1.783939 -0.961678 16 1 0 -1.936421 1.917069 -0.039142 17 5 0 0.955254 1.028293 -0.678761 18 1 0 1.168512 2.079171 -0.152655 19 1 0 1.551450 0.747658 -1.671591 20 1 0 0.545227 -0.916797 -0.316405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544742 0.000000 3 H 2.186447 1.091960 0.000000 4 H 2.187420 1.092296 1.763595 0.000000 5 H 2.192668 1.092443 1.772605 1.760511 0.000000 6 C 1.515283 2.545755 3.489477 2.845065 2.782546 7 C 2.528957 3.217459 4.215495 3.015563 3.542420 8 C 3.814412 4.484744 5.528284 4.253419 4.610077 9 C 4.328317 5.116889 6.165346 5.124969 5.030042 10 C 3.825366 4.725971 5.699349 5.028134 4.528031 11 C 2.542771 3.541131 4.433145 4.029344 3.430306 12 H 2.746069 3.717940 4.432809 4.445423 3.504886 13 H 4.688771 5.580950 6.507138 5.979431 5.267085 14 H 5.411739 6.164063 7.224044 6.122807 6.024283 15 H 4.673699 5.215437 6.239974 4.789582 5.394844 16 H 2.725144 3.151756 4.038542 2.647601 3.703010 17 B 1.559043 2.629422 2.808385 2.996765 3.559331 18 H 2.389911 2.927376 2.949264 2.928523 3.995558 19 H 2.400043 3.648395 3.720196 4.153444 4.470750 20 H 1.112611 2.145148 2.475799 3.069726 2.498578 6 7 8 9 10 6 C 0.000000 7 C 1.398594 0.000000 8 C 2.428701 1.389861 0.000000 9 C 2.813116 2.411260 1.391776 0.000000 10 C 2.428590 2.772435 2.401416 1.389998 0.000000 11 C 1.396025 2.394921 2.772283 2.411429 1.392071 12 H 2.148148 3.381673 3.857408 3.390154 2.144655 13 H 3.405159 3.856311 3.386639 2.148894 1.083908 14 H 3.896545 3.394234 2.152223 1.083430 2.151086 15 H 3.405883 2.145265 1.083909 2.150046 3.386073 16 H 2.152484 1.085412 2.141237 3.389432 3.857783 17 B 2.607157 3.228153 4.525074 5.204372 4.846349 18 H 3.388899 3.620834 4.941032 5.857681 5.721218 19 H 3.253037 4.000643 5.149916 5.638416 5.137868 20 H 2.124744 3.407634 4.550568 4.779673 3.969426 11 12 13 14 15 11 C 0.000000 12 H 1.085163 0.000000 13 H 2.146985 2.462758 0.000000 14 H 3.395067 4.285505 2.480668 0.000000 15 H 3.856163 4.941302 4.286035 2.481036 0.000000 16 H 3.382612 4.284502 4.941676 4.283506 2.458555 17 B 3.663148 3.862769 5.719969 6.254333 5.229315 18 H 4.625916 4.950111 6.673041 6.879028 5.448443 19 H 3.985569 3.998403 5.879843 6.646453 5.898196 20 H 2.580814 2.323286 4.635840 5.841834 5.507831 16 17 18 19 20 16 H 0.000000 17 B 3.092057 0.000000 18 H 3.111233 1.194408 0.000000 19 H 4.024631 1.191603 2.055902 0.000000 20 H 3.777069 2.020594 3.064494 2.370532 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707148 -0.322195 0.112808 2 6 0 -2.381495 0.007561 -1.237282 3 1 0 -3.455178 -0.186521 -1.193536 4 1 0 -2.244748 1.060192 -1.494922 5 1 0 -1.955227 -0.585301 -2.049835 6 6 0 -0.201692 -0.155944 0.067553 7 6 0 0.367556 1.120281 0.010361 8 6 0 1.745928 1.290949 -0.041366 9 6 0 2.588982 0.183584 -0.034813 10 6 0 2.038932 -1.091677 0.022203 11 6 0 0.657432 -1.256301 0.069309 12 1 0 0.240994 -2.257557 0.109887 13 1 0 2.684617 -1.962258 0.028150 14 1 0 3.663771 0.314755 -0.072781 15 1 0 2.163163 2.290516 -0.081872 16 1 0 -0.275827 1.994452 0.008507 17 5 0 -2.418603 0.238432 1.381722 18 1 0 -3.002278 1.278993 1.325454 19 1 0 -2.469249 -0.398801 2.387350 20 1 0 -1.907992 -1.398182 0.312343 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3749482 1.0934237 1.0074849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.7752146495 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 ExpMin= 3.15D-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) = -336.396740147 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0047 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19083 -10.17736 -10.17724 -10.17581 -10.17550 Alpha occ. eigenvalues -- -10.17538 -10.16521 -10.16486 -6.75036 -0.86645 Alpha occ. eigenvalues -- -0.79302 -0.75232 -0.72950 -0.64290 -0.61264 Alpha occ. eigenvalues -- -0.58851 -0.52419 -0.49053 -0.47200 -0.45294 Alpha occ. eigenvalues -- -0.43353 -0.42574 -0.41712 -0.40364 -0.38151 Alpha occ. eigenvalues -- -0.36922 -0.35263 -0.34467 -0.33007 -0.30413 Alpha occ. eigenvalues -- -0.26070 -0.25061 Alpha virt. eigenvalues -- -0.06492 -0.01872 -0.01249 -0.00116 0.01412 Alpha virt. eigenvalues -- 0.01651 0.02849 0.03593 0.03916 0.04427 Alpha virt. eigenvalues -- 0.05436 0.06025 0.06168 0.06743 0.06818 Alpha virt. eigenvalues -- 0.09100 0.09558 0.09734 0.10255 0.10417 Alpha virt. eigenvalues -- 0.11270 0.12093 0.12615 0.13451 0.14629 Alpha virt. eigenvalues -- 0.15007 0.15412 0.15631 0.15832 0.16438 Alpha virt. eigenvalues -- 0.17144 0.17687 0.19067 0.19585 0.19933 Alpha virt. eigenvalues -- 0.20277 0.20664 0.21130 0.21912 0.22237 Alpha virt. eigenvalues -- 0.22718 0.22767 0.23502 0.23819 0.24486 Alpha virt. eigenvalues -- 0.24544 0.25149 0.25430 0.26630 0.27529 Alpha virt. eigenvalues -- 0.27776 0.28940 0.29097 0.31594 0.32301 Alpha virt. eigenvalues -- 0.33306 0.35256 0.35872 0.39798 0.41564 Alpha virt. eigenvalues -- 0.42947 0.43491 0.45930 0.47347 0.47738 Alpha virt. eigenvalues -- 0.48570 0.49028 0.50482 0.51272 0.51688 Alpha virt. eigenvalues -- 0.52088 0.52538 0.53297 0.54143 0.54262 Alpha virt. eigenvalues -- 0.55268 0.56120 0.57327 0.58700 0.59950 Alpha virt. eigenvalues -- 0.60482 0.62317 0.62494 0.63041 0.64162 Alpha virt. eigenvalues -- 0.64449 0.64657 0.66365 0.66796 0.67408 Alpha virt. eigenvalues -- 0.68488 0.69338 0.70355 0.70901 0.71495 Alpha virt. eigenvalues -- 0.73056 0.74988 0.75921 0.77445 0.77873 Alpha virt. eigenvalues -- 0.78658 0.80137 0.80683 0.80970 0.81226 Alpha virt. eigenvalues -- 0.83497 0.83785 0.84645 0.86097 0.87056 Alpha virt. eigenvalues -- 0.88535 0.90194 0.91445 0.94901 0.95786 Alpha virt. eigenvalues -- 1.01754 1.02608 1.03302 1.04887 1.07605 Alpha virt. eigenvalues -- 1.11025 1.12301 1.13341 1.15867 1.18447 Alpha virt. eigenvalues -- 1.19646 1.22720 1.23552 1.25978 1.26503 Alpha virt. eigenvalues -- 1.29711 1.30363 1.32440 1.33183 1.34368 Alpha virt. eigenvalues -- 1.35038 1.36373 1.38064 1.40471 1.42904 Alpha virt. eigenvalues -- 1.46487 1.47928 1.49134 1.50997 1.52876 Alpha virt. eigenvalues -- 1.55944 1.56917 1.61178 1.61754 1.63101 Alpha virt. eigenvalues -- 1.63728 1.68331 1.71219 1.75704 1.77331 Alpha virt. eigenvalues -- 1.78136 1.80313 1.84902 1.86997 1.88272 Alpha virt. eigenvalues -- 1.91088 1.91759 1.94623 1.97678 1.99147 Alpha virt. eigenvalues -- 1.99855 2.03948 2.08942 2.12011 2.15813 Alpha virt. eigenvalues -- 2.17181 2.18910 2.20537 2.22411 2.24639 Alpha virt. eigenvalues -- 2.27269 2.29220 2.33167 2.34131 2.35195 Alpha virt. eigenvalues -- 2.37497 2.38746 2.43635 2.48252 2.50711 Alpha virt. eigenvalues -- 2.53701 2.59318 2.66009 2.66764 2.66915 Alpha virt. eigenvalues -- 2.70538 2.70744 2.73130 2.74323 2.75125 Alpha virt. eigenvalues -- 2.76893 2.77278 2.83057 2.83828 2.85015 Alpha virt. eigenvalues -- 2.85555 2.88030 2.90203 2.92409 2.94539 Alpha virt. eigenvalues -- 2.98346 3.03709 3.06139 3.07549 3.10961 Alpha virt. eigenvalues -- 3.12427 3.13306 3.17104 3.18251 3.20491 Alpha virt. eigenvalues -- 3.25377 3.27107 3.28660 3.29717 3.30572 Alpha virt. eigenvalues -- 3.31229 3.32133 3.34242 3.36491 3.37151 Alpha virt. eigenvalues -- 3.43183 3.44271 3.46097 3.49186 3.50510 Alpha virt. eigenvalues -- 3.53345 3.54337 3.56022 3.56552 3.58502 Alpha virt. eigenvalues -- 3.59507 3.61505 3.62866 3.64162 3.66765 Alpha virt. eigenvalues -- 3.68366 3.69908 3.74914 3.76036 3.76953 Alpha virt. eigenvalues -- 3.79308 3.82431 3.83734 3.86474 3.88496 Alpha virt. eigenvalues -- 3.92924 3.94608 3.95100 3.97429 4.02129 Alpha virt. eigenvalues -- 4.08035 4.09404 4.13307 4.24241 4.26301 Alpha virt. eigenvalues -- 4.29266 4.45241 4.53994 4.58056 4.66414 Alpha virt. eigenvalues -- 4.83009 4.87467 5.29800 14.75284 23.65713 Alpha virt. eigenvalues -- 23.89836 24.00421 24.03603 24.05363 24.09719 Alpha virt. eigenvalues -- 24.10939 24.16669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.887294 0.067773 -0.081524 -0.042229 -0.011743 -0.483353 2 C 0.067773 5.291128 0.400390 0.430510 0.414829 -0.031847 3 H -0.081524 0.400390 0.579482 -0.028591 -0.029451 0.062817 4 H -0.042229 0.430510 -0.028591 0.565148 -0.032804 -0.046630 5 H -0.011743 0.414829 -0.029451 -0.032804 0.563555 -0.028362 6 C -0.483353 -0.031847 0.062817 -0.046630 -0.028362 6.348916 7 C 0.153718 0.028791 -0.009042 0.012343 0.001438 0.188854 8 C -0.276899 0.073994 0.001469 0.010498 -0.008309 0.344929 9 C 0.035612 0.001256 -0.000516 0.000683 0.001663 -0.468742 10 C -0.137674 0.016655 0.001769 -0.002120 -0.006119 0.325033 11 C 0.222990 -0.011730 -0.001723 -0.003248 0.015396 -0.680947 12 H -0.012870 -0.001062 -0.000105 0.000067 0.000304 -0.079935 13 H 0.004203 0.000156 -0.000001 -0.000002 0.000011 0.009647 14 H 0.001287 -0.000141 0.000000 0.000000 -0.000001 -0.004653 15 H 0.000666 0.000115 -0.000002 0.000036 0.000001 0.037252 16 H 0.011664 -0.006016 -0.000201 0.000608 0.000190 -0.041099 17 B 0.322334 -0.070766 -0.006834 0.001660 0.008369 -0.139648 18 H -0.119776 0.025384 -0.000214 0.003316 -0.000171 -0.003632 19 H -0.024117 0.004094 0.000544 -0.000214 -0.000256 -0.065363 20 H 0.376640 -0.026509 -0.004963 0.009300 -0.008966 -0.098746 7 8 9 10 11 12 1 C 0.153718 -0.276899 0.035612 -0.137674 0.222990 -0.012870 2 C 0.028791 0.073994 0.001256 0.016655 -0.011730 -0.001062 3 H -0.009042 0.001469 -0.000516 0.001769 -0.001723 -0.000105 4 H 0.012343 0.010498 0.000683 -0.002120 -0.003248 0.000067 5 H 0.001438 -0.008309 0.001663 -0.006119 0.015396 0.000304 6 C 0.188854 0.344929 -0.468742 0.325033 -0.680947 -0.079935 7 C 6.309767 0.051567 0.123492 -0.331812 -0.536876 -0.003811 8 C 0.051567 5.652458 0.297494 0.349842 -0.607784 -0.002462 9 C 0.123492 0.297494 5.123455 0.283536 0.320895 0.023514 10 C -0.331812 0.349842 0.283536 5.443760 -0.072896 -0.049935 11 C -0.536876 -0.607784 0.320895 -0.072896 7.201304 0.455619 12 H -0.003811 -0.002462 0.023514 -0.049935 0.455619 0.589719 13 H -0.013013 0.024616 -0.063113 0.410028 -0.037164 -0.006449 14 H 0.035698 -0.080982 0.433497 -0.073536 0.025342 -0.000441 15 H -0.076070 0.425876 -0.075016 0.024541 -0.003187 0.000108 16 H 0.393849 -0.081127 0.023971 -0.011939 0.046763 -0.000446 17 B 0.006532 -0.000464 0.008138 -0.017866 0.090035 0.000578 18 H 0.043097 0.018466 -0.001400 0.000626 -0.042588 0.000010 19 H -0.020723 -0.003233 0.001615 -0.000294 0.052297 0.000036 20 H -0.040816 0.002093 -0.001961 0.018325 0.048994 0.006716 13 14 15 16 17 18 1 C 0.004203 0.001287 0.000666 0.011664 0.322334 -0.119776 2 C 0.000156 -0.000141 0.000115 -0.006016 -0.070766 0.025384 3 H -0.000001 0.000000 -0.000002 -0.000201 -0.006834 -0.000214 4 H -0.000002 0.000000 0.000036 0.000608 0.001660 0.003316 5 H 0.000011 -0.000001 0.000001 0.000190 0.008369 -0.000171 6 C 0.009647 -0.004653 0.037252 -0.041099 -0.139648 -0.003632 7 C -0.013013 0.035698 -0.076070 0.393849 0.006532 0.043097 8 C 0.024616 -0.080982 0.425876 -0.081127 -0.000464 0.018466 9 C -0.063113 0.433497 -0.075016 0.023971 0.008138 -0.001400 10 C 0.410028 -0.073536 0.024541 -0.011939 -0.017866 0.000626 11 C -0.037164 0.025342 -0.003187 0.046763 0.090035 -0.042588 12 H -0.006449 -0.000441 0.000108 -0.000446 0.000578 0.000010 13 H 0.593207 -0.005655 -0.000438 0.000105 -0.000042 -0.000001 14 H -0.005655 0.593266 -0.005567 -0.000445 -0.000183 0.000000 15 H -0.000438 -0.005567 0.593579 -0.006144 0.000228 0.000003 16 H 0.000105 -0.000445 -0.006144 0.578944 0.000473 -0.000063 17 B -0.000042 -0.000183 0.000228 0.000473 3.866287 0.456231 18 H -0.000001 0.000000 0.000003 -0.000063 0.456231 0.666201 19 H -0.000000 -0.000000 -0.000001 0.000045 0.452908 -0.020498 20 H -0.000129 -0.000004 0.000030 -0.000164 -0.028099 0.007908 19 20 1 C -0.024117 0.376640 2 C 0.004094 -0.026509 3 H 0.000544 -0.004963 4 H -0.000214 0.009300 5 H -0.000256 -0.008966 6 C -0.065363 -0.098746 7 C -0.020723 -0.040816 8 C -0.003233 0.002093 9 C 0.001615 -0.001961 10 C -0.000294 0.018325 11 C 0.052297 0.048994 12 H 0.000036 0.006716 13 H -0.000000 -0.000129 14 H -0.000000 -0.000004 15 H -0.000001 0.000030 16 H 0.000045 -0.000164 17 B 0.452908 -0.028099 18 H -0.020498 0.007908 19 H 0.647142 -0.008377 20 H -0.008377 0.657559 Mulliken charges: 1 1 C 0.106004 2 C -0.607002 3 H 0.116695 4 H 0.121669 5 H 0.120427 6 C 0.855509 7 C -0.316985 8 C -0.192041 9 C -0.068074 10 C -0.169924 11 C -0.481494 12 H 0.080846 13 H 0.084032 14 H 0.082518 15 H 0.083992 16 H 0.091032 17 B 0.050130 18 H -0.032901 19 H -0.015603 20 H 0.091169 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197173 2 C -0.248211 6 C 0.855509 7 C -0.225952 8 C -0.108049 9 C 0.014444 10 C -0.085892 11 C -0.400648 17 B 0.001626 Electronic spatial extent (au): = 1289.0493 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2203 Y= -0.3181 Z= -0.4699 Tot= 0.6087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3610 YY= -52.7781 ZZ= -61.3125 XY= 1.5943 XZ= 1.3694 YZ= -0.3191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4562 YY= 3.0391 ZZ= -5.4953 XY= 1.5943 XZ= 1.3694 YZ= -0.3191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.4574 YYY= -1.9482 ZZZ= -11.3948 XYY= 9.6115 XXY= -6.7713 XXZ= -7.5831 XZZ= 3.4350 YZZ= -0.6625 YYZ= -3.1913 XYZ= 1.1519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1235.9428 YYYY= -332.5844 ZZZZ= -282.0712 XXXY= 26.8211 XXXZ= 28.1905 YYYX= 7.1846 YYYZ= -5.2194 ZZZX= 29.5820 ZZZY= 1.0063 XXYY= -268.8341 XXZZ= -292.1102 YYZZ= -111.2788 XXYZ= -7.6998 YYXZ= 8.0770 ZZXY= 3.0493 N-N= 3.967752146495D+02 E-N=-1.572397450218D+03 KE= 3.348311487527D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012808990 -0.024540184 -0.001134142 2 6 -0.002049428 0.007342447 -0.002153008 3 1 0.000323265 -0.000275750 0.000858454 4 1 0.000463497 0.000793509 0.000787200 5 1 0.000646751 -0.000891363 -0.000916521 6 6 0.001013948 0.003344326 -0.003031782 7 6 0.000126749 0.002406110 0.000059119 8 6 -0.000701645 -0.000540948 -0.000154773 9 6 -0.000075680 0.000745229 0.000151732 10 6 0.000635570 -0.000068749 0.000715674 11 6 0.000243339 -0.001654161 -0.001585411 12 1 0.000024203 0.000560510 0.000027493 13 1 0.000085021 -0.000037021 0.000173869 14 1 0.000003072 0.000019313 -0.000035195 15 1 0.000066873 -0.000031680 0.000073968 16 1 -0.000053381 -0.000481789 -0.000034489 17 5 -0.002310002 0.012832029 0.004857904 18 1 0.001896611 0.001839720 -0.001324179 19 1 -0.002887709 0.000695852 -0.002033992 20 1 -0.010260045 -0.002057401 0.004698078 ------------------------------------------------------------------- Cartesian Forces: Max 0.024540184 RMS 0.004503819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008570667 RMS 0.002242825 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00514 0.00535 0.00564 0.01485 Eigenvalues --- 0.02133 0.02163 0.02169 0.02191 0.02204 Eigenvalues --- 0.02209 0.02210 0.02215 0.02972 0.05350 Eigenvalues --- 0.05385 0.05462 0.06755 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19525 0.20549 Eigenvalues --- 0.22000 0.22000 0.23470 0.24999 0.25078 Eigenvalues --- 0.25289 0.26896 0.28103 0.30825 0.32325 Eigenvalues --- 0.34532 0.34549 0.34587 0.35348 0.35378 Eigenvalues --- 0.35526 0.35526 0.35583 0.42366 0.42475 Eigenvalues --- 0.46271 0.46675 0.47089 0.47260 RFO step: Lambda=-7.01731242D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06327599 RMS(Int)= 0.00633468 Iteration 2 RMS(Cart)= 0.00945035 RMS(Int)= 0.00123383 Iteration 3 RMS(Cart)= 0.00008571 RMS(Int)= 0.00123148 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00123148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91914 -0.00142 0.00000 -0.00494 -0.00494 2.91420 R2 2.86347 -0.00013 0.00000 -0.00040 -0.00040 2.86307 R3 2.94616 0.00746 0.00000 0.02703 0.02703 2.97320 R4 2.10253 -0.00467 0.00000 -0.01414 -0.01414 2.08839 R5 2.06351 0.00061 0.00000 0.00172 0.00172 2.06523 R6 2.06414 0.00071 0.00000 0.00202 0.00202 2.06616 R7 2.06442 0.00007 0.00000 0.00020 0.00020 2.06462 R8 2.64296 0.00128 0.00000 0.00288 0.00288 2.64583 R9 2.63810 0.00055 0.00000 0.00123 0.00123 2.63933 R10 2.62646 0.00029 0.00000 0.00066 0.00067 2.62712 R11 2.05113 -0.00044 0.00000 -0.00122 -0.00122 2.04991 R12 2.63008 -0.00024 0.00000 -0.00058 -0.00057 2.62950 R13 2.04829 -0.00006 0.00000 -0.00017 -0.00017 2.04812 R14 2.62672 0.00077 0.00000 0.00148 0.00148 2.62820 R15 2.04739 0.00001 0.00000 0.00003 0.00003 2.04741 R16 2.63063 -0.00066 0.00000 -0.00144 -0.00144 2.62919 R17 2.04829 -0.00007 0.00000 -0.00020 -0.00020 2.04809 R18 2.05066 -0.00043 0.00000 -0.00120 -0.00120 2.04946 R19 2.25710 0.00137 0.00000 0.00533 0.00533 2.26243 R20 2.25180 0.00009 0.00000 0.00033 0.00033 2.25213 A1 1.96513 0.00660 0.00000 -0.00696 -0.01197 1.95316 A2 2.02125 -0.00367 0.00000 -0.03739 -0.04154 1.97971 A3 1.85916 -0.00114 0.00000 0.02812 0.02860 1.88776 A4 2.02443 -0.00679 0.00000 -0.06396 -0.06687 1.95756 A5 1.86587 -0.00294 0.00000 -0.01048 -0.00830 1.85757 A6 1.69050 0.00857 0.00000 0.12536 0.12669 1.81719 A7 1.93508 0.00090 0.00000 0.00363 0.00360 1.93868 A8 1.93608 0.00113 0.00000 0.00941 0.00941 1.94549 A9 1.94323 -0.00178 0.00000 -0.01158 -0.01158 1.93165 A10 1.87951 -0.00084 0.00000 -0.00327 -0.00331 1.87620 A11 1.89337 -0.00015 0.00000 -0.00584 -0.00587 1.88750 A12 1.87412 0.00074 0.00000 0.00771 0.00774 1.88187 A13 2.10100 -0.00029 0.00000 -0.00133 -0.00133 2.09968 A14 2.12339 -0.00037 0.00000 -0.00164 -0.00163 2.12176 A15 2.05875 0.00066 0.00000 0.00299 0.00297 2.06172 A16 2.11440 -0.00060 0.00000 -0.00219 -0.00221 2.11219 A17 2.08717 0.00015 0.00000 0.00021 0.00020 2.08736 A18 2.08162 0.00045 0.00000 0.00201 0.00200 2.08361 A19 2.09770 -0.00008 0.00000 -0.00030 -0.00030 2.09740 A20 2.09022 -0.00003 0.00000 -0.00026 -0.00026 2.08997 A21 2.09525 0.00011 0.00000 0.00056 0.00056 2.09581 A22 2.08342 0.00034 0.00000 0.00118 0.00118 2.08460 A23 2.09950 -0.00018 0.00000 -0.00064 -0.00064 2.09886 A24 2.10027 -0.00016 0.00000 -0.00054 -0.00054 2.09972 A25 2.09740 0.00032 0.00000 0.00111 0.00110 2.09850 A26 2.09599 -0.00004 0.00000 0.00020 0.00020 2.09620 A27 2.08979 -0.00029 0.00000 -0.00131 -0.00131 2.08848 A28 2.11470 -0.00064 0.00000 -0.00274 -0.00276 2.11194 A29 2.08420 -0.00000 0.00000 -0.00057 -0.00057 2.08363 A30 2.08429 0.00065 0.00000 0.00332 0.00332 2.08761 A31 2.09202 0.00441 0.00000 0.03087 0.02595 2.11796 A32 2.11061 -0.00272 0.00000 -0.01184 -0.01676 2.09384 A33 2.07702 -0.00150 0.00000 -0.00449 -0.00943 2.06758 D1 3.07406 0.00183 0.00000 0.04345 0.04340 3.11746 D2 -1.12169 0.00210 0.00000 0.04789 0.04787 -1.07382 D3 0.96435 0.00261 0.00000 0.05623 0.05617 1.02052 D4 -0.82220 -0.00543 0.00000 -0.10746 -0.10735 -0.92955 D5 1.26524 -0.00516 0.00000 -0.10302 -0.10288 1.16235 D6 -2.93191 -0.00465 0.00000 -0.09468 -0.09458 -3.02649 D7 1.03428 0.00252 0.00000 0.04259 0.04251 1.07679 D8 3.12172 0.00279 0.00000 0.04704 0.04698 -3.11449 D9 -1.07543 0.00329 0.00000 0.05537 0.05528 -1.02015 D10 1.25530 -0.00222 0.00000 -0.06559 -0.06483 1.19047 D11 -1.87629 -0.00226 0.00000 -0.06740 -0.06664 -1.94293 D12 -1.13017 0.00361 0.00000 0.07340 0.07274 -1.05742 D13 2.02143 0.00357 0.00000 0.07159 0.07093 2.09236 D14 -2.99210 -0.00180 0.00000 -0.04175 -0.04184 -3.03394 D15 0.15950 -0.00184 0.00000 -0.04356 -0.04366 0.11584 D16 -0.57004 0.00136 0.00000 0.07764 0.07633 -0.49371 D17 2.48023 0.00367 0.00000 0.26423 0.26266 2.74289 D18 1.79104 -0.00029 0.00000 -0.05327 -0.05086 1.74019 D19 -1.44186 0.00202 0.00000 0.13332 0.13547 -1.30639 D20 -2.52668 -0.00101 0.00000 -0.01428 -0.01498 -2.54166 D21 0.52360 0.00129 0.00000 0.17231 0.17134 0.69494 D22 -3.13346 0.00026 0.00000 0.00894 0.00894 -3.12452 D23 0.01061 -0.00001 0.00000 -0.00066 -0.00065 0.00996 D24 -0.00151 0.00030 0.00000 0.01066 0.01067 0.00916 D25 -3.14062 0.00002 0.00000 0.00106 0.00107 -3.13955 D26 3.13715 -0.00032 0.00000 -0.01087 -0.01087 3.12628 D27 -0.00636 -0.00011 0.00000 -0.00378 -0.00379 -0.01015 D28 0.00533 -0.00035 0.00000 -0.01262 -0.01262 -0.00729 D29 -3.13818 -0.00015 0.00000 -0.00552 -0.00554 3.13947 D30 -0.00181 -0.00012 0.00000 -0.00426 -0.00425 -0.00607 D31 -3.13807 -0.00016 0.00000 -0.00558 -0.00557 3.13954 D32 3.13731 0.00015 0.00000 0.00531 0.00532 -3.14056 D33 0.00105 0.00012 0.00000 0.00399 0.00400 0.00505 D34 0.00138 -0.00001 0.00000 -0.00052 -0.00051 0.00087 D35 -3.13913 -0.00001 0.00000 -0.00047 -0.00047 -3.13960 D36 3.13762 0.00003 0.00000 0.00080 0.00081 3.13843 D37 -0.00289 0.00003 0.00000 0.00085 0.00085 -0.00204 D38 0.00239 -0.00004 0.00000 -0.00140 -0.00141 0.00098 D39 -3.14134 -0.00002 0.00000 -0.00045 -0.00046 3.14138 D40 -3.14029 -0.00004 0.00000 -0.00145 -0.00145 3.14145 D41 -0.00083 -0.00001 0.00000 -0.00050 -0.00050 -0.00133 D42 -0.00585 0.00023 0.00000 0.00819 0.00818 0.00233 D43 3.13766 0.00003 0.00000 0.00110 0.00109 3.13875 D44 3.13788 0.00021 0.00000 0.00724 0.00724 -3.13807 D45 -0.00180 0.00000 0.00000 0.00015 0.00014 -0.00166 Item Value Threshold Converged? Maximum Force 0.008571 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.370103 0.001800 NO RMS Displacement 0.068365 0.001200 NO Predicted change in Energy=-4.155548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028608 -0.077136 0.010445 2 6 0 -0.003350 0.009579 1.549799 3 1 0 1.008016 0.026949 1.963569 4 1 0 -0.512953 0.915474 1.889069 5 1 0 -0.529708 -0.848872 1.973676 6 6 0 -1.364799 -0.136271 -0.581465 7 6 0 -2.211076 0.976763 -0.508709 8 6 0 -3.499526 0.932313 -1.028914 9 6 0 -3.967140 -0.226700 -1.640653 10 6 0 -3.135386 -1.338118 -1.725565 11 6 0 -1.847254 -1.290822 -1.201908 12 1 0 -1.208161 -2.164290 -1.271322 13 1 0 -3.488632 -2.246490 -2.199599 14 1 0 -4.970394 -0.262237 -2.048168 15 1 0 -4.137840 1.805482 -0.959642 16 1 0 -1.860008 1.886589 -0.033646 17 5 0 0.911668 1.038692 -0.660789 18 1 0 1.073405 2.103500 -0.137931 19 1 0 1.355600 0.869301 -1.753751 20 1 0 0.528159 -1.021875 -0.271031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542126 0.000000 3 H 2.187411 1.092872 0.000000 4 H 2.192668 1.093364 1.763058 0.000000 5 H 2.182102 1.092548 1.769677 1.766453 0.000000 6 C 1.515070 2.533199 3.483402 2.816975 2.780993 7 C 2.529112 3.169693 4.168556 2.938829 3.510296 8 C 3.814051 4.441221 5.485670 4.175467 4.583447 9 C 4.326025 5.093765 6.148734 5.069014 5.026571 10 C 3.822913 4.727996 5.713221 5.002141 4.551187 11 C 2.541986 3.558499 4.461987 4.025201 3.466350 12 H 2.743854 3.759787 4.491936 4.467251 3.566600 13 H 4.686296 5.594195 6.536079 5.964050 5.303282 14 H 5.409452 6.139281 7.205487 6.062806 6.019889 15 H 4.673821 5.159124 6.179658 4.695431 5.354304 16 H 2.724891 3.078578 3.958875 2.540562 3.644419 17 B 1.573347 2.604425 2.814279 2.923440 3.546952 18 H 2.422558 2.896953 2.955104 2.834901 3.968041 19 H 2.401882 3.674141 3.827381 4.094357 4.516660 20 H 1.105130 2.159125 2.514703 3.082738 2.487513 6 7 8 9 10 6 C 0.000000 7 C 1.400115 0.000000 8 C 2.428816 1.390213 0.000000 9 C 2.811092 2.411095 1.391473 0.000000 10 C 2.426599 2.773763 2.402660 1.390782 0.000000 11 C 1.396675 2.398923 2.775295 2.412213 1.391308 12 H 2.147859 3.384321 3.859801 3.391552 2.145482 13 H 3.403241 3.857541 3.387538 2.149638 1.083804 14 H 3.894535 3.393949 2.151576 1.083443 2.151475 15 H 3.406344 2.145352 1.083820 2.150041 3.387295 16 H 2.153440 1.084766 2.142247 3.389464 3.858486 17 B 2.563031 3.127058 4.427806 5.134600 4.812651 18 H 3.340379 3.492109 4.803877 5.752834 5.663853 19 H 3.128258 3.779266 4.909339 5.435583 5.004243 20 H 2.112807 3.399185 4.540429 4.766119 3.954396 11 12 13 14 15 11 C 0.000000 12 H 1.084529 0.000000 13 H 2.145416 2.463535 0.000000 14 H 3.395312 4.286688 2.481091 0.000000 15 H 3.859090 4.943607 4.286892 2.480624 0.000000 16 H 3.385401 4.285600 4.942278 4.283719 2.460196 17 B 3.651177 3.889153 5.702893 6.181900 5.116132 18 H 4.602577 4.970326 6.632124 6.765591 5.284042 19 H 3.902426 4.001035 5.776982 6.433137 5.628936 20 H 2.565434 2.306621 4.621003 5.828324 5.499062 16 17 18 19 20 16 H 0.000000 17 B 2.965540 0.000000 18 H 2.943270 1.197228 0.000000 19 H 3.785997 1.191778 2.052744 0.000000 20 H 3.770791 2.131883 3.175370 2.541587 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709389 -0.395272 0.122523 2 6 0 -2.385977 -0.021210 -1.211814 3 1 0 -3.463734 -0.197192 -1.168912 4 1 0 -2.234594 1.033902 -1.455264 5 1 0 -1.976515 -0.615711 -2.031919 6 6 0 -0.209099 -0.190149 0.072615 7 6 0 0.324904 1.101321 -0.012648 8 6 0 1.698384 1.305670 -0.079636 9 6 0 2.568903 0.220400 -0.055428 10 6 0 2.052868 -1.067922 0.035177 11 6 0 0.677665 -1.268857 0.099821 12 1 0 0.286140 -2.277974 0.167606 13 1 0 2.721058 -1.921019 0.054651 14 1 0 3.639615 0.378188 -0.105701 15 1 0 2.089335 2.314271 -0.147073 16 1 0 -0.342064 1.956562 -0.033475 17 5 0 -2.362521 0.302490 1.372310 18 1 0 -2.909174 1.363484 1.278412 19 1 0 -2.235336 -0.177019 2.455929 20 1 0 -1.871678 -1.473829 0.300540 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3653255 1.1124073 1.0191658 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6974818124 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.013899 -0.004559 -0.004443 Ang= 1.75 deg. ExpMin= 3.15D-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) = -336.400765974 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012412166 -0.007696337 0.003958551 2 6 -0.001466080 -0.000112299 0.000315752 3 1 0.000194985 -0.000167500 0.000239853 4 1 0.000544371 -0.000359078 -0.000575227 5 1 0.000052477 -0.000150243 0.001215321 6 6 -0.000071464 0.004392216 -0.003378328 7 6 -0.000452336 0.000273753 -0.000064024 8 6 -0.000172084 -0.000212286 -0.000349727 9 6 -0.000027077 0.000394313 0.000129155 10 6 0.000408010 -0.000028052 0.000203318 11 6 -0.000040652 -0.000183624 -0.000701063 12 1 0.000103198 0.000101927 -0.000063662 13 1 -0.000092429 -0.000031247 0.000061498 14 1 -0.000004511 -0.000057636 0.000044459 15 1 -0.000005010 0.000007483 -0.000060820 16 1 -0.000233320 -0.000175931 0.000120695 17 5 -0.011689848 0.005796032 -0.004996332 18 1 0.002206402 -0.001877946 0.000914730 19 1 0.002000213 -0.000987674 0.000476075 20 1 -0.003667010 0.001074129 0.002509772 ------------------------------------------------------------------- Cartesian Forces: Max 0.012412166 RMS 0.002876340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008182541 RMS 0.001420694 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.03D-03 DEPred=-4.16D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 5.0454D-01 1.4067D+00 Trust test= 9.69D-01 RLast= 4.