Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272967/Gau-6031.inp" -scrdir="/scratch/webmo-1704971/272967/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6032. 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 12-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 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.57 B17 1.12 B18 1.12 B19 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.47122 A16 120. A17 120. A18 109.47122 D1 120. D2 -120. D3 -180. D4 -177.23532 D5 180. D6 0. D7 0. D8 0. D9 -180. D10 -180. D11 -180. D12 -180. D13 180. D14 60. D15 73.81472 D16 -106.18528 D17 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,17) 1.57 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.4245 estimate D2E/DX2 ! ! R9 R(6,11) 1.4245 estimate D2E/DX2 ! ! R10 R(7,8) 1.4245 estimate D2E/DX2 ! ! R11 R(7,16) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.4245 estimate D2E/DX2 ! ! R13 R(8,15) 1.09 estimate D2E/DX2 ! ! R14 R(9,10) 1.4245 estimate D2E/DX2 ! ! R15 R(9,14) 1.09 estimate D2E/DX2 ! ! R16 R(10,11) 1.4245 estimate D2E/DX2 ! ! R17 R(10,13) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.09 estimate D2E/DX2 ! ! R19 R(17,18) 1.12 estimate D2E/DX2 ! ! R20 R(17,19) 1.12 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,11) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(6,7,16) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,16) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(7,8,15) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,15) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,14) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(9,10,13) 120.0 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0 estimate D2E/DX2 ! ! A28 A(6,11,10) 120.0 estimate D2E/DX2 ! ! A29 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A30 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A31 A(1,17,18) 120.0 estimate D2E/DX2 ! ! A32 A(1,17,19) 120.0 estimate D2E/DX2 ! ! A33 A(18,17,19) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(17,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(17,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(20,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(20,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -177.2353 estimate D2E/DX2 ! ! D11 D(2,1,6,11) 2.7647 estimate D2E/DX2 ! ! D12 D(17,1,6,7) -57.2353 estimate D2E/DX2 ! ! D13 D(17,1,6,11) 122.7647 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 62.7647 estimate D2E/DX2 ! ! D15 D(20,1,6,11) -117.2353 estimate D2E/DX2 ! ! D16 D(2,1,17,18) 73.8147 estimate D2E/DX2 ! ! D17 D(2,1,17,19) -106.1853 estimate D2E/DX2 ! ! D18 D(6,1,17,18) -46.1853 estimate D2E/DX2 ! ! D19 D(6,1,17,19) 133.8147 estimate D2E/DX2 ! ! D20 D(20,1,17,18) -166.1853 estimate D2E/DX2 ! ! D21 D(20,1,17,19) 13.8147 estimate D2E/DX2 ! ! D22 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D23 D(1,6,7,16) 0.