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00473 0.00562 0.00871 0.01485 Eigenvalues --- 0.02137 0.02162 0.02170 0.02186 0.02204 Eigenvalues --- 0.02209 0.02210 0.02215 0.02606 0.04949 Eigenvalues --- 0.05406 0.05453 0.06651 0.15510 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16088 0.17308 0.20080 Eigenvalues --- 0.22000 0.22000 0.23494 0.25008 0.25163 Eigenvalues --- 0.25292 0.27252 0.28261 0.30951 0.32084 Eigenvalues --- 0.34533 0.34583 0.34591 0.35347 0.35378 Eigenvalues --- 0.35526 0.35526 0.35583 0.42361 0.42473 Eigenvalues --- 0.46269 0.46674 0.47081 0.47256 RFO step: Lambda=-4.41525422D-03 EMin= 2.29892870D-03 Quartic linear search produced a step of 0.19028. Iteration 1 RMS(Cart)= 0.05138961 RMS(Int)= 0.00807242 Iteration 2 RMS(Cart)= 0.01280087 RMS(Int)= 0.00305337 Iteration 3 RMS(Cart)= 0.00013702 RMS(Int)= 0.00305165 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00305165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91420 0.00116 -0.00094 0.00189 0.00095 2.91514 R2 2.86307 0.00195 -0.00008 0.00709 0.00701 2.87008 R3 2.97320 -0.00058 0.00514 0.01333 0.01847 2.99166 R4 2.08839 -0.00321 -0.00269 -0.01983 -0.02252 2.06587 R5 2.06523 0.00027 0.00033 0.00191 0.00224 2.06747 R6 2.06616 -0.00073 0.00038 -0.00126 -0.00088 2.06528 R7 2.06462 0.00056 0.00004 0.00201 0.00205 2.06667 R8 2.64583 0.00061 0.00055 0.00332 0.00387 2.64970 R9 2.63933 0.00021 0.00023 0.00129 0.00152 2.64085 R10 2.62712 0.00017 0.00013 0.00086 0.00099 2.62811 R11 2.04991 -0.00017 -0.00023 -0.00128 -0.00151 2.04840 R12 2.62950 -0.00035 -0.00011 -0.00123 -0.00134 2.62817 R13 2.04812 0.00001 -0.00003 -0.00008 -0.00011 2.04801 R14 2.62820 0.00010 0.00028 0.00106 0.00134 2.62954 R15 2.04741 -0.00001 0.00000 -0.00002 -0.00001 2.04740 R16 2.62919 -0.00029 -0.00027 -0.00160 -0.00188 2.62731 R17 2.04809 0.00003 -0.00004 -0.00002 -0.00006 2.04804 R18 2.04946 -0.00002 -0.00023 -0.00076 -0.00099 2.04847 R19 2.26243 -0.00097 0.00101 -0.00136 -0.00034 2.26209 R20 2.25213 0.00045 0.00006 0.00224 0.00230 2.25444 A1 1.95316 0.00388 -0.00228 0.00298 -0.00598 1.94718 A2 1.97971 0.00318 -0.00790 -0.01181 -0.02630 1.95341 A3 1.88776 -0.00232 0.00544 0.01673 0.02082 1.90858 A4 1.95756 -0.00818 -0.01272 -0.10304 -0.11754 1.84002 A5 1.85757 0.00040 -0.00158 -0.00408 -0.00115 1.85642 A6 1.81719 0.00296 0.02411 0.11331 0.13825 1.95544 A7 1.93868 -0.00004 0.00069 0.00070 0.00138 1.94006 A8 1.94549 -0.00082 0.00179 -0.00115 0.00063 1.94612 A9 1.93165 0.00168 -0.00220 0.00714 0.00493 1.93658 A10 1.87620 0.00013 -0.00063 -0.00440 -0.00503 1.87116 A11 1.88750 -0.00076 -0.00112 -0.00736 -0.00848 1.87902 A12 1.88187 -0.00025 0.00147 0.00466 0.00612 1.88798 A13 2.09968 0.00128 -0.00025 0.00506 0.00480 2.10448 A14 2.12176 -0.00100 -0.00031 -0.00564 -0.00595 2.11581 A15 2.06172 -0.00028 0.00057 0.00063 0.00118 2.06290 A16 2.11219 -0.00001 -0.00042 -0.00113 -0.00157 2.11062 A17 2.08736 0.00011 0.00004 0.00080 0.00082 2.08819 A18 2.08361 -0.00011 0.00038 0.00029 0.00065 2.08427 A19 2.09740 0.00003 -0.00006 -0.00002 -0.00008 2.09732 A20 2.08997 0.00001 -0.00005 -0.00001 -0.00006 2.08990 A21 2.09581 -0.00005 0.00011 0.00005 0.00015 2.09596 A22 2.08460 0.00003 0.00022 0.00059 0.00081 2.08541 A23 2.09886 0.00003 -0.00012 -0.00003 -0.00014 2.09872 A24 2.09972 -0.00006 -0.00010 -0.00056 -0.00066 2.09906 A25 2.09850 0.00013 0.00021 0.00103 0.00123 2.09973 A26 2.09620 -0.00012 0.00004 -0.00049 -0.00045 2.09575 A27 2.08848 -0.00000 -0.00025 -0.00054 -0.00078 2.08771 A28 2.11194 0.00010 -0.00053 -0.00116 -0.00171 2.11023 A29 2.08363 -0.00015 -0.00011 -0.00125 -0.00136 2.08227 A30 2.08761 0.00005 0.00063 0.00239 0.00303 2.09064 A31 2.11796 0.00013 0.00494 0.02491 0.01449 2.13245 A32 2.09384 0.00006 -0.00319 -0.00025 -0.01882 2.07502 A33 2.06758 0.00007 -0.00179 0.00412 -0.01342 2.05416 D1 3.11746 0.00230 0.00826 0.04151 0.05019 -3.11554 D2 -1.07382 0.00188 0.00911 0.03564 0.04516 -1.02866 D3 1.02052 0.00216 0.01069 0.04557 0.05667 1.07719 D4 -0.92955 -0.00295 -0.02043 -0.10845 -0.12889 -1.05844 D5 1.16235 -0.00337 -0.01958 -0.11433 -0.13391 1.02844 D6 -3.02649 -0.00309 -0.01800 -0.10440 -0.12240 3.13429 D7 1.07679 0.00101 0.00809 0.03446 0.04214 1.11893 D8 -3.11449 0.00060 0.00894 0.02859 0.03712 -3.07737 D9 -1.02015 0.00087 0.01052 0.03851 0.04863 -0.97152 D10 1.19047 0.00018 -0.01234 -0.07059 -0.08110 1.10937 D11 -1.94293 0.00005 -0.01268 -0.07899 -0.08984 -2.03277 D12 -1.05742 -0.00056 0.01384 0.02997 0.04269 -1.01474 D13 2.09236 -0.00068 0.01350 0.02157 0.03395 2.12631 D14 -3.03394 -0.00025 -0.00796 -0.05123 -0.05991 -3.09385 D15 0.11584 -0.00038 -0.00831 -0.05963 -0.06865 0.04719 D16 -0.49371 0.00174 0.01452 0.28430 0.29647 -0.19724 D17 2.74289 -0.00156 0.04998 -0.07489 -0.02529 2.71760 D18 1.74019 0.00273 -0.00968 0.18889 0.18264 1.92283 D19 -1.30639 -0.00057 0.02578 -0.17030 -0.13912 -1.44552 D20 -2.54166 0.00108 -0.00285 0.20017 0.19329 -2.34837 D21 0.69494 -0.00222 0.03260 -0.15902 -0.12847 0.56647 D22 -3.12452 -0.00010 0.00170 -0.00158 0.00009 -3.12443 D23 0.00996 -0.00017 -0.00012 -0.00909 -0.00923 0.00073 D24 0.00916 0.00002 0.00203 0.00650 0.00854 0.01770 D25 -3.13955 -0.00005 0.00020 -0.00100 -0.00079 -3.14033 D26 3.12628 0.00001 -0.00207 -0.00346 -0.00555 3.12073 D27 -0.01015 0.00004 -0.00072 0.00094 0.00019 -0.00995 D28 -0.00729 -0.00011 -0.00240 -0.01171 -0.01410 -0.02140 D29 3.13947 -0.00009 -0.00105 -0.00730 -0.00836 3.13110 D30 -0.00607 0.00008 -0.00081 0.00122 0.00041 -0.00566 D31 3.13954 0.00001 -0.00106 -0.00255 -0.00361 3.13594 D32 -3.14056 0.00015 0.00101 0.00871 0.00971 -3.13085 D33 0.00505 0.00007 0.00076 0.00494 0.00570 0.01074 D34 0.00087 -0.00008 -0.00010 -0.00390 -0.00400 -0.00313 D35 -3.13960 -0.00009 -0.00009 -0.00410 -0.00419 3.13939 D36 3.13843 -0.00001 0.00015 -0.00012 0.00003 3.13846 D37 -0.00204 -0.00001 0.00016 -0.00032 -0.00016 -0.00220 D38 0.00098 -0.00002 -0.00027 -0.00125 -0.00152 -0.00054 D39 3.14138 -0.00000 -0.00009 -0.00002 -0.00012 3.14127 D40 3.14145 -0.00001 -0.00028 -0.00105 -0.00133 3.14012 D41 -0.00133 0.00001 -0.00010 0.00018 0.00008 -0.00126 D42 0.00233 0.00012 0.00156 0.00924 0.01079 0.01312 D43 3.13875 0.00009 0.00021 0.00481 0.00500 -3.13944 D44 -3.13807 0.00010 0.00138 0.00801 0.00939 -3.12869 D45 -0.00166 0.00008 0.00003 0.00359 0.00360 0.00194 Item Value Threshold Converged? Maximum Force 0.008183 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.240052 0.001800 NO RMS Displacement 0.050699 0.001200 NO Predicted change in Energy=-2.992683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045725 -0.138928 0.019281 2 6 0 0.003916 0.037435 1.551224 3 1 0 1.013145 0.083221 1.971132 4 1 0 -0.506338 0.961513 1.834336 5 1 0 -0.515853 -0.798813 2.027213 6 6 0 -1.350515 -0.167087 -0.577723 7 6 0 -2.186369 0.955317 -0.490433 8 6 0 -3.473478 0.930715 -1.016643 9 6 0 -3.949096 -0.214186 -1.646898 10 6 0 -3.126132 -1.331523 -1.749542 11 6 0 -1.838018 -1.304484 -1.227043 12 1 0 -1.203396 -2.179041 -1.313490 13 1 0 -3.487066 -2.228882 -2.238461 14 1 0 -4.952305 -0.235475 -2.055493 15 1 0 -4.105056 1.807516 -0.933794 16 1 0 -1.831586 1.850605 0.007134 17 5 0 0.784638 1.065618 -0.694405 18 1 0 1.067058 2.073940 -0.114367 19 1 0 1.276516 0.886265 -1.766380 20 1 0 0.503439 -1.101896 -0.222181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542627 0.000000 3 H 2.189743 1.094058 0.000000 4 H 2.193209 1.092901 1.760381 0.000000 5 H 2.186917 1.093634 1.766059 1.770886 0.000000 6 C 1.518780 2.531547 3.485141 2.793636 2.807389 7 C 2.537602 3.131808 4.129981 2.868291 3.493728 8 C 3.821264 4.414086 5.456632 4.114967 4.582998 9 C 4.329019 5.090932 6.148367 5.035259 5.062414 10 C 3.822525 4.750400 5.742694 4.996551 4.621820 11 C 2.541718 3.593359 4.503685 4.034867 3.548803 12 H 2.738365 3.817977 4.562853 4.500864 3.679408 13 H 4.684647 5.628930 6.581671 5.970848 5.391584 14 H 5.412422 6.135716 7.204295 6.027452 6.055406 15 H 4.682518 5.117827 6.132518 4.618337 5.333187 16 H 2.735450 3.006804 3.882452 2.425991 3.582078 17 B 1.583121 2.590277 2.849984 2.841125 3.546065 18 H 2.440854 2.837573 2.883605 2.740531 3.917228 19 H 2.398844 3.653289 3.831871 4.018630 4.521440 20 H 1.093213 2.166232 2.544587 3.083272 2.488089 6 7 8 9 10 6 C 0.000000 7 C 1.402163 0.000000 8 C 2.429977 1.390737 0.000000 9 C 2.810333 2.410882 1.390766 0.000000 10 C 2.425260 2.774553 2.403229 1.391491 0.000000 11 C 1.397479 2.402216 2.777608 2.412815 1.390314 12 H 2.147314 3.386422 3.861601 3.392739 2.146005 13 H 3.402043 3.858307 3.387635 2.149981 1.083774 14 H 3.893760 3.393788 2.150846 1.083436 2.151706 15 H 3.407834 2.145733 1.083760 2.149446 3.387817 16 H 2.155126 1.083968 2.142458 3.388662 3.858459 17 B 2.468209 2.980042 4.272421 4.995335 4.706774 18 H 3.328898 3.460857 4.768389 5.722409 5.643919 19 H 3.069812 3.691122 4.809004 5.341562 4.929723 20 H 2.106520 3.396933 4.536358 4.758457 3.944534 11 12 13 14 15 11 C 0.000000 12 H 1.084005 0.000000 13 H 2.144023 2.464387 0.000000 14 H 3.395275 4.287462 2.480741 0.000000 15 H 3.861346 4.945344 4.286791 2.479889 0.000000 16 H 3.387893 4.286807 4.942219 4.283112 2.460867 17 B 3.574830 3.855302 5.611175 6.038039 4.951446 18 H 4.592523 4.967968 6.615595 6.733060 5.243396 19 H 3.845853 3.968775 5.711279 6.335621 5.522971 20 H 2.556015 2.294446 4.610815 5.820384 5.496298 16 17 18 19 20 16 H 0.000000 17 B 2.820105 0.000000 18 H 2.909773 1.197046 0.000000 19 H 3.706158 1.192997 2.045383 0.000000 20 H 3.771232 2.236109 3.227263 2.633435 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714704 -0.464022 0.115136 2 6 0 -2.412747 0.015722 -1.174159 3 1 0 -3.494327 -0.139462 -1.118791 4 1 0 -2.247491 1.082285 -1.346110 5 1 0 -2.043241 -0.531593 -2.045907 6 6 0 -0.216654 -0.219430 0.063019 7 6 0 0.290875 1.085586 -0.010527 8 6 0 1.660495 1.317098 -0.079043 9 6 0 2.551225 0.249052 -0.068659 10 6 0 2.061200 -1.050642 0.014524 11 6 0 0.692019 -1.280875 0.087386 12 1 0 0.319593 -2.296717 0.153956 13 1 0 2.746668 -1.890063 0.023032 14 1 0 3.618375 0.427818 -0.124037 15 1 0 2.031559 2.333492 -0.140604 16 1 0 -0.392876 1.926481 -0.029610 17 5 0 -2.225488 0.321525 1.391179 18 1 0 -2.902392 1.305095 1.305677 19 1 0 -2.131668 -0.195608 2.462165 20 1 0 -1.847015 -1.544286 0.218279 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3614048 1.1335402 1.0327996 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.7053165465 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999950 -0.007134 -0.006323 -0.002988 Ang= -1.14 deg. ExpMin= 3.15D-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) = -336.399753566 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003870957 0.013208518 0.005205350 2 6 0.000201206 -0.004180043 0.001886475 3 1 -0.000065231 -0.000040544 -0.000840198 4 1 0.000222028 -0.001001045 -0.000540651 5 1 -0.000479477 0.000490391 0.001050030 6 6 -0.002182607 0.001179594 -0.001039291 7 6 -0.000223562 -0.001677251 -0.000350223 8 6 0.000026220 0.000123642 -0.000647213 9 6 -0.000161304 0.000288509 0.000119562 10 6 0.000510023 -0.000217917 -0.000556826 11 6 -0.000996793 0.000915041 -0.000456499 12 1 0.000025477 -0.000341030 0.000026601 13 1 -0.000221913 -0.000017891 -0.000033097 14 1 -0.000009436 -0.000072920 0.000126728 15 1 -0.000003556 0.000048194 -0.000120738 16 1 -0.000395434 0.000354609 0.000640113 17 5 0.017364147 -0.015113728 0.002132107 18 1 -0.008166188 0.001366468 -0.001750377 19 1 -0.005295565 0.002842274 -0.003150795 20 1 0.003722922 0.001845130 -0.001701057 ------------------------------------------------------------------- Cartesian Forces: Max 0.017364147 RMS 0.003932535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006637559 RMS 0.001896353 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.01D-03 DEPred=-2.99D-03 R=-3.38D-01 Trust test=-3.38D-01 RLast= 5.66D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00544 0.00577 0.01472 0.02086 Eigenvalues --- 0.02151 0.02170 0.02172 0.02202 0.02209 Eigenvalues --- 0.02209 0.02214 0.02305 0.03776 0.04869 Eigenvalues --- 0.05363 0.05441 0.06777 0.14209 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16066 0.16259 0.18239 Eigenvalues --- 0.21999 0.22000 0.23504 0.24983 0.25110 Eigenvalues --- 0.25286 0.27292 0.28171 0.30867 0.31993 Eigenvalues --- 0.34529 0.34562 0.34590 0.35350 0.35379 Eigenvalues --- 0.35526 0.35526 0.35583 0.42355 0.42475 Eigenvalues --- 0.46272 0.46674 0.47080 0.47255 RFO step: Lambda=-1.59528252D-03 EMin= 2.29660228D-03 Quartic linear search produced a step of -0.59277. Iteration 1 RMS(Cart)= 0.05450394 RMS(Int)= 0.00328334 Iteration 2 RMS(Cart)= 0.00371888 RMS(Int)= 0.00084458 Iteration 3 RMS(Cart)= 0.00001317 RMS(Int)= 0.00084450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91514 0.00101 -0.00056 0.00548 0.00492 2.92007 R2 2.87008 0.00423 -0.00416 0.01320 0.00904 2.87912 R3 2.99166 -0.00523 -0.01095 -0.00514 -0.01609 2.97557 R4 2.06587 0.00031 0.01335 -0.01453 -0.00118 2.06470 R5 2.06747 -0.00038 -0.00133 0.00084 -0.00049 2.06698 R6 2.06528 -0.00109 0.00052 -0.00344 -0.00292 2.06236 R7 2.06667 0.00031 -0.00122 0.00239 0.00118 2.06784 R8 2.64970 -0.00018 -0.00229 0.00213 -0.00016 2.64954 R9 2.64085 0.00061 -0.00090 0.00139 0.00049 2.64135 R10 2.62811 0.00028 -0.00059 0.00086 0.00027 2.62838 R11 2.04840 0.00046 0.00089 -0.00030 0.00059 2.04899 R12 2.62817 -0.00040 0.00079 -0.00141 -0.00063 2.62754 R13 2.04801 0.00003 0.00007 0.00002 0.00009 2.04810 R14 2.62954 -0.00013 -0.00079 0.00038 -0.00041 2.62912 R15 2.04740 -0.00004 0.00001 -0.00007 -0.00007 2.04733 R16 2.62731 0.00001 0.00111 -0.00107 0.00005 2.62736 R17 2.04804 0.00010 0.00003 0.00018 0.00021 2.04825 R18 2.04847 0.00029 0.00059 0.00003 0.00062 2.04909 R19 2.26209 -0.00162 0.00020 -0.00627 -0.00606 2.25603 R20 2.25444 0.00022 -0.00137 0.00257 0.00120 2.25564 A1 1.94718 0.00037 0.00354 0.01241 0.01920 1.96638 A2 1.95341 0.00664 0.01559 0.02052 0.03954 1.99296 A3 1.90858 -0.00170 -0.01234 0.00161 -0.00956 1.89902 A4 1.84002 -0.00357 0.06967 -0.08667 -0.01686 1.82317 A5 1.85642 0.00196 0.00068 0.00467 0.00251 1.85892 A6 1.95544 -0.00398 -0.08195 0.04489 -0.03739 1.91805 A7 1.94006 -0.00121 -0.00082 -0.00384 -0.00469 1.93537 A8 1.94612 -0.00059 -0.00037 -0.00719 -0.00756 1.93856 A9 1.93658 0.00184 -0.00292 0.01753 0.01463 1.95121 A10 1.87116 0.00065 0.00298 -0.00276 0.00018 1.87134 A11 1.87902 -0.00001 0.00503 -0.00422 0.00080 1.87982 A12 1.88798 -0.00069 -0.00363 -0.00003 -0.00361 1.88437 A13 2.10448 0.00100 -0.00285 0.00746 0.00459 2.10907 A14 2.11581 0.00017 0.00353 -0.00496 -0.00146 2.11435 A15 2.06290 -0.00117 -0.00070 -0.00251 -0.00321 2.05968 A16 2.11062 0.00059 0.00093 0.00077 0.00171 2.11233 A17 2.08819 0.00010 -0.00049 0.00123 0.00075 2.08893 A18 2.08427 -0.00069 -0.00039 -0.00205 -0.00243 2.08183 A19 2.09732 0.00017 0.00005 0.00034 0.00038 2.09770 A20 2.08990 -0.00005 0.00004 0.00006 0.00010 2.09001 A21 2.09596 -0.00012 -0.00009 -0.00040 -0.00049 2.09547 A22 2.08541 -0.00023 -0.00048 -0.00036 -0.00084 2.08457 A23 2.09872 0.00014 0.00009 0.00056 0.00064 2.09936 A24 2.09906 0.00008 0.00039 -0.00020 0.00020 2.09926 A25 2.09973 -0.00011 -0.00073 0.00037 -0.00035 2.09938 A26 2.09575 -0.00014 0.00026 -0.00097 -0.00071 2.09504 A27 2.08771 0.00025 0.00046 0.00060 0.00106 2.08877 A28 2.11023 0.00076 0.00101 0.00131 0.00235 2.11257 A29 2.08227 -0.00024 0.00081 -0.00142 -0.00063 2.08164 A30 2.09064 -0.00051 -0.00180 0.00012 -0.00168 2.08896 A31 2.13245 -0.00226 -0.00859 0.00322 -0.00709 2.12536 A32 2.07502 0.00332 0.01115 0.00858 0.01802 2.09304 A33 2.05416 0.00075 0.00796 0.00357 0.00980 2.06397 D1 -3.11554 0.00070 -0.02975 0.01973 -0.01057 -3.12611 D2 -1.02866 0.00031 -0.02677 0.00884 -0.01845 -1.04711 D3 1.07719 0.00029 -0.03359 0.01594 -0.01821 1.05898 D4 -1.05844 0.00081 0.07640 -0.06801 0.00859 -1.04985 D5 1.02844 0.00043 0.07938 -0.07891 0.00071 1.02915 D6 3.13429 0.00041 0.07256 -0.07181 0.00095 3.13524 D7 1.11893 -0.00087 -0.02498 0.00553 -0.01913 1.09980 D8 -3.07737 -0.00126 -0.02200 -0.00536 -0.02701 -3.10438 D9 -0.97152 -0.00128 -0.02883 0.00173 -0.02678 -0.99830 D10 1.10937 0.00200 0.04807 -0.06244 -0.01546 1.09391 D11 -2.03277 0.00157 0.05325 -0.08176 -0.02964 -2.06240 D12 -1.01474 -0.00402 -0.02530 -0.03942 -0.06408 -1.07882 D13 2.12631 -0.00445 -0.02012 -0.05875 -0.07826 2.04805 D14 -3.09385 0.00136 0.03551 -0.05069 -0.01469 -3.10854 D15 0.04719 0.00093 0.04069 -0.07002 -0.02886 0.01834 D16 -0.19724 -0.00591 -0.17574 -0.01931 -0.19451 -0.39175 D17 2.71760 0.00362 0.01499 0.06089 0.07637 2.79398 D18 1.92283 -0.00397 -0.10826 -0.04802 -0.15892 1.76390 D19 -1.44552 0.00557 0.08247 0.03219 0.11197 -1.33355 D20 -2.34837 -0.00568 -0.11458 -0.07029 -0.18269 -2.53106 D21 0.56647 0.00386 0.07615 0.00991 0.08820 0.65467 D22 -3.12443 -0.00068 -0.00005 -0.01906 -0.01911 3.13965 D23 0.00073 -0.00063 0.00547 -0.02260 -0.01712 -0.01639 D24 0.01770 -0.00026 -0.00506 -0.00030 -0.00537 0.01232 D25 -3.14033 -0.00021 0.00047 -0.00385 -0.00338 3.13947 D26 3.12073 0.00062 0.00329 0.01334 0.01661 3.13734 D27 -0.00995 0.00045 -0.00011 0.01232 0.01219 0.00224 D28 -0.02140 0.00020 0.00836 -0.00554 0.00283 -0.01857 D29 3.13110 0.00002 0.00496 -0.00656 -0.00159 3.12951 D30 -0.00566 0.00019 -0.00024 0.00590 0.00566 0.00001 D31 3.13594 0.00011 0.00214 0.00111 0.00325 3.13919 D32 -3.13085 0.00013 -0.00576 0.00941 0.00365 -3.12720 D33 0.01074 0.00006 -0.00338 0.00461 0.00124 0.01199 D34 -0.00313 -0.00008 0.00237 -0.00569 -0.00331 -0.00644 D35 3.13939 -0.00012 0.00249 -0.00624 -0.00375 3.13564 D36 3.13846 -0.00000 -0.00002 -0.00088 -0.00089 3.13757 D37 -0.00220 -0.00004 0.00010 -0.00143 -0.00133 -0.00353 D38 -0.00054 0.00003 0.00090 -0.00010 0.00080 0.00026 D39 3.14127 -0.00001 0.00007 0.00030 0.00036 -3.14156 D40 3.14012 0.00006 0.00079 0.00045 0.00124 3.14137 D41 -0.00126 0.00002 -0.00005 0.00085 0.00080 -0.00045 D42 0.01312 -0.00008 -0.00639 0.00582 -0.00058 0.01254 D43 -3.13944 0.00010 -0.00297 0.00684 0.00387 -3.13557 D44 -3.12869 -0.00004 -0.00556 0.00543 -0.00014 -3.12883 D45 0.00194 0.00014 -0.00214 0.00644 0.00431 0.00625 Item Value Threshold Converged? Maximum Force 0.006638 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 0.234539 0.001800 NO RMS Displacement 0.055769 0.001200 NO Predicted change in Energy=-1.727134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045671 -0.142885 0.057114 2 6 0 0.025053 0.035845 1.591836 3 1 0 1.041496 0.064018 1.994879 4 1 0 -0.459386 0.973023 1.871244 5 1 0 -0.507517 -0.780693 2.088859 6 6 0 -1.351470 -0.165882 -0.550105 7 6 0 -2.194148 0.950826 -0.456966 8 6 0 -3.469445 0.934895 -1.011865 9 6 0 -3.930448 -0.198459 -1.672390 10 6 0 -3.102705 -1.311561 -1.779542 11 6 0 -1.825499 -1.291023 -1.230570 12 1 0 -1.186438 -2.161959 -1.324639 13 1 0 -3.452163 -2.200191 -2.292403 14 1 0 -4.925593 -0.214513 -2.100394 15 1 0 -4.104371 1.809013 -0.925711 16 1 0 -1.854650 1.837582 0.066551 17 5 0 0.791699 1.007938 -0.716470 18 1 0 0.942945 2.091378 -0.238420 19 1 0 1.183432 0.821214 -1.828423 20 1 0 0.502766 -1.106737 -0.179117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545232 0.000000 3 H 2.188471 1.093797 0.000000 4 H 2.188927 1.091354 1.759040 0.000000 5 H 2.200183 1.094256 1.766865 1.767822 0.000000 6 C 1.523564 2.554099 3.500869 2.820612 2.838024 7 C 2.545048 3.155889 4.155401 2.903525 3.510571 8 C 3.828886 4.449614 5.490675 4.168240 4.618522 9 C 4.336335 5.133815 6.183686 5.096860 5.118832 10 C 3.827712 4.792136 5.771730 5.053187 4.688427 11 C 2.545118 3.626444 4.523197 4.075956 3.607786 12 H 2.739342 3.847581 4.575791 4.535459 3.744435 13 H 4.689092 5.672584 6.610628 6.030089 5.466386 14 H 5.419726 6.180949 7.242581 6.093534 6.114719 15 H 4.690277 5.151147 6.168857 4.669877 5.360184 16 H 2.744732 3.017621 3.905334 2.439496 3.572095 17 B 1.574606 2.619349 2.881804 2.874491 3.571699 18 H 2.425773 2.901307 3.017868 2.769103 3.971003 19 H 2.404004 3.695513 3.900144 4.050855 4.557467 20 H 1.092590 2.161013 2.527282 3.074918 2.504135 6 7 8 9 10 6 C 0.000000 7 C 1.402076 0.000000 8 C 2.431204 1.390881 0.000000 9 C 2.812777 2.410985 1.390434 0.000000 10 C 2.427122 2.773639 2.402164 1.391272 0.000000 11 C 1.397740 2.400052 2.775807 2.412409 1.390341 12 H 2.147431 3.384931 3.860110 3.392028 2.145272 13 H 3.403958 3.857504 3.386568 2.149443 1.083887 14 H 3.896167 3.394062 2.150907 1.083401 2.151599 15 H 3.408776 2.145964 1.083806 2.148888 3.386790 16 H 2.155765 1.084281 2.141351 3.387966 3.857823 17 B 2.449225 2.997647 4.271995 4.966674 4.655811 18 H 3.233684 3.345142 4.626538 5.572215 5.506572 19 H 3.005691 3.647703 4.725352 5.216881 4.787701 20 H 2.112115 3.403543 4.543148 4.765314 3.950030 11 12 13 14 15 11 C 0.000000 12 H 1.084332 0.000000 13 H 2.144788 2.464049 0.000000 14 H 3.395004 4.286679 2.480077 0.000000 15 H 3.859589 4.943895 4.285667 2.479706 0.000000 16 H 3.386966 4.286985 4.941692 4.282222 2.458992 17 B 3.521256 3.785649 5.548516 6.008083 4.965582 18 H 4.482107 4.879039 6.477144 6.574482 5.101715 19 H 3.724599 3.843098 5.552739 6.202167 5.454493 20 H 2.561314 2.297634 4.615527 5.827044 5.503155 16 17 18 19 20 16 H 0.000000 17 B 2.881770 0.000000 18 H 2.825590 1.193839 0.000000 19 H 3.722078 1.193632 2.049209 0.000000 20 H 3.779785 2.200927 3.228810 2.626882 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725436 -0.451326 0.093906 2 6 0 -2.461975 0.083840 -1.154633 3 1 0 -3.539175 -0.088874 -1.075875 4 1 0 -2.314524 1.159416 -1.266199 5 1 0 -2.113247 -0.401533 -2.071256 6 6 0 -0.221904 -0.211941 0.036173 7 6 0 0.297785 1.089743 -0.000718 8 6 0 1.669738 1.312795 -0.051144 9 6 0 2.552656 0.238761 -0.065808 10 6 0 2.052028 -1.058573 -0.021834 11 6 0 0.680539 -1.279309 0.035968 12 1 0 0.301139 -2.294327 0.075573 13 1 0 2.731498 -1.902974 -0.032752 14 1 0 3.621397 0.410637 -0.110634 15 1 0 2.048827 2.327693 -0.081274 16 1 0 -0.377814 1.937813 -0.003505 17 5 0 -2.178312 0.216772 1.445916 18 1 0 -2.698485 1.290987 1.472997 19 1 0 -1.963010 -0.333138 2.483221 20 1 0 -1.865638 -1.533498 0.148662 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3460030 1.1301304 1.0338609 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.4830426642 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999522 -0.028221 -0.012640 -0.000668 Ang= -3.54 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999753 -0.021147 -0.006330 0.002475 Ang= -2.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.402820508 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001563257 0.003675361 0.006109918 2 6 -0.000060727 -0.001214381 -0.001017162 3 1 -0.000082705 -0.000092885 -0.000602751 4 1 -0.000142359 0.000169884 0.000375606 5 1 -0.000100756 0.000350581 -0.000691562 6 6 -0.000582613 0.002257159 -0.000731183 7 6 0.000509488 -0.000411442 0.000541228 8 6 -0.000202191 -0.000208784 -0.000081410 9 6 -0.000048673 0.000412111 0.000018472 10 6 0.000582117 -0.000370489 -0.000164049 11 6 -0.000198182 0.000049444 -0.000987024 12 1 -0.000091755 -0.000160647 0.000099839 13 1 -0.000022302 -0.000020141 0.000064549 14 1 -0.000000989 -0.000012594 -0.000006487 15 1 0.000089049 0.000030167 0.000014304 16 1 -0.000164717 -0.000067772 0.000091908 17 5 -0.001375040 -0.003083459 -0.003478906 18 1 -0.001063790 -0.000059775 0.000770017 19 1 0.000123788 -0.000305792 0.000579333 20 1 0.001269099 -0.000936545 -0.000904638 ------------------------------------------------------------------- Cartesian Forces: Max 0.006109918 RMS 0.001255178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003423556 RMS 0.000786837 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 DE= -2.05D-03 DEPred=-1.73D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 4.2426D-01 1.1293D+00 Trust test= 1.19D+00 RLast= 3.76D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00425 0.00579 0.01451 0.02049 Eigenvalues --- 0.02165 0.02170 0.02187 0.02201 0.02209 Eigenvalues --- 0.02212 0.02214 0.02318 0.03696 0.04763 Eigenvalues --- 0.05319 0.05485 0.06899 0.11847 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16031 0.16106 0.16516 0.17701 Eigenvalues --- 0.22000 0.22001 0.23522 0.25004 0.25153 Eigenvalues --- 0.25332 0.27049 0.28631 0.30922 0.32606 Eigenvalues --- 0.34539 0.34587 0.34706 0.35352 0.35378 Eigenvalues --- 0.35526 0.35527 0.35583 0.42377 0.42482 Eigenvalues --- 0.46305 0.46677 0.47082 0.47253 RFO step: Lambda=-1.10332465D-03 EMin= 2.27422632D-03 Quartic linear search produced a step of 0.25724. Iteration 1 RMS(Cart)= 0.10675527 RMS(Int)= 0.00318144 Iteration 2 RMS(Cart)= 0.00511444 RMS(Int)= 0.00044697 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00044695 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92007 -0.00201 0.00151 -0.00958 -0.00807 2.91199 R2 2.87912 0.00055 0.00413 0.00541 0.00954 2.88866 R3 2.97557 -0.00257 0.00061 -0.01154 -0.01093 2.96465 R4 2.06470 0.00155 -0.00610 0.00164 -0.00446 2.06023 R5 2.06698 -0.00030 0.00045 -0.00082 -0.00037 2.06661 R6 2.06236 0.00031 -0.00098 0.00073 -0.00025 2.06211 R7 2.06784 -0.00053 0.00083 -0.00160 -0.00077 2.06707 R8 2.64954 -0.00059 0.00095 -0.00101 -0.00004 2.64950 R9 2.64135 0.00054 0.00052 0.00213 0.00266 2.64401 R10 2.62838 0.00011 0.00032 0.00059 0.00092 2.62930 R11 2.04899 -0.00006 -0.00024 -0.00052 -0.00076 2.04824 R12 2.62754 -0.00006 -0.00051 -0.00058 -0.00109 2.62645 R13 2.04810 -0.00003 -0.00001 -0.00013 -0.00013 2.04796 R14 2.62912 0.00031 0.00024 0.00125 0.00147 2.63059 R15 2.04733 0.00000 -0.00002 0.00000 -0.00002 2.04731 R16 2.62736 -0.00041 -0.00047 -0.00169 -0.00216 2.62521 R17 2.04825 -0.00001 0.00004 -0.00001 0.00003 2.04828 R18 2.04909 0.00007 -0.00010 0.00012 0.00002 2.04911 R19 2.25603 0.00012 -0.00165 -0.00011 -0.00176 2.25427 R20 2.25564 -0.00045 0.00090 -0.00192 -0.00101 2.25462 A1 1.96638 0.00074 0.00340 0.01096 0.01389 1.98027 A2 1.99296 0.00334 0.00341 0.02819 0.02964 2.02259 A3 1.89902 -0.00086 0.00290 0.00686 0.00802 1.90703 A4 1.82317 -0.00342 -0.03457 -0.05972 -0.09370 1.72947 A5 1.85892 0.00094 0.00035 0.00357 0.00507 1.86400 A6 1.91805 -0.00095 0.02594 0.00723 0.03179 1.94983 A7 1.93537 -0.00070 -0.00085 -0.00648 -0.00734 1.92803 A8 1.93856 0.00068 -0.00178 0.00619 0.00439 1.94295 A9 1.95121 -0.00068 0.00503 -0.00417 0.00085 1.95206 A10 1.87134 0.00013 -0.00125 0.00169 0.00043 1.87177 A11 1.87982 0.00064 -0.00198 0.00260 0.00062 1.88044 A12 1.88437 -0.00003 0.00064 0.00048 0.00111 1.88549 A13 2.10907 -0.00006 0.00242 0.00124 0.00353 2.11259 A14 2.11435 -0.00007 -0.00191 -0.00196 -0.00398 2.11036 A15 2.05968 0.00012 -0.00052 0.00049 -0.00009 2.05959 A16 2.11233 -0.00012 0.00004 -0.00098 -0.00092 2.11142 A17 2.08893 0.00015 0.00040 0.00157 0.00196 2.09089 A18 2.08183 -0.00004 -0.00046 -0.00063 -0.00111 2.08073 A19 2.09770 0.00009 0.00008 0.00063 0.00071 2.09841 A20 2.09001 -0.00013 0.00001 -0.00110 -0.00109 2.08892 A21 2.09547 0.00004 -0.00009 0.00047 0.00038 2.09586 A22 2.08457 0.00003 -0.00001 0.00034 0.00032 2.08489 A23 2.09936 0.00000 0.00013 0.00004 0.00018 2.09954 A24 2.09926 -0.00003 -0.00012 -0.00038 -0.00050 2.09876 A25 2.09938 -0.00017 0.00023 -0.00074 -0.00051 2.09887 A26 2.09504 0.00009 -0.00030 0.00031 0.00001 2.09505 A27 2.08877 0.00008 0.00007 0.00042 0.00050 2.08926 A28 2.11257 0.00004 0.00016 0.00027 0.00046 2.11303 A29 2.08164 0.00007 -0.00051 0.00026 -0.00026 2.08138 A30 2.08896 -0.00011 0.00035 -0.00054 -0.00020 2.08875 A31 2.12536 -0.00156 0.00190 -0.01157 -0.00989 2.11548 A32 2.09304 0.00048 -0.00021 0.00225 0.00182 2.09487 A33 2.06397 0.00107 -0.00093 0.00770 0.00655 2.07051 D1 -3.12611 0.00071 0.01019 -0.00542 0.00518 -3.12093 D2 -1.04711 0.00086 0.00687 -0.00351 0.00377 -1.04334 D3 1.05898 0.00083 0.00989 -0.00146 0.00884 1.06782 D4 -1.04985 -0.00081 -0.03095 -0.05531 -0.08650 -1.13635 D5 1.02915 -0.00066 -0.03426 -0.05341 -0.08792 0.94124 D6 3.13524 -0.00069 -0.03124 -0.05136 -0.08284 3.05240 D7 1.09980 -0.00035 0.00592 -0.02097 -0.01521 1.08459 D8 -3.10438 -0.00020 0.00260 -0.01906 -0.01663 -3.12101 D9 -0.99830 -0.00023 0.00562 -0.01701 -0.01155 -1.00985 D10 1.09391 0.00034 -0.02484 -0.11008 -0.13425 0.95966 D11 -2.06240 0.00018 -0.03073 -0.12871 -0.15877 -2.22117 D12 -1.07882 -0.00190 -0.00550 -0.11074 -0.11640 -1.19522 D13 2.04805 -0.00207 -0.01140 -0.12936 -0.14092 1.90713 D14 -3.10854 0.00033 -0.01919 -0.09310 -0.11280 3.06185 D15 0.01834 0.00016 -0.02508 -0.11173 -0.13732 -0.11898 D16 -0.39175 -0.00039 0.02623 -0.06651 -0.03980 -0.43155 D17 2.79398 -0.00025 0.01314 -0.02322 -0.00960 2.78438 D18 1.76390 0.00014 0.00610 -0.07804 -0.07098 1.69292 D19 -1.33355 0.00028 -0.00699 -0.03475 -0.04078 -1.37433 D20 -2.53106 -0.00094 0.00273 -0.10121 -0.09991 -2.63098 D21 0.65467 -0.00080 -0.01036 -0.05791 -0.06972 0.58495 D22 3.13965 -0.00021 -0.00489 -0.01796 -0.02293 3.11672 D23 -0.01639 -0.00022 -0.00678 -0.02071 -0.02755 -0.04394 D24 0.01232 -0.00005 0.00081 0.00012 0.00093 0.01326 D25 3.13947 -0.00006 -0.00107 -0.00263 -0.00369 3.13578 D26 3.13734 0.00024 0.00284 0.01846 0.02123 -3.12462 D27 0.00224 0.00023 0.00319 0.01892 0.02204 0.02428 D28 -0.01857 0.00008 -0.00290 0.00035 -0.00254 -0.02111 D29 3.12951 0.00007 -0.00256 0.00081 -0.00173 3.12779 D30 0.00001 -0.00002 0.00156 -0.00155 0.00000 0.00001 D31 3.13919 0.00002 -0.00009 0.00027 0.00018 3.13937 D32 -3.12720 -0.00002 0.00344 0.00117 0.00457 -3.12262 D33 0.01199 0.00003 0.00178 0.00298 0.00475 0.01673 D34 -0.00644 0.00006 -0.00188 0.00247 0.00060 -0.00584 D35 3.13564 0.00001 -0.00204 -0.00018 -0.00222 3.13342 D36 3.13757 0.00002 -0.00022 0.00065 0.00042 3.13799 D37 -0.00353 -0.00003 -0.00038 -0.00200 -0.00239 -0.00593 D38 0.00026 -0.00003 -0.00019 -0.00201 -0.00219 -0.00192 D39 -3.14156 -0.00008 0.00006 -0.00427 -0.00421 3.13742 D40 3.14137 0.00001 -0.00002 0.00065 0.00063 -3.14119 D41 -0.00045 -0.00003 0.00023 -0.00161 -0.00139 -0.00185 D42 0.01254 -0.00004 0.00263 0.00059 0.00320 0.01574 D43 -3.13557 -0.00003 0.00228 0.00012 0.00238 -3.13319 D44 -3.12883 0.00000 0.00238 0.00284 0.00521 -3.12361 D45 0.00625 0.00001 0.00203 0.00237 0.00439 0.01064 Item Value Threshold Converged? Maximum Force 0.003424 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.345260 0.001800 NO RMS Displacement 0.107801 0.001200 NO Predicted change in Energy=-6.804402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048264 -0.182844 0.113516 2 6 0 0.044845 0.097700 1.628719 3 1 0 1.066831 0.109317 2.017792 4 1 0 -0.397062 1.070322 1.851174 5 1 0 -0.513878 -0.662589 2.182156 6 6 0 -1.348283 -0.185828 -0.508015 7 6 0 -2.206471 0.913394 -0.363178 8 6 0 -3.466069 0.921235 -0.954152 9 6 0 -3.894836 -0.168837 -1.702218 10 6 0 -3.051139 -1.264663 -1.860783 11 6 0 -1.790151 -1.267345 -1.277878 12 1 0 -1.137608 -2.122605 -1.413971 13 1 0 -3.377412 -2.121431 -2.439002 14 1 0 -4.878364 -0.167010 -2.156539 15 1 0 -4.113281 1.781125 -0.826912 16 1 0 -1.895738 1.764686 0.231416 17 5 0 0.717099 0.915642 -0.784926 18 1 0 0.794006 2.049114 -0.421124 19 1 0 1.092074 0.641222 -1.883818 20 1 0 0.476401 -1.168776 -0.068792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540959 0.000000 3 H 2.179244 1.093604 0.000000 4 H 2.188194 1.091221 1.759055 0.000000 5 H 2.196686 1.093848 1.766775 1.768099 0.000000 6 C 1.528612 2.566482 3.507078 2.836990 2.856669 7 C 2.552020 3.114713 4.126751 2.863904 3.439088 8 C 3.835289 4.435758 5.480771 4.160635 4.589157 9 C 4.341097 5.165972 6.207575 5.137756 5.173300 10 C 3.830730 4.859812 5.821413 5.125905 4.810982 11 C 2.547919 3.698495 4.573728 4.146848 3.737170 12 H 2.739012 3.947900 4.649520 4.626486 3.931008 13 H 4.691345 5.760445 6.677615 6.121714 5.628779 14 H 5.424487 6.215805 7.269576 6.137981 6.174027 15 H 4.696811 5.114104 6.141730 4.635479 5.289795 16 H 2.754254 2.914989 3.835127 2.313393 3.406844 17 B 1.568824 2.635647 2.937295 2.866061 3.579063 18 H 2.413215 2.927647 3.128188 2.745909 3.980071 19 H 2.399576 3.705404 3.937781 4.043738 4.561924 20 H 1.090229 2.161421 2.517134 3.076161 2.510706 6 7 8 9 10 6 C 0.000000 7 C 1.402054 0.000000 8 C 2.430976 1.391365 0.000000 9 C 2.812710 2.411395 1.389856 0.000000 10 C 2.427670 2.774926 2.402560 1.392050 0.000000 11 C 1.399147 2.401171 2.775497 2.411739 1.389200 12 H 2.148545 3.385842 3.859809 3.391549 2.144133 13 H 3.404795 3.858796 3.386806 2.150164 1.083901 14 H 3.896081 3.394469 2.150485 1.083391 2.151991 15 H 3.408198 2.145677 1.083736 2.148541 3.387309 16 H 2.156611 1.083880 2.140776 3.387307 3.858653 17 B 2.357058 2.953835 4.186594 4.825709 4.484509 18 H 3.097083 3.208751 4.438972 5.342822 5.276256 19 H 2.920991 3.642365 4.660403 5.055536 4.560607 20 H 2.118625 3.408797 4.549184 4.772386 3.957772 11 12 13 14 15 11 C 0.000000 12 H 1.084345 0.000000 13 H 2.144078 2.463211 0.000000 14 H 3.394089 4.285908 2.480404 0.000000 15 H 3.859206 4.943519 4.286057 2.479615 0.000000 16 H 3.388559 4.288717 4.942509 4.281336 2.457199 17 B 3.360764 3.614773 5.359552 5.861968 4.907484 18 H 4.290780 4.703204 6.234261 6.332350 4.931324 19 H 3.509559 3.582036 5.283633 6.031065 5.432509 20 H 2.570770 2.307449 4.623561 5.834014 5.508342 16 17 18 19 20 16 H 0.000000 17 B 2.929291 0.000000 18 H 2.782343 1.192907 0.000000 19 H 3.829283 1.193095 2.051945 0.000000 20 H 3.784490 2.217111 3.252665 2.636183 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739824 -0.477866 0.004845 2 6 0 -2.528293 0.328447 -1.045265 3 1 0 -3.598780 0.120821 -0.962089 4 1 0 -2.395022 1.402137 -0.903173 5 1 0 -2.218989 0.080887 -2.064847 6 6 0 -0.234161 -0.216571 -0.031984 7 6 0 0.276776 1.084438 0.077901 8 6 0 1.648422 1.317819 0.073726 9 6 0 2.538477 0.256453 -0.040315 10 6 0 2.046303 -1.041618 -0.143178 11 6 0 0.676757 -1.274074 -0.129601 12 1 0 0.303846 -2.289670 -0.202433 13 1 0 2.731834 -1.875999 -0.236434 14 1 0 3.606551 0.437655 -0.051291 15 1 0 2.020521 2.332196 0.157786 16 1 0 -0.402814 1.925738 0.149791 17 5 0 -2.019037 -0.107898 1.503636 18 1 0 -2.422795 0.972339 1.808748 19 1 0 -1.756522 -0.885661 2.369458 20 1 0 -1.879389 -1.543127 -0.180465 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3456781 1.1480058 1.0445440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4729257059 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996812 -0.078957 -0.011476 -0.000879 Ang= -9.15 deg. ExpMin= 3.15D-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) = -336.403849518 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001365713 0.003570447 0.004738844 2 6 0.000753663 -0.000736648 -0.001315957 3 1 -0.000249405 0.000079772 -0.000208397 4 1 0.000179857 0.000108694 0.000564752 5 1 -0.000188638 0.000100474 -0.000605284 6 6 0.000114662 0.001663822 0.000185400 7 6 0.000177738 -0.000116295 0.000728688 8 6 -0.000257547 -0.000250676 -0.000101671 9 6 -0.000063379 0.000357075 0.000161978 10 6 0.000492468 -0.000392899 0.000032540 11 6 -0.000100934 -0.000070367 -0.001345876 12 1 -0.000058021 -0.000087300 0.000139151 13 1 0.000043322 0.000047234 0.000005430 14 1 0.000016010 0.000041145 -0.000069927 15 1 0.000007005 -0.000020615 0.000085446 16 1 -0.000012714 -0.000213778 -0.000428950 17 5 -0.000468948 -0.002741620 -0.002820907 18 1 -0.000891583 0.000253315 0.000702330 19 1 0.000509804 -0.000191475 0.000655400 20 1 0.001362351 -0.001400302 -0.001102990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004738844 RMS 0.001078563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001985827 RMS 0.000573380 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.03D-03 DEPred=-6.80D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 7.1352D-01 1.2303D+00 Trust test= 1.51D+00 RLast= 4.10D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00256 0.00581 0.01454 0.02153 Eigenvalues --- 0.02169 0.02174 0.02195 0.02208 0.02210 Eigenvalues --- 0.02212 0.02219 0.02571 0.03697 0.04544 Eigenvalues --- 0.05302 0.05513 0.06740 0.10745 0.15887 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16033 0.16087 0.16325 0.16773 Eigenvalues --- 0.21998 0.22000 0.23516 0.25106 0.25157 Eigenvalues --- 0.25320 0.26809 0.28461 0.30971 0.32401 Eigenvalues --- 0.34537 0.34585 0.34665 0.35375 0.35391 Eigenvalues --- 0.35526 0.35527 0.35583 0.42382 0.42489 Eigenvalues --- 0.46257 0.46678 0.47072 0.47253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.39779356D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.17311249 RMS(Int)= 0.03214782 Iteration 2 RMS(Cart)= 0.08645049 RMS(Int)= 0.00204311 Iteration 3 RMS(Cart)= 0.00283164 RMS(Int)= 0.00116583 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00116583 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91199 -0.00162 -0.01615 -0.00364 -0.01979 2.89220 R2 2.88866 -0.00008 0.01908 -0.00337 0.01571 2.90437 R3 2.96465 -0.00140 -0.02185 0.00191 -0.01994 2.94471 R4 2.06023 0.00199 -0.00892 0.00837 -0.00055 2.05969 R5 2.06661 -0.00031 -0.00073 -0.00094 -0.00167 2.06494 R6 2.06211 0.00014 -0.00050 -0.00044 -0.00094 2.06117 R7 2.06707 -0.00028 -0.00154 0.00039 -0.00115 2.06592 R8 2.64950 -0.00034 -0.00008 0.00020 0.00018 2.64968 R9 2.64401 0.00068 0.00532 0.00211 0.00749 2.65150 R10 2.62930 0.00017 0.00183 0.00060 0.00243 2.63173 R11 2.04824 -0.00041 -0.00151 -0.00280 -0.00432 2.04392 R12 2.62645 -0.00011 -0.00219 -0.00049 -0.00275 2.62369 R13 2.04796 -0.00001 -0.00026 0.00005 -0.00022 2.04775 R14 2.63059 0.00031 0.00294 0.00062 0.00350 2.63409 R15 2.04731 0.00001 -0.00004 0.00009 0.00006 2.04737 R16 2.62521 -0.00043 -0.00431 -0.00105 -0.00536 2.61984 R17 2.04828 -0.00005 0.00005 -0.00037 -0.00032 2.04796 R18 2.04911 0.00002 0.00005 -0.00019 -0.00014 2.04897 R19 2.25427 0.00040 -0.00352 0.00342 -0.00010 2.25416 R20 2.25462 -0.00040 -0.00203 -0.00125 -0.00328 2.25134 A1 1.98027 0.00084 0.02778 0.01385 0.04319 2.02346 A2 2.02259 0.00194 0.05927 0.00265 0.05823 2.08082 A3 1.90703 -0.00047 0.01603 -0.00154 0.00892 1.91595 A4 1.72947 -0.00188 -0.18739 0.00796 -0.17722 1.55226 A5 1.86400 0.00040 0.01015 -0.00390 0.00697 1.87096 A6 1.94983 -0.00099 0.06358 -0.01883 0.03825 1.98808 A7 1.92803 -0.00012 -0.01468 0.00495 -0.00974 1.91829 A8 1.94295 0.00095 0.00878 0.00928 0.01808 1.96103 A9 1.95206 -0.00086 0.00169 -0.00745 -0.00582 1.94623 A10 1.87177 -0.00034 0.00086 -0.00673 -0.00580 1.86597 A11 1.88044 0.00044 0.00123 0.00013 0.00129 1.88172 A12 1.88549 -0.00006 0.00223 -0.00055 0.00164 1.88713 A13 2.11259 0.00042 0.00706 0.00490 0.01123 2.12382 A14 2.11036 -0.00046 -0.00797 -0.00459 -0.01319 2.09717 A15 2.05959 0.00003 -0.00019 -0.00047 -0.00101 2.05858 A16 2.11142 -0.00010 -0.00183 -0.00021 -0.00190 2.10951 A17 2.09089 0.00004 0.00391 -0.00089 0.00294 2.09383 A18 2.08073 0.00005 -0.00221 0.00122 -0.00107 2.07966 A19 2.09841 0.00008 0.00142 0.00018 0.00160 2.10001 A20 2.08892 -0.00008 -0.00218 0.00008 -0.00210 2.08681 A21 2.09586 0.00000 0.00076 -0.00025 0.00051 2.09636 A22 2.08489 0.00006 0.00064 0.00032 0.00089 2.08577 A23 2.09954 -0.00004 0.00035 -0.00044 -0.00006 2.09948 A24 2.09876 -0.00002 -0.00100 0.00014 -0.00083 2.09793 A25 2.09887 -0.00011 -0.00103 -0.00018 -0.00120 2.09767 A26 2.09505 0.00007 0.00003 0.00036 0.00038 2.09543 A27 2.08926 0.00004 0.00099 -0.00017 0.00082 2.09008 A28 2.11303 0.00003 0.00092 0.00018 0.00123 2.11426 A29 2.08138 -0.00002 -0.00052 -0.00108 -0.00168 2.07970 A30 2.08875 -0.00002 -0.00041 0.00084 0.00034 2.08909 A31 2.11548 -0.00134 -0.01977 -0.00600 -0.02632 2.08915 A32 2.09487 0.00055 0.00365 0.00468 0.00778 2.10264 A33 2.07051 0.00080 0.01309 0.00239 0.01493 2.08544 D1 -3.12093 0.00027 0.01037 -0.03281 -0.02145 3.14080 D2 -1.04334 0.00038 0.00754 -0.03203 -0.02357 -1.06691 D3 1.06782 0.00037 0.01769 -0.03140 -0.01277 1.05505 D4 -1.13635 -0.00025 -0.17300 -0.01061 -0.18417 -1.32052 D5 0.94124 -0.00014 -0.17583 -0.00983 -0.18628 0.75495 D6 3.05240 -0.00015 -0.16569 -0.00920 -0.17549 2.87691 D7 1.08459 -0.00045 -0.03042 -0.03569 -0.06643 1.01816 D8 -3.12101 -0.00034 -0.03325 -0.03491 -0.06855 3.09363 D9 -1.00985 -0.00035 -0.02311 -0.03428 -0.05775 -1.06760 D10 0.95966 0.00008 -0.26850 -0.04463 -0.31229 0.64737 D11 -2.22117 -0.00005 -0.31755 -0.04950 -0.36618 -2.58735 D12 -1.19522 -0.00146 -0.23280 -0.05940 -0.29147 -1.48669 D13 1.90713 -0.00158 -0.28184 -0.06427 -0.34536 1.56177 D14 3.06185 0.00027 -0.22559 -0.04083 -0.26803 2.79382 D15 -0.11898 0.00014 -0.27464 -0.04570 -0.32193 -0.44091 D16 -0.43155 -0.00056 -0.07959 -0.07361 -0.15104 -0.58259 D17 2.78438 -0.00067 -0.01919 -0.09078 -0.10784 2.67653 D18 1.69292 0.00014 -0.14197 -0.05018 -0.19164 1.50128 D19 -1.37433 0.00004 -0.08157 -0.06735 -0.14845 -1.52278 D20 -2.63098 -0.00067 -0.19983 -0.05695 -0.25940 -2.89037 D21 0.58495 -0.00077 -0.13943 -0.07412 -0.21620 0.36875 D22 3.11672 -0.00004 -0.04586 0.01123 -0.03509 3.08163 D23 -0.04394 0.00002 -0.05510 0.01872 -0.03676 -0.08071 D24 0.01326 0.00010 0.00187 0.01605 0.01793 0.03119 D25 3.13578 0.00016 -0.00738 0.02354 0.01626 -3.13114 D26 -3.12462 0.00007 0.04245 -0.00783 0.03415 -3.09047 D27 0.02428 0.00014 0.04408 0.00091 0.04461 0.06888 D28 -0.02111 -0.00004 -0.00508 -0.01243 -0.01748 -0.03859 D29 3.12779 0.00002 -0.00345 -0.00368 -0.00702 3.12077 D30 0.00001 -0.00010 0.00000 -0.00991 -0.01000 -0.01000 D31 3.13937 -0.00004 0.00035 -0.00619 -0.00584 3.13352 D32 -3.12262 -0.00016 0.00914 -0.01734 -0.00839 -3.13101 D33 0.01673 -0.00010 0.00950 -0.01362 -0.00423 0.01251 D34 -0.00584 0.00004 0.00120 -0.00031 0.00093 -0.00491 D35 3.13342 0.00008 -0.00443 0.00752 0.00313 3.13655 D36 3.13799 -0.00002 0.00085 -0.00405 -0.00325 3.13474 D37 -0.00593 0.00002 -0.00479 0.00379 -0.00105 -0.00698 D38 -0.00192 0.00001 -0.00437 0.00392 -0.00040 -0.00233 D39 3.13742 0.00001 -0.00842 0.00676 -0.00170 3.13572 D40 -3.14119 -0.00002 0.00126 -0.00390 -0.00260 3.13939 D41 -0.00185 -0.00003 -0.00278 -0.00107 -0.00390 -0.00574 D42 0.01574 -0.00001 0.00640 0.00262 0.00893 0.02467 D43 -3.13319 -0.00008 0.00476 -0.00617 -0.00159 -3.13478 D44 -3.12361 -0.00001 0.01043 -0.00021 0.01022 -3.11339 D45 0.01064 -0.00007 0.00879 -0.00899 -0.00030 0.01034 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.837770 0.001800 NO RMS Displacement 0.246875 0.001200 NO Predicted change in Energy=-1.161203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035349 -0.247429 0.233842 2 6 0 0.105137 0.246325 1.680816 3 1 0 1.132450 0.180497 2.047329 4 1 0 -0.200482 1.288770 1.778701 5 1 0 -0.524680 -0.356131 2.340773 6 6 0 -1.354677 -0.215242 -0.421092 7 6 0 -2.265307 0.819951 -0.165843 8 6 0 -3.492407 0.870166 -0.822489 9 6 0 -3.829462 -0.102988 -1.753626 10 6 0 -2.927628 -1.128858 -2.031558 11 6 0 -1.702450 -1.174355 -1.384358 12 1 0 -1.004383 -1.972377 -1.611306 13 1 0 -3.183719 -1.896176 -2.752752 14 1 0 -4.786152 -0.066057 -2.260759 15 1 0 -4.183423 1.675645 -0.603548 16 1 0 -2.026223 1.582284 0.563222 17 5 0 0.563339 0.670350 -0.909452 18 1 0 0.454447 1.854438 -0.814733 19 1 0 0.964854 0.197893 -1.926754 20 1 0 0.394646 -1.274875 0.177055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530489 0.000000 3 H 2.162287 1.092720 0.000000 4 H 2.191372 1.090722 1.754177 0.000000 5 H 2.182798 1.093237 1.766397 1.768256 0.000000 6 C 1.536927 2.600407 3.526402 2.904015 2.887324 7 C 2.567502 3.059118 4.105092 2.874812 3.270486 8 C 3.848365 4.426967 5.486420 4.216419 4.507487 9 C 4.348293 5.234356 6.256851 5.252030 5.267805 10 C 3.832517 4.987035 5.902200 5.272601 5.048618 11 C 2.549060 3.831578 4.652822 4.281101 3.991645 12 H 2.731494 4.122103 4.752528 4.772156 4.296660 13 H 4.690470 5.921436 6.781051 6.291077 5.948632 14 H 5.431647 6.289539 7.324633 6.259485 6.278406 15 H 4.711419 5.064881 6.125448 4.657102 5.116986 16 H 2.776043 2.752544 3.760956 2.212887 3.028493 17 B 1.558272 2.664438 3.050638 2.862172 3.577905 18 H 2.386000 2.989282 3.384252 2.734010 3.975239 19 H 2.393839 3.708911 3.977653 4.034652 4.553838 20 H 1.089939 2.158509 2.482013 3.080864 2.524069 6 7 8 9 10 6 C 0.000000 7 C 1.402150 0.000000 8 C 2.430869 1.392652 0.000000 9 C 2.812972 2.412354 1.388399 0.000000 10 C 2.429500 2.778025 2.403523 1.393901 0.000000 11 C 1.403113 2.403922 2.774835 2.410055 1.386362 12 H 2.151009 3.387682 3.859087 3.390566 2.141730 13 H 3.406989 3.861726 3.387308 2.151920 1.083734 14 H 3.896364 3.395341 2.149165 1.083422 2.153181 15 H 3.407425 2.145452 1.083621 2.147442 3.388432 16 H 2.156606 1.081595 2.139394 3.385203 3.859496 17 B 2.168307 2.928579 4.061597 4.539536 4.084499 18 H 2.776951 2.981323 4.067740 4.802594 4.671098 19 H 2.796055 3.731180 4.640962 4.806866 4.113717 20 H 2.130900 3.403120 4.550766 4.789983 3.992092 11 12 13 14 15 11 C 0.000000 12 H 1.084271 0.000000 13 H 2.141888 2.461343 0.000000 14 H 3.391993 4.284579 2.481770 0.000000 15 H 3.858418 4.942665 4.286770 2.478540 0.000000 16 H 3.390716 4.290494 4.943194 4.278914 2.454298 17 B 2.960114 3.151882 4.901557 5.566451 4.861681 18 H 3.761684 4.172197 5.573085 5.765689 4.646117 19 H 3.048240 2.947452 4.719963 5.766740 5.517189 20 H 2.616472 2.375294 4.666313 5.851909 5.502147 16 17 18 19 20 16 H 0.000000 17 B 3.115482 0.000000 18 H 2.850711 1.192851 0.000000 19 H 4.130746 1.191358 2.059429 0.000000 20 H 3.764716 2.234470 3.283264 2.630627 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768479 -0.466343 -0.155464 2 6 0 -2.665115 0.657202 -0.680901 3 1 0 -3.712130 0.346971 -0.641492 4 1 0 -2.581305 1.567518 -0.085941 5 1 0 -2.428936 0.906339 -1.718839 6 6 0 -0.259354 -0.175373 -0.150576 7 6 0 0.244428 1.096863 0.155434 8 6 0 1.616645 1.324354 0.224348 9 6 0 2.511306 0.286307 0.001433 10 6 0 2.026069 -0.988306 -0.286431 11 6 0 0.660029 -1.217014 -0.346653 12 1 0 0.291265 -2.213008 -0.564948 13 1 0 2.716407 -1.803898 -0.467328 14 1 0 3.578783 0.464863 0.050566 15 1 0 1.983017 2.317698 0.455161 16 1 0 -0.435429 1.921298 0.322620 17 5 0 -1.694062 -0.725489 1.379306 18 1 0 -1.788535 0.189732 2.138476 19 1 0 -1.425040 -1.808368 1.796839 20 1 0 -1.920954 -1.367836 -0.748784 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3898937 1.2018035 1.0450881 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7702578819 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.991370 -0.128908 -0.022987 -0.006307 Ang= -15.07 deg. ExpMin= 3.15D-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) = -336.404221491 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003570842 0.000329528 0.000728051 2 6 -0.000354240 -0.000299349 -0.001042221 3 1 -0.000131863 -0.000091339 -0.000156494 4 1 0.000110075 0.000535236 -0.000063669 5 1 -0.000261446 -0.000016158 0.000467030 6 6 0.001259263 0.001524055 0.001449943 7 6 -0.002688262 -0.001018767 -0.000827217 8 6 0.001430355 0.000763076 0.001819616 9 6 0.000694215 -0.001689206 -0.000632961 10 6 -0.001712342 0.000222553 -0.000377563 11 6 0.000270230 -0.000990795 0.000821097 12 1 0.000170373 0.000154437 0.000051225 13 1 0.000168364 0.000279934 -0.000247119 14 1 0.000034554 0.000017161 -0.000068688 15 1 -0.000083555 -0.000063778 0.000111131 16 1 0.000564808 0.000443866 -0.000194649 17 5 0.000368954 0.000109553 -0.001924054 18 1 0.001707632 0.000022200 0.000956869 19 1 0.000699610 0.000388073 0.000063933 20 1 0.001324116 -0.000620279 -0.000934260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570842 RMS 0.000974359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970000 RMS 0.000827935 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.72D-04 DEPred=-1.16D-03 R= 3.20D-01 Trust test= 3.20D-01 RLast= 9.90D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00204 0.00331 0.00651 0.01535 0.02158 Eigenvalues --- 0.02171 0.02173 0.02195 0.02209 0.02211 Eigenvalues --- 0.02212 0.02219 0.02833 0.03663 0.04082 Eigenvalues --- 0.05244 0.05556 0.07469 0.12018 0.14466 Eigenvalues --- 0.15973 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16032 0.16068 0.16156 0.16511 Eigenvalues --- 0.21994 0.22007 0.23487 0.25066 0.25170 Eigenvalues --- 0.25336 0.26961 0.28394 0.30981 0.32238 Eigenvalues --- 0.34550 0.34583 0.34657 0.35376 0.35389 Eigenvalues --- 0.35526 0.35527 0.35583 0.42396 0.42482 Eigenvalues --- 0.46246 0.46677 0.47093 0.47371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.31371407D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.51758 0.85693 -0.37451 Iteration 1 RMS(Cart)= 0.08323503 RMS(Int)= 0.00224376 Iteration 2 RMS(Cart)= 0.00332302 RMS(Int)= 0.00028436 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00028431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89220 -0.00074 0.00652 -0.00302 0.00350 2.89571 R2 2.90437 -0.00092 -0.00401 -0.00331 -0.00731 2.89706 R3 2.94471 0.00191 0.00553 0.00162 0.00715 2.95186 R4 2.05969 0.00107 -0.00141 0.00669 0.00528 2.06497 R5 2.06494 -0.00017 0.00067 -0.00076 -0.00009 2.06485 R6 2.06117 0.00048 0.00036 0.00085 0.00121 2.06238 R7 2.06592 0.00044 0.00027 0.00016 0.00043 2.06635 R8 2.64968 0.00001 -0.00010 -0.00056 -0.00064 2.64904 R9 2.65150 0.00048 -0.00262 0.00082 -0.00178 2.64972 R10 2.63173 -0.00154 -0.00083 -0.00136 -0.00218 2.62955 R11 2.04392 0.00031 0.00180 -0.00017 0.00163 2.04555 R12 2.62369 0.00130 0.00092 0.00122 0.00212 2.62582 R13 2.04775 0.00003 0.00006 0.00005 0.00010 2.04785 R14 2.63409 -0.00108 -0.00114 -0.00081 -0.00197 2.63212 R15 2.04737 0.00000 -0.00003 0.00003 -0.00000 2.04737 R16 2.61984 0.00077 0.00178 0.00063 0.00241 2.62225 R17 2.04796 -0.00007 0.00016 -0.00018 -0.00002 2.04794 R18 2.04897 -0.00001 0.00008 0.00003 0.00011 2.04908 R19 2.25416 -0.00006 -0.00061 0.00128 0.00067 2.25483 R20 2.25134 0.00003 0.00120 -0.00077 0.00043 2.25177 A1 2.02346 -0.00214 -0.01563 0.00108 -0.01478 2.00868 A2 2.08082 -0.00174 -0.01699 0.00115 -0.01700 2.06382 A3 1.91595 0.00167 -0.00130 -0.00008 -0.00239 1.91356 A4 1.55226 0.00397 0.05040 0.02869 0.07952 1.63178 A5 1.87096 -0.00064 -0.00146 -0.00255 -0.00309 1.86787 A6 1.98808 -0.00102 -0.00655 -0.02434 -0.03164 1.95644 A7 1.91829 -0.00028 0.00195 0.00004 0.00200 1.92029 A8 1.96103 -0.00016 -0.00708 0.00276 -0.00432 1.95671 A9 1.94623 0.00050 0.00313 -0.00235 0.00078 1.94701 A10 1.86597 0.00006 0.00296 -0.00135 0.00161 1.86757 A11 1.88172 -0.00006 -0.00039 0.00127 0.00089 1.88261 A12 1.88713 -0.00008 -0.00038 -0.00038 -0.00077 1.88636 A13 2.12382 0.00168 -0.00410 0.00348 -0.00079 2.12304 A14 2.09717 -0.00142 0.00487 -0.00204 0.00266 2.09983 A15 2.05858 -0.00020 0.00045 -0.00009 0.00029 2.05887 A16 2.10951 0.00025 0.00057 0.00019 0.00081 2.11033 A17 2.09383 -0.00040 -0.00069 -0.00108 -0.00179 2.09204 A18 2.07966 0.00015 0.00010 0.00095 0.00102 2.08068 A19 2.10001 0.00001 -0.00051 -0.00009 -0.00058 2.09943 A20 2.08681 0.00000 0.00061 0.00004 0.00065 2.08746 A21 2.09636 -0.00001 -0.00010 0.00004 -0.00007 2.09629 A22 2.08577 0.00028 -0.00031 0.00062 0.00029 2.08607 A23 2.09948 -0.00011 0.00009 -0.00035 -0.00025 2.09923 A24 2.09793 -0.00017 0.00021 -0.00027 -0.00005 2.09789 A25 2.09767 -0.00045 0.00039 -0.00092 -0.00053 2.09714 A26 2.09543 0.00021 -0.00018 0.00052 0.00035 2.09578 A27 2.09008 0.00024 -0.00021 0.00040 0.00019 2.09027 A28 2.11426 0.00012 -0.00042 0.00037 -0.00001 2.11425 A29 2.07970 -0.00026 0.00071 -0.00066 0.00004 2.07974 A30 2.08909 0.00014 -0.00024 0.00029 0.00004 2.08913 A31 2.08915 -0.00043 0.00899 -0.00388 0.00479 2.09395 A32 2.10264 0.00083 -0.00307 0.00528 0.00189 2.10453 A33 2.08544 -0.00022 -0.00475 0.00191 -0.00316 2.08228 D1 3.14080 -0.00123 0.01229 -0.03225 -0.01972 3.12108 D2 -1.06691 -0.00143 0.01278 -0.03215 -0.01914 -1.08604 D3 1.05505 -0.00129 0.00947 -0.03236 -0.02265 1.03239 D4 -1.32052 0.00137 0.05645 0.00699 0.06334 -1.25718 D5 0.75495 0.00116 0.05694 0.00709 0.06393 0.81888 D6 2.87691 0.00130 0.05364 0.00687 0.06041 2.93732 D7 1.01816 -0.00015 0.02635 -0.02957 -0.00336 1.01480 D8 3.09363 -0.00036 0.02684 -0.02947 -0.00277 3.09086 D9 -1.06760 -0.00021 0.02354 -0.02969 -0.00629 -1.07389 D10 0.64737 -0.00055 0.10038 -0.01855 0.08222 0.72960 D11 -2.58735 0.00015 0.11719 -0.00123 0.11638 -2.47098 D12 -1.48669 -0.00018 0.09702 -0.03634 0.06053 -1.42615 D13 1.56177 0.00053 0.11383 -0.01902 0.09468 1.65646 D14 2.79382 -0.00034 0.08706 -0.01991 0.06687 2.86069 D15 -0.44091 0.00036 0.10388 -0.00259 0.10103 -0.33988 D16 -0.58259 0.00131 0.05796 0.00860 0.06686 -0.51573 D17 2.67653 -0.00040 0.04843 -0.02415 0.02457 2.70111 D18 1.50128 0.00077 0.06587 0.02833 0.09486 1.59613 D19 -1.52278 -0.00094 0.05634 -0.00441 0.05257 -1.47021 D20 -2.89037 0.00177 0.08772 0.03564 0.12242 -2.76795 D21 0.36875 0.00005 0.07819 0.00289 0.08013 0.44889 D22 3.08163 0.00063 0.00834 0.01808 0.02644 3.10807 D23 -0.08071 0.00070 0.00742 0.02182 0.02925 -0.05146 D24 0.03119 0.00001 -0.00830 0.00124 -0.00706 0.02413 D25 -3.13114 0.00007 -0.00923 0.00497 -0.00426 -3.13540 D26 -3.09047 -0.00058 -0.00852 -0.01291 -0.02141 -3.11188 D27 0.06888 -0.00068 -0.01326 -0.01339 -0.02663 0.04225 D28 -0.03859 0.00020 0.00748 0.00397 0.01145 -0.02714 D29 3.12077 0.00010 0.00274 0.00349 0.00623 3.12700 D30 -0.01000 -0.00015 0.00483 -0.00455 0.00028 -0.00972 D31 3.13352 -0.00007 0.00289 -0.00187 0.00101 3.13454 D32 -3.13101 -0.00021 0.00576 -0.00824 -0.00248 -3.13349 D33 0.01251 -0.00013 0.00382 -0.00556 -0.00174 0.01077 D34 -0.00491 0.00009 -0.00022 0.00264 0.00241 -0.00250 D35 3.13655 0.00016 -0.00234 0.00524 0.00289 3.13945 D36 3.13474 -0.00000 0.00173 -0.00005 0.00168 3.13642 D37 -0.00698 0.00008 -0.00039 0.00254 0.00216 -0.00482 D38 -0.00233 0.00012 -0.00062 0.00253 0.00190 -0.00042 D39 3.13572 0.00015 -0.00076 0.00341 0.00266 3.13838 D40 3.13939 0.00004 0.00149 -0.00006 0.00142 3.14082 D41 -0.00574 0.00007 0.00136 0.00082 0.00218 -0.00356 D42 0.02467 -0.00026 -0.00311 -0.00591 -0.00901 0.01566 D43 -3.13478 -0.00017 0.00166 -0.00544 -0.00376 -3.13854 D44 -3.11339 -0.00029 -0.00298 -0.00679 -0.00977 -3.12316 D45 0.01034 -0.00020 0.00179 -0.00632 -0.00452 0.00582 Item Value Threshold Converged? Maximum Force 0.003970 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.371760 0.001800 NO RMS Displacement 0.083044 0.001200 NO Predicted change in Energy=-7.128639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033913 -0.218901 0.189484 2 6 0 0.074213 0.208313 1.660517 3 1 0 1.096053 0.141410 2.041703 4 1 0 -0.250486 1.241231 1.797349 5 1 0 -0.558264 -0.431413 2.282116 6 6 0 -1.356273 -0.195557 -0.456353 7 6 0 -2.258988 0.850771 -0.221029 8 6 0 -3.501864 0.876816 -0.846206 9 6 0 -3.864367 -0.134462 -1.727499 10 6 0 -2.973236 -1.173888 -1.983485 11 6 0 -1.732607 -1.197380 -1.362336 12 1 0 -1.043522 -2.008632 -1.569211 13 1 0 -3.247828 -1.968826 -2.666952 14 1 0 -4.832904 -0.115049 -2.212638 15 1 0 -4.185907 1.692580 -0.643807 16 1 0 -1.997537 1.643487 0.468145 17 5 0 0.650310 0.742088 -0.876618 18 1 0 0.651174 1.920229 -0.687606 19 1 0 1.052820 0.317630 -1.914740 20 1 0 0.414528 -1.238617 0.092632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532343 0.000000 3 H 2.165336 1.092674 0.000000 4 H 2.190457 1.091363 1.755700 0.000000 5 H 2.185164 1.093463 1.767113 1.768464 0.000000 6 C 1.533057 2.586607 3.516778 2.892456 2.862107 7 C 2.563222 3.065418 4.108460 2.874089 3.286668 8 C 3.843822 4.418018 5.479204 4.206262 4.490283 9 C 4.344944 5.206588 6.236085 5.232325 5.205335 10 C 3.831023 4.947340 5.872926 5.247940 4.957691 11 C 2.546794 3.791861 4.623976 4.257596 3.904845 12 H 2.730753 4.073735 4.715842 4.745972 4.189966 13 H 4.689487 5.873915 6.744912 6.262469 5.838722 14 H 5.428340 6.259847 7.301898 6.238433 6.210913 15 H 4.706911 5.065726 6.125129 4.653010 5.121735 16 H 2.770005 2.788122 3.781881 2.231766 3.109213 17 B 1.562055 2.655909 3.012656 2.865428 3.579854 18 H 2.392942 2.962637 3.288045 2.729291 3.976456 19 H 2.398707 3.708380 3.960601 4.041194 4.557439 20 H 1.092735 2.160483 2.483512 3.081875 2.528189 6 7 8 9 10 6 C 0.000000 7 C 1.401811 0.000000 8 C 2.430130 1.391498 0.000000 9 C 2.812487 2.411925 1.389522 0.000000 10 C 2.429781 2.777705 2.403797 1.392857 0.000000 11 C 1.402170 2.403036 2.774699 2.409884 1.387638 12 H 2.150234 3.386907 3.859015 3.390389 2.142946 13 H 3.407230 3.861408 3.387821 2.151182 1.083723 14 H 3.895893 3.394754 2.150023 1.083420 2.152213 15 H 3.406910 2.144855 1.083675 2.148455 3.388502 16 H 2.155922 1.082458 2.139697 3.386297 3.860062 17 B 2.254368 2.984229 4.154471 4.677035 4.245728 18 H 2.925725 3.135359 4.285042 5.068850 4.938543 19 H 2.862513 3.757787 4.711646 4.941476 4.294005 20 H 2.127226 3.407581 4.549132 4.779224 3.973838 11 12 13 14 15 11 C 0.000000 12 H 1.084327 0.000000 13 H 2.143140 2.462841 0.000000 14 H 3.392094 4.284749 2.481000 0.000000 15 H 3.858347 4.942665 4.287074 2.479386 0.000000 16 H 3.389893 4.289399 4.943771 4.279994 2.455160 17 B 3.110587 3.303818 5.074429 5.708351 4.934231 18 H 3.982104 4.368658 5.851903 6.045096 4.842633 19 H 3.218542 3.150482 4.928416 5.909121 5.563274 20 H 2.593996 2.341058 4.643421 5.840566 5.504386 16 17 18 19 20 16 H 0.000000 17 B 3.103547 0.000000 18 H 2.903105 1.193206 0.000000 19 H 4.091542 1.191585 2.058033 0.000000 20 H 3.776982 2.217709 3.262373 2.618944 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755393 -0.459894 -0.133639 2 6 0 -2.606878 0.628187 -0.796306 3 1 0 -3.660474 0.338899 -0.782699 4 1 0 -2.531478 1.583635 -0.274285 5 1 0 -2.316024 0.786935 -1.838354 6 6 0 -0.247493 -0.183937 -0.114916 7 6 0 0.263669 1.088594 0.175690 8 6 0 1.635974 1.313015 0.227460 9 6 0 2.525694 0.269841 0.001724 10 6 0 2.034207 -1.003910 -0.274045 11 6 0 0.665579 -1.227710 -0.322088 12 1 0 0.291096 -2.222880 -0.534609 13 1 0 2.720004 -1.823416 -0.454460 14 1 0 3.594138 0.445206 0.040114 15 1 0 2.007962 2.306760 0.447568 16 1 0 -0.413709 1.915390 0.346821 17 5 0 -1.841447 -0.623785 1.417409 18 1 0 -2.086360 0.320852 2.104008 19 1 0 -1.589602 -1.668862 1.931477 20 1 0 -1.900473 -1.408714 -0.655906 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3604072 1.1793795 1.0411434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.5654513961 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999779 0.017814 0.010056 0.004809 Ang= 2.41 deg. ExpMin= 3.15D-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) = -336.404727110 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001227359 -0.000990912 0.000080653 2 6 0.000197261 0.000124102 -0.000799375 3 1 -0.000036981 0.000032955 0.000100367 4 1 0.000230995 0.000142522 0.000095149 5 1 -0.000091833 -0.000009106 0.000108105 6 6 0.000319555 0.000711742 0.000749118 7 6 -0.000296396 -0.000394176 -0.000010115 8 6 0.000275759 0.000099959 0.000122268 9 6 0.000025304 -0.000222092 -0.000050322 10 6 -0.000149873 0.000007081 0.000094786 11 6 0.000155685 -0.000078242 -0.000311733 12 1 0.000079214 0.000042980 0.000020946 13 1 0.000060072 0.000073314 -0.000066908 14 1 -0.000024923 0.000018561 0.000015863 15 1 -0.000072030 -0.000077522 0.000066640 16 1 0.000209385 0.000129033 -0.000249776 17 5 0.000909529 0.000182548 0.000038695 18 1 -0.000441588 0.000191721 0.000010790 19 1 -0.000030253 -0.000041407 0.000062038 20 1 -0.000091525 0.000056939 -0.000077189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227359 RMS 0.000324270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682875 RMS 0.000178144 Search for a local minimum. Step number 7 out of a maximum of 108 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 6 7 DE= -5.06D-04 DEPred=-7.13D-04 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 1.2000D+00 9.9612D-01 Trust test= 7.09D-01 RLast= 3.32D-01 DXMaxT set to 9.96D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00213 0.00354 0.00735 0.01541 0.02147 Eigenvalues --- 0.02169 0.02171 0.02192 0.02206 0.02210 Eigenvalues --- 0.02212 0.02213 0.02987 0.03750 0.04264 Eigenvalues --- 0.05262 0.05543 0.07170 0.11633 0.15410 Eigenvalues --- 0.15903 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16060 0.16177 0.16577 Eigenvalues --- 0.21994 0.22009 0.23511 0.24910 0.25172 Eigenvalues --- 0.25331 0.26915 0.28354 0.30952 0.32236 Eigenvalues --- 0.34540 0.34582 0.34657 0.35377 0.35390 Eigenvalues --- 0.35526 0.35527 0.35583 0.42381 0.42490 Eigenvalues --- 0.46253 0.46679 0.47096 0.47334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.47160285D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24390 0.04894 -0.76465 0.47180 Iteration 1 RMS(Cart)= 0.01867902 RMS(Int)= 0.00036183 Iteration 2 RMS(Cart)= 0.00027599 RMS(Int)= 0.00025579 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00025579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89571 -0.00039 -0.00113 -0.00026 -0.00139 2.89431 R2 2.89706 -0.00068 -0.00168 -0.00216 -0.00384 2.89322 R3 2.95186 0.00030 0.00106 0.00180 0.00286 2.95471 R4 2.06497 -0.00008 0.00323 -0.00295 0.00029 2.06526 R5 2.06485 -0.00000 -0.00034 0.00032 -0.00002 2.06483 R6 2.06238 0.00008 0.00014 0.00044 0.00058 2.06296 R7 2.06635 0.00012 0.00013 0.00046 0.00059 2.06694 R8 2.64904 -0.00030 -0.00008 -0.00085 -0.00095 2.64809 R9 2.64972 0.00014 0.00051 -0.00033 0.00016 2.64988 R10 2.62955 -0.00018 -0.00025 -0.00085 -0.00111 2.62844 R11 2.04555 -0.00001 -0.00051 0.00085 0.00034 2.04589 R12 2.62582 0.00013 0.00023 0.00065 0.00088 2.62670 R13 2.04785 -0.00000 0.00002 -0.00001 0.00002 2.04787 R14 2.63212 -0.00012 -0.00015 -0.00063 -0.00076 2.63135 R15 2.04737 0.00002 0.00002 0.00003 0.00005 2.04742 R16 2.62225 -0.00001 0.00003 0.00047 0.00050 2.62276 R17 2.04794 -0.00003 -0.00011 0.00001 -0.00010 2.04784 R18 2.04908 0.00001 -0.00003 0.00009 0.00006 2.04915 R19 2.25483 0.00019 0.00096 -0.00010 0.00086 2.25569 R20 2.25177 -0.00005 -0.00038 0.00025 -0.00013 2.25164 A1 2.00868 0.00011 0.00249 -0.00406 -0.00187 2.00681 A2 2.06382 -0.00065 -0.00108 -0.00818 -0.00835 2.05547 A3 1.91356 0.00023 -0.00175 0.00223 0.00168 1.91524 A4 1.63178 0.00035 0.01171 0.00241 0.01360 1.64538 A5 1.86787 -0.00017 -0.00111 0.00098 -0.00042 1.86745 A6 1.95644 0.00016 -0.01151 0.00717 -0.00304 1.95340 A7 1.92029 0.00009 0.00110 -0.00096 0.00013 1.92043 A8 1.95671 0.00012 0.00217 -0.00228 -0.00011 1.95659 A9 1.94701 0.00006 -0.00191 0.00366 0.00176 1.94877 A10 1.86757 -0.00018 -0.00151 -0.00043 -0.00196 1.86562 A11 1.88261 -0.00007 0.00030 -0.00075 -0.00044 1.88217 A12 1.88636 -0.00004 -0.00023 0.00066 0.00045 1.88681 A13 2.12304 0.00048 0.00143 0.00132 0.00285 2.12589 A14 2.09983 -0.00051 -0.00133 -0.00130 -0.00254 2.09729 A15 2.05887 0.00004 -0.00018 0.00029 0.00015 2.05902 A16 2.11033 0.00001 0.00007 0.00003 0.00008 2.11040 A17 2.09204 -0.00009 -0.00050 -0.00052 -0.00101 2.09103 A18 2.08068 0.00009 0.00046 0.00050 0.00098 2.08166 A19 2.09943 0.00004 -0.00001 0.00003 0.00002 2.09945 A20 2.08746 0.00002 0.00006 0.00027 0.00033 2.08779 A21 2.09629 -0.00006 -0.00005 -0.00030 -0.00035 2.09594 A22 2.08607 -0.00001 0.00018 -0.00004 0.00014 2.08621 A23 2.09923 -0.00002 -0.00016 -0.00012 -0.00029 2.09894 A24 2.09789 0.00003 -0.00002 0.00016 0.00014 2.09803 A25 2.09714 -0.00006 -0.00024 -0.00022 -0.00046 2.09668 A26 2.09578 0.00004 0.00019 0.00012 0.00031 2.09608 A27 2.09027 0.00002 0.00005 0.00010 0.00015 2.09042 A28 2.11425 -0.00001 0.00014 -0.00012 -0.00001 2.11424 A29 2.07974 -0.00008 -0.00036 -0.00039 -0.00074 2.07900 A30 2.08913 0.00009 0.00021 0.00053 0.00074 2.08988 A31 2.09395 -0.00023 -0.00187 0.00039 -0.00140 2.09255 A32 2.10453 0.00003 0.00188 -0.00139 0.00057 2.10510 A33 2.08228 0.00018 0.00051 0.00008 0.00067 2.08296 D1 3.12108 -0.00005 -0.01354 -0.02051 -0.03429 3.08679 D2 -1.08604 -0.00014 -0.01335 -0.02316 -0.03673 -1.12277 D3 1.03239 -0.00006 -0.01344 -0.02130 -0.03497 0.99743 D4 -1.25718 0.00005 0.00233 -0.02586 -0.02336 -1.28054 D5 0.81888 -0.00004 0.00252 -0.02851 -0.02580 0.79308 D6 2.93732 0.00004 0.00243 -0.02665 -0.02404 2.91328 D7 1.01480 -0.00009 -0.01310 -0.02066 -0.03372 0.98108 D8 3.09086 -0.00018 -0.01290 -0.02331 -0.03616 3.05470 D9 -1.07389 -0.00010 -0.01300 -0.02145 -0.03440 -1.10829 D10 0.72960 -0.00034 -0.00806 -0.00154 -0.00987 0.71973 D11 -2.47098 -0.00032 -0.00394 0.00467 0.00045 -2.47052 D12 -1.42615 0.00017 -0.01567 0.00812 -0.00760 -1.43375 D13 1.65646 0.00018 -0.01156 0.01433 0.00273 1.65919 D14 2.86069 -0.00010 -0.00896 -0.00061 -0.00925 2.85144 D15 -0.33988 -0.00008 -0.00485 0.00561 0.00108 -0.33881 D16 -0.51573 -0.00034 -0.00915 -0.00248 -0.01209 -0.52782 D17 2.70111 -0.00008 -0.02106 0.01182 -0.00970 2.69141 D18 1.59613 -0.00023 0.00050 -0.00898 -0.00867 1.58747 D19 -1.47021 0.00003 -0.01141 0.00532 -0.00628 -1.47649 D20 -2.76795 -0.00022 0.00104 -0.00529 -0.00360 -2.77155 D21 0.44889 0.00005 -0.01088 0.00901 -0.00121 0.44767 D22 3.10807 0.00012 0.00699 0.00748 0.01456 3.12264 D23 -0.05146 0.00018 0.00937 0.00842 0.01786 -0.03360 D24 0.02413 0.00012 0.00309 0.00146 0.00454 0.02868 D25 -3.13540 0.00018 0.00546 0.00240 0.00784 -3.12756 D26 -3.11188 -0.00012 -0.00524 -0.00661 -0.01176 -3.12364 D27 0.04225 -0.00009 -0.00383 -0.00808 -0.01184 0.03042 D28 -0.02714 -0.00009 -0.00113 -0.00059 -0.00172 -0.02886 D29 3.12700 -0.00006 0.00028 -0.00206 -0.00180 3.12519 D30 -0.00972 -0.00006 -0.00286 -0.00016 -0.00301 -0.01273 D31 3.13454 -0.00008 -0.00155 -0.00228 -0.00383 3.13070 D32 -3.13349 -0.00012 -0.00522 -0.00109 -0.00627 -3.13975 D33 0.01077 -0.00013 -0.00390 -0.00321 -0.00710 0.00367 D34 -0.00250 -0.00004 0.00058 -0.00203 -0.00146 -0.00396 D35 3.13945 0.00001 0.00267 -0.00151 0.00115 3.14060 D36 3.13642 -0.00002 -0.00074 0.00011 -0.00063 3.13579 D37 -0.00482 0.00003 0.00135 0.00063 0.00198 -0.00284 D38 -0.00042 0.00007 0.00138 0.00289 0.00425 0.00383 D39 3.13838 0.00009 0.00214 0.00322 0.00537 -3.13943 D40 3.14082 0.00002 -0.00071 0.00237 0.00165 -3.14072 D41 -0.00356 0.00004 0.00005 0.00270 0.00276 -0.00080 D42 0.01566 -0.00001 -0.00109 -0.00158 -0.00266 0.01300 D43 -3.13854 -0.00004 -0.00251 -0.00012 -0.00259 -3.14114 D44 -3.12316 -0.00002 -0.00185 -0.00192 -0.00377 -3.12693 D45 0.00582 -0.00005 -0.00326 -0.00045 -0.00370 0.00212 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.069655 0.001800 NO RMS Displacement 0.018672 0.001200 NO Predicted change in Energy=-1.257935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031102 -0.217361 0.183554 2 6 0 0.067942 0.210809 1.653631 3 1 0 1.081734 0.108133 2.048088 4 1 0 -0.218973 1.255952 1.784403 5 1 0 -0.595124 -0.403352 2.269667 6 6 0 -1.356232 -0.189628 -0.463420 7 6 0 -2.262404 0.851937 -0.223298 8 6 0 -3.509754 0.870030 -0.838464 9 6 0 -3.872519 -0.143459 -1.717846 10 6 0 -2.976230 -1.175618 -1.982869 11 6 0 -1.731785 -1.192602 -1.368587 12 1 0 -1.038550 -1.999212 -1.579883 13 1 0 -3.248770 -1.969351 -2.668469 14 1 0 -4.844615 -0.129387 -2.196060 15 1 0 -4.198176 1.680535 -0.629827 16 1 0 -1.997629 1.648782 0.460101 17 5 0 0.670793 0.743305 -0.871270 18 1 0 0.672625 1.921393 -0.679088 19 1 0 1.087530 0.319480 -1.903945 20 1 0 0.408263 -1.238556 0.087048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531605 0.000000 3 H 2.164777 1.092663 0.000000 4 H 2.189956 1.091671 1.754667 0.000000 5 H 2.186004 1.093777 1.767078 1.769254 0.000000 6 C 1.531026 2.582736 3.512835 2.904439 2.845123 7 C 2.563025 3.060134 4.110437 2.893044 3.251222 8 C 3.842473 4.409650 5.476717 4.225826 4.447139 9 C 4.342699 5.198037 6.228176 5.250952 5.168087 10 C 3.828275 4.940981 5.862056 5.263776 4.934584 11 C 2.543227 3.787133 4.613184 4.269117 3.892531 12 H 2.725593 4.069906 4.700923 4.752496 4.190755 13 H 4.686264 5.868069 6.731650 6.277765 5.820600 14 H 5.426133 6.250526 7.293204 6.257781 6.170571 15 H 4.706420 5.057077 6.125449 4.673632 5.072635 16 H 2.770328 2.785473 3.791804 2.252045 3.074541 17 B 1.563566 2.649926 3.015786 2.847296 3.575311 18 H 2.393736 2.955219 3.300419 2.703062 3.963177 19 H 2.400394 3.702394 3.957684 4.023412 4.557723 20 H 1.092887 2.161171 2.472410 3.081722 2.543261 6 7 8 9 10 6 C 0.000000 7 C 1.401308 0.000000 8 C 2.429237 1.390913 0.000000 9 C 2.812013 2.411837 1.389990 0.000000 10 C 2.430082 2.777881 2.403953 1.392453 0.000000 11 C 1.402256 2.402786 2.774285 2.409445 1.387903 12 H 2.149885 3.386324 3.858640 3.390314 2.143667 13 H 3.407544 3.861535 3.388085 2.150960 1.083669 14 H 3.895445 3.394496 2.150293 1.083448 2.151956 15 H 3.406148 2.144540 1.083684 2.148671 3.388434 16 H 2.155002 1.082637 2.139918 3.386856 3.860441 17 B 2.268377 3.005880 4.182596 4.705818 4.268336 18 H 2.935844 3.156877 4.315444 5.099114 4.960390 19 H 2.882061 3.785518 4.751145 4.985081 4.330785 20 H 2.125254 3.405721 4.544619 4.773046 3.967784 11 12 13 14 15 11 C 0.000000 12 H 1.084361 0.000000 13 H 2.143427 2.463937 0.000000 14 H 3.391880 4.285096 2.480999 0.000000 15 H 3.857948 4.942304 4.287085 2.479271 0.000000 16 H 3.389430 4.288266 4.944108 4.280469 2.455882 17 B 3.125290 3.308381 5.094252 5.739023 4.964227 18 H 3.994190 4.371578 5.871360 6.078391 4.877001 19 H 3.243692 3.162525 4.962535 5.956271 5.604867 20 H 2.588588 2.334636 4.636899 5.834001 5.500388 16 17 18 19 20 16 H 0.000000 17 B 3.116555 0.000000 18 H 2.915874 1.193662 0.000000 19 H 4.107793 1.191518 2.058773 0.000000 20 H 3.776798 2.216995 3.262227 2.617810 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751580 -0.456071 -0.142713 2 6 0 -2.593907 0.641137 -0.800310 3 1 0 -3.643672 0.339503 -0.830686 4 1 0 -2.549726 1.580637 -0.246115 5 1 0 -2.271585 0.836665 -1.827065 6 6 0 -0.245606 -0.182313 -0.108981 7 6 0 0.267751 1.087371 0.187721 8 6 0 1.639872 1.310217 0.235288 9 6 0 2.528090 0.266685 0.002516 10 6 0 2.034752 -1.005696 -0.274232 11 6 0 0.665409 -1.226963 -0.321307 12 1 0 0.288133 -2.220440 -0.536958 13 1 0 2.718971 -1.826336 -0.455149 14 1 0 3.596808 0.440997 0.038775 15 1 0 2.013946 2.302873 0.456810 16 1 0 -0.409143 1.912423 0.369946 17 5 0 -1.871771 -0.637269 1.405661 18 1 0 -2.120790 0.303288 2.097160 19 1 0 -1.639833 -1.690046 1.913184 20 1 0 -1.892943 -1.399423 -0.676102 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3585402 1.1780628 1.0390635 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4567218428 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 -0.003669 0.002130 0.001057 Ang= -0.50 deg. ExpMin= 3.15D-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) = -336.404753413 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050780 -0.000209372 -0.000260275 2 6 0.000172769 0.000195083 0.000081589 3 1 0.000027744 0.000003818 0.000076312 4 1 -0.000003825 -0.000042518 0.000039661 5 1 0.000058339 0.000025499 -0.000007559 6 6 -0.000137938 -0.000109979 0.000125822 7 6 0.000234393 0.000029753 0.000243591 8 6 -0.000111622 -0.000078301 -0.000215993 9 6 -0.000076942 0.000194880 -0.000031027 10 6 0.000165938 -0.000004330 0.000067782 11 6 0.000094022 0.000136937 -0.000306744 12 1 -0.000026112 -0.000014012 0.000010849 13 1 -0.000009133 -0.000029748 0.000017808 14 1 -0.000027078 -0.000003766 0.000054983 15 1 -0.000021895 -0.000023774 -0.000002703 16 1 -0.000020193 -0.000048570 -0.000036111 17 5 0.000267159 -0.000110699 0.000064546 18 1 -0.000334799 -0.000006533 -0.000032271 19 1 -0.000017481 -0.000008985 -0.000025969 20 1 -0.000182565 0.000104618 0.000135711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334799 RMS 0.000122800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320831 RMS 0.000095072 Search for a local minimum. Step number 8 out of a maximum of 108 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 6 7 8 DE= -2.63D-05 DEPred=-1.26D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.6753D+00 3.1791D-01 Trust test= 2.09D+00 RLast= 1.06D-01 DXMaxT set to 9.96D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00195 0.00407 0.00737 0.01548 0.01987 Eigenvalues --- 0.02164 0.02171 0.02192 0.02201 0.02209 Eigenvalues --- 0.02212 0.02227 0.02732 0.03738 0.04288 Eigenvalues --- 0.05245 0.05538 0.06969 0.10407 0.15395 Eigenvalues --- 0.15520 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16006 0.16017 0.16061 0.16162 0.16601 Eigenvalues --- 0.21989 0.22018 0.23516 0.24682 0.25172 Eigenvalues --- 0.25320 0.26731 0.28587 0.30821 0.32272 Eigenvalues --- 0.34529 0.34589 0.34656 0.35377 0.35392 Eigenvalues --- 0.35526 0.35527 0.35583 0.42350 0.42487 Eigenvalues --- 0.46228 0.46666 0.47079 0.47290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.74921565D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94484 0.20616 0.06341 -0.28445 0.07005 Iteration 1 RMS(Cart)= 0.03413492 RMS(Int)= 0.00030960 Iteration 2 RMS(Cart)= 0.00047333 RMS(Int)= 0.00004101 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89431 0.00024 -0.00307 0.00191 -0.00116 2.89315 R2 2.89322 -0.00003 0.00181 -0.00112 0.00069 2.89391 R3 2.95471 -0.00012 -0.00259 0.00184 -0.00075 2.95396 R4 2.06526 -0.00017 0.00098 -0.00196 -0.00099 2.06427 R5 2.06483 0.00005 -0.00034 0.00037 0.00003 2.06486 R6 2.06296 -0.00003 -0.00003 0.00004 0.00000 2.06296 R7 2.06694 -0.00005 -0.00016 0.00022 0.00005 2.06699 R8 2.64809 -0.00005 -0.00000 -0.00016 -0.00016 2.64793 R9 2.64988 0.00001 0.00114 -0.00029 0.00085 2.65073 R10 2.62844 0.00019 0.00019 -0.00012 0.00007 2.62852 R11 2.04589 -0.00006 -0.00065 0.00027 -0.00038 2.04551 R12 2.62670 -0.00013 -0.00024 0.00014 -0.00010 2.62660 R13 2.04787 -0.00000 -0.00002 0.00000 -0.00002 2.04784 R14 2.63135 0.00012 0.00039 -0.00022 0.00018 2.63153 R15 2.04742 0.00000 0.00001 0.00000 0.00001 2.04743 R16 2.62276 -0.00006 -0.00066 0.00031 -0.00035 2.62240 R17 2.04784 0.00001 -0.00007 0.00005 -0.00002 2.04782 R18 2.04915 -0.00001 -0.00002 -0.00002 -0.00004 2.04910 R19 2.25569 -0.00001 0.00015 -0.00030 -0.00014 2.25555 R20 2.25164 0.00002 -0.00056 0.00046 -0.00010 2.25154 A1 2.00681 0.00031 0.00616 -0.00171 0.00444 2.01125 A2 2.05547 -0.00002 0.00830 -0.00645 0.00202 2.05750 A3 1.91524 -0.00011 0.00090 0.00037 0.00138 1.91663 A4 1.64538 -0.00032 -0.02018 0.00450 -0.01575 1.62963 A5 1.86745 0.00002 0.00069 0.00034 0.00086 1.86831 A6 1.95340 0.00014 0.00136 0.00389 0.00532 1.95872 A7 1.92043 0.00007 -0.00128 0.00054 -0.00074 1.91969 A8 1.95659 0.00005 0.00292 -0.00146 0.00147 1.95806 A9 1.94877 0.00000 -0.00129 0.00205 0.00076 1.94953 A10 1.86562 -0.00005 -0.00092 -0.00017 -0.00109 1.86453 A11 1.88217 -0.00005 0.00039 -0.00106 -0.00067 1.88150 A12 1.88681 -0.00003 0.00013 -0.00000 0.00013 1.88693 A13 2.12589 -0.00013 0.00188 -0.00012 0.00180 2.12769 A14 2.09729 0.00009 -0.00201 -0.00003 -0.00201 2.09528 A15 2.05902 0.00004 -0.00017 0.00012 -0.00005 2.05897 A16 2.11040 -0.00004 -0.00022 -0.00000 -0.00024 2.11016 A17 2.09103 0.00002 0.00028 -0.00029 -0.00000 2.09103 A18 2.08166 0.00002 -0.00005 0.00030 0.00025 2.08191 A19 2.09945 0.00003 0.00020 0.00006 0.00026 2.09971 A20 2.08779 0.00001 -0.00030 0.00029 -0.00000 2.08779 A21 2.09594 -0.00004 0.00009 -0.00035 -0.00026 2.09568 A22 2.08621 -0.00005 0.00020 -0.00019 0.00001 2.08623 A23 2.09894 -0.00001 -0.00005 -0.00013 -0.00018 2.09877 A24 2.09803 0.00005 -0.00016 0.00032 0.00016 2.09819 A25 2.09668 0.00005 -0.00028 0.00016 -0.00012 2.09656 A26 2.09608 -0.00002 0.00012 -0.00004 0.00007 2.09616 A27 2.09042 -0.00003 0.00016 -0.00012 0.00004 2.09047 A28 2.11424 -0.00003 0.00023 -0.00018 0.00004 2.11428 A29 2.07900 0.00003 -0.00030 -0.00002 -0.00031 2.07869 A30 2.08988 -0.00000 0.00005 0.00020 0.00026 2.09013 A31 2.09255 -0.00020 -0.00415 0.00031 -0.00382 2.08873 A32 2.10510 0.00008 0.00179 -0.00016 0.00165 2.10675 A33 2.08296 0.00010 0.00223 -0.00056 0.00168 2.08464 D1 3.08679 0.00011 -0.00605 0.00107 -0.00501 3.08179 D2 -1.12277 0.00014 -0.00618 0.00028 -0.00593 -1.12870 D3 0.99743 0.00013 -0.00485 0.00071 -0.00417 0.99326 D4 -1.28054 -0.00010 -0.02258 0.00136 -0.02121 -1.30175 D5 0.79308 -0.00008 -0.02271 0.00057 -0.02213 0.77095 D6 2.91328 -0.00008 -0.02138 0.00100 -0.02037 2.89291 D7 0.98108 -0.00003 -0.01183 0.00153 -0.01028 0.97080 D8 3.05470 -0.00001 -0.01196 0.00074 -0.01120 3.04350 D9 -1.10829 -0.00001 -0.01063 0.00117 -0.00944 -1.11772 D10 0.71973 -0.00011 -0.04459 -0.00377 -0.04843 0.67130 D11 -2.47052 -0.00022 -0.04984 -0.00441 -0.05432 -2.52484 D12 -1.43375 -0.00001 -0.04478 0.00174 -0.04300 -1.47675 D13 1.65919 -0.00012 -0.05003 0.00110 -0.04889 1.61030 D14 2.85144 -0.00004 -0.03896 -0.00416 -0.04308 2.80836 D15 -0.33881 -0.00015 -0.04421 -0.00480 -0.04898 -0.38778 D16 -0.52782 -0.00027 -0.01883 -0.00216 -0.02105 -0.54887 D17 2.69141 -0.00005 -0.01820 0.00414 -0.01412 2.67729 D18 1.58747 -0.00012 -0.02132 -0.00386 -0.02527 1.56220 D19 -1.47649 0.00010 -0.02069 0.00244 -0.01833 -1.49482 D20 -2.77155 -0.00022 -0.02993 -0.00055 -0.03034 -2.80190 D21 0.44767 0.00000 -0.02930 0.00576 -0.02341 0.42427 D22 3.12264 -0.00009 -0.00273 0.00010 -0.00264 3.12000 D23 -0.03360 -0.00008 -0.00252 0.00102 -0.00150 -0.03510 D24 0.02868 0.00001 0.00246 0.00073 0.00319 0.03186 D25 -3.12756 0.00003 0.00267 0.00165 0.00433 -3.12323 D26 -3.12364 0.00007 0.00325 -0.00074 0.00250 -3.12114 D27 0.03042 0.00010 0.00465 -0.00079 0.00385 0.03427 D28 -0.02886 -0.00004 -0.00175 -0.00137 -0.00311 -0.03197 D29 3.12519 -0.00002 -0.00034 -0.00141 -0.00175 3.12344 D30 -0.01273 0.00001 -0.00194 0.00057 -0.00137 -0.01410 D31 3.13070 -0.00001 -0.00090 -0.00114 -0.00204 3.12866 D32 -3.13975 -0.00001 -0.00215 -0.00035 -0.00250 3.14093 D33 0.00367 -0.00003 -0.00111 -0.00206 -0.00317 0.00050 D34 -0.00396 -0.00001 0.00060 -0.00123 -0.00063 -0.00459 D35 3.14060 -0.00004 0.00120 -0.00229 -0.00109 3.13951 D36 3.13579 0.00001 -0.00044 0.00048 0.00004 3.13583 D37 -0.00284 -0.00002 0.00016 -0.00058 -0.00042 -0.00326 D38 0.00383 -0.00001 0.00012 0.00060 0.00072 0.00455 D39 -3.13943 -0.00001 0.00004 0.00083 0.00086 -3.13857 D40 -3.14072 0.00002 -0.00048 0.00165 0.00118 -3.13955 D41 -0.00080 0.00001 -0.00056 0.00188 0.00132 0.00052 D42 0.01300 0.00004 0.00048 0.00072 0.00119 0.01419 D43 -3.14114 0.00001 -0.00093 0.00076 -0.00017 -3.14131 D44 -3.12693 0.00004 0.00056 0.00049 0.00105 -3.12588 D45 0.00212 0.00002 -0.00085 0.00054 -0.00032 0.00181 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.113429 0.001800 NO RMS Displacement 0.034164 0.001200 NO Predicted change in Energy=-1.119371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027477 -0.226243 0.197635 2 6 0 0.074280 0.234305 1.656964 3 1 0 1.086313 0.119481 2.052625 4 1 0 -0.189831 1.287979 1.765430 5 1 0 -0.599965 -0.351974 2.287903 6 6 0 -1.358332 -0.193522 -0.453222 7 6 0 -2.273105 0.836332 -0.196293 8 6 0 -3.516836 0.858847 -0.818684 9 6 0 -3.866675 -0.136978 -1.723048 10 6 0 -2.960696 -1.155796 -2.006602 11 6 0 -1.720064 -1.177447 -1.385220 12 1 0 -1.019089 -1.973445 -1.610642 13 1 0 -3.222775 -1.935282 -2.712314 14 1 0 -4.836437 -0.119645 -2.205887 15 1 0 -4.213025 1.658781 -0.595588 16 1 0 -2.017583 1.620494 0.504756 17 5 0 0.659365 0.708170 -0.884536 18 1 0 0.641817 1.891169 -0.726884 19 1 0 1.081505 0.259456 -1.904360 20 1 0 0.392886 -1.252853 0.121433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530991 0.000000 3 H 2.163712 1.092678 0.000000 4 H 2.190449 1.091672 1.753970 0.000000 5 H 2.186026 1.093806 1.766680 1.769359 0.000000 6 C 1.531389 2.586174 3.514759 2.912500 2.848507 7 C 2.564551 3.050773 4.105753 2.896959 3.222220 8 C 3.843498 4.406245 5.475406 4.234473 4.430023 9 C 4.342973 5.205138 6.233264 5.264899 5.177388 10 C 3.827781 4.956326 5.872133 5.279957 4.966080 11 C 2.542463 3.803629 4.623479 4.283285 3.927831 12 H 2.723579 4.092293 4.715144 4.766803 4.243051 13 H 4.685377 5.887976 6.744994 6.295899 5.864142 14 H 5.426411 6.257958 7.298704 6.272456 6.180277 15 H 4.707906 5.048179 6.120905 4.679529 5.041018 16 H 2.772549 2.761339 3.779300 2.245115 3.013284 17 B 1.563171 2.650678 3.025848 2.842469 3.574099 18 H 2.390728 2.958045 3.325977 2.695757 3.957607 19 H 2.401096 3.701103 3.959463 4.017650 4.558097 20 H 1.092364 2.161250 2.468531 3.081900 2.547730 6 7 8 9 10 6 C 0.000000 7 C 1.401222 0.000000 8 C 2.429030 1.390951 0.000000 9 C 2.812018 2.412007 1.389939 0.000000 10 C 2.430336 2.778232 2.404002 1.392548 0.000000 11 C 1.402704 2.403063 2.774139 2.409283 1.387715 12 H 2.150077 3.386412 3.858473 3.390279 2.143635 13 H 3.407840 3.861875 3.388136 2.151082 1.083658 14 H 3.895447 3.394559 2.150145 1.083453 2.152144 15 H 3.405961 2.144563 1.083672 2.148458 3.388381 16 H 2.154759 1.082437 2.139943 3.386880 3.860591 17 B 2.251706 3.014877 4.179437 4.680002 4.223534 18 H 2.901969 3.144993 4.285850 5.043038 4.888739 19 H 2.874681 3.808371 4.762636 4.967345 4.284014 20 H 2.125835 3.401934 4.541919 4.774008 3.972967 11 12 13 14 15 11 C 0.000000 12 H 1.084339 0.000000 13 H 2.143276 2.464015 0.000000 14 H 3.391788 4.285211 2.481312 0.000000 15 H 3.857793 4.942128 4.287005 2.478811 0.000000 16 H 3.389543 4.288157 4.944246 4.280374 2.456052 17 B 3.076998 3.245843 5.039804 5.712712 4.972659 18 H 3.927887 4.298241 5.789536 6.020140 4.862174 19 H 3.191079 3.079709 4.898621 5.937732 5.630546 20 H 2.596198 2.347980 4.644226 5.834929 5.496012 16 17 18 19 20 16 H 0.000000 17 B 3.150955 0.000000 18 H 2.943231 1.193586 0.000000 19 H 4.154589 1.191465 2.059675 0.000000 20 H 3.770069 2.220044 3.265958 2.620136 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753529 -0.451188 -0.164035 2 6 0 -2.607976 0.677123 -0.747789 3 1 0 -3.655018 0.367869 -0.792630 4 1 0 -2.571209 1.580732 -0.136326 5 1 0 -2.293112 0.939684 -1.761857 6 6 0 -0.247748 -0.175398 -0.122628 7 6 0 0.265025 1.090205 0.191597 8 6 0 1.637147 1.311166 0.248162 9 6 0 2.525739 0.269533 0.008714 10 6 0 2.032868 -0.999743 -0.283184 11 6 0 0.663783 -1.219291 -0.339373 12 1 0 0.286524 -2.210094 -0.566923 13 1 0 2.717340 -1.819144 -0.468642 14 1 0 3.594365 0.443069 0.051101 15 1 0 2.011081 2.301180 0.481380 16 1 0 -0.412060 1.913105 0.381500 17 5 0 -1.841238 -0.713687 1.374440 18 1 0 -2.054483 0.195471 2.117815 19 1 0 -1.613043 -1.794365 1.821261 20 1 0 -1.896051 -1.363506 -0.747664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3634508 1.1854936 1.0370237 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6806801714 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999886 -0.014919 -0.002113 -0.000917 Ang= -1.73 deg. ExpMin= 3.15D-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) = -336.404785320 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154230 -0.000026455 -0.000351386 2 6 0.000105950 0.000147341 0.000135273 3 1 -0.000000018 -0.000030607 -0.000008484 4 1 -0.000055402 -0.000018200 -0.000046023 5 1 0.000019037 0.000003206 0.000004357 6 6 -0.000006314 -0.000055868 0.000002677 7 6 -0.000033314 0.000044522 0.000028644 8 6 0.000041801 0.000010497 0.000052269 9 6 0.000012279 -0.000059169 -0.000072682 10 6 -0.000086430 0.000061389 -0.000022929 11 6 0.000108499 0.000026444 0.000058185 12 1 -0.000024349 -0.000019932 0.000004512 13 1 -0.000001233 -0.000011434 0.000001950 14 1 0.000002133 -0.000001343 0.000009861 15 1 -0.000001082 0.000009680 -0.000012637 16 1 -0.000047771 -0.000033846 0.000046592 17 5 0.000039082 0.000007109 0.000033807 18 1 0.000026915 -0.000055352 0.000047568 19 1 0.000021916 0.000042320 -0.000023210 20 1 0.000032531 -0.000040303 0.000111658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351386 RMS 0.000069303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162712 RMS 0.000040940 Search for a local minimum. Step number 9 out of a maximum of 108 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 6 7 8 9 DE= -3.19D-05 DEPred=-1.12D-05 R= 2.85D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.6753D+00 4.1429D-01 Trust test= 2.85D+00 RLast= 1.38D-01 DXMaxT set to 9.96D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00319 0.00726 0.01519 0.02086 Eigenvalues --- 0.02164 0.02171 0.02191 0.02201 0.02209 Eigenvalues --- 0.02212 0.02225 0.02854 0.03585 0.04193 Eigenvalues --- 0.05241 0.05542 0.07040 0.10623 0.14873 Eigenvalues --- 0.15517 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16018 0.16082 0.16166 0.16629 Eigenvalues --- 0.21988 0.22006 0.23507 0.24678 0.25184 Eigenvalues --- 0.25325 0.26789 0.28603 0.30828 0.32248 Eigenvalues --- 0.34533 0.34586 0.34657 0.35376 0.35388 Eigenvalues --- 0.35526 0.35528 0.35583 0.42362 0.42489 Eigenvalues --- 0.46268 0.46671 0.47101 0.47277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-3.61873204D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66011 -0.80378 0.22646 -0.11422 0.06065 RFO-DIIS coefs: -0.02922 Iteration 1 RMS(Cart)= 0.01202954 RMS(Int)= 0.00005368 Iteration 2 RMS(Cart)= 0.00005741 RMS(Int)= 0.00004018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89315 0.00011 0.00011 -0.00007 0.00004 2.89319 R2 2.89391 -0.00001 0.00018 -0.00038 -0.00019 2.89371 R3 2.95396 -0.00001 -0.00000 -0.00012 -0.00012 2.95384 R4 2.06427 0.00004 -0.00037 0.00038 0.00001 2.06428 R5 2.06486 -0.00000 0.00006 -0.00008 -0.00002 2.06484 R6 2.06296 -0.00001 0.00004 -0.00006 -0.00002 2.06294 R7 2.06699 -0.00001 0.00000 0.00002 0.00002 2.06702 R8 2.64793 0.00006 -0.00003 0.00011 0.00008 2.64801 R9 2.65073 -0.00003 0.00023 -0.00016 0.00007 2.65080 R10 2.62852 -0.00002 -0.00002 -0.00010 -0.00012 2.62839 R11 2.04551 -0.00001 -0.00005 -0.00004 -0.00009 2.04542 R12 2.62660 0.00005 0.00004 0.00013 0.00017 2.62677 R13 2.04784 0.00001 -0.00001 0.00003 0.00002 2.04786 R14 2.63153 -0.00005 -0.00000 -0.00018 -0.00019 2.63135 R15 2.04743 -0.00001 -0.00000 -0.00002 -0.00002 2.04741 R16 2.62240 0.00007 -0.00000 0.00015 0.00015 2.62255 R17 2.04782 0.00001 0.00001 0.00000 0.00001 2.04783 R18 2.04910 -0.00000 -0.00002 0.00002 -0.00000 2.04910 R19 2.25555 -0.00005 -0.00021 0.00002 -0.00019 2.25536 R20 2.25154 0.00001 0.00006 -0.00007 -0.00001 2.25154 A1 2.01125 -0.00002 0.00103 -0.00016 0.00088 2.01214 A2 2.05750 -0.00016 0.00016 -0.00203 -0.00201 2.05549 A3 1.91663 0.00002 0.00043 -0.00043 -0.00018 1.91645 A4 1.62963 0.00014 -0.00293 0.00119 -0.00167 1.62797 A5 1.86831 0.00000 0.00030 0.00092 0.00131 1.86962 A6 1.95872 0.00005 0.00106 0.00100 0.00189 1.96061 A7 1.91969 -0.00001 -0.00025 0.00012 -0.00013 1.91956 A8 1.95806 -0.00007 0.00019 -0.00051 -0.00032 1.95774 A9 1.94953 0.00002 0.00052 -0.00025 0.00027 1.94980 A10 1.86453 0.00006 -0.00011 0.00048 0.00037 1.86489 A11 1.88150 -0.00001 -0.00033 0.00014 -0.00019 1.88131 A12 1.88693 0.00001 -0.00006 0.00009 0.00002 1.88696 A13 2.12769 0.00001 0.00046 0.00029 0.00071 2.12840 A14 2.09528 -0.00002 -0.00044 -0.00032 -0.00080 2.09448 A15 2.05897 0.00001 0.00000 0.00008 0.00007 2.05904 A16 2.11016 -0.00001 -0.00007 -0.00008 -0.00013 2.11003 A17 2.09103 0.00003 -0.00004 0.00025 0.00020 2.09124 A18 2.08191 -0.00001 0.00011 -0.00019 -0.00008 2.08183 A19 2.09971 0.00001 0.00009 0.00005 0.00015 2.09986 A20 2.08779 -0.00000 0.00004 -0.00004 -0.00000 2.08779 A21 2.09568 -0.00001 -0.00013 -0.00002 -0.00015 2.09554 A22 2.08623 -0.00001 -0.00001 -0.00003 -0.00004 2.08619 A23 2.09877 -0.00000 -0.00009 0.00004 -0.00004 2.09872 A24 2.09819 0.00001 0.00009 -0.00001 0.00008 2.09827 A25 2.09656 0.00001 -0.00003 0.00003 0.00000 2.09656 A26 2.09616 -0.00000 0.00002 0.00002 0.00005 2.09620 A27 2.09047 -0.00001 0.00001 -0.00006 -0.00005 2.09042 A28 2.11428 -0.00001 0.00000 -0.00003 -0.00002 2.11426 A29 2.07869 0.00002 -0.00005 0.00015 0.00009 2.07879 A30 2.09013 -0.00002 0.00005 -0.00012 -0.00007 2.09006 A31 2.08873 -0.00009 -0.00139 -0.00012 -0.00154 2.08719 A32 2.10675 0.00010 0.00098 0.00019 0.00114 2.10789 A33 2.08464 -0.00001 0.00048 -0.00011 0.00033 2.08498 D1 3.08179 -0.00002 0.00081 0.00024 0.00108 3.08287 D2 -1.12870 0.00000 0.00063 0.00058 0.00124 -1.12745 D3 0.99326 -0.00002 0.00106 0.00015 0.00124 0.99450 D4 -1.30175 0.00004 -0.00214 0.00031 -0.00185 -1.30359 D5 0.77095 0.00006 -0.00232 0.00066 -0.00168 0.76927 D6 2.89291 0.00004 -0.00189 0.00022 -0.00169 2.89122 D7 0.97080 -0.00002 -0.00058 -0.00053 -0.00112 0.96968 D8 3.04350 0.00000 -0.00076 -0.00018 -0.00095 3.04255 D9 -1.11772 -0.00001 -0.00033 -0.00062 -0.00096 -1.11868 D10 0.67130 -0.00008 -0.01785 -0.00131 -0.01912 0.65218 D11 -2.52484 -0.00008 -0.01942 -0.00036 -0.01974 -2.54458 D12 -1.47675 0.00004 -0.01653 0.00041 -0.01610 -1.49285 D13 1.61030 0.00004 -0.01809 0.00136 -0.01673 1.59357 D14 2.80836 -0.00007 -0.01645 -0.00127 -0.01777 2.79058 D15 -0.38778 -0.00007 -0.01802 -0.00033 -0.01840 -0.40618 D16 -0.54887 0.00001 -0.00304 -0.00081 -0.00378 -0.55265 D17 2.67729 -0.00003 -0.00278 -0.00014 -0.00286 2.67443 D18 1.56220 0.00001 -0.00363 -0.00101 -0.00458 1.55761 D19 -1.49482 -0.00003 -0.00337 -0.00034 -0.00366 -1.49848 D20 -2.80190 0.00008 -0.00414 0.00076 -0.00351 -2.80541 D21 0.42427 0.00005 -0.00389 0.00143 -0.00259 0.42168 D22 3.12000 -0.00002 -0.00121 0.00001 -0.00121 3.11879 D23 -0.03510 -0.00004 -0.00079 -0.00117 -0.00196 -0.03706 D24 0.03186 -0.00003 0.00033 -0.00090 -0.00057 0.03129 D25 -3.12323 -0.00004 0.00076 -0.00208 -0.00133 -3.12456 D26 -3.12114 0.00002 0.00111 0.00031 0.00142 -3.11972 D27 0.03427 0.00002 0.00128 0.00017 0.00145 0.03572 D28 -0.03197 0.00003 -0.00038 0.00123 0.00085 -0.03113 D29 3.12344 0.00002 -0.00021 0.00109 0.00087 3.12431 D30 -0.01410 0.00001 -0.00014 -0.00002 -0.00016 -0.01425 D31 3.12866 0.00001 -0.00052 0.00045 -0.00007 3.12859 D32 3.14093 0.00002 -0.00056 0.00116 0.00059 3.14152 D33 0.00050 0.00002 -0.00094 0.00162 0.00067 0.00118 D34 -0.00459 0.00001 -0.00002 0.00064 0.00062 -0.00396 D35 3.13951 -0.00000 -0.00081 0.00074 -0.00007 3.13944 D36 3.13583 0.00001 0.00037 0.00018 0.00054 3.13638 D37 -0.00326 -0.00001 -0.00042 0.00027 -0.00015 -0.00341 D38 0.00455 -0.00001 -0.00003 -0.00032 -0.00035 0.00420 D39 -3.13857 -0.00002 -0.00005 -0.00040 -0.00045 -3.13902 D40 -3.13955 0.00000 0.00076 -0.00041 0.00034 -3.13920 D41 0.00052 -0.00000 0.00074 -0.00049 0.00025 0.00077 D42 0.01419 -0.00001 0.00024 -0.00063 -0.00040 0.01380 D43 -3.14131 -0.00000 0.00006 -0.00049 -0.00042 3.14145 D44 -3.12588 -0.00000 0.00026 -0.00056 -0.00030 -3.12618 D45 0.00181 0.00000 0.00008 -0.00041 -0.00033 0.00148 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.038241 0.001800 NO RMS Displacement 0.012031 0.001200 NO Predicted change in Energy=-8.989334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025600 -0.229476 0.201116 2 6 0 0.075903 0.243858 1.656252 3 1 0 1.087764 0.127691 2.051930 4 1 0 -0.183293 1.299677 1.755198 5 1 0 -0.600370 -0.333492 2.293247 6 6 0 -1.359748 -0.195033 -0.450393 7 6 0 -2.278063 0.829905 -0.186300 8 6 0 -3.520540 0.854062 -0.810985 9 6 0 -3.865667 -0.134810 -1.724877 10 6 0 -2.956414 -1.148703 -2.015044 11 6 0 -1.716996 -1.172306 -1.391136 12 1 0 -1.013610 -1.964747 -1.621512 13 1 0 -3.214874 -1.922961 -2.727820 14 1 0 -4.834566 -0.116081 -2.209371 15 1 0 -4.219633 1.649901 -0.582339 16 1 0 -2.026693 1.608341 0.522514 17 5 0 0.659483 0.695430 -0.887939 18 1 0 0.640972 1.879435 -0.738948 19 1 0 1.082826 0.239219 -1.903927 20 1 0 0.387147 -1.258080 0.133802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531012 0.000000 3 H 2.163625 1.092666 0.000000 4 H 2.190232 1.091662 1.754191 0.000000 5 H 2.186246 1.093819 1.766556 1.769376 0.000000 6 C 1.531286 2.586826 3.515123 2.912531 2.850156 7 C 2.565003 3.046244 4.102630 2.894505 3.211900 8 C 3.843633 4.403863 5.473606 4.233331 4.424244 9 C 4.342853 5.206860 6.234554 5.265791 5.181405 10 C 3.827368 4.961107 5.875784 5.281997 4.977638 11 C 2.541817 3.808750 4.627243 4.285133 3.940195 12 H 2.722700 4.099842 4.721043 4.769493 4.261114 13 H 4.684786 5.894438 6.750102 6.298677 5.879894 14 H 5.426280 6.259816 7.300144 6.273478 6.184598 15 H 4.708276 5.043796 6.117595 4.677476 5.030101 16 H 2.773585 2.751016 3.772437 2.238953 2.990085 17 B 1.563105 2.649035 3.024662 2.839288 3.572933 18 H 2.389542 2.954894 3.325241 2.690036 3.953755 19 H 2.401793 3.699837 3.957432 4.014577 4.558225 20 H 1.092370 2.161144 2.467881 3.081630 2.548186 6 7 8 9 10 6 C 0.000000 7 C 1.401266 0.000000 8 C 2.428920 1.390886 0.000000 9 C 2.812040 2.412132 1.390029 0.000000 10 C 2.430424 2.778373 2.403968 1.392450 0.000000 11 C 1.402742 2.403181 2.774079 2.409267 1.387795 12 H 2.150166 3.386555 3.858411 3.390219 2.143661 13 H 3.407917 3.862022 3.388148 2.151026 1.083664 14 H 3.895459 3.394615 2.150192 1.083443 2.152098 15 H 3.405898 2.144513 1.083683 2.148459 3.388295 16 H 2.154883 1.082389 2.139797 3.386911 3.860682 17 B 2.249814 3.023170 4.183740 4.676189 4.212588 18 H 2.896474 3.150825 4.286579 5.033789 4.872291 19 H 2.875326 3.820305 4.771114 4.965837 4.272486 20 H 2.126733 3.400808 4.541342 4.775233 3.976041 11 12 13 14 15 11 C 0.000000 12 H 1.084337 0.000000 13 H 2.143326 2.463986 0.000000 14 H 3.391808 4.285189 2.481332 0.000000 15 H 3.857745 4.942079 4.286954 2.478723 0.000000 16 H 3.389685 4.288372 4.944344 4.280301 2.455894 17 B 3.064196 3.227059 5.025114 5.708704 4.980982 18 H 3.911328 4.277183 5.769001 6.010469 4.868542 19 H 3.177162 3.054877 4.880988 5.935912 5.643819 20 H 2.600041 2.354278 4.648172 5.836172 5.494692 16 17 18 19 20 16 H 0.000000 17 B 3.168331 0.000000 18 H 2.963312 1.193486 0.000000 19 H 4.175071 1.191462 2.059786 0.000000 20 H 3.767504 2.221333 3.266515 2.622635 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753375 -0.449165 -0.172218 2 6 0 -2.611015 0.690272 -0.729113 3 1 0 -3.657725 0.380477 -0.777546 4 1 0 -2.573329 1.580449 -0.098326 5 1 0 -2.299745 0.975130 -1.738274 6 6 0 -0.247882 -0.172918 -0.127303 7 6 0 0.264769 1.091508 0.192016 8 6 0 1.636825 1.311355 0.252780 9 6 0 2.525548 0.269848 0.012750 10 6 0 2.032759 -0.998058 -0.284721 11 6 0 0.663624 -1.216590 -0.345455 12 1 0 0.286479 -2.206333 -0.577744 13 1 0 2.717216 -1.817272 -0.471095 14 1 0 3.594133 0.442742 0.058395 15 1 0 2.010824 2.300447 0.489827 16 1 0 -0.412149 1.914481 0.381916 17 5 0 -1.836445 -0.740841 1.361184 18 1 0 -2.043980 0.155689 2.121166 19 1 0 -1.609643 -1.829979 1.787706 20 1 0 -1.897368 -1.349140 -0.774368 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3652071 1.1876746 1.0356697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.7191371450 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.005239 -0.000362 -0.000164 Ang= -0.60 deg. ExpMin= 3.15D-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) = -336.404786835 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058239 0.000050110 -0.000140038 2 6 0.000016961 0.000058514 0.000099747 3 1 -0.000010470 -0.000008375 -0.000021784 4 1 -0.000003926 -0.000012646 -0.000011661 5 1 0.000001562 -0.000003844 0.000010816 6 6 -0.000003190 -0.000085260 0.000041037 7 6 -0.000062433 0.000002161 -0.000026483 8 6 0.000045654 0.000022525 0.000050514 9 6 0.000016125 -0.000068459 -0.000027768 10 6 -0.000080744 0.000026443 -0.000025420 11 6 0.000050399 0.000022272 0.000051151 12 1 -0.000012319 -0.000002736 0.000000787 13 1 0.000000819 -0.000005949 0.000003995 14 1 0.000004534 0.000004938 -0.000007219 15 1 0.000002996 0.000004345 -0.000001787 16 1 -0.000024614 -0.000007457 0.000008824 17 5 -0.000015334 0.000006798 -0.000042264 18 1 0.000089827 -0.000018699 0.000039964 19 1 0.000029945 0.000036232 -0.000011527 20 1 0.000012449 -0.000020913 0.000009119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140038 RMS 0.000039665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154734 RMS 0.000033987 Search for a local minimum. Step number 10 out of a maximum of 108 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 6 7 8 9 10 DE= -1.52D-06 DEPred=-8.99D-07 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 1.6753D+00 1.3666D-01 Trust test= 1.69D+00 RLast= 4.56D-02 DXMaxT set to 9.96D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00177 0.00287 0.00741 0.01517 0.02058 Eigenvalues --- 0.02164 0.02170 0.02193 0.02201 0.02209 Eigenvalues --- 0.02212 0.02221 0.02801 0.03603 0.04248 Eigenvalues --- 0.05240 0.05541 0.06515 0.10537 0.14371 Eigenvalues --- 0.15535 0.15950 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16014 0.16095 0.16151 0.16602 Eigenvalues --- 0.21984 0.22001 0.23539 0.24717 0.25173 Eigenvalues --- 0.25324 0.26820 0.28448 0.30904 0.32241 Eigenvalues --- 0.34528 0.34592 0.34663 0.35375 0.35386 Eigenvalues --- 0.35526 0.35527 0.35583 0.42357 0.42490 Eigenvalues --- 0.46225 0.46671 0.47035 0.47280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.13670975D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01590 0.12441 -0.18937 0.09331 -0.05868 RFO-DIIS coefs: 0.02350 -0.00907 Iteration 1 RMS(Cart)= 0.00188336 RMS(Int)= 0.00001667 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89319 0.00008 0.00027 0.00019 0.00046 2.89366 R2 2.89371 0.00003 -0.00018 -0.00001 -0.00019 2.89352 R3 2.95384 0.00006 0.00026 -0.00000 0.00026 2.95410 R4 2.06428 0.00002 0.00005 0.00007 0.00012 2.06440 R5 2.06484 -0.00002 0.00002 -0.00006 -0.00004 2.06480 R6 2.06294 -0.00001 0.00004 -0.00008 -0.00004 2.06290 R7 2.06702 0.00001 0.00001 0.00000 0.00001 2.06703 R8 2.64801 0.00003 -0.00001 0.00004 0.00004 2.64805 R9 2.65080 -0.00002 -0.00005 -0.00007 -0.00012 2.65068 R10 2.62839 -0.00004 -0.00006 -0.00000 -0.00006 2.62833 R11 2.04542 -0.00001 0.00006 -0.00006 -0.00000 2.04541 R12 2.62677 0.00004 0.00007 0.00002 0.00009 2.62686 R13 2.04786 0.00000 0.00000 0.00000 0.00001 2.04787 R14 2.63135 -0.00005 -0.00006 -0.00007 -0.00013 2.63121 R15 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R16 2.62255 0.00005 0.00009 0.00006 0.00015 2.62270 R17 2.04783 0.00000 0.00001 0.00000 0.00001 2.04784 R18 2.04910 -0.00001 -0.00000 -0.00001 -0.00001 2.04909 R19 2.25536 -0.00002 -0.00005 0.00004 -0.00001 2.25535 R20 2.25154 0.00001 0.00005 -0.00002 0.00003 2.25156 A1 2.01214 -0.00004 -0.00042 0.00029 -0.00012 2.01202 A2 2.05549 -0.00009 -0.00066 -0.00052 -0.00125 2.05424 A3 1.91645 0.00004 -0.00005 -0.00026 -0.00038 1.91606 A4 1.62797 0.00015 0.00232 0.00051 0.00287 1.63083 A5 1.86962 -0.00005 -0.00003 -0.00020 -0.00019 1.86943 A6 1.96061 -0.00001 -0.00074 0.00032 -0.00048 1.96013 A7 1.91956 -0.00003 0.00005 -0.00008 -0.00003 1.91953 A8 1.95774 -0.00001 -0.00021 0.00001 -0.00020 1.95754 A9 1.94980 0.00002 0.00015 -0.00010 0.00005 1.94985 A10 1.86489 0.00002 0.00011 0.00006 0.00017 1.86506 A11 1.88131 0.00000 -0.00005 0.00005 -0.00000 1.88130 A12 1.88696 0.00000 -0.00005 0.00007 0.00002 1.88698 A13 2.12840 0.00006 -0.00004 0.00017 0.00011 2.12851 A14 2.09448 -0.00004 0.00010 -0.00014 -0.00005 2.09443 A15 2.05904 -0.00003 0.00001 -0.00007 -0.00007 2.05897 A16 2.11003 0.00001 0.00002 0.00000 0.00002 2.11005 A17 2.09124 0.00001 -0.00005 0.00017 0.00011 2.09135 A18 2.08183 -0.00002 0.00004 -0.00017 -0.00014 2.08169 A19 2.09986 0.00001 -0.00000 0.00006 0.00005 2.09991 A20 2.08779 -0.00001 0.00003 -0.00005 -0.00002 2.08777 A21 2.09554 -0.00000 -0.00003 -0.00001 -0.00004 2.09550 A22 2.08619 -0.00000 -0.00000 -0.00007 -0.00007 2.08612 A23 2.09872 0.00000 -0.00002 0.00003 0.00001 2.09874 A24 2.09827 0.00000 0.00002 0.00003 0.00006 2.09833 A25 2.09656 -0.00001 -0.00000 0.00001 0.00000 2.09656 A26 2.09620 0.00001 0.00001 0.00003 0.00004 2.09624 A27 2.09042 0.00000 -0.00000 -0.00004 -0.00004 2.09038 A28 2.11426 0.00002 -0.00001 0.00007 0.00006 2.11432 A29 2.07879 -0.00000 0.00002 0.00005 0.00006 2.07885 A30 2.09006 -0.00002 -0.00001 -0.00012 -0.00013 2.08993 A31 2.08719 -0.00002 0.00001 -0.00007 -0.00007 2.08711 A32 2.10789 0.00006 0.00021 0.00018 0.00038 2.10826 A33 2.08498 -0.00003 -0.00009 -0.00010 -0.00020 2.08478 D1 3.08287 -0.00005 0.00048 -0.00050 -0.00001 3.08286 D2 -1.12745 -0.00006 0.00052 -0.00047 0.00006 -1.12739 D3 0.99450 -0.00005 0.00041 -0.00044 -0.00002 0.99448 D4 -1.30359 0.00006 0.00282 0.00003 0.00284 -1.30075 D5 0.76927 0.00005 0.00285 0.00006 0.00291 0.77218 D6 2.89122 0.00006 0.00275 0.00009 0.00283 2.89405 D7 0.96968 0.00000 0.00087 -0.00024 0.00062 0.97030 D8 3.04255 -0.00000 0.00090 -0.00021 0.00068 3.04323 D9 -1.11868 0.00000 0.00080 -0.00019 0.00061 -1.11808 D10 0.65218 -0.00001 0.00031 0.00049 0.00081 0.65299 D11 -2.54458 -0.00001 0.00103 -0.00035 0.00071 -2.54388 D12 -1.49285 0.00002 -0.00009 0.00068 0.00059 -1.49226 D13 1.59357 0.00003 0.00063 -0.00015 0.00049 1.59406 D14 2.79058 -0.00002 -0.00007 0.00019 0.00010 2.79068 D15 -0.40618 -0.00001 0.00065 -0.00064 -0.00001 -0.40619 D16 -0.55265 0.00005 0.00236 -0.00016 0.00223 -0.55042 D17 2.67443 -0.00003 0.00101 -0.00024 0.00079 2.67523 D18 1.55761 0.00007 0.00313 0.00032 0.00347 1.56108 D19 -1.49848 -0.00001 0.00178 0.00024 0.00203 -1.49645 D20 -2.80541 0.00008 0.00412 0.00041 0.00447 -2.80093 D21 0.42168 0.00000 0.00277 0.00032 0.00304 0.42472 D22 3.11879 -0.00000 0.00036 -0.00085 -0.00049 3.11830 D23 -0.03706 -0.00001 0.00046 -0.00109 -0.00063 -0.03769 D24 0.03129 -0.00001 -0.00035 -0.00004 -0.00038 0.03091 D25 -3.12456 -0.00001 -0.00026 -0.00027 -0.00053 -3.12508 D26 -3.11972 -0.00000 -0.00030 0.00058 0.00029 -3.11943 D27 0.03572 -0.00000 -0.00048 0.00092 0.00045 0.03617 D28 -0.03113 0.00001 0.00040 -0.00021 0.00019 -0.03094 D29 3.12431 0.00001 0.00022 0.00013 0.00035 3.12466 D30 -0.01425 0.00000 0.00011 0.00016 0.00026 -0.01399 D31 3.12859 0.00001 0.00003 0.00022 0.00025 3.12884 D32 3.14152 0.00001 0.00002 0.00039 0.00041 -3.14126 D33 0.00118 0.00001 -0.00006 0.00045 0.00039 0.00157 D34 -0.00396 0.00000 0.00009 -0.00004 0.00006 -0.00390 D35 3.13944 0.00000 -0.00015 0.00022 0.00007 3.13950 D36 3.13638 0.00000 0.00017 -0.00010 0.00007 3.13645 D37 -0.00341 0.00000 -0.00007 0.00015 0.00008 -0.00333 D38 0.00420 -0.00001 -0.00004 -0.00021 -0.00025 0.00395 D39 -3.13902 -0.00001 -0.00005 -0.00021 -0.00025 -3.13927 D40 -3.13920 -0.00001 0.00020 -0.00046 -0.00026 -3.13946 D41 0.00077 -0.00001 0.00019 -0.00046 -0.00026 0.00050 D42 0.01380 -0.00000 -0.00021 0.00033 0.00013 0.01392 D43 3.14145 -0.00000 -0.00003 -0.00001 -0.00003 3.14142 D44 -3.12618 0.00000 -0.00021 0.00033 0.00013 -3.12605 D45 0.00148 -0.00000 -0.00002 -0.00001 -0.00003 0.00145 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.012994 0.001800 NO RMS Displacement 0.001883 0.001200 NO Predicted change in Energy=-1.016879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025156 -0.228971 0.200074 2 6 0 0.075739 0.243959 1.655590 3 1 0 1.087796 0.128187 2.050829 4 1 0 -0.184073 1.299580 1.754793 5 1 0 -0.599990 -0.333941 2.292671 6 6 0 -1.360427 -0.194988 -0.450723 7 6 0 -2.278892 0.829848 -0.186650 8 6 0 -3.521396 0.853787 -0.811213 9 6 0 -3.866671 -0.135380 -1.724798 10 6 0 -2.957487 -1.149328 -2.014648 11 6 0 -1.717855 -1.172575 -1.390974 12 1 0 -1.014597 -1.965171 -1.621178 13 1 0 -3.216042 -1.923975 -2.726974 14 1 0 -4.835599 -0.116746 -2.209233 15 1 0 -4.220477 1.649689 -0.582732 16 1 0 -2.027750 1.608364 0.522154 17 5 0 0.662146 0.696204 -0.887133 18 1 0 0.647848 1.879911 -0.735392 19 1 0 1.085073 0.241012 -1.903768 20 1 0 0.386725 -1.257635 0.132771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531257 0.000000 3 H 2.163807 1.092646 0.000000 4 H 2.190296 1.091641 1.754266 0.000000 5 H 2.186501 1.093824 1.766542 1.769376 0.000000 6 C 1.531186 2.586852 3.515110 2.912360 2.850225 7 C 2.565012 3.046539 4.102832 2.894497 3.212499 8 C 3.843578 4.404133 5.473795 4.233302 4.424862 9 C 4.342833 5.207064 6.234707 5.265756 5.181765 10 C 3.827297 4.961084 5.875752 5.281824 4.977514 11 C 2.541635 3.808557 4.627059 4.284844 3.939819 12 H 2.722579 4.099549 4.720788 4.769230 4.260402 13 H 4.684657 5.894288 6.749948 6.298443 5.879522 14 H 5.426259 6.260049 7.300324 6.273450 6.185038 15 H 4.708242 5.044168 6.117873 4.677516 5.030970 16 H 2.773798 2.751535 3.772850 2.239172 2.990950 17 B 1.563242 2.648365 3.022489 2.839000 3.572862 18 H 2.389608 2.953040 3.320410 2.688847 3.953152 19 H 2.402178 3.699702 3.956207 4.014519 4.558520 20 H 1.092434 2.161128 2.467985 3.081577 2.547937 6 7 8 9 10 6 C 0.000000 7 C 1.401286 0.000000 8 C 2.428924 1.390852 0.000000 9 C 2.812131 2.412179 1.390074 0.000000 10 C 2.430479 2.778346 2.403897 1.392379 0.000000 11 C 1.402678 2.403093 2.773991 2.409278 1.387875 12 H 2.150142 3.386510 3.858318 3.390162 2.143651 13 H 3.407936 3.862000 3.388118 2.150987 1.083669 14 H 3.895549 3.394648 2.150238 1.083442 2.152068 15 H 3.405899 2.144475 1.083687 2.148480 3.388218 16 H 2.154968 1.082387 2.139680 3.386896 3.860653 17 B 2.252883 3.026259 4.187198 4.680107 4.216518 18 H 2.901623 3.157461 4.294331 5.041944 4.879675 19 H 2.877830 3.822497 4.773754 4.969252 4.276404 20 H 2.126552 3.400754 4.541214 4.775081 3.975788 11 12 13 14 15 11 C 0.000000 12 H 1.084332 0.000000 13 H 2.143377 2.463909 0.000000 14 H 3.391851 4.285154 2.481350 0.000000 15 H 3.857661 4.941989 4.286926 2.478744 0.000000 16 H 3.389648 4.288415 4.944319 4.280244 2.455714 17 B 3.067670 3.230048 5.028986 5.712621 4.984155 18 H 3.917143 4.281705 5.776296 6.018890 4.876156 19 H 3.180816 3.058711 4.885124 5.939332 5.646093 20 H 2.599672 2.353858 4.647804 5.836033 5.494614 16 17 18 19 20 16 H 0.000000 17 B 3.170751 0.000000 18 H 2.968836 1.193479 0.000000 19 H 4.176651 1.191476 2.059674 0.000000 20 H 3.767660 2.221160 3.265899 2.623190 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752837 -0.448843 -0.172293 2 6 0 -2.610253 0.690605 -0.730187 3 1 0 -3.656995 0.380991 -0.778610 4 1 0 -2.572307 1.581089 -0.099886 5 1 0 -2.298753 0.974781 -1.739475 6 6 0 -0.247418 -0.172758 -0.127347 7 6 0 0.265506 1.091538 0.192128 8 6 0 1.637567 1.310985 0.253451 9 6 0 2.526175 0.269294 0.013533 10 6 0 2.033150 -0.998323 -0.284443 11 6 0 0.663894 -1.216510 -0.345511 12 1 0 0.286679 -2.206116 -0.578245 13 1 0 2.717410 -1.817672 -0.470975 14 1 0 3.594782 0.441911 0.059688 15 1 0 2.011737 2.299935 0.490837 16 1 0 -0.411133 1.914838 0.381600 17 5 0 -1.840505 -0.740606 1.360976 18 1 0 -2.053221 0.155476 2.120041 19 1 0 -1.613662 -1.829280 1.788697 20 1 0 -1.896714 -1.348848 -0.774541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3650424 1.1869731 1.0352189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6735261794 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000244 0.000123 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.404788064 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008250 0.000020003 -0.000026909 2 6 -0.000012502 0.000011320 0.000025920 3 1 -0.000000165 -0.000000617 -0.000012150 4 1 0.000001266 -0.000000764 -0.000000925 5 1 0.000001755 -0.000003088 -0.000001112 6 6 0.000001520 -0.000013614 0.000002886 7 6 -0.000013731 -0.000008170 -0.000009977 8 6 0.000000691 0.000000380 0.000013809 9 6 0.000001224 -0.000011325 -0.000001683 10 6 -0.000011083 0.000001897 -0.000010222 11 6 -0.000001404 -0.000000644 0.000023712 12 1 -0.000001287 -0.000001309 -0.000003370 13 1 0.000002961 -0.000003070 0.000002660 14 1 0.000001769 0.000002250 -0.000002614 15 1 0.000001908 0.000001694 0.000001765 16 1 -0.000004890 0.000000989 0.000006379 17 5 -0.000002770 -0.000004085 -0.000011133 18 1 0.000030152 0.000000163 0.000007720 19 1 0.000009413 0.000014675 -0.000003142 20 1 0.000003423 -0.000006682 -0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030152 RMS 0.000009664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057774 RMS 0.000011168 Search for a local minimum. Step number 11 out of a maximum of 108 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 6 7 8 9 10 11 DE= -1.23D-06 DEPred=-1.02D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-03 DXNew= 1.6753D+00 2.8721D-02 Trust test= 1.21D+00 RLast= 9.57D-03 DXMaxT set to 9.96D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00281 0.00722 0.01528 0.01969 Eigenvalues --- 0.02164 0.02171 0.02195 0.02202 0.02211 Eigenvalues --- 0.02212 0.02224 0.02443 0.03625 0.04226 Eigenvalues --- 0.05245 0.05540 0.06130 0.10203 0.14425 Eigenvalues --- 0.15568 0.15853 0.15999 0.16000 0.16002 Eigenvalues --- 0.16006 0.16020 0.16031 0.16145 0.16665 Eigenvalues --- 0.21984 0.22001 0.23527 0.24717 0.25183 Eigenvalues --- 0.25331 0.26811 0.28401 0.30767 0.32257 Eigenvalues --- 0.34521 0.34589 0.34663 0.35376 0.35393 Eigenvalues --- 0.35526 0.35527 0.35583 0.42347 0.42501 Eigenvalues --- 0.46175 0.46681 0.47053 0.47337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.61393736D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09898 -0.05888 -0.07086 0.02011 0.01827 RFO-DIIS coefs: -0.00720 -0.00864 0.00823 Iteration 1 RMS(Cart)= 0.00213419 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89366 0.00001 0.00018 0.00002 0.00020 2.89386 R2 2.89352 0.00001 -0.00013 0.00003 -0.00011 2.89342 R3 2.95410 0.00002 0.00015 0.00001 0.00016 2.95426 R4 2.06440 0.00001 0.00012 -0.00004 0.00008 2.06448 R5 2.06480 -0.00000 -0.00000 -0.00000 -0.00001 2.06479 R6 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R7 2.06703 0.00000 0.00000 -0.00001 -0.00001 2.06702 R8 2.64805 0.00001 0.00002 -0.00002 -0.00000 2.64804 R9 2.65068 -0.00000 -0.00007 -0.00001 -0.00008 2.65060 R10 2.62833 -0.00001 -0.00002 0.00002 -0.00001 2.62832 R11 2.04541 0.00000 0.00002 0.00001 0.00003 2.04545 R12 2.62686 0.00001 0.00003 -0.00001 0.00002 2.62688 R13 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 R14 2.63121 -0.00000 -0.00004 0.00002 -0.00002 2.63119 R15 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R16 2.62270 0.00001 0.00006 -0.00001 0.00005 2.62275 R17 2.04784 -0.00000 0.00000 -0.00000 0.00000 2.04784 R18 2.04909 0.00000 -0.00000 0.00001 0.00001 2.04910 R19 2.25535 -0.00000 0.00001 0.00002 0.00003 2.25537 R20 2.25156 0.00000 0.00002 -0.00000 0.00001 2.25157 A1 2.01202 -0.00003 -0.00030 -0.00002 -0.00032 2.01170 A2 2.05424 -0.00002 -0.00053 0.00004 -0.00048 2.05376 A3 1.91606 0.00002 -0.00019 -0.00001 -0.00018 1.91588 A4 1.63083 0.00006 0.00186 0.00007 0.00192 1.63275 A5 1.86943 -0.00001 -0.00005 -0.00013 -0.00018 1.86925 A6 1.96013 -0.00001 -0.00059 0.00005 -0.00052 1.95961 A7 1.91953 -0.00002 0.00008 -0.00011 -0.00003 1.91950 A8 1.95754 0.00000 -0.00014 0.00006 -0.00007 1.95747 A9 1.94985 0.00000 -0.00003 0.00000 -0.00003 1.94982 A10 1.86506 0.00000 0.00009 -0.00003 0.00006 1.86512 A11 1.88130 0.00001 0.00002 0.00003 0.00005 1.88135 A12 1.88698 0.00000 -0.00002 0.00005 0.00003 1.88701 A13 2.12851 0.00002 -0.00008 0.00001 -0.00007 2.12845 A14 2.09443 -0.00001 0.00010 0.00001 0.00011 2.09454 A15 2.05897 -0.00001 -0.00000 -0.00002 -0.00002 2.05895 A16 2.11005 0.00001 0.00002 0.00001 0.00003 2.11008 A17 2.09135 0.00000 0.00000 0.00001 0.00001 2.09136 A18 2.08169 -0.00001 -0.00002 -0.00003 -0.00004 2.08165 A19 2.09991 0.00000 -0.00001 0.00000 -0.00000 2.09991 A20 2.08777 -0.00000 0.00001 -0.00002 -0.00001 2.08776 A21 2.09550 0.00000 -0.00000 0.00002 0.00002 2.09552 A22 2.08612 -0.00000 -0.00001 -0.00002 -0.00003 2.08609 A23 2.09874 0.00000 0.00000 -0.00000 0.00000 2.09874 A24 2.09833 0.00000 0.00001 0.00002 0.00002 2.09835 A25 2.09656 -0.00000 0.00001 0.00000 0.00001 2.09657 A26 2.09624 0.00001 0.00000 0.00003 0.00003 2.09627 A27 2.09038 -0.00000 -0.00001 -0.00003 -0.00004 2.09034 A28 2.11432 0.00001 0.00000 0.00002 0.00002 2.11434 A29 2.07885 0.00000 0.00003 0.00001 0.00004 2.07889 A30 2.08993 -0.00001 -0.00003 -0.00003 -0.00006 2.08987 A31 2.08711 0.00000 0.00017 0.00001 0.00019 2.08730 A32 2.10826 0.00002 0.00003 0.00003 0.00006 2.10832 A33 2.08478 -0.00002 -0.00014 -0.00005 -0.00018 2.08460 D1 3.08286 -0.00002 0.00036 -0.00009 0.00027 3.08313 D2 -1.12739 -0.00002 0.00044 -0.00016 0.00028 -1.12711 D3 0.99448 -0.00002 0.00030 -0.00005 0.00025 0.99473 D4 -1.30075 0.00002 0.00223 0.00001 0.00224 -1.29851 D5 0.77218 0.00002 0.00231 -0.00006 0.00225 0.77443 D6 2.89405 0.00002 0.00216 0.00005 0.00222 2.89627 D7 0.97030 0.00000 0.00076 0.00011 0.00087 0.97117 D8 3.04323 0.00000 0.00085 0.00004 0.00089 3.04412 D9 -1.11808 0.00000 0.00070 0.00015 0.00085 -1.11723 D10 0.65299 -0.00000 0.00251 0.00003 0.00254 0.65553 D11 -2.54388 0.00001 0.00298 0.00010 0.00308 -2.54080 D12 -1.49226 0.00000 0.00211 -0.00005 0.00206 -1.49020 D13 1.59406 0.00001 0.00259 0.00002 0.00261 1.59666 D14 2.79068 -0.00001 0.00205 -0.00010 0.00195 2.79263 D15 -0.40619 -0.00000 0.00252 -0.00003 0.00249 -0.40369 D16 -0.55042 0.00002 0.00162 -0.00004 0.00157 -0.54886 D17 2.67523 -0.00001 0.00072 0.00003 0.00075 2.67598 D18 1.56108 0.00002 0.00226 -0.00001 0.00225 1.56333 D19 -1.49645 -0.00001 0.00136 0.00007 0.00143 -1.49503 D20 -2.80093 0.00003 0.00292 -0.00011 0.00281 -2.79812 D21 0.42472 0.00000 0.00202 -0.00004 0.00199 0.42671 D22 3.11830 0.00000 0.00020 0.00001 0.00022 3.11852 D23 -0.03769 0.00000 0.00015 -0.00001 0.00015 -0.03755 D24 0.03091 -0.00000 -0.00026 -0.00005 -0.00031 0.03060 D25 -3.12508 -0.00001 -0.00032 -0.00007 -0.00039 -3.12547 D26 -3.11943 -0.00000 -0.00019 -0.00000 -0.00019 -3.11962 D27 0.03617 -0.00000 -0.00026 -0.00005 -0.00030 0.03587 D28 -0.03094 0.00001 0.00027 0.00006 0.00033 -0.03061 D29 3.12466 0.00000 0.00020 0.00001 0.00022 3.12488 D30 -0.01399 -0.00000 0.00009 0.00000 0.00009 -0.01389 D31 3.12884 0.00000 0.00013 0.00003 0.00016 3.12900 D32 -3.14126 0.00000 0.00015 0.00002 0.00017 -3.14109 D33 0.00157 0.00000 0.00018 0.00005 0.00023 0.00180 D34 -0.00390 0.00000 0.00008 0.00004 0.00012 -0.00379 D35 3.13950 0.00000 0.00007 0.00005 0.00012 3.13962 D36 3.13645 0.00000 0.00004 0.00001 0.00006 3.13650 D37 -0.00333 0.00000 0.00003 0.00003 0.00006 -0.00327 D38 0.00395 -0.00000 -0.00007 -0.00003 -0.00010 0.00384 D39 -3.13927 -0.00000 -0.00007 -0.00010 -0.00017 -3.13944 D40 -3.13946 -0.00000 -0.00006 -0.00004 -0.00011 -3.13957 D41 0.00050 -0.00000 -0.00006 -0.00011 -0.00017 0.00033 D42 0.01392 -0.00000 -0.00010 -0.00002 -0.00012 0.01380 D43 3.14142 -0.00000 -0.00004 0.00003 -0.00001 3.14141 D44 -3.12605 -0.00000 -0.00010 0.00004 -0.00006 -3.12611 D45 0.00145 0.00000 -0.00004 0.00009 0.00006 0.00150 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007996 0.001800 NO RMS Displacement 0.002134 0.001200 NO Predicted change in Energy=-1.686707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025188 -0.228287 0.198948 2 6 0 0.075175 0.242873 1.655169 3 1 0 1.087374 0.127836 2.050245 4 1 0 -0.185966 1.298043 1.755643 5 1 0 -0.599868 -0.336678 2.291471 6 6 0 -1.360508 -0.194667 -0.451493 7 6 0 -2.278641 0.830645 -0.188117 8 6 0 -3.521434 0.854193 -0.812112 9 6 0 -3.867409 -0.135954 -1.724386 10 6 0 -2.958673 -1.150538 -2.013353 11 6 0 -1.718741 -1.173378 -1.390206 12 1 0 -1.015877 -1.966517 -1.619760 13 1 0 -3.217781 -1.926059 -2.724527 14 1 0 -4.836519 -0.117566 -2.208466 15 1 0 -4.220160 1.650587 -0.584258 16 1 0 -2.027050 1.609862 0.519783 17 5 0 0.663991 0.698171 -0.886223 18 1 0 0.652080 1.881597 -0.731990 19 1 0 1.086809 0.244429 -1.903558 20 1 0 0.387238 -1.256761 0.130653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531362 0.000000 3 H 2.163877 1.092642 0.000000 4 H 2.190336 1.091638 1.754300 0.000000 5 H 2.186572 1.093820 1.766565 1.769390 0.000000 6 C 1.531129 2.586629 3.514944 2.911904 2.850016 7 C 2.564914 3.046905 4.102958 2.894124 3.213920 8 C 3.843505 4.404178 5.473737 4.232696 4.425601 9 C 4.342816 5.206618 6.234365 5.264977 5.181141 10 C 3.827303 4.960230 5.875165 5.280983 4.975725 11 C 2.541632 3.807652 4.626462 4.284121 3.937853 12 H 2.722675 4.098409 4.720055 4.768590 4.257601 13 H 4.684654 5.893179 6.749170 6.297513 5.877060 14 H 5.426242 6.259579 7.299956 6.272620 6.184388 15 H 4.708138 5.044463 6.117949 4.676981 5.032451 16 H 2.773700 2.752656 3.773375 2.239235 2.994119 17 B 1.563327 2.648145 3.021155 2.839318 3.572953 18 H 2.389822 2.952417 3.317528 2.689085 3.953408 19 H 2.402297 3.699722 3.955522 4.014949 4.558600 20 H 1.092475 2.161118 2.468224 3.081587 2.547561 6 7 8 9 10 6 C 0.000000 7 C 1.401285 0.000000 8 C 2.428941 1.390848 0.000000 9 C 2.812163 2.412182 1.390084 0.000000 10 C 2.430479 2.778311 2.403877 1.392367 0.000000 11 C 1.402637 2.403043 2.773975 2.409295 1.387899 12 H 2.150133 3.386486 3.858304 3.390154 2.143640 13 H 3.407912 3.861966 3.388117 2.150994 1.083669 14 H 3.895581 3.394651 2.150249 1.083442 2.152071 15 H 3.405907 2.144465 1.083688 2.148501 3.388210 16 H 2.154989 1.082404 2.139664 3.386900 3.860635 17 B 2.254938 3.027207 4.188987 4.683148 4.220407 18 H 2.905177 3.160605 4.298859 5.047885 4.886027 19 H 2.879350 3.822649 4.774827 4.972029 4.280644 20 H 2.126395 3.400852 4.541217 4.774872 3.975320 11 12 13 14 15 11 C 0.000000 12 H 1.084334 0.000000 13 H 2.143376 2.463844 0.000000 14 H 3.391877 4.285149 2.481387 0.000000 15 H 3.857646 4.941977 4.286948 2.478773 0.000000 16 H 3.389622 4.288426 4.944302 4.280241 2.455666 17 B 3.071499 3.234285 5.033299 5.715712 4.985300 18 H 3.922615 4.286979 5.783102 6.025060 4.879950 19 H 3.185093 3.064329 4.890246 5.942208 5.646394 20 H 2.599060 2.352963 4.647169 5.835828 5.494715 16 17 18 19 20 16 H 0.000000 17 B 3.170132 0.000000 18 H 2.969598 1.193493 0.000000 19 H 4.175298 1.191482 2.059582 0.000000 20 H 3.767989 2.220898 3.265514 2.623163 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752547 -0.448889 -0.171443 2 6 0 -2.609063 0.689484 -0.733188 3 1 0 -3.655975 0.380375 -0.781072 4 1 0 -2.570731 1.581826 -0.105549 5 1 0 -2.296945 0.970372 -1.743202 6 6 0 -0.247134 -0.173064 -0.126592 7 6 0 0.265923 1.091313 0.192350 8 6 0 1.637997 1.310733 0.253378 9 6 0 2.526535 0.268942 0.013574 10 6 0 2.033385 -0.998680 -0.284122 11 6 0 0.664083 -1.216812 -0.344907 12 1 0 0.286836 -2.206456 -0.577438 13 1 0 2.717540 -1.818101 -0.470724 14 1 0 3.595155 0.441506 0.059607 15 1 0 2.012226 2.299726 0.490500 16 1 0 -0.410631 1.914760 0.381580 17 5 0 -1.843828 -0.737375 1.362322 18 1 0 -2.060022 0.159924 2.118984 19 1 0 -1.617171 -1.824903 1.793066 20 1 0 -1.896221 -1.350322 -0.771674 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3645940 1.1863471 1.0351409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6442427301 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000584 0.000214 0.000109 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.404788259 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012438 0.000005067 -0.000001040 2 6 0.000000367 0.000001533 0.000001913 3 1 0.000002752 0.000002262 -0.000000151 4 1 0.000003431 -0.000002429 0.000002889 5 1 0.000002056 -0.000000593 -0.000005434 6 6 -0.000014634 -0.000001964 0.000001074 7 6 0.000014327 -0.000003548 0.000005006 8 6 -0.000011020 -0.000006848 -0.000011426 9 6 -0.000005766 0.000010543 0.000007379 10 6 0.000012882 -0.000004606 0.000001181 11 6 -0.000004566 0.000006474 -0.000007935 12 1 0.000000852 -0.000000720 -0.000002008 13 1 0.000000501 -0.000001810 0.000001385 14 1 -0.000000126 -0.000000689 0.000000523 15 1 0.000000152 -0.000001039 0.000002085 16 1 -0.000002415 -0.000001164 -0.000001701 17 5 0.000004151 -0.000008288 0.000010914 18 1 -0.000007901 0.000003605 -0.000005501 19 1 -0.000002481 0.000002549 -0.000002018 20 1 -0.000005000 0.000001664 0.000002867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014634 RMS 0.000005664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011192 RMS 0.000003501 Search for a local minimum. Step number 12 out of a maximum of 108 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 6 7 8 9 10 11 12 DE= -1.94D-07 DEPred=-1.69D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.05D-03 DXMaxT set to 9.96D-01 ITU= 0 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00280 0.00703 0.01548 0.01956 Eigenvalues --- 0.02164 0.02171 0.02199 0.02202 0.02212 Eigenvalues --- 0.02213 0.02226 0.02375 0.03626 0.04201 Eigenvalues --- 0.05247 0.05540 0.06273 0.10314 0.14480 Eigenvalues --- 0.15543 0.15824 0.15999 0.16000 0.16002 Eigenvalues --- 0.16005 0.16023 0.16027 0.16164 0.16715 Eigenvalues --- 0.21984 0.21998 0.23516 0.24680 0.25189 Eigenvalues --- 0.25329 0.26845 0.28420 0.30692 0.32262 Eigenvalues --- 0.34514 0.34595 0.34664 0.35377 0.35397 Eigenvalues --- 0.35526 0.35527 0.35583 0.42338 0.42498 Eigenvalues --- 0.46193 0.46686 0.47066 0.47352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.55875938D-08. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.04172 0.00665 -0.05569 0.02716 -0.01882 RFO-DIIS coefs: -0.00223 0.00190 -0.00069 0.00000 Iteration 1 RMS(Cart)= 0.00072458 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89386 0.00000 -0.00001 -0.00002 -0.00003 2.89383 R2 2.89342 0.00001 0.00002 0.00004 0.00005 2.89347 R3 2.95426 -0.00001 -0.00001 -0.00003 -0.00004 2.95422 R4 2.06448 -0.00000 -0.00002 0.00000 -0.00001 2.06446 R5 2.06479 0.00000 -0.00000 0.00001 0.00000 2.06480 R6 2.06290 -0.00000 -0.00000 -0.00000 -0.00001 2.06289 R7 2.06702 -0.00000 0.00000 -0.00001 -0.00001 2.06701 R8 2.64804 -0.00001 -0.00000 -0.00001 -0.00001 2.64803 R9 2.65060 0.00000 0.00001 0.00000 0.00001 2.65061 R10 2.62832 0.00001 0.00000 0.00001 0.00001 2.62834 R11 2.04545 -0.00000 -0.00001 -0.00000 -0.00001 2.04544 R12 2.62688 -0.00001 -0.00000 -0.00001 -0.00001 2.62687 R13 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 R14 2.63119 0.00001 0.00000 0.00001 0.00001 2.63121 R15 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R16 2.62275 -0.00001 -0.00001 -0.00001 -0.00002 2.62273 R17 2.04784 0.00000 -0.00000 -0.00000 -0.00000 2.04784 R18 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R19 2.25537 0.00000 -0.00000 0.00000 0.00000 2.25538 R20 2.25157 0.00000 -0.00000 0.00000 -0.00000 2.25157 A1 2.01170 0.00001 0.00011 0.00001 0.00012 2.01182 A2 2.05376 0.00000 0.00003 0.00003 0.00006 2.05382 A3 1.91588 -0.00001 0.00001 -0.00003 -0.00002 1.91586 A4 1.63275 -0.00001 -0.00029 -0.00001 -0.00030 1.63245 A5 1.86925 -0.00000 -0.00000 -0.00001 -0.00001 1.86924 A6 1.95961 0.00000 0.00011 0.00001 0.00012 1.95973 A7 1.91950 0.00000 -0.00003 -0.00001 -0.00003 1.91947 A8 1.95747 0.00001 0.00004 0.00002 0.00006 1.95753 A9 1.94982 -0.00001 0.00001 -0.00003 -0.00002 1.94980 A10 1.86512 -0.00000 -0.00002 -0.00001 -0.00003 1.86509 A11 1.88135 0.00000 -0.00001 0.00002 0.00001 1.88135 A12 1.88701 0.00000 0.00001 0.00001 0.00002 1.88703 A13 2.12845 0.00000 0.00004 0.00001 0.00006 2.12850 A14 2.09454 -0.00000 -0.00005 -0.00001 -0.00005 2.09449 A15 2.05895 -0.00000 -0.00001 -0.00000 -0.00001 2.05894 A16 2.11008 0.00000 -0.00000 0.00000 -0.00000 2.11008 A17 2.09136 0.00000 0.00001 0.00001 0.00001 2.09137 A18 2.08165 -0.00000 -0.00000 -0.00001 -0.00001 2.08164 A19 2.09991 0.00000 0.00001 -0.00000 0.00001 2.09992 A20 2.08776 -0.00000 -0.00000 -0.00001 -0.00001 2.08775 A21 2.09552 0.00000 -0.00001 0.00001 0.00001 2.09552 A22 2.08609 -0.00000 -0.00000 -0.00000 -0.00001 2.08609 A23 2.09874 0.00000 -0.00000 0.00000 0.00000 2.09874 A24 2.09835 0.00000 0.00001 -0.00000 0.00000 2.09836 A25 2.09657 0.00000 -0.00000 0.00000 -0.00000 2.09657 A26 2.09627 0.00000 0.00000 0.00000 0.00001 2.09628 A27 2.09034 -0.00000 -0.00000 -0.00001 -0.00001 2.09034 A28 2.11434 0.00000 0.00001 0.00001 0.00001 2.11435 A29 2.07889 0.00000 -0.00000 0.00000 -0.00000 2.07889 A30 2.08987 -0.00000 -0.00000 -0.00001 -0.00001 2.08986 A31 2.08730 0.00000 -0.00009 0.00003 -0.00006 2.08724 A32 2.10832 -0.00000 0.00005 -0.00001 0.00004 2.10836 A33 2.08460 -0.00000 0.00003 -0.00002 0.00000 2.08460 D1 3.08313 0.00000 -0.00012 -0.00001 -0.00014 3.08299 D2 -1.12711 0.00000 -0.00014 -0.00002 -0.00016 -1.12727 D3 0.99473 0.00000 -0.00010 -0.00001 -0.00011 0.99462 D4 -1.29851 -0.00000 -0.00040 -0.00000 -0.00040 -1.29892 D5 0.77443 -0.00000 -0.00042 -0.00000 -0.00043 0.77400 D6 2.89627 -0.00000 -0.00038 0.00000 -0.00038 2.89590 D7 0.97117 0.00000 -0.00021 0.00001 -0.00019 0.97098 D8 3.04412 -0.00000 -0.00023 0.00001 -0.00022 3.04390 D9 -1.11723 0.00000 -0.00018 0.00002 -0.00017 -1.11739 D10 0.65553 0.00000 -0.00100 0.00002 -0.00099 0.65455 D11 -2.54080 -0.00000 -0.00116 0.00002 -0.00114 -2.54194 D12 -1.49020 -0.00000 -0.00090 -0.00002 -0.00092 -1.49111 D13 1.59666 -0.00000 -0.00107 -0.00001 -0.00108 1.59559 D14 2.79263 -0.00000 -0.00091 -0.00002 -0.00094 2.79170 D15 -0.40369 -0.00000 -0.00108 -0.00002 -0.00109 -0.40479 D16 -0.54886 -0.00001 -0.00041 -0.00003 -0.00045 -0.54930 D17 2.67598 -0.00000 -0.00030 0.00004 -0.00027 2.67571 D18 1.56333 -0.00000 -0.00046 -0.00001 -0.00048 1.56285 D19 -1.49503 0.00001 -0.00035 0.00005 -0.00030 -1.49532 D20 -2.79812 -0.00001 -0.00057 -0.00002 -0.00060 -2.79872 D21 0.42671 0.00000 -0.00046 0.00004 -0.00042 0.42629 D22 3.11852 -0.00000 -0.00010 0.00002 -0.00008 3.11844 D23 -0.03755 -0.00000 -0.00008 0.00000 -0.00008 -0.03763 D24 0.03060 0.00000 0.00006 0.00001 0.00007 0.03067 D25 -3.12547 0.00000 0.00008 -0.00000 0.00008 -3.12540 D26 -3.11962 0.00000 0.00008 -0.00000 0.00008 -3.11954 D27 0.03587 0.00000 0.00013 -0.00003 0.00010 0.03596 D28 -0.03061 -0.00000 -0.00007 0.00000 -0.00007 -0.03068 D29 3.12488 -0.00000 -0.00003 -0.00002 -0.00005 3.12482 D30 -0.01389 0.00000 -0.00002 -0.00001 -0.00003 -0.01393 D31 3.12900 -0.00000 -0.00003 0.00000 -0.00003 3.12897 D32 -3.14109 -0.00000 -0.00004 0.00000 -0.00004 -3.14112 D33 0.00180 -0.00000 -0.00005 0.00001 -0.00003 0.00177 D34 -0.00379 -0.00000 -0.00001 -0.00000 -0.00001 -0.00380 D35 3.13962 -0.00000 -0.00001 0.00002 0.00001 3.13964 D36 3.13650 -0.00000 -0.00000 -0.00001 -0.00002 3.13649 D37 -0.00327 0.00000 -0.00000 0.00001 0.00001 -0.00326 D38 0.00384 0.00000 0.00000 0.00001 0.00002 0.00386 D39 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D40 -3.13957 -0.00000 0.00000 -0.00001 -0.00001 -3.13958 D41 0.00033 -0.00000 0.00000 -0.00003 -0.00003 0.00031 D42 0.01380 0.00000 0.00004 -0.00001 0.00003 0.01383 D43 3.14141 0.00000 -0.00000 0.00001 0.00001 3.14142 D44 -3.12611 0.00000 0.00004 0.00000 0.00004 -3.12607 D45 0.00150 0.00000 -0.00000 0.00003 0.00002 0.00153 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002420 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-1.263971D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025105 -0.228438 0.199259 2 6 0 0.075359 0.243368 1.655245 3 1 0 1.087533 0.128043 2.050307 4 1 0 -0.185268 1.298701 1.755298 5 1 0 -0.599906 -0.335612 2.291825 6 6 0 -1.360585 -0.194731 -0.451256 7 6 0 -2.278917 0.830311 -0.187555 8 6 0 -3.521630 0.853939 -0.811724 9 6 0 -3.867307 -0.135824 -1.724516 10 6 0 -2.958340 -1.150108 -2.013848 11 6 0 -1.718505 -1.173028 -1.390533 12 1 0 -1.015466 -1.965928 -1.620384 13 1 0 -3.217201 -1.925340 -2.725428 14 1 0 -4.836346 -0.117364 -2.208734 15 1 0 -4.220518 1.650110 -0.583585 16 1 0 -2.027566 1.609255 0.520721 17 5 0 0.663765 0.697419 -0.886480 18 1 0 0.651531 1.880940 -0.732996 19 1 0 1.086617 0.243148 -1.903564 20 1 0 0.386874 -1.257032 0.131417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531347 0.000000 3 H 2.163842 1.092643 0.000000 4 H 2.190358 1.091634 1.754279 0.000000 5 H 2.186540 1.093817 1.766566 1.769397 0.000000 6 C 1.531158 2.586739 3.515009 2.912145 2.850083 7 C 2.564974 3.046807 4.102949 2.894379 3.213375 8 C 3.843560 4.404210 5.473804 4.233051 4.425327 9 C 4.342851 5.206841 6.234529 5.265394 5.181392 10 C 3.827305 4.960580 5.875382 5.281387 4.976387 11 C 2.541626 3.808003 4.626663 4.284450 3.938564 12 H 2.722638 4.098858 4.720306 4.768884 4.258638 13 H 4.684636 5.893602 6.749426 6.297933 5.877949 14 H 5.426276 6.259818 7.300137 6.273063 6.184665 15 H 4.708195 5.044388 6.117964 4.677296 5.031889 16 H 2.773791 2.752288 3.773257 2.239349 2.992913 17 B 1.563306 2.648160 3.021338 2.839258 3.572903 18 H 2.389766 2.952509 3.318060 2.689022 3.953320 19 H 2.402304 3.699698 3.955546 4.014866 4.558575 20 H 1.092467 2.161086 2.468096 3.081576 2.547569 6 7 8 9 10 6 C 0.000000 7 C 1.401279 0.000000 8 C 2.428942 1.390856 0.000000 9 C 2.812172 2.412188 1.390077 0.000000 10 C 2.430485 2.778313 2.403873 1.392374 0.000000 11 C 1.402645 2.403037 2.773964 2.409292 1.387890 12 H 2.150141 3.386482 3.858295 3.390150 2.143627 13 H 3.407915 3.861967 3.388116 2.151006 1.083669 14 H 3.895591 3.394657 2.150244 1.083441 2.152080 15 H 3.405901 2.144464 1.083688 2.148498 3.388210 16 H 2.154988 1.082399 2.139658 3.386892 3.860631 17 B 2.254627 3.027463 4.188987 4.682650 4.219474 18 H 2.904548 3.160514 4.298395 5.046815 4.884567 19 H 2.879190 3.823122 4.775051 4.971623 4.279603 20 H 2.126406 3.400762 4.541158 4.774897 3.975430 11 12 13 14 15 11 C 0.000000 12 H 1.084336 0.000000 13 H 2.143364 2.463819 0.000000 14 H 3.391875 4.285146 2.481407 0.000000 15 H 3.857635 4.941967 4.286954 2.478773 0.000000 16 H 3.389619 4.288428 4.944298 4.280232 2.455646 17 B 3.070481 3.232932 5.032146 5.715195 4.985537 18 H 3.921242 4.285408 5.781404 6.023937 4.879802 19 H 3.183938 3.062508 4.888829 5.941767 5.646908 20 H 2.599232 2.353273 4.647316 5.835853 5.494612 16 17 18 19 20 16 H 0.000000 17 B 3.170950 0.000000 18 H 2.970384 1.193494 0.000000 19 H 4.176308 1.191481 2.059585 0.000000 20 H 3.767848 2.220960 3.265596 2.623229 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752602 -0.448744 -0.171845 2 6 0 -2.609404 0.690137 -0.732080 3 1 0 -3.656246 0.380830 -0.780254 4 1 0 -2.571271 1.581714 -0.103349 5 1 0 -2.297434 0.972328 -1.741772 6 6 0 -0.247172 -0.172881 -0.126874 7 6 0 0.265908 1.091406 0.192363 8 6 0 1.637994 1.310754 0.253571 9 6 0 2.526512 0.268972 0.013693 10 6 0 2.033332 -0.998589 -0.284245 11 6 0 0.664035 -1.216645 -0.345210 12 1 0 0.286774 -2.206243 -0.577921 13 1 0 2.717461 -1.818018 -0.470910 14 1 0 3.595134 0.441482 0.059877 15 1 0 2.012230 2.299695 0.490895 16 1 0 -0.410613 1.914851 0.381690 17 5 0 -1.843215 -0.738882 1.361627 18 1 0 -2.058708 0.157705 2.119334 19 1 0 -1.616566 -1.826904 1.791120 20 1 0 -1.896293 -1.349491 -0.773087 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3647227 1.1864825 1.0350780 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6476273684 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000285 -0.000045 -0.000017 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.404788252 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003279 0.000001072 -0.000003539 2 6 -0.000001615 -0.000000427 0.000000199 3 1 0.000000778 0.000000533 -0.000000852 4 1 -0.000000608 0.000000766 -0.000000163 5 1 0.000001030 -0.000000331 -0.000000409 6 6 -0.000004629 0.000002997 0.000000348 7 6 0.000004685 -0.000003126 0.000001845 8 6 -0.000002722 -0.000002236 -0.000001991 9 6 -0.000000912 0.000001509 0.000001830 10 6 0.000001419 -0.000001458 0.000000137 11 6 0.000000556 -0.000000967 -0.000000403 12 1 0.000000306 0.000000392 -0.000000646 13 1 0.000000263 -0.000000248 0.000000118 14 1 -0.000000264 -0.000001359 0.000000595 15 1 -0.000000350 -0.000000989 0.000001691 16 1 -0.000000382 0.000000262 0.000001335 17 5 -0.000000796 -0.000000761 0.000003834 18 1 -0.000000364 0.000001779 -0.000002158 19 1 -0.000000044 0.000002619 -0.000001319 20 1 0.000000369 -0.000000029 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004685 RMS 0.000001669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003743 RMS 0.000000921 Search for a local minimum. Step number 13 out of a maximum of 108 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 6 7 8 9 10 11 12 13 DE= 6.78D-09 DEPred=-1.26D-08 R=-5.37D-01 Trust test=-5.37D-01 RLast= 2.89D-03 DXMaxT set to 4.98D-01 ITU= -1 0 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00176 0.00269 0.00689 0.01577 0.01965 Eigenvalues --- 0.02164 0.02171 0.02199 0.02203 0.02210 Eigenvalues --- 0.02214 0.02225 0.02377 0.03562 0.04149 Eigenvalues --- 0.05240 0.05540 0.06348 0.10339 0.14845 Eigenvalues --- 0.15347 0.15733 0.15976 0.15999 0.16001 Eigenvalues --- 0.16008 0.16011 0.16030 0.16177 0.16781 Eigenvalues --- 0.21980 0.21995 0.23558 0.24769 0.25165 Eigenvalues --- 0.25327 0.26772 0.28463 0.30486 0.32268 Eigenvalues --- 0.34509 0.34585 0.34674 0.35379 0.35421 Eigenvalues --- 0.35526 0.35527 0.35583 0.42371 0.42439 Eigenvalues --- 0.45931 0.46553 0.46867 0.47131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.59988709D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92472 0.07143 0.00385 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89383 -0.00000 0.00000 0.00000 0.00000 2.89383 R2 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R3 2.95422 -0.00000 0.00000 -0.00000 0.00000 2.95422 R4 2.06446 0.00000 0.00000 -0.00000 0.00000 2.06447 R5 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R6 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R7 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 R8 2.64803 -0.00000 0.00000 -0.00001 -0.00001 2.64803 R9 2.65061 0.00000 -0.00000 0.00000 -0.00000 2.65061 R10 2.62834 0.00000 -0.00000 0.00001 0.00000 2.62834 R11 2.04544 0.00000 0.00000 0.00000 0.00000 2.04544 R12 2.62687 -0.00000 0.00000 -0.00000 -0.00000 2.62686 R13 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R14 2.63121 0.00000 -0.00000 0.00000 0.00000 2.63121 R15 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R16 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R17 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R18 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R19 2.25538 0.00000 -0.00000 0.00000 0.00000 2.25538 R20 2.25157 0.00000 0.00000 0.00000 0.00000 2.25157 A1 2.01182 -0.00000 -0.00001 -0.00002 -0.00003 2.01179 A2 2.05382 -0.00000 -0.00000 -0.00001 -0.00001 2.05381 A3 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A4 1.63245 0.00000 0.00002 0.00002 0.00004 1.63249 A5 1.86924 0.00000 0.00000 -0.00000 0.00000 1.86924 A6 1.95973 -0.00000 -0.00001 0.00001 0.00000 1.95974 A7 1.91947 -0.00000 0.00000 -0.00000 0.00000 1.91947 A8 1.95753 -0.00000 -0.00000 0.00000 -0.00000 1.95752 A9 1.94980 0.00000 0.00000 -0.00000 -0.00000 1.94980 A10 1.86509 0.00000 0.00000 0.00000 0.00000 1.86509 A11 1.88135 0.00000 -0.00000 0.00000 0.00000 1.88136 A12 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A13 2.12850 -0.00000 -0.00000 -0.00001 -0.00001 2.12849 A14 2.09449 0.00000 0.00000 0.00000 0.00001 2.09449 A15 2.05894 0.00000 0.00000 0.00000 0.00001 2.05895 A16 2.11008 -0.00000 -0.00000 -0.00000 -0.00000 2.11008 A17 2.09137 0.00000 -0.00000 0.00000 0.00000 2.09138 A18 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A19 2.09992 0.00000 -0.00000 0.00000 0.00000 2.09992 A20 2.08775 -0.00000 0.00000 -0.00001 -0.00000 2.08774 A21 2.09552 0.00000 -0.00000 0.00000 0.00000 2.09553 A22 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08608 A23 2.09874 0.00000 -0.00000 0.00000 0.00000 2.09874 A24 2.09836 -0.00000 -0.00000 -0.00000 -0.00000 2.09836 A25 2.09657 -0.00000 0.00000 0.00000 0.00000 2.09657 A26 2.09628 0.00000 -0.00000 0.00000 -0.00000 2.09627 A27 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A28 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A29 2.07889 0.00000 -0.00000 0.00000 0.00000 2.07889 A30 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A31 2.08724 0.00000 0.00000 0.00002 0.00002 2.08726 A32 2.10836 0.00000 -0.00000 0.00000 -0.00000 2.10836 A33 2.08460 -0.00000 0.00000 -0.00002 -0.00002 2.08458 D1 3.08299 -0.00000 0.00001 0.00005 0.00006 3.08305 D2 -1.12727 -0.00000 0.00001 0.00005 0.00006 -1.12721 D3 0.99462 -0.00000 0.00001 0.00005 0.00006 0.99468 D4 -1.29892 0.00000 0.00002 0.00006 0.00008 -1.29884 D5 0.77400 0.00000 0.00002 0.00006 0.00008 0.77409 D6 2.89590 0.00000 0.00002 0.00006 0.00008 2.89598 D7 0.97098 0.00000 0.00001 0.00007 0.00008 0.97106 D8 3.04390 0.00000 0.00001 0.00007 0.00008 3.04398 D9 -1.11739 0.00000 0.00001 0.00007 0.00008 -1.11731 D10 0.65455 0.00000 0.00006 -0.00001 0.00006 0.65461 D11 -2.54194 0.00000 0.00007 0.00000 0.00008 -2.54186 D12 -1.49111 0.00000 0.00006 -0.00000 0.00006 -1.49106 D13 1.59559 0.00000 0.00007 0.00000 0.00008 1.59566 D14 2.79170 -0.00000 0.00006 -0.00002 0.00004 2.79174 D15 -0.40479 -0.00000 0.00007 -0.00002 0.00006 -0.40473 D16 -0.54930 0.00000 0.00003 -0.00005 -0.00002 -0.54932 D17 2.67571 0.00000 0.00002 -0.00002 -0.00001 2.67570 D18 1.56285 -0.00000 0.00003 -0.00006 -0.00003 1.56282 D19 -1.49532 -0.00000 0.00002 -0.00004 -0.00002 -1.49534 D20 -2.79872 0.00000 0.00003 -0.00005 -0.00001 -2.79873 D21 0.42629 0.00000 0.00002 -0.00003 -0.00000 0.42629 D22 3.11844 0.00000 0.00001 -0.00000 0.00000 3.11844 D23 -0.03763 0.00000 0.00001 0.00000 0.00001 -0.03762 D24 0.03067 -0.00000 -0.00000 -0.00001 -0.00001 0.03065 D25 -3.12540 -0.00000 -0.00000 -0.00001 -0.00001 -3.12541 D26 -3.11954 -0.00000 -0.00001 -0.00001 -0.00001 -3.11955 D27 0.03596 -0.00000 -0.00001 -0.00000 -0.00001 0.03596 D28 -0.03068 0.00000 0.00000 0.00000 0.00001 -0.03068 D29 3.12482 0.00000 0.00000 0.00001 0.00001 3.12483 D30 -0.01393 0.00000 0.00000 0.00001 0.00001 -0.01391 D31 3.12897 -0.00000 0.00000 0.00000 0.00000 3.12897 D32 -3.14112 0.00000 0.00000 0.00001 0.00001 -3.14111 D33 0.00177 -0.00000 0.00000 -0.00000 0.00000 0.00177 D34 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D35 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D36 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D37 -0.00326 0.00000 -0.00000 0.00001 0.00000 -0.00326 D38 0.00386 -0.00000 -0.00000 -0.00001 -0.00001 0.00385 D39 -3.13944 -0.00000 0.00000 -0.00001 -0.00001 -3.13945 D40 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D41 0.00031 -0.00000 0.00000 -0.00001 -0.00000 0.00030 D42 0.01383 0.00000 -0.00000 0.00001 0.00000 0.01383 D43 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D44 -3.12607 0.00000 -0.00000 0.00001 0.00001 -3.12606 D45 0.00153 -0.00000 -0.00000 0.00000 0.00000 0.00153 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000240 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-3.335645D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5312 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5633 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0938 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4013 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4026 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0824 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3901 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0837 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3924 -DE/DX = 0.0 ! ! R15 R(9,14) 1.0834 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3879 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0843 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1935 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2685 -DE/DX = 0.0 ! ! A2 A(2,1,17) 117.6753 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.771 -DE/DX = 0.0 ! ! A4 A(6,1,17) 93.5326 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.0995 -DE/DX = 0.0 ! ! A6 A(17,1,20) 112.2843 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9777 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.158 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.7155 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.8618 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7937 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1187 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.9543 -DE/DX = 0.0 ! ! A14 A(1,6,11) 120.0052 -DE/DX = 0.0 ! ! A15 A(7,6,11) 117.9687 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.8989 -DE/DX = 0.0 ! ! A17 A(6,7,16) 119.827 -DE/DX = 0.0 ! ! A18 A(8,7,16) 119.269 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.3163 -DE/DX = 0.0 ! ! A20 A(7,8,15) 119.6191 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.0645 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.5239 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.249 -DE/DX = 0.0 ! ! A24 A(10,9,14) 120.2271 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.1247 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.1077 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.7675 -DE/DX = 0.0 ! ! A28 A(6,11,10) 121.1433 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.1115 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.7404 -DE/DX = 0.0 ! ! A31 A(1,17,18) 119.5901 -DE/DX = 0.0 ! ! A32 A(1,17,19) 120.8 -DE/DX = 0.0 ! ! A33 A(18,17,19) 119.4389 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.6423 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -64.588 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 56.9875 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -74.4226 -DE/DX = 0.0 ! ! D5 D(17,1,2,4) 44.3471 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) 165.9226 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 55.633 -DE/DX = 0.0 ! ! D8 D(20,1,2,4) 174.4027 -DE/DX = 0.0 ! ! D9 D(20,1,2,5) -64.0218 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 37.5027 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -145.6424 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -85.4345 -DE/DX = 0.0 ! ! D13 D(17,1,6,11) 91.4203 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 159.9525 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) -23.1927 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) -31.4727 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) 153.3068 -DE/DX = 0.0 ! ! D18 D(6,1,17,18) 89.5448 -DE/DX = 0.0 ! ! D19 D(6,1,17,19) -85.6757 -DE/DX = 0.0 ! ! D20 D(20,1,17,18) -160.3547 -DE/DX = 0.0 ! ! D21 D(20,1,17,19) 24.4248 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 178.6734 -DE/DX = 0.0 ! ! D23 D(1,6,7,16) -2.1558 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 1.7572 -DE/DX = 0.0 ! ! D25 D(11,6,7,16) -179.0721 -DE/DX = 0.0 ! ! D26 D(1,6,11,10) -178.7366 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 2.0605 -DE/DX = 0.0 ! ! D28 D(7,6,11,10) -1.7579 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) 179.0392 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.7978 -DE/DX = 0.0 ! ! D31 D(6,7,8,15) 179.2765 -DE/DX = 0.0 ! ! D32 D(16,7,8,9) -179.9732 -DE/DX = 0.0 ! ! D33 D(16,7,8,15) 0.1012 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) -0.2178 -DE/DX = 0.0 ! ! D35 D(7,8,9,14) 179.8879 -DE/DX = 0.0 ! ! D36 D(15,8,9,10) 179.7076 -DE/DX = 0.0 ! ! D37 D(15,8,9,14) -0.1868 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.221 -DE/DX = 0.0 ! ! D39 D(8,9,10,13) -179.8767 -DE/DX = 0.0 ! ! D40 D(14,9,10,11) -179.8846 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) 0.0177 -DE/DX = 0.0 ! ! D42 D(9,10,11,6) 0.7922 -DE/DX = 0.0 ! ! D43 D(9,10,11,12) 179.9901 -DE/DX = 0.0 ! ! D44 D(13,10,11,6) -179.1104 -DE/DX = 0.0 ! ! D45 D(13,10,11,12) 0.0876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025105 -0.228438 0.199259 2 6 0 0.075359 0.243368 1.655245 3 1 0 1.087533 0.128043 2.050307 4 1 0 -0.185268 1.298701 1.755298 5 1 0 -0.599906 -0.335612 2.291825 6 6 0 -1.360585 -0.194731 -0.451256 7 6 0 -2.278917 0.830311 -0.187555 8 6 0 -3.521630 0.853939 -0.811724 9 6 0 -3.867307 -0.135824 -1.724516 10 6 0 -2.958340 -1.150108 -2.013848 11 6 0 -1.718505 -1.173028 -1.390533 12 1 0 -1.015466 -1.965928 -1.620384 13 1 0 -3.217201 -1.925340 -2.725428 14 1 0 -4.836346 -0.117364 -2.208734 15 1 0 -4.220518 1.650110 -0.583585 16 1 0 -2.027566 1.609255 0.520721 17 5 0 0.663765 0.697419 -0.886480 18 1 0 0.651531 1.880940 -0.732996 19 1 0 1.086617 0.243148 -1.903564 20 1 0 0.386874 -1.257032 0.131417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531347 0.000000 3 H 2.163842 1.092643 0.000000 4 H 2.190358 1.091634 1.754279 0.000000 5 H 2.186540 1.093817 1.766566 1.769397 0.000000 6 C 1.531158 2.586739 3.515009 2.912145 2.850083 7 C 2.564974 3.046807 4.102949 2.894379 3.213375 8 C 3.843560 4.404210 5.473804 4.233051 4.425327 9 C 4.342851 5.206841 6.234529 5.265394 5.181392 10 C 3.827305 4.960580 5.875382 5.281387 4.976387 11 C 2.541626 3.808003 4.626663 4.284450 3.938564 12 H 2.722638 4.098858 4.720306 4.768884 4.258638 13 H 4.684636 5.893602 6.749426 6.297933 5.877949 14 H 5.426276 6.259818 7.300137 6.273063 6.184665 15 H 4.708195 5.044388 6.117964 4.677296 5.031889 16 H 2.773791 2.752288 3.773257 2.239349 2.992913 17 B 1.563306 2.648160 3.021338 2.839258 3.572903 18 H 2.389766 2.952509 3.318060 2.689022 3.953320 19 H 2.402304 3.699698 3.955546 4.014866 4.558575 20 H 1.092467 2.161086 2.468096 3.081576 2.547569 6 7 8 9 10 6 C 0.000000 7 C 1.401279 0.000000 8 C 2.428942 1.390856 0.000000 9 C 2.812172 2.412188 1.390077 0.000000 10 C 2.430485 2.778313 2.403873 1.392374 0.000000 11 C 1.402645 2.403037 2.773964 2.409292 1.387890 12 H 2.150141 3.386482 3.858295 3.390150 2.143627 13 H 3.407915 3.861967 3.388116 2.151006 1.083669 14 H 3.895591 3.394657 2.150244 1.083441 2.152080 15 H 3.405901 2.144464 1.083688 2.148498 3.388210 16 H 2.154988 1.082399 2.139658 3.386892 3.860631 17 B 2.254627 3.027463 4.188987 4.682650 4.219474 18 H 2.904548 3.160514 4.298395 5.046815 4.884567 19 H 2.879190 3.823122 4.775051 4.971623 4.279603 20 H 2.126406 3.400762 4.541158 4.774897 3.975430 11 12 13 14 15 11 C 0.000000 12 H 1.084336 0.000000 13 H 2.143364 2.463819 0.000000 14 H 3.391875 4.285146 2.481407 0.000000 15 H 3.857635 4.941967 4.286954 2.478773 0.000000 16 H 3.389619 4.288428 4.944298 4.280232 2.455646 17 B 3.070481 3.232932 5.032146 5.715195 4.985537 18 H 3.921242 4.285408 5.781404 6.023937 4.879802 19 H 3.183938 3.062508 4.888829 5.941767 5.646908 20 H 2.599232 2.353273 4.647316 5.835853 5.494612 16 17 18 19 20 16 H 0.000000 17 B 3.170950 0.000000 18 H 2.970384 1.193494 0.000000 19 H 4.176308 1.191481 2.059585 0.000000 20 H 3.767848 2.220960 3.265596 2.623229 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752602 -0.448744 -0.171845 2 6 0 -2.609404 0.690137 -0.732080 3 1 0 -3.656246 0.380830 -0.780254 4 1 0 -2.571271 1.581714 -0.103349 5 1 0 -2.297434 0.972328 -1.741772 6 6 0 -0.247172 -0.172881 -0.126874 7 6 0 0.265908 1.091406 0.192363 8 6 0 1.637994 1.310754 0.253571 9 6 0 2.526512 0.268972 0.013693 10 6 0 2.033332 -0.998589 -0.284245 11 6 0 0.664035 -1.216645 -0.345210 12 1 0 0.286774 -2.206243 -0.577921 13 1 0 2.717461 -1.818018 -0.470910 14 1 0 3.595134 0.441482 0.059877 15 1 0 2.012230 2.299695 0.490895 16 1 0 -0.410613 1.914851 0.381690 17 5 0 -1.843215 -0.738882 1.361627 18 1 0 -2.058708 0.157705 2.119334 19 1 0 -1.616566 -1.826904 1.791120 20 1 0 -1.896293 -1.349491 -0.773087 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3647227 1.1864825 1.0350780 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19735 -10.18172 -10.18163 -10.18122 -10.18080 Alpha occ. eigenvalues -- -10.18047 -10.16471 -10.16244 -6.73942 -0.87148 Alpha occ. eigenvalues -- -0.79664 -0.75733 -0.72996 -0.64898 -0.61565 Alpha occ. eigenvalues -- -0.58421 -0.52158 -0.49621 -0.47261 -0.46004 Alpha occ. eigenvalues -- -0.43740 -0.42862 -0.41522 -0.39565 -0.37950 Alpha occ. eigenvalues -- -0.37459 -0.35486 -0.34951 -0.32155 -0.31255 Alpha occ. eigenvalues -- -0.26450 -0.25203 Alpha virt. eigenvalues -- -0.05726 -0.02115 -0.00304 0.00037 0.01545 Alpha virt. eigenvalues -- 0.01591 0.03065 0.03665 0.03893 0.04862 Alpha virt. eigenvalues -- 0.05507 0.06334 0.06682 0.06744 0.07346 Alpha virt. eigenvalues -- 0.08998 0.09602 0.09861 0.10075 0.10698 Alpha virt. eigenvalues -- 0.11233 0.12518 0.12975 0.13484 0.14700 Alpha virt. eigenvalues -- 0.15105 0.15428 0.15712 0.16133 0.17136 Alpha virt. eigenvalues -- 0.17397 0.18059 0.18896 0.19455 0.19803 Alpha virt. eigenvalues -- 0.20333 0.20477 0.20901 0.21562 0.21731 Alpha virt. eigenvalues -- 0.22148 0.22552 0.22976 0.23806 0.24291 Alpha virt. eigenvalues -- 0.24769 0.25309 0.25935 0.26426 0.26646 Alpha virt. eigenvalues -- 0.28224 0.29887 0.30022 0.31417 0.32549 Alpha virt. eigenvalues -- 0.33096 0.34188 0.34786 0.39561 0.41610 Alpha virt. eigenvalues -- 0.42749 0.43188 0.45016 0.45454 0.47539 Alpha virt. eigenvalues -- 0.48839 0.50127 0.50912 0.51216 0.51602 Alpha virt. eigenvalues -- 0.51700 0.52766 0.53431 0.54323 0.55273 Alpha virt. eigenvalues -- 0.55763 0.56286 0.58246 0.59344 0.59656 Alpha virt. eigenvalues -- 0.61904 0.62551 0.63050 0.63667 0.63850 Alpha virt. eigenvalues -- 0.64003 0.64729 0.65567 0.67118 0.67926 Alpha virt. eigenvalues -- 0.69388 0.69812 0.70610 0.72337 0.73011 Alpha virt. eigenvalues -- 0.73530 0.74704 0.76328 0.76971 0.78004 Alpha virt. eigenvalues -- 0.78667 0.78938 0.80139 0.81331 0.83184 Alpha virt. eigenvalues -- 0.83585 0.84696 0.85583 0.86310 0.87605 Alpha virt. eigenvalues -- 0.88485 0.90799 0.91194 0.95774 0.96940 Alpha virt. eigenvalues -- 1.00981 1.02429 1.05581 1.06796 1.09450 Alpha virt. eigenvalues -- 1.11084 1.13224 1.14337 1.16304 1.17910 Alpha virt. eigenvalues -- 1.21088 1.22667 1.22834 1.25376 1.26334 Alpha virt. eigenvalues -- 1.28386 1.31526 1.32590 1.32937 1.33940 Alpha virt. eigenvalues -- 1.34254 1.36004 1.37488 1.39314 1.42308 Alpha virt. eigenvalues -- 1.44186 1.47175 1.48722 1.50218 1.52315 Alpha virt. eigenvalues -- 1.55796 1.56347 1.59281 1.61765 1.64249 Alpha virt. eigenvalues -- 1.65900 1.67270 1.70798 1.75871 1.77300 Alpha virt. eigenvalues -- 1.79218 1.80378 1.83676 1.87953 1.90414 Alpha virt. eigenvalues -- 1.91653 1.93136 1.94696 1.98343 1.99622 Alpha virt. eigenvalues -- 2.02120 2.04083 2.08600 2.13128 2.15583 Alpha virt. eigenvalues -- 2.17330 2.20599 2.23396 2.23559 2.27018 Alpha virt. eigenvalues -- 2.30305 2.30975 2.33357 2.34152 2.37449 Alpha virt. eigenvalues -- 2.37940 2.41156 2.46167 2.48785 2.52117 Alpha virt. eigenvalues -- 2.55374 2.60107 2.65892 2.66558 2.66666 Alpha virt. eigenvalues -- 2.69126 2.70877 2.73647 2.75037 2.76106 Alpha virt. eigenvalues -- 2.76775 2.79294 2.81526 2.83995 2.84287 Alpha virt. eigenvalues -- 2.85618 2.89178 2.89643 2.93391 2.96332 Alpha virt. eigenvalues -- 2.97952 3.05295 3.07218 3.09043 3.11388 Alpha virt. eigenvalues -- 3.13145 3.14969 3.17219 3.17853 3.18876 Alpha virt. eigenvalues -- 3.23694 3.25976 3.28104 3.29019 3.30565 Alpha virt. eigenvalues -- 3.31512 3.34367 3.34729 3.38677 3.41947 Alpha virt. eigenvalues -- 3.42894 3.45234 3.47617 3.48604 3.49347 Alpha virt. eigenvalues -- 3.52818 3.54427 3.55590 3.55929 3.57877 Alpha virt. eigenvalues -- 3.61599 3.61616 3.63638 3.67391 3.67707 Alpha virt. eigenvalues -- 3.68763 3.72690 3.74351 3.75386 3.76380 Alpha virt. eigenvalues -- 3.77851 3.80689 3.83235 3.86149 3.87998 Alpha virt. eigenvalues -- 3.91136 3.93742 3.94864 3.97631 3.98583 Alpha virt. eigenvalues -- 4.07205 4.12060 4.18462 4.23320 4.25417 Alpha virt. eigenvalues -- 4.31521 4.47935 4.54755 4.58723 4.66280 Alpha virt. eigenvalues -- 4.82170 4.89491 5.29098 14.73298 23.65728 Alpha virt. eigenvalues -- 23.90782 24.00572 24.01203 24.06147 24.09391 Alpha virt. eigenvalues -- 24.11408 24.17140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.221417 -0.169446 -0.055878 -0.024437 -0.087618 -0.441692 2 C -0.169446 5.426307 0.404253 0.404760 0.456190 0.096571 3 H -0.055878 0.404253 0.569474 -0.029508 -0.029752 0.035037 4 H -0.024437 0.404760 -0.029508 0.576826 -0.034887 -0.029148 5 H -0.087618 0.456190 -0.029752 -0.034887 0.569559 0.007819 6 C -0.441692 0.096571 0.035037 -0.029148 0.007819 6.242673 7 C 0.008788 0.144479 -0.006764 -0.019566 0.025202 -0.079529 8 C -0.071788 0.010540 -0.000355 0.017973 -0.000796 0.184867 9 C -0.009115 0.014878 0.000018 -0.001747 0.000643 -0.438935 10 C -0.023846 -0.037186 0.000484 0.002062 -0.003611 0.065525 11 C 0.051481 -0.080784 0.005731 0.002770 -0.024935 -0.102698 12 H -0.021257 0.000609 -0.000051 0.000060 0.000111 -0.036794 13 H 0.003180 0.000052 -0.000001 -0.000001 0.000001 0.011035 14 H 0.001198 -0.000027 0.000000 0.000000 -0.000001 -0.004469 15 H -0.001683 0.000534 -0.000002 0.000033 0.000014 0.037875 16 H 0.016029 -0.005385 -0.000202 0.001207 0.000286 -0.069092 17 B 0.265716 -0.026434 -0.010592 0.003537 0.007718 -0.148190 18 H -0.094611 0.018699 0.000408 0.002731 0.000055 -0.045396 19 H -0.024363 -0.003296 0.000154 0.000013 -0.000273 -0.123507 20 H 0.406464 -0.057797 -0.006709 0.009243 -0.005698 -0.058527 7 8 9 10 11 12 1 C 0.008788 -0.071788 -0.009115 -0.023846 0.051481 -0.021257 2 C 0.144479 0.010540 0.014878 -0.037186 -0.080784 0.000609 3 H -0.006764 -0.000355 0.000018 0.000484 0.005731 -0.000051 4 H -0.019566 0.017973 -0.001747 0.002062 0.002770 0.000060 5 H 0.025202 -0.000796 0.000643 -0.003611 -0.024935 0.000111 6 C -0.079529 0.184867 -0.438935 0.065525 -0.102698 -0.036794 7 C 6.812258 0.010259 0.313647 -0.482359 -0.499684 0.009069 8 C 0.010259 5.479519 0.277831 0.249400 -0.396778 -0.002772 9 C 0.313647 0.277831 5.159664 0.315950 0.134995 0.022083 10 C -0.482359 0.249400 0.315950 5.431904 0.222721 -0.040766 11 C -0.499684 -0.396778 0.134995 0.222721 6.383707 0.405613 12 H 0.009069 -0.002772 0.022083 -0.040766 0.405613 0.580191 13 H -0.013630 0.026268 -0.063779 0.423678 -0.050559 -0.006397 14 H 0.028204 -0.075023 0.432258 -0.076124 0.030833 -0.000427 15 H -0.075539 0.432263 -0.076666 0.027112 -0.008350 0.000103 16 H 0.395665 -0.043600 0.022419 -0.007350 0.028335 -0.000408 17 B 0.033342 0.042762 0.004960 0.015395 0.040791 -0.002261 18 H 0.081712 0.019839 0.001670 -0.010383 -0.043612 0.000017 19 H -0.047115 -0.009577 0.003468 0.020074 0.125503 -0.000322 20 H 0.003078 0.005956 -0.002433 0.014288 -0.008951 0.005773 13 14 15 16 17 18 1 C 0.003180 0.001198 -0.001683 0.016029 0.265716 -0.094611 2 C 0.000052 -0.000027 0.000534 -0.005385 -0.026434 0.018699 3 H -0.000001 0.000000 -0.000002 -0.000202 -0.010592 0.000408 4 H -0.000001 0.000000 0.000033 0.001207 0.003537 0.002731 5 H 0.000001 -0.000001 0.000014 0.000286 0.007718 0.000055 6 C 0.011035 -0.004469 0.037875 -0.069092 -0.148190 -0.045396 7 C -0.013630 0.028204 -0.075539 0.395665 0.033342 0.081712 8 C 0.026268 -0.075023 0.432263 -0.043600 0.042762 0.019839 9 C -0.063779 0.432258 -0.076666 0.022419 0.004960 0.001670 10 C 0.423678 -0.076124 0.027112 -0.007350 0.015395 -0.010383 11 C -0.050559 0.030833 -0.008350 0.028335 0.040791 -0.043612 12 H -0.006397 -0.000427 0.000103 -0.000408 -0.002261 0.000017 13 H 0.590808 -0.005620 -0.000425 0.000105 -0.000235 -0.000001 14 H -0.005620 0.590470 -0.005687 -0.000452 -0.000460 0.000001 15 H -0.000425 -0.005687 0.591260 -0.006085 -0.000069 0.000015 16 H 0.000105 -0.000452 -0.006085 0.584072 -0.001331 -0.000937 17 B -0.000235 -0.000460 -0.000069 -0.001331 3.825447 0.459726 18 H -0.000001 0.000001 0.000015 -0.000937 0.459726 0.657285 19 H 0.000003 -0.000000 0.000000 -0.000009 0.452560 -0.018873 20 H -0.000079 -0.000004 0.000029 -0.000209 -0.025058 0.003755 19 20 1 C -0.024363 0.406464 2 C -0.003296 -0.057797 3 H 0.000154 -0.006709 4 H 0.000013 0.009243 5 H -0.000273 -0.005698 6 C -0.123507 -0.058527 7 C -0.047115 0.003078 8 C -0.009577 0.005956 9 C 0.003468 -0.002433 10 C 0.020074 0.014288 11 C 0.125503 -0.008951 12 H -0.000322 0.005773 13 H 0.000003 -0.000079 14 H -0.000000 -0.000004 15 H 0.000000 0.000029 16 H -0.000009 -0.000209 17 B 0.452560 -0.025058 18 H -0.018873 0.003755 19 H 0.653847 -0.003130 20 H -0.003130 0.635993 Mulliken charges: 1 1 C 0.051461 2 C -0.597518 3 H 0.124254 4 H 0.118077 5 H 0.119972 6 C 0.896573 7 C -0.641520 8 C -0.156789 9 C -0.111810 10 C -0.106967 11 C -0.216130 12 H 0.087827 13 H 0.085595 14 H 0.085330 15 H 0.085266 16 H 0.086943 17 B 0.062676 18 H -0.032098 19 H -0.025157 20 H 0.084014 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135475 2 C -0.235214 6 C 0.896573 7 C -0.554576 8 C -0.071523 9 C -0.026481 10 C -0.021373 11 C -0.128303 17 B 0.005421 Electronic spatial extent (au): = 1239.8243 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4799 Y= 0.1705 Z= -0.7883 Tot= 0.9385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8945 YY= -53.2517 ZZ= -61.3676 XY= 0.0771 XZ= 1.4716 YZ= 2.5382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6101 YY= 2.2529 ZZ= -5.8630 XY= 0.0771 XZ= 1.4716 YZ= 2.5382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2563 YYY= 5.7983 ZZZ= -13.0404 XYY= 7.9654 XXY= -0.7765 XXZ= -4.0929 XZZ= 1.8035 YZZ= 2.0744 YYZ= -4.1813 XYZ= 0.9967 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.9683 YYYY= -378.7617 ZZZZ= -248.8100 XXXY= 4.6820 XXXZ= 13.3333 YYYX= -8.2131 YYYZ= 22.6863 ZZZX= 24.6858 ZZZY= 7.2468 XXYY= -256.2500 XXZZ= -256.6207 YYZZ= -111.6841 XXYZ= 9.3576 YYXZ= 6.8819 ZZXY= -3.3180 N-N= 4.006476273684D+02 E-N=-1.580028026340D+03 KE= 3.348199158482D+02 B after Tr= -0.051995 0.062096 -0.048425 Rot= 0.999803 0.019719 -0.001940 0.001437 Ang= 2.28 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,6,B10,7,A9,8,D8,0 H,11,B11,6,A10,7,D9,0 H,10,B12,11,A11,6,D10,0 H,9,B13,8,A12,7,D11,0 H,8,B14,9,A13,10,D12,0 H,7,B15,8,A14,9,D13,0 B,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.53134682 B2=1.09264316 B3=1.09163447 B4=1.09381656 B5=1.53115752 B6=1.40127933 B7=1.39085557 B8=1.39007719 B9=1.39237411 B10=1.4026446 B11=1.08433634 B12=1.08366931 B13=1.08344134 B14=1.08368816 B15=1.08239861 B16=1.56330578 B17=1.19349372 B18=1.19148056 B19=1.09246746 A1=109.97765135 A2=112.15796258 A3=111.71545099 A4=115.26851146 A5=121.95431604 A6=120.89889895 A7=120.31633439 A8=119.52389206 A9=117.96866186 A10=119.11154434 A11=119.7674839 A12=120.24896378 A13=120.06453706 A14=119.26902628 A15=117.67528726 A16=119.5900922 A17=120.80000391 A18=109.77096537 D1=118.76969463 D2=-119.65481992 D3=176.64234465 D4=37.5027269 D5=178.67341534 D6=-0.79784721 D7=-0.21775945 D8=1.75715048 D9=179.03917303 D10=-179.11038082 D11=179.88786922 D12=179.70755138 D13=-179.97316751 D14=-74.42256265 D15=-31.47270885 D16=153.30681686 D17=55.63298572 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\13-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H11B (S)-1-phenylethylbora ne\\0,1\C,0.0251050126,-0.2284376365,0.1992585415\C,0.0753593419,0.243 3681376,1.6552451115\H,1.087532899,0.1280433572,2.0503070701\H,-0.1852 684208,1.2987014905,1.7552975706\H,-0.5999060114,-0.3356118929,2.29182 46375\C,-1.3605852638,-0.1947311003,-0.4512563915\C,-2.2789171996,0.83 03112795,-0.1875551843\C,-3.5216296338,0.8539391699,-0.8117240197\C,-3 .8673067877,-0.1358243972,-1.7245164251\C,-2.9583398124,-1.1501083468, -2.0138480219\C,-1.7185046451,-1.1730282165,-1.3905328838\H,-1.0154655 017,-1.9659277094,-1.6203842756\H,-3.2172005382,-1.9253403034,-2.72542 77442\H,-4.8363463543,-0.1173643283,-2.2087340192\H,-4.2205180903,1.65 01098584,-0.5835854892\H,-2.0275664941,1.6092554508,0.5207212808\B,0.6 637647898,0.6974191717,-0.8864798336\H,0.651530903,1.8809395036,-0.732 9962312\H,1.0866168269,0.2431482386,-1.903563905\H,0.3868736465,-1.257 0318848,0.1314169421\\Version=ES64L-G16RevC.01\State=1-A\HF=-336.40478 83\RMSD=2.590e-09\RMSF=1.669e-06\Dipole=-0.2771505,-0.2026141,0.135931 4\Quadrupole=0.9653483,0.1699288,-1.1352771,-2.1217869,2.7623275,2.451 42\PG=C01 [X(C8H11B1)]\\@ The archive entry for this job was punched. MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 1 hours 38 minutes 20.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 14.7 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 13 08:20:28 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-1704971/272998/Gau-22019.chk" ------------------------------ C8H11B (S)-1-phenylethylborane ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0251050126,-0.2284376365,0.1992585415 C,0,0.0753593419,0.2433681376,1.6552451115 H,0,1.087532899,0.1280433572,2.0503070701 H,0,-0.1852684208,1.2987014905,1.7552975706 H,0,-0.5999060114,-0.3356118929,2.2918246375 C,0,-1.3605852638,-0.1947311003,-0.4512563915 C,0,-2.2789171996,0.8303112795,-0.1875551843 C,0,-3.5216296338,0.8539391699,-0.8117240197 C,0,-3.8673067877,-0.1358243972,-1.7245164251 C,0,-2.9583398124,-1.1501083468,-2.0138480219 C,0,-1.7185046451,-1.1730282165,-1.3905328838 H,0,-1.0154655017,-1.9659277094,-1.6203842756 H,0,-3.2172005382,-1.9253403034,-2.7254277442 H,0,-4.8363463543,-0.1173643283,-2.2087340192 H,0,-4.2205180903,1.6501098584,-0.5835854892 H,0,-2.0275664941,1.6092554508,0.5207212808 B,0,0.6637647898,0.6974191717,-0.8864798336 H,0,0.651530903,1.8809395036,-0.7329962312 H,0,1.0866168269,0.2431482386,-1.903563905 H,0,0.3868736465,-1.2570318848,0.1314169421 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5312 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5633 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0925 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0916 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4013 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.4026 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.3909 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.0824 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3901 calculate D2E/DX2 analytically ! ! R13 R(8,15) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3924 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3879 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0843 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1935 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1915 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.2685 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 117.6753 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.771 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 93.5326 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 107.0995 calculate D2E/DX2 analytically ! ! A6 A(17,1,20) 112.2843 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9777 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.158 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.7155 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 106.8618 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.7937 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.1187 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.9543 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 120.0052 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 117.9687 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 120.8989 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 119.827 calculate D2E/DX2 analytically ! ! A18 A(8,7,16) 119.269 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.3163 calculate D2E/DX2 analytically ! ! A20 A(7,8,15) 119.6191 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 120.0645 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 119.5239 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 120.249 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 120.2271 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.1247 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 120.1077 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.7675 calculate D2E/DX2 analytically ! ! A28 A(6,11,10) 121.1433 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 119.1115 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 119.7404 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 119.5901 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 120.8 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 119.4389 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 176.6423 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -64.588 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 56.9875 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -74.4226 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,4) 44.3471 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,5) 165.9226 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 55.633 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,4) 174.4027 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,5) -64.0218 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 37.5027 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) -145.6424 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) -85.4345 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,11) 91.4203 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 159.9525 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,11) -23.1927 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,18) -31.4727 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,19) 153.3068 calculate D2E/DX2 analytically ! ! D18 D(6,1,17,18) 89.5448 calculate D2E/DX2 analytically ! ! D19 D(6,1,17,19) -85.6757 calculate D2E/DX2 analytically ! ! D20 D(20,1,17,18) -160.3547 calculate D2E/DX2 analytically ! ! D21 D(20,1,17,19) 24.4248 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,8) 178.6734 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,16) -2.1558 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 1.7572 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,16) -179.0721 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,10) -178.7366 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,12) 2.0605 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,10) -1.7579 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,12) 179.0392 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) -0.7978 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,15) 179.2765 calculate D2E/DX2 analytically ! ! D32 D(16,7,8,9) -179.9732 calculate D2E/DX2 analytically ! ! D33 D(16,7,8,15) 0.1012 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,10) -0.2178 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,14) 179.8879 calculate D2E/DX2 analytically ! ! D36 D(15,8,9,10) 179.7076 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,14) -0.1868 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,11) 0.221 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,13) -179.8767 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,11) -179.8846 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,13) 0.0177 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,6) 0.7922 calculate D2E/DX2 analytically ! ! D43 D(9,10,11,12) 179.9901 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,6) -179.1104 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,12) 0.0876 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 0.025105 -0.228438 0.199259 2 6 0 0.075359 0.243368 1.655245 3 1 0 1.087533 0.128043 2.050307 4 1 0 -0.185268 1.298701 1.755298 5 1 0 -0.599906 -0.335612 2.291825 6 6 0 -1.360585 -0.194731 -0.451256 7 6 0 -2.278917 0.830311 -0.187555 8 6 0 -3.521630 0.853939 -0.811724 9 6 0 -3.867307 -0.135824 -1.724516 10 6 0 -2.958340 -1.150108 -2.013848 11 6 0 -1.718505 -1.173028 -1.390533 12 1 0 -1.015466 -1.965928 -1.620384 13 1 0 -3.217201 -1.925340 -2.725428 14 1 0 -4.836346 -0.117364 -2.208734 15 1 0 -4.220518 1.650110 -0.583585 16 1 0 -2.027566 1.609255 0.520721 17 5 0 0.663765 0.697419 -0.886480 18 1 0 0.651531 1.880940 -0.732996 19 1 0 1.086617 0.243148 -1.903564 20 1 0 0.386874 -1.257032 0.131417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531347 0.000000 3 H 2.163842 1.092643 0.000000 4 H 2.190358 1.091634 1.754279 0.000000 5 H 2.186540 1.093817 1.766566 1.769397 0.000000 6 C 1.531158 2.586739 3.515009 2.912145 2.850083 7 C 2.564974 3.046807 4.102949 2.894379 3.213375 8 C 3.843560 4.404210 5.473804 4.233051 4.425327 9 C 4.342851 5.206841 6.234529 5.265394 5.181392 10 C 3.827305 4.960580 5.875382 5.281387 4.976387 11 C 2.541626 3.808003 4.626663 4.284450 3.938564 12 H 2.722638 4.098858 4.720306 4.768884 4.258638 13 H 4.684636 5.893602 6.749426 6.297933 5.877949 14 H 5.426276 6.259818 7.300137 6.273063 6.184665 15 H 4.708195 5.044388 6.117964 4.677296 5.031889 16 H 2.773791 2.752288 3.773257 2.239349 2.992913 17 B 1.563306 2.648160 3.021338 2.839258 3.572903 18 H 2.389766 2.952509 3.318060 2.689022 3.953320 19 H 2.402304 3.699698 3.955546 4.014866 4.558575 20 H 1.092467 2.161086 2.468096 3.081576 2.547569 6 7 8 9 10 6 C 0.000000 7 C 1.401279 0.000000 8 C 2.428942 1.390856 0.000000 9 C 2.812172 2.412188 1.390077 0.000000 10 C 2.430485 2.778313 2.403873 1.392374 0.000000 11 C 1.402645 2.403037 2.773964 2.409292 1.387890 12 H 2.150141 3.386482 3.858295 3.390150 2.143627 13 H 3.407915 3.861967 3.388116 2.151006 1.083669 14 H 3.895591 3.394657 2.150244 1.083441 2.152080 15 H 3.405901 2.144464 1.083688 2.148498 3.388210 16 H 2.154988 1.082399 2.139658 3.386892 3.860631 17 B 2.254627 3.027463 4.188987 4.682650 4.219474 18 H 2.904548 3.160514 4.298395 5.046815 4.884567 19 H 2.879190 3.823122 4.775051 4.971623 4.279603 20 H 2.126406 3.400762 4.541158 4.774897 3.975430 11 12 13 14 15 11 C 0.000000 12 H 1.084336 0.000000 13 H 2.143364 2.463819 0.000000 14 H 3.391875 4.285146 2.481407 0.000000 15 H 3.857635 4.941967 4.286954 2.478773 0.000000 16 H 3.389619 4.288428 4.944298 4.280232 2.455646 17 B 3.070481 3.232932 5.032146 5.715195 4.985537 18 H 3.921242 4.285408 5.781404 6.023937 4.879802 19 H 3.183938 3.062508 4.888829 5.941767 5.646908 20 H 2.599232 2.353273 4.647316 5.835853 5.494612 16 17 18 19 20 16 H 0.000000 17 B 3.170950 0.000000 18 H 2.970384 1.193494 0.000000 19 H 4.176308 1.191481 2.059585 0.000000 20 H 3.767848 2.220960 3.265596 2.623229 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752602 -0.448744 -0.171845 2 6 0 -2.609404 0.690137 -0.732080 3 1 0 -3.656246 0.380830 -0.780254 4 1 0 -2.571271 1.581714 -0.103349 5 1 0 -2.297434 0.972328 -1.741772 6 6 0 -0.247172 -0.172881 -0.126874 7 6 0 0.265908 1.091406 0.192363 8 6 0 1.637994 1.310754 0.253571 9 6 0 2.526512 0.268972 0.013693 10 6 0 2.033332 -0.998589 -0.284245 11 6 0 0.664035 -1.216645 -0.345210 12 1 0 0.286774 -2.206243 -0.577921 13 1 0 2.717461 -1.818018 -0.470910 14 1 0 3.595134 0.441482 0.059877 15 1 0 2.012230 2.299695 0.490895 16 1 0 -0.410613 1.914851 0.381690 17 5 0 -1.843215 -0.738882 1.361627 18 1 0 -2.058708 0.157705 2.119334 19 1 0 -1.616566 -1.826904 1.791120 20 1 0 -1.896293 -1.349491 -0.773087 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3647227 1.1864825 1.0350780 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6476273684 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272998/Gau-22019.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.404788252 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16372061D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165441400. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.65D+02 8.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D+01 1.19D+00. 60 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.09D-01 8.08D-02. 60 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 9.85D-04 4.00D-03. 60 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-06 1.25D-04. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 2.55D-09 4.91D-06. 8 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 2.92D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 1.41D-14 1.59D-09 XBig12= 3.81D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 63 vectors. Isotropic polarizability for W= 0.000000 109.81 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19735 -10.18172 -10.18163 -10.18122 -10.18080 Alpha occ. eigenvalues -- -10.18047 -10.16471 -10.16244 -6.73942 -0.87148 Alpha occ. eigenvalues -- -0.79664 -0.75733 -0.72996 -0.64898 -0.61565 Alpha occ. eigenvalues -- -0.58421 -0.52158 -0.49621 -0.47261 -0.46004 Alpha occ. eigenvalues -- -0.43740 -0.42862 -0.41522 -0.39565 -0.37950 Alpha occ. eigenvalues -- -0.37459 -0.35486 -0.34951 -0.32155 -0.31255 Alpha occ. eigenvalues -- -0.26450 -0.25203 Alpha virt. eigenvalues -- -0.05726 -0.02115 -0.00304 0.00037 0.01545 Alpha virt. eigenvalues -- 0.01591 0.03065 0.03665 0.03893 0.04862 Alpha virt. eigenvalues -- 0.05507 0.06334 0.06682 0.06744 0.07346 Alpha virt. eigenvalues -- 0.08998 0.09602 0.09861 0.10075 0.10698 Alpha virt. eigenvalues -- 0.11233 0.12518 0.12975 0.13484 0.14700 Alpha virt. eigenvalues -- 0.15105 0.15428 0.15712 0.16133 0.17136 Alpha virt. eigenvalues -- 0.17397 0.18059 0.18896 0.19455 0.19803 Alpha virt. eigenvalues -- 0.20333 0.20477 0.20901 0.21562 0.21731 Alpha virt. eigenvalues -- 0.22148 0.22552 0.22976 0.23806 0.24291 Alpha virt. eigenvalues -- 0.24769 0.25309 0.25935 0.26426 0.26646 Alpha virt. eigenvalues -- 0.28224 0.29887 0.30022 0.31417 0.32549 Alpha virt. eigenvalues -- 0.33096 0.34188 0.34786 0.39561 0.41610 Alpha virt. eigenvalues -- 0.42749 0.43188 0.45016 0.45454 0.47539 Alpha virt. eigenvalues -- 0.48839 0.50127 0.50912 0.51216 0.51602 Alpha virt. eigenvalues -- 0.51700 0.52766 0.53431 0.54323 0.55273 Alpha virt. eigenvalues -- 0.55763 0.56286 0.58246 0.59344 0.59656 Alpha virt. eigenvalues -- 0.61904 0.62551 0.63050 0.63667 0.63850 Alpha virt. eigenvalues -- 0.64003 0.64729 0.65567 0.67118 0.67926 Alpha virt. eigenvalues -- 0.69388 0.69812 0.70610 0.72337 0.73011 Alpha virt. eigenvalues -- 0.73530 0.74704 0.76328 0.76971 0.78004 Alpha virt. eigenvalues -- 0.78667 0.78938 0.80139 0.81331 0.83184 Alpha virt. eigenvalues -- 0.83585 0.84696 0.85583 0.86310 0.87605 Alpha virt. eigenvalues -- 0.88485 0.90799 0.91194 0.95774 0.96940 Alpha virt. eigenvalues -- 1.00981 1.02429 1.05581 1.06796 1.09450 Alpha virt. eigenvalues -- 1.11084 1.13224 1.14337 1.16304 1.17910 Alpha virt. eigenvalues -- 1.21088 1.22667 1.22834 1.25376 1.26334 Alpha virt. eigenvalues -- 1.28386 1.31526 1.32590 1.32937 1.33940 Alpha virt. eigenvalues -- 1.34254 1.36004 1.37488 1.39314 1.42308 Alpha virt. eigenvalues -- 1.44186 1.47175 1.48722 1.50218 1.52315 Alpha virt. eigenvalues -- 1.55796 1.56347 1.59281 1.61765 1.64249 Alpha virt. eigenvalues -- 1.65900 1.67270 1.70798 1.75871 1.77300 Alpha virt. eigenvalues -- 1.79218 1.80378 1.83676 1.87953 1.90414 Alpha virt. eigenvalues -- 1.91653 1.93136 1.94696 1.98343 1.99622 Alpha virt. eigenvalues -- 2.02120 2.04083 2.08600 2.13128 2.15583 Alpha virt. eigenvalues -- 2.17330 2.20599 2.23396 2.23559 2.27018 Alpha virt. eigenvalues -- 2.30305 2.30975 2.33357 2.34152 2.37449 Alpha virt. eigenvalues -- 2.37940 2.41156 2.46167 2.48785 2.52117 Alpha virt. eigenvalues -- 2.55374 2.60107 2.65892 2.66558 2.66666 Alpha virt. eigenvalues -- 2.69126 2.70877 2.73647 2.75037 2.76106 Alpha virt. eigenvalues -- 2.76775 2.79294 2.81526 2.83995 2.84287 Alpha virt. eigenvalues -- 2.85618 2.89178 2.89643 2.93391 2.96332 Alpha virt. eigenvalues -- 2.97952 3.05295 3.07218 3.09043 3.11388 Alpha virt. eigenvalues -- 3.13145 3.14969 3.17219 3.17853 3.18876 Alpha virt. eigenvalues -- 3.23694 3.25976 3.28104 3.29019 3.30565 Alpha virt. eigenvalues -- 3.31512 3.34367 3.34729 3.38677 3.41947 Alpha virt. eigenvalues -- 3.42894 3.45234 3.47617 3.48604 3.49347 Alpha virt. eigenvalues -- 3.52818 3.54427 3.55590 3.55929 3.57877 Alpha virt. eigenvalues -- 3.61599 3.61616 3.63638 3.67391 3.67707 Alpha virt. eigenvalues -- 3.68763 3.72690 3.74351 3.75386 3.76380 Alpha virt. eigenvalues -- 3.77851 3.80689 3.83235 3.86149 3.87998 Alpha virt. eigenvalues -- 3.91136 3.93742 3.94864 3.97631 3.98583 Alpha virt. eigenvalues -- 4.07205 4.12060 4.18462 4.23320 4.25417 Alpha virt. eigenvalues -- 4.31521 4.47935 4.54755 4.58723 4.66280 Alpha virt. eigenvalues -- 4.82170 4.89491 5.29098 14.73298 23.65728 Alpha virt. eigenvalues -- 23.90782 24.00572 24.01203 24.06147 24.09391 Alpha virt. eigenvalues -- 24.11408 24.17140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.221417 -0.169446 -0.055877 -0.024437 -0.087618 -0.441692 2 C -0.169446 5.426307 0.404253 0.404760 0.456190 0.096571 3 H -0.055877 0.404253 0.569474 -0.029508 -0.029752 0.035037 4 H -0.024437 0.404760 -0.029508 0.576826 -0.034887 -0.029148 5 H -0.087618 0.456190 -0.029752 -0.034887 0.569559 0.007819 6 C -0.441692 0.096571 0.035037 -0.029148 0.007819 6.242673 7 C 0.008788 0.144479 -0.006764 -0.019566 0.025202 -0.079529 8 C -0.071788 0.010540 -0.000355 0.017973 -0.000796 0.184867 9 C -0.009115 0.014878 0.000018 -0.001747 0.000643 -0.438935 10 C -0.023846 -0.037186 0.000484 0.002062 -0.003611 0.065525 11 C 0.051481 -0.080784 0.005731 0.002770 -0.024935 -0.102698 12 H -0.021257 0.000609 -0.000051 0.000060 0.000111 -0.036794 13 H 0.003180 0.000052 -0.000001 -0.000001 0.000001 0.011035 14 H 0.001198 -0.000027 0.000000 0.000000 -0.000001 -0.004469 15 H -0.001683 0.000534 -0.000002 0.000033 0.000014 0.037875 16 H 0.016029 -0.005385 -0.000202 0.001207 0.000286 -0.069092 17 B 0.265716 -0.026434 -0.010592 0.003537 0.007718 -0.148189 18 H -0.094611 0.018698 0.000408 0.002731 0.000055 -0.045396 19 H -0.024363 -0.003296 0.000154 0.000013 -0.000273 -0.123507 20 H 0.406464 -0.057797 -0.006709 0.009243 -0.005698 -0.058527 7 8 9 10 11 12 1 C 0.008788 -0.071788 -0.009115 -0.023846 0.051481 -0.021257 2 C 0.144479 0.010540 0.014878 -0.037186 -0.080784 0.000609 3 H -0.006764 -0.000355 0.000018 0.000484 0.005731 -0.000051 4 H -0.019566 0.017973 -0.001747 0.002062 0.002770 0.000060 5 H 0.025202 -0.000796 0.000643 -0.003611 -0.024935 0.000111 6 C -0.079529 0.184867 -0.438935 0.065525 -0.102698 -0.036794 7 C 6.812258 0.010259 0.313647 -0.482359 -0.499684 0.009069 8 C 0.010259 5.479519 0.277831 0.249400 -0.396778 -0.002772 9 C 0.313647 0.277831 5.159663 0.315950 0.134995 0.022083 10 C -0.482359 0.249400 0.315950 5.431905 0.222721 -0.040766 11 C -0.499684 -0.396778 0.134995 0.222721 6.383707 0.405613 12 H 0.009069 -0.002772 0.022083 -0.040766 0.405613 0.580190 13 H -0.013630 0.026268 -0.063778 0.423678 -0.050559 -0.006397 14 H 0.028204 -0.075023 0.432258 -0.076124 0.030833 -0.000427 15 H -0.075539 0.432263 -0.076666 0.027112 -0.008350 0.000103 16 H 0.395665 -0.043600 0.022419 -0.007350 0.028335 -0.000408 17 B 0.033342 0.042762 0.004960 0.015395 0.040791 -0.002261 18 H 0.081712 0.019839 0.001670 -0.010383 -0.043612 0.000017 19 H -0.047115 -0.009577 0.003468 0.020074 0.125503 -0.000322 20 H 0.003079 0.005956 -0.002433 0.014288 -0.008951 0.005773 13 14 15 16 17 18 1 C 0.003180 0.001198 -0.001683 0.016029 0.265716 -0.094611 2 C 0.000052 -0.000027 0.000534 -0.005385 -0.026434 0.018698 3 H -0.000001 0.000000 -0.000002 -0.000202 -0.010592 0.000408 4 H -0.000001 0.000000 0.000033 0.001207 0.003537 0.002731 5 H 0.000001 -0.000001 0.000014 0.000286 0.007718 0.000055 6 C 0.011035 -0.004469 0.037875 -0.069092 -0.148189 -0.045396 7 C -0.013630 0.028204 -0.075539 0.395665 0.033342 0.081712 8 C 0.026268 -0.075023 0.432263 -0.043600 0.042762 0.019839 9 C -0.063778 0.432258 -0.076666 0.022419 0.004960 0.001670 10 C 0.423678 -0.076124 0.027112 -0.007350 0.015395 -0.010383 11 C -0.050559 0.030833 -0.008350 0.028335 0.040791 -0.043612 12 H -0.006397 -0.000427 0.000103 -0.000408 -0.002261 0.000017 13 H 0.590808 -0.005620 -0.000425 0.000105 -0.000235 -0.000001 14 H -0.005620 0.590471 -0.005687 -0.000452 -0.000460 0.000001 15 H -0.000425 -0.005687 0.591260 -0.006085 -0.000069 0.000015 16 H 0.000105 -0.000452 -0.006085 0.584072 -0.001331 -0.000937 17 B -0.000235 -0.000460 -0.000069 -0.001331 3.825447 0.459726 18 H -0.000001 0.000001 0.000015 -0.000937 0.459726 0.657285 19 H 0.000003 -0.000000 0.000000 -0.000009 0.452560 -0.018873 20 H -0.000079 -0.000004 0.000029 -0.000209 -0.025058 0.003755 19 20 1 C -0.024363 0.406464 2 C -0.003296 -0.057797 3 H 0.000154 -0.006709 4 H 0.000013 0.009243 5 H -0.000273 -0.005698 6 C -0.123507 -0.058527 7 C -0.047115 0.003079 8 C -0.009577 0.005956 9 C 0.003468 -0.002433 10 C 0.020074 0.014288 11 C 0.125503 -0.008951 12 H -0.000322 0.005773 13 H 0.000003 -0.000079 14 H -0.000000 -0.000004 15 H 0.000000 0.000029 16 H -0.000009 -0.000209 17 B 0.452560 -0.025058 18 H -0.018873 0.003755 19 H 0.653847 -0.003130 20 H -0.003130 0.635993 Mulliken charges: 1 1 C 0.051461 2 C -0.597518 3 H 0.124254 4 H 0.118077 5 H 0.119972 6 C 0.896573 7 C -0.641519 8 C -0.156789 9 C -0.111810 10 C -0.106967 11 C -0.216130 12 H 0.087827 13 H 0.085595 14 H 0.085330 15 H 0.085266 16 H 0.086943 17 B 0.062676 18 H -0.032098 19 H -0.025157 20 H 0.084014 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135475 2 C -0.235214 6 C 0.896573 7 C -0.554576 8 C -0.071522 9 C -0.026481 10 C -0.021373 11 C -0.128303 17 B 0.005421 APT charges: 1 1 C -0.215994 2 C 0.100381 3 H -0.026832 4 H -0.007711 5 H -0.029577 6 C -0.032487 7 C -0.058455 8 C -0.019104 9 C -0.042678 10 C -0.028278 11 C -0.040191 12 H 0.033721 13 H 0.027900 14 H 0.032148 15 H 0.027322 16 H 0.043940 17 B 0.612953 18 H -0.168497 19 H -0.175394 20 H -0.033166 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.249160 2 C 0.036260 6 C -0.032487 7 C -0.014515 8 C 0.008217 9 C -0.010529 10 C -0.000378 11 C -0.006470 17 B 0.269061 Electronic spatial extent (au): = 1239.8243 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4799 Y= 0.1705 Z= -0.7883 Tot= 0.9385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8945 YY= -53.2517 ZZ= -61.3676 XY= 0.0771 XZ= 1.4716 YZ= 2.5382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6101 YY= 2.2529 ZZ= -5.8630 XY= 0.0771 XZ= 1.4716 YZ= 2.5382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2563 YYY= 5.7983 ZZZ= -13.0404 XYY= 7.9654 XXY= -0.7765 XXZ= -4.0929 XZZ= 1.8035 YZZ= 2.0744 YYZ= -4.1813 XYZ= 0.9967 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.9682 YYYY= -378.7617 ZZZZ= -248.8100 XXXY= 4.6820 XXXZ= 13.3333 YYYX= -8.2131 YYYZ= 22.6863 ZZZX= 24.6858 ZZZY= 7.2468 XXYY= -256.2500 XXZZ= -256.6207 YYZZ= -111.6841 XXYZ= 9.3576 YYXZ= 6.8819 ZZXY= -3.3180 N-N= 4.006476273684D+02 E-N=-1.580028027282D+03 KE= 3.348199159800D+02 Exact polarizability: 140.634 2.237 107.465 -5.014 3.125 81.344 Approx polarizability: 206.879 5.716 177.535 -8.410 11.694 121.510 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8849 -3.2924 -0.0002 0.0002 0.0003 4.8174 Low frequencies --- 49.0461 114.3449 195.0898 Diagonal vibrational polarizability: 11.1203389 4.4174046 9.4421267 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 -- 49.0377 114.3440 195.0897 Red. masses -- 2.8708 3.1579 2.0755 Frc consts -- 0.0041 0.0243 0.0465 IR Inten -- 0.1588 0.8285 7.8312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 -0.02 0.01 -0.05 -0.03 -0.01 -0.03 2 6 0.02 -0.11 -0.15 -0.13 -0.04 0.03 0.10 0.08 -0.06 3 1 0.01 -0.08 -0.07 -0.13 -0.07 0.23 0.14 0.03 -0.49 4 1 0.06 0.02 -0.32 -0.04 -0.00 -0.03 -0.16 -0.07 0.16 5 1 0.02 -0.32 -0.21 -0.31 -0.10 -0.05 0.44 0.33 0.12 6 6 0.00 -0.02 0.03 -0.03 0.03 -0.13 -0.03 -0.06 0.05 7 6 -0.00 -0.05 0.15 -0.02 0.01 -0.07 -0.07 -0.05 0.07 8 6 -0.00 -0.04 0.13 -0.02 -0.03 0.08 -0.08 0.00 0.00 9 6 0.00 0.00 -0.03 -0.03 -0.05 0.16 -0.06 0.03 -0.07 10 6 0.01 0.03 -0.15 -0.03 -0.03 0.05 -0.02 0.00 -0.01 11 6 0.01 0.01 -0.12 -0.03 0.01 -0.10 -0.02 -0.05 0.07 12 1 0.01 0.03 -0.21 -0.04 0.03 -0.14 0.00 -0.07 0.10 13 1 0.01 0.06 -0.27 -0.03 -0.04 0.10 0.00 0.03 -0.03 14 1 -0.00 0.02 -0.05 -0.03 -0.09 0.30 -0.07 0.08 -0.15 15 1 -0.01 -0.06 0.23 -0.01 -0.05 0.15 -0.11 0.01 -0.01 16 1 -0.01 -0.08 0.27 -0.02 0.02 -0.11 -0.10 -0.09 0.09 17 5 -0.04 0.20 0.10 0.31 0.10 -0.01 0.18 0.04 -0.02 18 1 -0.08 0.31 -0.03 0.43 0.15 -0.03 0.34 0.07 -0.01 19 1 -0.02 0.27 0.27 0.44 0.14 0.02 0.22 0.04 -0.03 20 1 0.01 -0.12 0.20 -0.06 -0.03 0.02 -0.06 0.00 -0.03 4 5 6 A A A Frequencies -- 232.8572 234.5410 313.0594 Red. masses -- 1.2867 3.2326 2.6891 Frc consts -- 0.0411 0.1048 0.1553 IR Inten -- 1.5414 5.0766 0.7004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.02 -0.00 0.04 -0.05 0.00 0.00 0.14 2 6 0.06 0.06 -0.01 -0.12 -0.09 -0.13 0.16 -0.01 -0.10 3 1 -0.04 0.33 0.47 -0.10 -0.19 -0.01 0.13 0.12 -0.21 4 1 0.53 0.22 -0.27 -0.14 0.00 -0.26 0.19 0.11 -0.28 5 1 -0.23 -0.29 -0.20 -0.22 -0.22 -0.19 0.36 -0.25 -0.11 6 6 -0.01 -0.04 0.01 -0.01 0.12 0.12 -0.03 0.07 0.01 7 6 -0.04 -0.04 0.03 0.07 0.09 0.16 -0.01 0.09 -0.08 8 6 -0.05 0.01 -0.00 0.10 -0.00 0.01 -0.01 0.02 -0.04 9 6 -0.02 0.04 -0.03 0.02 -0.04 -0.13 -0.05 -0.04 0.09 10 6 0.01 0.01 0.01 -0.07 -0.04 0.01 -0.08 -0.00 -0.02 11 6 0.01 -0.03 0.04 -0.09 0.06 0.14 -0.08 0.06 -0.09 12 1 0.03 -0.05 0.06 -0.17 0.08 0.20 -0.13 0.10 -0.15 13 1 0.03 0.03 0.02 -0.15 -0.09 -0.03 -0.10 -0.02 -0.03 14 1 -0.03 0.07 -0.08 0.04 -0.08 -0.29 -0.04 -0.11 0.21 15 1 -0.07 0.02 -0.01 0.19 -0.03 -0.02 0.04 0.01 -0.06 16 1 -0.05 -0.06 0.05 0.13 0.12 0.23 0.01 0.11 -0.12 17 5 0.04 -0.02 -0.03 0.11 -0.09 -0.09 0.05 -0.15 0.13 18 1 0.10 -0.03 0.00 0.09 -0.19 0.02 0.07 -0.31 0.32 19 1 0.02 -0.04 -0.07 0.25 -0.11 -0.22 0.12 -0.23 -0.08 20 1 -0.06 0.01 -0.04 0.17 0.05 -0.10 0.02 -0.01 0.15 7 8 9 A A A Frequencies -- 369.0838 413.1947 429.4320 Red. masses -- 1.0374 2.7627 2.7185 Frc consts -- 0.0833 0.2779 0.2954 IR Inten -- 1.4748 0.0103 0.7027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 0.04 0.02 0.12 -0.14 -0.09 2 6 -0.03 -0.01 -0.02 -0.04 0.02 -0.02 0.16 -0.10 0.11 3 1 -0.02 -0.05 -0.03 -0.02 -0.01 -0.05 0.12 0.02 0.20 4 1 -0.06 0.01 -0.04 -0.08 0.04 -0.04 0.32 -0.21 0.26 5 1 -0.02 -0.03 -0.02 -0.02 0.02 -0.02 0.08 0.04 0.13 6 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.08 0.02 7 6 0.01 -0.00 0.01 -0.00 -0.07 0.19 -0.03 0.09 0.06 8 6 0.00 0.01 -0.01 0.00 0.04 -0.19 -0.02 0.03 -0.04 9 6 0.01 0.00 0.00 0.01 0.01 -0.00 -0.09 -0.04 -0.01 10 6 0.01 0.01 0.01 0.02 -0.04 0.19 -0.10 -0.04 0.03 11 6 0.00 0.01 -0.02 0.02 0.03 -0.19 -0.08 0.06 -0.04 12 1 0.01 0.01 -0.05 0.05 0.07 -0.42 -0.18 0.11 -0.11 13 1 0.01 0.00 0.03 0.03 -0.09 0.43 -0.12 -0.07 0.07 14 1 0.01 0.00 0.01 0.01 0.02 -0.01 -0.08 -0.08 -0.02 15 1 0.00 0.01 -0.02 -0.02 0.10 -0.41 0.07 0.01 -0.10 16 1 0.01 -0.01 0.05 -0.01 -0.14 0.43 -0.01 0.09 0.11 17 5 -0.00 -0.01 0.01 0.00 0.00 0.02 -0.00 0.05 -0.08 18 1 0.68 0.11 0.06 -0.16 -0.07 0.06 0.04 0.29 -0.36 19 1 -0.68 -0.18 -0.04 0.18 0.02 -0.04 -0.21 0.13 0.24 20 1 -0.03 0.01 0.01 -0.03 0.02 0.04 0.24 -0.12 -0.15 10 11 12 A A A Frequencies -- 510.0540 549.0233 635.0208 Red. masses -- 3.2465 3.5221 6.4021 Frc consts -- 0.4976 0.6255 1.5211 IR Inten -- 27.0607 1.2872 0.0347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 -0.04 0.24 0.20 0.02 0.01 0.01 0.01 2 6 -0.04 0.02 -0.01 -0.01 -0.00 0.00 -0.01 0.03 -0.01 3 1 -0.06 0.09 0.04 0.10 -0.40 0.16 -0.01 0.03 -0.00 4 1 0.04 -0.02 0.04 -0.30 0.09 -0.11 -0.01 0.04 -0.03 5 1 -0.08 0.04 -0.01 -0.25 -0.03 -0.08 -0.01 0.01 -0.01 6 6 -0.04 -0.07 0.30 0.16 -0.03 0.08 -0.02 0.14 0.03 7 6 0.02 -0.01 0.01 -0.05 0.02 0.02 -0.27 0.16 0.03 8 6 0.03 0.02 -0.14 -0.10 0.07 -0.02 -0.22 -0.27 -0.06 9 6 0.05 -0.04 0.20 -0.19 -0.03 0.05 0.02 -0.14 -0.04 10 6 0.02 0.05 -0.13 -0.02 -0.08 -0.07 0.30 -0.19 -0.04 11 6 0.01 0.02 0.00 0.02 -0.15 -0.01 0.20 0.23 0.05 12 1 0.05 0.08 -0.27 -0.08 -0.09 -0.10 0.05 0.28 0.08 13 1 0.00 0.10 -0.44 0.12 0.05 -0.17 0.17 -0.30 -0.05 14 1 0.05 -0.07 0.32 -0.19 -0.00 0.06 -0.05 0.28 0.07 15 1 0.01 0.10 -0.46 -0.02 0.07 -0.15 -0.06 -0.33 -0.07 16 1 0.05 0.07 -0.25 -0.20 -0.07 -0.13 -0.14 0.26 0.06 17 5 0.01 0.02 -0.08 0.01 0.04 -0.03 -0.00 0.00 0.02 18 1 0.09 0.11 -0.17 -0.11 -0.13 0.13 0.02 -0.01 0.04 19 1 0.10 0.08 0.02 -0.11 -0.07 -0.24 -0.01 -0.01 -0.00 20 1 0.03 -0.01 -0.13 0.20 0.19 0.05 0.03 0.02 0.00 13 14 15 A A A Frequencies -- 708.2949 744.2120 767.3200 Red. masses -- 1.6290 3.3398 2.0656 Frc consts -- 0.4815 1.0898 0.7166 IR Inten -- 43.1970 5.2428 17.8333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.13 -0.11 0.00 0.01 0.04 0.02 2 6 0.00 -0.00 0.00 -0.10 0.08 -0.05 0.03 -0.03 0.02 3 1 -0.00 0.00 -0.01 -0.17 0.31 -0.13 0.06 -0.13 0.07 4 1 0.01 -0.00 0.00 0.06 0.05 -0.03 -0.04 -0.01 -0.00 5 1 0.02 -0.00 0.01 0.04 0.05 -0.01 -0.03 -0.04 -0.00 6 6 0.01 0.02 -0.09 0.12 0.00 0.08 -0.02 -0.05 0.19 7 6 -0.00 -0.01 0.06 0.04 0.16 -0.02 -0.01 -0.02 -0.11 8 6 0.00 0.03 -0.13 0.05 0.16 0.06 -0.01 -0.04 0.01 9 6 -0.00 -0.02 0.06 -0.15 -0.01 -0.07 0.03 0.04 -0.13 10 6 0.00 0.03 -0.13 0.08 -0.14 -0.01 -0.02 0.03 0.03 11 6 0.00 -0.01 0.06 0.08 -0.11 -0.08 -0.01 0.04 -0.09 12 1 -0.01 -0.11 0.49 -0.04 -0.10 0.02 0.01 0.00 0.04 13 1 0.00 -0.05 0.20 0.25 -0.06 0.25 -0.05 -0.12 0.53 14 1 -0.01 -0.14 0.58 -0.15 -0.07 0.14 0.03 -0.09 0.44 15 1 0.00 -0.04 0.19 0.26 0.03 0.27 -0.07 -0.15 0.54 16 1 -0.01 -0.12 0.49 -0.06 0.07 0.06 0.01 -0.04 0.04 17 5 -0.00 0.00 -0.00 -0.01 -0.08 0.05 -0.00 0.04 -0.07 18 1 -0.01 -0.00 0.00 0.09 0.16 -0.20 0.02 -0.02 0.01 19 1 -0.00 0.00 -0.00 0.08 0.09 0.43 0.03 -0.00 -0.21 20 1 -0.02 0.00 0.00 -0.01 -0.01 -0.17 0.06 0.04 0.02 16 17 18 A A A Frequencies -- 808.0824 853.3115 887.4523 Red. masses -- 1.6320 1.2513 1.7651 Frc consts -- 0.6279 0.5368 0.8191 IR Inten -- 8.1792 0.0068 11.0603 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.02 -0.00 0.00 0.00 0.09 -0.06 -0.12 2 6 -0.03 0.08 -0.03 0.00 -0.00 0.00 -0.03 0.04 -0.11 3 1 0.02 -0.09 -0.02 0.01 -0.01 -0.00 -0.08 0.14 0.14 4 1 -0.17 0.17 -0.15 -0.00 0.00 -0.00 0.16 -0.22 0.26 5 1 -0.07 -0.03 -0.07 0.00 -0.01 -0.00 -0.31 0.48 -0.07 6 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 7 6 -0.01 -0.06 -0.02 -0.00 -0.02 0.07 -0.00 -0.01 0.03 8 6 -0.02 -0.06 -0.02 0.00 -0.01 0.07 -0.00 -0.01 -0.01 9 6 0.04 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.04 10 6 -0.04 0.05 0.01 0.00 0.02 -0.07 -0.03 0.02 -0.01 11 6 -0.02 0.03 0.00 0.00 0.02 -0.08 -0.01 0.01 0.03 12 1 0.00 0.02 0.02 -0.01 -0.11 0.50 0.00 0.05 -0.14 13 1 -0.09 -0.01 0.05 -0.00 -0.11 0.47 -0.04 -0.02 0.09 14 1 0.03 -0.00 0.06 -0.00 0.00 -0.01 0.00 -0.07 0.21 15 1 -0.10 -0.04 0.03 0.01 0.11 -0.47 -0.01 -0.02 0.05 16 1 -0.01 -0.05 -0.04 0.01 0.12 -0.48 0.01 0.05 -0.17 17 5 0.03 -0.13 0.08 -0.00 0.00 -0.00 -0.02 0.02 0.16 18 1 -0.04 0.24 -0.36 0.01 -0.00 0.00 0.03 -0.18 0.42 19 1 -0.04 0.09 0.68 -0.01 -0.00 -0.02 0.00 -0.06 -0.03 20 1 0.17 0.20 -0.29 -0.01 0.01 -0.01 0.15 -0.21 0.08 19 20 21 A A A Frequencies -- 928.7188 979.8386 982.4730 Red. masses -- 1.4120 1.3840 1.4164 Frc consts -- 0.7176 0.7829 0.8055 IR Inten -- 2.6024 2.2222 37.2846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.01 -0.01 0.01 -0.04 0.03 -0.05 2 6 0.01 -0.01 0.03 -0.02 0.01 -0.00 0.08 -0.03 0.02 3 1 0.01 -0.01 -0.06 -0.04 0.07 -0.03 0.14 -0.27 0.11 4 1 -0.03 0.06 -0.07 0.03 0.01 -0.01 -0.10 -0.01 -0.00 5 1 0.11 -0.15 0.03 0.03 0.00 0.01 -0.10 -0.04 -0.03 6 6 -0.01 0.01 -0.06 0.00 -0.00 0.00 -0.01 0.00 -0.02 7 6 -0.00 -0.01 0.10 0.00 0.02 -0.09 0.00 -0.00 -0.01 8 6 0.01 0.01 -0.01 -0.00 -0.02 0.08 0.01 0.01 0.03 9 6 -0.00 0.02 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 0.01 -0.01 -0.01 -0.00 0.03 -0.09 0.02 -0.01 -0.02 11 6 0.00 -0.03 0.09 -0.00 -0.02 0.08 -0.00 -0.00 0.03 12 1 0.02 0.10 -0.51 0.01 0.10 -0.45 -0.01 0.04 -0.15 13 1 0.02 -0.01 0.03 -0.01 -0.11 0.50 0.02 -0.03 0.08 14 1 -0.00 -0.13 0.55 0.00 0.00 -0.02 -0.00 -0.01 0.07 15 1 0.02 -0.00 0.03 0.00 0.10 -0.46 0.01 0.05 -0.14 16 1 0.01 0.15 -0.52 -0.01 -0.11 0.45 -0.01 -0.03 0.08 17 5 0.02 -0.01 -0.02 0.03 0.00 -0.01 -0.15 -0.01 0.04 18 1 -0.09 0.03 -0.10 -0.13 -0.01 -0.04 0.56 0.06 0.16 19 1 -0.08 -0.01 0.01 -0.12 -0.03 -0.01 0.55 0.14 0.06 20 1 -0.11 0.03 0.02 0.01 -0.05 0.07 -0.04 0.18 -0.27 22 23 24 A A A Frequencies -- 998.7146 1016.4954 1037.2415 Red. masses -- 1.3088 4.6610 2.0199 Frc consts -- 0.7691 2.8375 1.2804 IR Inten -- 0.1005 0.6701 2.3436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.01 -0.06 -0.06 -0.02 -0.06 2 6 -0.01 0.00 -0.01 0.07 0.01 -0.00 0.10 0.03 -0.00 3 1 -0.02 0.04 -0.01 0.14 -0.27 0.14 0.23 -0.44 0.20 4 1 0.02 -0.01 0.01 -0.14 0.02 -0.01 -0.26 0.06 -0.02 5 1 0.01 0.02 0.00 -0.16 0.03 -0.07 -0.26 0.04 -0.11 6 6 0.01 0.00 0.00 -0.07 -0.03 0.01 -0.10 -0.05 0.00 7 6 0.01 -0.00 -0.04 -0.21 0.26 0.04 0.02 -0.05 -0.02 8 6 -0.00 -0.03 0.08 0.02 0.02 0.02 0.04 0.14 0.04 9 6 -0.01 0.02 -0.09 0.32 0.05 0.01 -0.04 -0.03 -0.01 10 6 -0.00 -0.01 0.08 0.00 -0.01 0.01 0.05 -0.09 -0.02 11 6 0.00 0.02 -0.03 -0.10 -0.28 -0.08 0.02 0.12 0.02 12 1 -0.01 -0.04 0.25 -0.06 -0.33 0.01 -0.02 0.12 0.06 13 1 -0.00 0.12 -0.48 -0.01 -0.03 -0.06 -0.06 -0.18 -0.06 14 1 -0.01 -0.13 0.55 0.34 0.01 0.05 -0.02 -0.11 -0.01 15 1 -0.00 0.11 -0.51 0.04 0.05 -0.06 0.03 0.15 0.01 16 1 -0.00 -0.08 0.26 -0.18 0.28 0.18 -0.08 -0.13 0.03 17 5 0.00 0.00 -0.01 0.04 -0.00 0.05 0.08 0.00 0.05 18 1 -0.01 -0.00 -0.00 -0.17 -0.04 0.03 -0.33 -0.06 0.01 19 1 -0.01 -0.00 -0.01 -0.16 -0.04 0.07 -0.31 -0.08 0.05 20 1 0.04 -0.01 0.02 -0.24 0.03 -0.04 -0.35 0.02 -0.06 25 26 27 A A A Frequencies -- 1052.7280 1078.1296 1095.1128 Red. masses -- 1.9058 2.0241 1.4595 Frc consts -- 1.2444 1.3862 1.0313 IR Inten -- 5.8340 16.7980 6.3795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 -0.08 0.13 -0.08 -0.03 0.08 0.10 2 6 0.05 0.03 0.00 0.03 -0.11 0.00 0.05 -0.01 -0.09 3 1 0.12 -0.25 0.08 -0.02 0.07 0.02 0.05 -0.09 0.25 4 1 -0.17 0.07 -0.04 0.23 -0.22 0.13 0.06 -0.24 0.25 5 1 -0.13 -0.01 -0.06 0.10 0.01 0.06 -0.28 0.36 -0.08 6 6 -0.01 -0.03 -0.00 -0.09 0.05 0.02 -0.02 0.01 -0.02 7 6 0.02 0.08 0.02 0.08 -0.03 -0.02 0.02 0.00 0.01 8 6 0.02 -0.13 -0.03 -0.01 -0.05 -0.01 -0.01 -0.01 -0.00 9 6 -0.12 -0.04 -0.01 -0.05 0.06 0.01 -0.01 0.01 0.00 10 6 -0.05 0.15 0.04 0.07 -0.03 -0.01 0.02 -0.01 -0.00 11 6 0.07 -0.02 -0.01 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 12 1 0.40 -0.14 -0.01 -0.13 -0.05 0.02 -0.06 0.01 -0.01 13 1 0.17 0.34 0.07 0.30 0.14 0.03 0.07 0.03 0.01 14 1 -0.12 -0.13 -0.03 -0.10 0.36 0.08 -0.02 0.10 0.03 15 1 0.40 -0.27 -0.07 -0.08 -0.03 -0.02 -0.02 -0.00 -0.01 16 1 0.22 0.23 0.09 0.33 0.15 0.09 0.10 0.07 -0.00 17 5 0.02 0.00 0.02 0.06 0.00 0.08 -0.01 -0.09 -0.07 18 1 -0.08 -0.02 0.02 -0.22 -0.07 0.09 0.09 0.19 -0.37 19 1 -0.07 -0.02 0.01 -0.23 -0.04 0.13 0.10 0.02 0.12 20 1 -0.25 -0.01 -0.01 0.18 0.27 -0.34 -0.12 -0.19 0.51 28 29 30 A A A Frequencies -- 1125.5517 1170.6644 1184.4347 Red. masses -- 1.7366 2.7915 1.1310 Frc consts -- 1.2962 2.2540 0.9349 IR Inten -- 5.7256 22.7360 0.0139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.02 -0.20 -0.02 0.06 -0.00 -0.00 0.01 2 6 -0.00 -0.10 -0.02 0.07 -0.03 -0.05 0.00 0.00 -0.00 3 1 -0.09 0.20 0.02 0.08 -0.11 0.19 0.00 -0.00 0.01 4 1 0.27 -0.23 0.15 -0.07 -0.16 0.15 -0.01 0.00 0.00 5 1 0.11 0.08 0.07 -0.22 0.15 -0.08 -0.01 0.01 -0.01 6 6 -0.03 -0.02 0.00 0.29 0.05 -0.01 0.00 0.00 -0.00 7 6 -0.09 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 8 6 0.04 0.05 0.01 -0.06 -0.07 -0.02 0.05 -0.02 -0.00 9 6 0.00 -0.06 -0.01 0.04 -0.00 -0.00 -0.01 0.07 0.02 10 6 -0.04 0.03 0.01 -0.07 0.06 0.01 -0.04 -0.03 -0.01 11 6 0.09 0.03 0.00 0.00 0.01 0.01 0.02 -0.01 -0.00 12 1 0.46 -0.11 -0.00 -0.32 0.15 -0.03 0.18 -0.07 -0.01 13 1 -0.16 -0.06 -0.02 -0.16 -0.01 0.00 -0.39 -0.31 -0.08 14 1 0.07 -0.44 -0.10 0.04 -0.02 -0.01 -0.11 0.64 0.15 15 1 0.21 -0.00 0.00 -0.15 -0.04 -0.01 0.45 -0.16 -0.03 16 1 -0.33 -0.18 -0.04 -0.31 -0.25 -0.10 -0.12 -0.10 -0.03 17 5 0.01 -0.03 0.02 0.05 0.02 -0.00 -0.00 0.00 0.00 18 1 -0.02 0.03 -0.04 -0.16 -0.10 0.10 0.01 0.01 -0.01 19 1 -0.04 0.01 0.13 -0.19 0.00 0.07 -0.01 -0.01 -0.02 20 1 0.12 0.16 -0.05 0.01 0.24 -0.39 0.02 -0.00 -0.00 31 32 33 A A A Frequencies -- 1199.2801 1208.9087 1247.4193 Red. masses -- 1.3968 1.1664 1.3614 Frc consts -- 1.1837 1.0043 1.2482 IR Inten -- 2.8120 1.0363 39.0769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.11 0.02 0.01 -0.02 -0.02 -0.03 0.06 2 6 0.02 0.04 -0.03 -0.01 -0.01 0.01 0.01 0.04 -0.01 3 1 0.04 -0.06 0.10 -0.02 0.05 -0.02 0.05 -0.09 0.07 4 1 -0.09 0.00 0.03 0.02 0.01 -0.02 -0.07 0.01 0.03 5 1 -0.14 0.10 -0.06 0.04 -0.02 0.02 -0.05 -0.01 -0.04 6 6 -0.08 0.04 -0.03 -0.01 -0.01 0.01 -0.06 0.04 -0.01 7 6 -0.03 -0.03 -0.00 -0.05 -0.03 -0.01 -0.02 -0.02 -0.00 8 6 0.04 0.01 0.00 0.05 -0.01 -0.00 0.02 0.01 0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 0.02 -0.01 -0.00 0.04 0.03 0.01 0.01 -0.02 -0.00 11 6 -0.00 -0.02 0.00 -0.06 0.02 0.00 0.00 -0.02 0.00 12 1 0.09 -0.05 -0.04 -0.46 0.17 0.04 0.15 -0.07 -0.04 13 1 0.18 0.11 0.02 0.37 0.29 0.07 0.07 0.03 0.01 14 1 0.01 -0.08 -0.02 0.00 0.03 0.01 0.00 -0.03 -0.01 15 1 0.12 -0.02 -0.00 0.49 -0.17 -0.03 -0.00 0.02 0.00 16 1 -0.08 -0.05 -0.04 -0.36 -0.28 -0.07 0.01 0.01 -0.03 17 5 0.00 0.03 0.04 -0.00 -0.00 -0.01 0.01 0.03 -0.14 18 1 -0.04 0.22 -0.23 0.02 -0.04 0.04 0.06 -0.44 0.44 19 1 0.02 -0.15 -0.46 0.00 0.03 0.08 -0.11 0.26 0.53 20 1 0.60 0.13 -0.32 -0.09 -0.04 0.08 0.39 -0.07 0.03 34 35 36 A A A Frequencies -- 1321.1921 1354.6395 1381.2623 Red. masses -- 3.2792 1.7250 1.3646 Frc consts -- 3.3725 1.8650 1.5340 IR Inten -- 3.9269 2.8070 1.1885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.12 -0.05 0.02 -0.07 -0.09 0.05 -0.08 2 6 0.04 0.02 0.05 0.03 0.01 0.04 0.01 0.03 0.04 3 1 0.08 -0.09 -0.07 0.03 0.00 -0.06 0.07 -0.15 -0.06 4 1 -0.13 0.13 -0.09 -0.11 0.09 -0.07 -0.01 0.06 -0.00 5 1 -0.04 -0.14 -0.02 -0.04 -0.08 -0.01 0.02 -0.19 -0.02 6 6 0.01 0.26 0.07 0.01 0.02 0.00 0.03 -0.07 -0.02 7 6 -0.08 -0.09 -0.03 0.11 0.06 0.02 -0.02 -0.01 -0.00 8 6 0.13 -0.08 -0.02 -0.06 0.01 0.00 -0.05 0.02 0.00 9 6 -0.02 0.12 0.03 0.02 -0.12 -0.03 -0.00 0.02 0.01 10 6 -0.13 -0.09 -0.02 0.05 0.03 0.01 0.03 0.04 0.01 11 6 0.13 -0.07 -0.02 -0.12 0.02 0.00 0.03 -0.01 -0.00 12 1 0.11 -0.06 0.01 0.45 -0.20 -0.03 -0.32 0.11 0.03 13 1 0.22 0.18 0.04 0.14 0.09 0.02 -0.22 -0.16 -0.04 14 1 0.02 -0.15 -0.03 -0.05 0.29 0.07 0.03 -0.19 -0.04 15 1 -0.37 0.09 0.02 -0.16 0.04 0.01 0.24 -0.09 -0.02 16 1 -0.20 -0.20 -0.04 -0.41 -0.35 -0.09 0.21 0.17 0.04 17 5 -0.01 -0.03 0.05 -0.00 -0.01 0.03 0.00 -0.02 0.03 18 1 0.01 0.11 -0.10 -0.02 0.05 -0.04 -0.01 0.05 -0.05 19 1 0.00 -0.08 -0.06 0.01 -0.03 -0.01 -0.01 -0.04 -0.00 20 1 -0.01 -0.38 0.44 0.30 -0.24 0.24 0.60 -0.29 0.28 37 38 39 A A A Frequencies -- 1415.0611 1483.8736 1498.2249 Red. masses -- 1.2087 2.1208 1.0511 Frc consts -- 1.4260 2.7513 1.3900 IR Inten -- 2.9126 6.8201 5.3584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.03 0.04 -0.00 -0.02 -0.01 -0.01 2 6 0.08 -0.10 0.05 0.00 -0.01 0.01 -0.03 -0.04 -0.02 3 1 -0.11 0.51 -0.22 0.01 -0.01 -0.06 -0.00 -0.14 0.51 4 1 -0.36 0.24 -0.36 0.04 0.04 -0.06 -0.03 0.25 -0.39 5 1 -0.43 0.37 0.00 -0.03 0.04 0.01 0.46 0.44 0.27 6 6 -0.01 -0.01 -0.00 0.03 -0.15 -0.04 -0.01 -0.00 -0.00 7 6 -0.01 -0.01 -0.00 -0.10 0.04 0.01 0.01 0.01 0.00 8 6 -0.00 0.00 0.00 0.14 0.02 0.01 0.01 -0.01 -0.00 9 6 -0.00 0.01 0.00 0.02 -0.11 -0.03 -0.01 0.00 0.00 10 6 0.01 0.00 0.00 -0.14 -0.03 -0.01 0.01 0.01 0.00 11 6 0.00 -0.00 -0.00 0.07 0.07 0.02 0.01 -0.01 -0.00 12 1 -0.04 0.01 0.00 -0.11 0.15 0.03 -0.06 0.01 0.00 13 1 -0.04 -0.04 -0.01 0.28 0.33 0.08 -0.04 -0.03 -0.01 14 1 0.01 -0.06 -0.01 -0.10 0.59 0.14 -0.01 -0.01 -0.00 15 1 0.05 -0.02 -0.00 -0.35 0.21 0.05 -0.04 0.01 0.00 16 1 0.07 0.05 0.02 0.10 0.21 0.05 -0.04 -0.02 -0.01 17 5 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 19 1 -0.01 0.02 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 20 1 0.05 -0.00 0.01 0.25 -0.03 0.02 0.07 -0.05 0.03 40 41 42 A A A Frequencies -- 1503.5280 1524.5014 1614.3658 Red. masses -- 1.0719 1.9417 4.9900 Frc consts -- 1.4276 2.6588 7.6622 IR Inten -- 12.3511 9.2843 0.9473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.02 -0.00 -0.02 -0.01 0.03 0.01 2 6 -0.03 -0.01 0.04 0.00 -0.01 -0.01 -0.01 -0.00 0.00 3 1 0.12 -0.41 -0.41 -0.04 0.08 0.21 -0.00 0.00 -0.04 4 1 0.60 0.16 -0.25 -0.18 0.00 -0.00 0.04 -0.01 0.01 5 1 -0.22 0.33 0.05 0.15 -0.02 0.04 -0.01 -0.01 -0.00 6 6 0.02 0.02 0.00 0.12 0.02 0.01 0.03 -0.25 -0.06 7 6 -0.01 -0.02 -0.00 -0.06 -0.10 -0.02 0.08 0.19 0.05 8 6 -0.02 0.01 0.00 -0.10 0.07 0.02 0.09 -0.19 -0.04 9 6 0.01 0.01 0.00 0.08 0.03 0.01 -0.06 0.34 0.08 10 6 -0.00 -0.01 -0.00 -0.07 -0.11 -0.03 -0.02 -0.20 -0.05 11 6 -0.02 0.01 0.00 -0.09 0.08 0.02 -0.12 0.15 0.03 12 1 0.09 -0.03 -0.01 0.44 -0.11 -0.02 0.28 0.00 0.00 13 1 0.05 0.02 0.01 0.36 0.22 0.05 0.23 -0.02 -0.00 14 1 0.02 -0.02 -0.01 0.11 -0.02 -0.00 0.08 -0.51 -0.12 15 1 0.08 -0.03 -0.00 0.43 -0.11 -0.02 -0.23 -0.09 -0.02 16 1 0.03 0.01 -0.01 0.38 0.24 0.06 -0.33 -0.12 -0.03 17 5 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 18 1 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 20 1 -0.02 0.02 -0.01 -0.03 -0.03 0.03 0.18 0.01 -0.02 43 44 45 A A A Frequencies -- 1633.3448 2574.9102 2651.5009 Red. masses -- 5.2294 1.0526 1.1284 Frc consts -- 8.2198 4.1117 4.6741 IR Inten -- 0.8161 105.1120 108.3615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.02 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 1 0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 5 1 -0.04 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.17 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.26 0.10 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.29 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.15 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.27 -0.11 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.29 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.32 0.21 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.24 0.30 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.16 0.05 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.32 -0.19 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.23 -0.28 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 5 -0.00 0.00 -0.01 0.00 0.00 -0.07 0.02 -0.11 -0.01 18 1 0.01 -0.02 0.01 -0.14 0.59 0.48 -0.11 0.46 0.40 19 1 0.01 0.02 0.01 0.12 -0.58 0.22 -0.15 0.70 -0.28 20 1 0.02 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.02 -0.01 46 47 48 A A A Frequencies -- 3020.3771 3043.9702 3076.8888 Red. masses -- 1.0367 1.0838 1.1007 Frc consts -- 5.5720 5.9169 6.1395 IR Inten -- 38.7741 9.3423 26.9512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.07 -0.04 -0.00 0.00 0.00 2 6 -0.02 0.03 -0.03 0.00 0.01 0.01 -0.07 -0.02 0.05 3 1 0.49 0.16 0.01 -0.05 -0.02 0.00 0.70 0.22 0.04 4 1 -0.03 -0.37 -0.28 -0.01 -0.17 -0.12 -0.03 -0.15 -0.09 5 1 -0.22 -0.17 0.66 0.01 0.01 -0.02 0.18 0.16 -0.60 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 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 0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 17 5 -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 0.01 0.01 0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 20 1 -0.01 -0.04 -0.03 0.12 0.80 0.54 -0.00 -0.01 -0.01 49 50 51 A A A Frequencies -- 3089.4923 3157.7142 3164.6403 Red. masses -- 1.1001 1.0859 1.0875 Frc consts -- 6.1868 6.3792 6.4171 IR Inten -- 31.3851 2.5905 0.4025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.41 0.11 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 1 0.04 0.68 0.49 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 5 1 -0.08 -0.08 0.22 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 0.00 8 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.02 -0.05 -0.01 9 6 -0.00 0.00 0.00 0.03 0.00 0.00 0.04 0.01 0.00 10 6 -0.00 -0.00 0.00 -0.03 0.04 0.01 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.02 0.04 0.01 12 1 -0.00 -0.01 -0.00 0.23 0.61 0.14 -0.18 -0.48 -0.11 13 1 -0.00 0.00 0.00 0.35 -0.43 -0.10 -0.03 0.04 0.01 14 1 0.00 0.00 0.00 -0.37 -0.06 -0.02 -0.45 -0.07 -0.02 15 1 0.00 0.01 0.00 0.10 0.26 0.06 0.23 0.61 0.15 16 1 0.03 -0.03 -0.01 0.05 -0.07 -0.02 0.15 -0.18 -0.04 17 5 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 0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.03 0.18 0.12 0.00 0.01 0.01 -0.00 -0.01 -0.01 52 53 54 A A A Frequencies -- 3173.8927 3184.3644 3191.7111 Red. masses -- 1.0916 1.0941 1.0948 Frc consts -- 6.4789 6.5369 6.5708 IR Inten -- 16.4047 21.0150 7.8208 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.03 0.02 5 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.00 -0.03 0.03 0.01 0.04 -0.05 -0.01 8 6 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 -0.02 -0.04 -0.01 9 6 -0.03 -0.00 -0.00 -0.05 -0.01 -0.00 -0.03 -0.00 -0.00 10 6 0.03 -0.04 -0.01 -0.03 0.04 0.01 -0.01 0.01 0.00 11 6 -0.02 -0.04 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 12 1 0.16 0.42 0.10 -0.08 -0.21 -0.05 -0.03 -0.07 -0.02 13 1 -0.36 0.43 0.10 0.35 -0.42 -0.10 0.13 -0.15 -0.04 14 1 0.39 0.06 0.02 0.61 0.10 0.03 0.33 0.05 0.01 15 1 0.17 0.44 0.11 0.03 0.10 0.02 0.16 0.42 0.10 16 1 0.16 -0.20 -0.05 0.31 -0.38 -0.09 -0.49 0.60 0.14 17 5 -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 -0.00 0.00 0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 5 and mass 11.00931 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 118.09538 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 536.371449 1521.085354 1743.579871 X 0.999838 -0.014868 0.010139 Y 0.014715 0.999780 0.014952 Z -0.010359 -0.014800 0.999837 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16148 0.05694 0.04968 Rotational constants (GHZ): 3.36472 1.18648 1.03508 Zero-point vibrational energy 437705.1 (Joules/Mol) 104.61403 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.55 164.52 280.69 335.03 337.45 (Kelvin) 450.42 531.03 594.49 617.86 733.85 789.92 913.65 1019.08 1070.76 1104.00 1162.65 1227.72 1276.85 1336.22 1409.77 1413.56 1436.93 1462.51 1492.36 1514.64 1551.19 1575.62 1619.42 1684.33 1704.14 1725.50 1739.35 1794.76 1900.90 1949.02 1987.33 2035.96 2134.96 2155.61 2163.24 2193.42 2322.71 2350.02 3704.72 3814.92 4345.65 4379.59 4426.96 4445.09 4543.25 4553.21 4566.52 4581.59 4592.16 Zero-point correction= 0.166713 (Hartree/Particle) Thermal correction to Energy= 0.175521 Thermal correction to Enthalpy= 0.176465 Thermal correction to Gibbs Free Energy= 0.133146 Sum of electronic and zero-point Energies= -336.238075 Sum of electronic and thermal Energies= -336.229268 Sum of electronic and thermal Enthalpies= -336.228324 Sum of electronic and thermal Free Energies= -336.271643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.141 34.044 91.173 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.214 Rotational 0.889 2.981 28.744 Vibrational 108.363 28.082 22.215 Vibration 1 0.595 1.978 4.856 Vibration 2 0.607 1.938 3.194 Vibration 3 0.636 1.847 2.179 Vibration 4 0.654 1.791 1.857 Vibration 5 0.654 1.788 1.844 Vibration 6 0.701 1.649 1.346 Vibration 7 0.741 1.536 1.084 Vibration 8 0.777 1.442 0.915 Vibration 9 0.791 1.406 0.861 Vibration 10 0.865 1.228 0.633 Vibration 11 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.571858D-61 -61.242712 -141.016555 Total V=0 0.275364D+16 15.439908 35.551701 Vib (Bot) 0.265527D-74 -74.575891 -171.717335 Vib (Bot) 1 0.421598D+01 0.624898 1.438882 Vib (Bot) 2 0.178950D+01 0.252732 0.581938 Vib (Bot) 3 0.102397D+01 0.010285 0.023683 Vib (Bot) 4 0.844770D+00 -0.073262 -0.168691 Vib (Bot) 5 0.838078D+00 -0.076716 -0.176644 Vib (Bot) 6 0.602939D+00 -0.219727 -0.505939 Vib (Bot) 7 0.493581D+00 -0.306642 -0.706069 Vib (Bot) 8 0.427155D+00 -0.369415 -0.850609 Vib (Bot) 9 0.405921D+00 -0.391558 -0.901596 Vib (Bot) 10 0.319340D+00 -0.495747 -1.141499 Vib (Bot) 11 0.286107D+00 -0.543472 -1.251390 Vib (V=0) 0.127858D+03 2.106728 4.850921 Vib (V=0) 1 0.474552D+01 0.676284 1.557202 Vib (V=0) 2 0.235804D+01 0.372552 0.857832 Vib (V=0) 3 0.163952D+01 0.214717 0.494403 Vib (V=0) 4 0.148165D+01 0.170745 0.393156 Vib (V=0) 5 0.147590D+01 0.169056 0.389266 Vib (V=0) 6 0.128329D+01 0.108323 0.249423 Vib (V=0) 7 0.120258D+01 0.080115 0.184471 Vib (V=0) 8 0.115762D+01 0.063565 0.146364 Vib (V=0) 9 0.114403D+01 0.058437 0.134555 Vib (V=0) 10 0.109328D+01 0.038730 0.089180 Vib (V=0) 11 0.107607D+01 0.031841 0.073316 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504433D+08 7.702803 17.736360 Rotational 0.426949D+06 5.630376 12.964420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003288 0.000001091 -0.000003533 2 6 -0.000001604 -0.000000422 0.000000211 3 1 0.000000776 0.000000532 -0.000000855 4 1 -0.000000609 0.000000768 -0.000000165 5 1 0.000001025 -0.000000337 -0.000000406 6 6 -0.000004615 0.000003025 0.000000387 7 6 0.000004601 -0.000003096 0.000001817 8 6 -0.000002672 -0.000002245 -0.000001978 9 6 -0.000000916 0.000001545 0.000001855 10 6 0.000001379 -0.000001436 0.000000132 11 6 0.000000545 -0.000000985 -0.000000418 12 1 0.000000328 0.000000366 -0.000000654 13 1 0.000000263 -0.000000261 0.000000108 14 1 -0.000000254 -0.000001363 0.000000597 15 1 -0.000000330 -0.000001013 0.000001683 16 1 -0.000000383 0.000000244 0.000001320 17 5 -0.000000796 -0.000000741 0.000003833 18 1 -0.000000368 0.000001769 -0.000002159 19 1 -0.000000040 0.000002615 -0.000001325 20 1 0.000000380 -0.000000056 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004615 RMS 0.000001662 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003728 RMS 0.000000918 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 --- 0.00165 0.00262 0.00657 0.01534 0.01677 Eigenvalues --- 0.01713 0.02026 0.02113 0.02312 0.02436 Eigenvalues --- 0.02611 0.02791 0.02856 0.03408 0.03617 Eigenvalues --- 0.04523 0.04631 0.05708 0.08483 0.08802 Eigenvalues --- 0.10167 0.10927 0.11503 0.11823 0.12051 Eigenvalues --- 0.12362 0.12702 0.13080 0.15442 0.16430 Eigenvalues --- 0.18448 0.19179 0.19586 0.20651 0.23756 Eigenvalues --- 0.23948 0.25003 0.26601 0.28222 0.29411 Eigenvalues --- 0.32825 0.32999 0.33284 0.34161 0.35247 Eigenvalues --- 0.35463 0.35538 0.35729 0.36142 0.40670 Eigenvalues --- 0.40773 0.45336 0.45805 0.50187 Angle between quadratic step and forces= 72.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89383 -0.00000 0.00000 0.00001 0.00001 2.89383 R2 2.89347 0.00000 0.00000 0.00001 0.00001 2.89348 R3 2.95422 -0.00000 0.00000 -0.00001 -0.00001 2.95421 R4 2.06446 0.00000 0.00000 0.00000 0.00000 2.06447 R5 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R6 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R7 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 R8 2.64803 -0.00000 0.00000 -0.00001 -0.00001 2.64802 R9 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R10 2.62834 0.00000 0.00000 0.00001 0.00001 2.62834 R11 2.04544 0.00000 0.00000 0.00000 0.00000 2.04544 R12 2.62687 -0.00000 0.00000 -0.00001 -0.00001 2.62686 R13 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R14 2.63121 0.00000 0.00000 0.00001 0.00001 2.63121 R15 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R16 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R17 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R18 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R19 2.25538 0.00000 0.00000 0.00000 0.00000 2.25538 R20 2.25157 0.00000 0.00000 0.00000 0.00000 2.25158 A1 2.01182 -0.00000 0.00000 -0.00003 -0.00003 2.01179 A2 2.05382 -0.00000 0.00000 -0.00000 -0.00000 2.05382 A3 1.91586 0.00000 0.00000 -0.00001 -0.00001 1.91586 A4 1.63245 0.00000 0.00000 0.00005 0.00005 1.63250 A5 1.86924 0.00000 0.00000 -0.00000 -0.00000 1.86923 A6 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A7 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A8 1.95753 -0.00000 0.00000 -0.00000 -0.00000 1.95752 A9 1.94980 0.00000 0.00000 -0.00000 -0.00000 1.94980 A10 1.86509 0.00000 0.00000 0.00000 0.00000 1.86509 A11 1.88135 0.00000 0.00000 0.00000 0.00000 1.88136 A12 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A13 2.12850 -0.00000 0.00000 -0.00001 -0.00001 2.12850 A14 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A15 2.05894 0.00000 0.00000 0.00001 0.00001 2.05895 A16 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A17 2.09137 0.00000 0.00000 0.00001 0.00001 2.09138 A18 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08163 A19 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A20 2.08775 -0.00000 0.00000 -0.00001 -0.00001 2.08774 A21 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A22 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08608 A23 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A24 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09835 A25 2.09657 -0.00000 0.00000 0.00000 0.00000 2.09657 A26 2.09628 0.00000 0.00000 -0.00000 -0.00000 2.09627 A27 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A28 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A29 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A30 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A31 2.08724 0.00000 0.00000 0.00003 0.00003 2.08727 A32 2.10836 0.00000 0.00000 0.00001 0.00001 2.10836 A33 2.08460 -0.00000 0.00000 -0.00003 -0.00003 2.08457 D1 3.08299 -0.00000 0.00000 0.00004 0.00004 3.08303 D2 -1.12727 -0.00000 0.00000 0.00004 0.00004 -1.12723 D3 0.99462 -0.00000 0.00000 0.00004 0.00004 0.99466 D4 -1.29892 0.00000 0.00000 0.00008 0.00008 -1.29884 D5 0.77400 0.00000 0.00000 0.00008 0.00008 0.77409 D6 2.89590 0.00000 0.00000 0.00008 0.00008 2.89597 D7 0.97098 0.00000 0.00000 0.00007 0.00007 0.97105 D8 3.04390 0.00000 0.00000 0.00008 0.00008 3.04398 D9 -1.11739 0.00000 0.00000 0.00007 0.00007 -1.11732 D10 0.65455 0.00000 0.00000 0.00007 0.00007 0.65462 D11 -2.54194 0.00000 0.00000 0.00009 0.00009 -2.54185 D12 -1.49111 0.00000 0.00000 0.00006 0.00006 -1.49106 D13 1.59559 0.00000 0.00000 0.00008 0.00008 1.59567 D14 2.79170 -0.00000 0.00000 0.00004 0.00004 2.79174 D15 -0.40479 -0.00000 0.00000 0.00006 0.00006 -0.40472 D16 -0.54930 0.00000 0.00000 -0.00001 -0.00001 -0.54931 D17 2.67571 0.00000 0.00000 0.00000 0.00000 2.67571 D18 1.56285 -0.00000 0.00000 -0.00002 -0.00002 1.56283 D19 -1.49532 -0.00000 0.00000 -0.00000 -0.00000 -1.49533 D20 -2.79872 0.00000 0.00000 -0.00000 -0.00000 -2.79872 D21 0.42629 0.00000 0.00000 0.00001 0.00001 0.42630 D22 3.11844 0.00000 0.00000 0.00001 0.00001 3.11845 D23 -0.03763 0.00000 0.00000 0.00001 0.00001 -0.03761 D24 0.03067 -0.00000 0.00000 -0.00001 -0.00001 0.03066 D25 -3.12540 -0.00000 0.00000 -0.00001 -0.00001 -3.12541 D26 -3.11954 -0.00000 0.00000 -0.00001 -0.00001 -3.11956 D27 0.03596 -0.00000 0.00000 -0.00001 -0.00001 0.03595 D28 -0.03068 0.00000 0.00000 0.00001 0.00001 -0.03068 D29 3.12482 0.00000 0.00000 0.00001 0.00001 3.12483 D30 -0.01393 0.00000 0.00000 0.00001 0.00001 -0.01392 D31 3.12897 -0.00000 0.00000 0.00000 0.00000 3.12897 D32 -3.14112 0.00000 0.00000 0.00001 0.00001 -3.14112 D33 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D34 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D35 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D36 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D37 -0.00326 0.00000 0.00000 0.00000 0.00000 -0.00326 D38 0.00386 -0.00000 0.00000 -0.00001 -0.00001 0.00385 D39 -3.13944 -0.00000 0.00000 -0.00001 -0.00001 -3.13945 D40 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D41 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D42 0.01383 0.00000 0.00000 0.00000 0.00000 0.01383 D43 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D44 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12606 D45 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-3.850065D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5312 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5633 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0938 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4013 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4026 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0824 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3901 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0837 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3924 -DE/DX = 0.0 ! ! R15 R(9,14) 1.0834 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3879 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0843 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1935 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2685 -DE/DX = 0.0 ! ! A2 A(2,1,17) 117.6753 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.771 -DE/DX = 0.0 ! ! A4 A(6,1,17) 93.5326 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.0995 -DE/DX = 0.0 ! ! A6 A(17,1,20) 112.2843 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9777 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.158 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.7155 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.8618 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7937 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1187 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.9543 -DE/DX = 0.0 ! ! A14 A(1,6,11) 120.0052 -DE/DX = 0.0 ! ! A15 A(7,6,11) 117.9687 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.8989 -DE/DX = 0.0 ! ! A17 A(6,7,16) 119.827 -DE/DX = 0.0 ! ! A18 A(8,7,16) 119.269 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.3163 -DE/DX = 0.0 ! ! A20 A(7,8,15) 119.6191 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.0645 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.5239 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.249 -DE/DX = 0.0 ! ! A24 A(10,9,14) 120.2271 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.1247 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.1077 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.7675 -DE/DX = 0.0 ! ! A28 A(6,11,10) 121.1433 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.1115 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.7404 -DE/DX = 0.0 ! ! A31 A(1,17,18) 119.5901 -DE/DX = 0.0 ! ! A32 A(1,17,19) 120.8 -DE/DX = 0.0 ! ! A33 A(18,17,19) 119.4389 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.6423 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -64.588 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 56.9875 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -74.4226 -DE/DX = 0.0 ! ! D5 D(17,1,2,4) 44.3471 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) 165.9226 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 55.633 -DE/DX = 0.0 ! ! D8 D(20,1,2,4) 174.4027 -DE/DX = 0.0 ! ! D9 D(20,1,2,5) -64.0218 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 37.5027 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -145.6424 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -85.4345 -DE/DX = 0.0 ! ! D13 D(17,1,6,11) 91.4203 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 159.9525 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) -23.1927 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) -31.4727 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) 153.3068 -DE/DX = 0.0 ! ! D18 D(6,1,17,18) 89.5448 -DE/DX = 0.0 ! ! D19 D(6,1,17,19) -85.6757 -DE/DX = 0.0 ! ! D20 D(20,1,17,18) -160.3547 -DE/DX = 0.0 ! ! D21 D(20,1,17,19) 24.4248 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 178.6734 -DE/DX = 0.0 ! ! D23 D(1,6,7,16) -2.1558 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 1.7572 -DE/DX = 0.0 ! ! D25 D(11,6,7,16) -179.0721 -DE/DX = 0.0 ! ! D26 D(1,6,11,10) -178.7366 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 2.0605 -DE/DX = 0.0 ! ! D28 D(7,6,11,10) -1.7579 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) 179.0392 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.7978 -DE/DX = 0.0 ! ! D31 D(6,7,8,15) 179.2765 -DE/DX = 0.0 ! ! D32 D(16,7,8,9) -179.9732 -DE/DX = 0.0 ! ! D33 D(16,7,8,15) 0.1012 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) -0.2178 -DE/DX = 0.0 ! ! D35 D(7,8,9,14) 179.8879 -DE/DX = 0.0 ! ! D36 D(15,8,9,10) 179.7076 -DE/DX = 0.0 ! ! D37 D(15,8,9,14) -0.1868 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.221 -DE/DX = 0.0 ! ! D39 D(8,9,10,13) -179.8767 -DE/DX = 0.0 ! ! D40 D(14,9,10,11) -179.8846 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) 0.0177 -DE/DX = 0.0 ! ! D42 D(9,10,11,6) 0.7922 -DE/DX = 0.0 ! ! D43 D(9,10,11,12) 179.9901 -DE/DX = 0.0 ! ! D44 D(13,10,11,6) -179.1104 -DE/DX = 0.0 ! ! D45 D(13,10,11,12) 0.0876 -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 0.369245D+00 0.938528D+00 0.313059D+01 x -0.277151D+00 -0.704448D+00 -0.234979D+01 y -0.202613D+00 -0.514990D+00 -0.171782D+01 z 0.135932D+00 0.345504D+00 0.115248D+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 0.109814D+03 0.162728D+02 0.181059D+02 aniso 0.526179D+02 0.779718D+01 0.867553D+01 xx 0.132429D+03 0.196239D+02 0.218346D+02 yx -0.192670D+00 -0.285508D-01 -0.317670D-01 yy 0.978442D+02 0.144990D+02 0.161323D+02 zx 0.180733D+02 0.267819D+01 0.297989D+01 zy 0.145670D+02 0.215860D+01 0.240177D+01 zz 0.991696D+02 0.146954D+02 0.163509D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.44048979 -0.14434512 0.33988371 6 2.29312881 2.03219177 0.79226104 1 4.04418205 1.69606448 -0.24899535 1 1.54497924 3.83960017 0.13723206 1 2.77483421 2.22310429 2.79327530 6 -2.04165336 0.01909013 1.81785985 6 -3.27152587 2.32570435 2.24097842 6 -5.55163798 2.42026660 3.54493293 6 -6.66752811 0.21165877 4.42655719 6 -5.49053990 -2.10034863 3.98773584 6 -3.21523970 -2.19311576 2.68653441 1 -2.30872687 -4.00001166 2.35162058 1 -6.34657079 -3.83351553 4.66374242 1 -8.44198964 0.28803629 5.44505107 1 -6.45782755 4.22784634 3.86937580 1 -2.43063997 4.06518955 1.56947681 5 -0.91632732 -0.26893914 -2.28136372 1 -1.38550944 1.64149371 -3.38446687 1 -1.63051482 -2.23366304 -3.11764863 1 1.33153984 -1.93648126 0.84613535 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.369245D+00 0.938528D+00 0.313059D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.369245D+00 0.938528D+00 0.313059D+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 0.109814D+03 0.162728D+02 0.181059D+02 aniso 0.526179D+02 0.779718D+01 0.867553D+01 xx 0.120001D+03 0.177823D+02 0.197855D+02 yx 0.218679D+01 0.324049D+00 0.360553D+00 yy 0.107965D+03 0.159988D+02 0.178011D+02 zx -0.287669D+02 -0.426282D+01 -0.474302D+01 zy -0.148698D+01 -0.220348D+00 -0.245171D+00 zz 0.101476D+03 0.150373D+02 0.167312D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\13-Aug -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H11B (S)-1-phenylethylborane\\0,1\C,0.0251050126,-0.22 84376365,0.1992585415\C,0.0753593419,0.2433681376,1.6552451115\H,1.087 532899,0.1280433572,2.0503070701\H,-0.1852684208,1.2987014905,1.755297 5706\H,-0.5999060114,-0.3356118929,2.2918246375\C,-1.3605852638,-0.194 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THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 56 minutes 40.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 34.2 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 13 08:24:03 2025.