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 0.0 estimate D2E/DX2 ! ! D25 D(11,6,7,16) -180.0 estimate D2E/DX2 ! ! D26 D(1,6,11,10) 180.0 estimate D2E/DX2 ! ! D27 D(1,6,11,12) 0.0 estimate D2E/DX2 ! ! D28 D(7,6,11,10) 0.0 estimate D2E/DX2 ! ! D29 D(7,6,11,12) -180.0 estimate D2E/DX2 ! ! D30 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,15) 180.0 estimate D2E/DX2 ! ! D32 D(16,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(16,7,8,15) 0.0 estimate D2E/DX2 ! ! D34 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,14) 180.0 estimate D2E/DX2 ! ! D36 D(15,8,9,10) -180.0 estimate D2E/DX2 ! ! D37 D(15,8,9,14) 0.0 estimate D2E/DX2 ! ! D38 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D39 D(8,9,10,13) 180.0 estimate D2E/DX2 ! ! D40 D(14,9,10,11) 180.0 estimate D2E/DX2 ! ! D41 D(14,9,10,13) 0.0 estimate D2E/DX2 ! ! D42 D(9,10,11,6) 0.0 estimate D2E/DX2 ! ! D43 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D44 D(13,10,11,6) 180.0 estimate D2E/DX2 ! ! D45 D(13,10,11,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 6 0 -1.712703 -0.059504 -1.912496 8 6 0 -3.055734 -0.059504 -2.387329 9 6 0 -4.137989 0.000000 -1.463000 10 6 0 -3.877212 0.059504 -0.063838 11 6 0 -2.534181 0.059504 0.410996 12 1 0 -2.334639 0.105035 1.481608 13 1 0 -4.705333 0.105035 0.643441 14 1 0 -5.165651 0.000000 -1.826333 15 1 0 -3.255275 -0.105035 -3.457941 16 1 0 -0.884582 -0.105035 -2.619774 17 5 0 0.740105 -1.281900 -0.523333 18 1 0 0.242446 -2.282939 -0.455095 19 1 0 1.765737 -1.195337 -0.964905 20 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 C 2.567982 3.854428 4.698264 4.110884 4.085038 8 C 3.878194 4.976441 5.923466 5.076670 5.055764 9 C 4.389000 5.112823 6.165724 5.025812 5.025812 10 C 3.878194 4.196262 5.284987 3.983941 4.010439 11 C 2.567982 2.774935 3.862297 2.645483 2.685220 12 H 2.767081 2.337730 3.390274 2.027150 2.117370 13 H 4.750285 4.791138 5.870740 4.446589 4.488438 14 H 5.479000 6.165724 7.229629 6.028425 6.028425 15 H 4.750285 5.965506 6.862787 6.103183 6.072472 16 H 2.767081 4.254085 4.911844 4.646075 4.605660 17 B 1.570000 2.539363 2.759469 3.489718 2.759469 18 H 2.340449 3.041544 3.374990 4.025116 2.841561 19 H 2.340449 3.289560 3.193803 4.215658 3.676475 20 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 C 2.467306 2.849000 2.467306 1.424500 0.000000 11 C 1.424500 2.467306 2.849000 2.467306 1.424500 12 H 2.184034 3.454536 3.939000 3.454536 2.184034 13 H 3.454536 3.939000 3.454536 2.184034 1.090000 14 H 3.939000 3.454536 2.184034 1.090000 2.184034 15 H 3.454536 2.184034 1.090000 2.184034 3.454536 16 H 2.184034 1.090000 2.184034 3.454536 3.939000 17 B 2.539363 3.072505 4.401946 5.130501 4.830126 18 H 2.843606 3.300043 4.422124 5.041418 4.755177 19 H 3.462095 3.779892 5.153639 6.044081 5.850592 20 H 2.163046 2.873826 4.211873 4.862177 4.478912 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 2.184034 2.514500 0.000000 14 H 3.454536 4.355242 2.514500 0.000000 15 H 3.939000 5.029000 4.355242 2.514500 0.000000 16 H 3.454536 4.355242 5.029000 4.355242 2.514500 17 B 3.659683 3.923956 5.739141 6.182154 5.095095 18 H 3.734542 4.011808 5.602653 6.028235 5.098471 19 H 4.685832 4.948685 6.793563 7.086256 5.710915 20 H 3.252638 3.483351 5.373026 5.932027 4.977230 16 17 18 19 20 16 H 0.000000 17 B 2.901669 0.000000 18 H 3.270977 1.120000 0.000000 19 H 3.309311 1.120000 1.939897 0.000000 20 H 2.834985 2.189490 3.185826 2.505536 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 -1.747363 0.255513 -0.356240 2 6 0 -2.413951 -1.117659 -0.152134 3 1 0 -3.492875 -1.019173 -0.271809 4 1 0 -2.029282 -1.821563 -0.890138 5 1 0 -2.191500 -1.484163 0.850009 6 6 0 -0.223010 0.116367 -0.187159 7 6 0 0.611070 1.268035 -0.271838 8 6 0 2.021096 1.139325 -0.115438 9 6 0 2.597042 -0.141053 0.125641 10 6 0 1.762961 -1.292721 0.210321 11 6 0 0.352935 -1.164011 0.053920 12 1 0 -0.285287 -2.045245 0.118715 13 1 0 2.203664 -2.272442 0.394790 14 1 0 3.675966 -0.239539 0.245316 15 1 0 2.659318 2.020560 -0.180233 16 1 0 0.170368 2.247756 -0.456308 17 5 0 -2.301427 1.269392 0.706756 18 1 0 -1.975870 1.193715 1.775721 19 1 0 -3.022240 2.068345 0.396107 20 1 0 -1.969813 0.622016 -1.358384 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2984017 1.2046838 0.9373300 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 395.4433950866 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= 2.52D-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) = -336.385148927 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0055 ********************************************************************** 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 -- -10.19318 -10.18509 -10.18446 -10.18286 -10.18189 Alpha occ. eigenvalues -- -10.17949 -10.17186 -10.16325 -6.73398 -0.85059 Alpha occ. eigenvalues -- -0.79007 -0.74398 -0.72307 -0.64298 -0.60498 Alpha occ. eigenvalues -- -0.57698 -0.51813 -0.50304 -0.46812 -0.45398 Alpha occ. eigenvalues -- -0.43925 -0.43267 -0.42001 -0.38520 -0.37783 Alpha occ. eigenvalues -- -0.36485 -0.35656 -0.34161 -0.32936 -0.31572 Alpha occ. eigenvalues -- -0.25471 -0.24367 Alpha virt. eigenvalues -- -0.06305 -0.02392 -0.01640 0.00077 0.01602 Alpha virt. eigenvalues -- 0.01973 0.02789 0.03541 0.03794 0.04258 Alpha virt. eigenvalues -- 0.05743 0.06302 0.06576 0.06668 0.08241 Alpha virt. eigenvalues -- 0.09134 0.09221 0.09769 0.10094 0.10754 Alpha virt. eigenvalues -- 0.11524 0.12066 0.13404 0.13857 0.14373 Alpha virt. eigenvalues -- 0.14869 0.15001 0.15548 0.16473 0.16530 Alpha virt. eigenvalues -- 0.17431 0.18266 0.18802 0.19027 0.19759 Alpha virt. eigenvalues -- 0.20366 0.20987 0.21322 0.21690 0.22212 Alpha virt. eigenvalues -- 0.22246 0.22606 0.23452 0.23949 0.24351 Alpha virt. eigenvalues -- 0.24574 0.24931 0.25902 0.26083 0.27058 Alpha virt. eigenvalues -- 0.27868 0.29003 0.29466 0.31282 0.31968 Alpha virt. eigenvalues -- 0.33248 0.33526 0.34752 0.38304 0.41522 Alpha virt. eigenvalues -- 0.42033 0.43276 0.44409 0.45846 0.47345 Alpha virt. eigenvalues -- 0.47922 0.48725 0.50828 0.51079 0.51570 Alpha virt. eigenvalues -- 0.52001 0.52406 0.53471 0.54382 0.55086 Alpha virt. eigenvalues -- 0.55750 0.57070 0.58126 0.59356 0.59893 Alpha virt. eigenvalues -- 0.60573 0.61565 0.62094 0.63524 0.63818 Alpha virt. eigenvalues -- 0.64190 0.64540 0.65548 0.66385 0.67092 Alpha virt. eigenvalues -- 0.68350 0.69437 0.70597 0.71084 0.72084 Alpha virt. eigenvalues -- 0.73700 0.74849 0.75903 0.76832 0.77563 Alpha virt. eigenvalues -- 0.78109 0.79275 0.80025 0.81294 0.82096 Alpha virt. eigenvalues -- 0.82709 0.83360 0.84763 0.86188 0.86856 Alpha virt. eigenvalues -- 0.87808 0.89718 0.90909 0.93996 0.97732 Alpha virt. eigenvalues -- 0.99659 1.02069 1.04652 1.05684 1.07017 Alpha virt. eigenvalues -- 1.08658 1.12746 1.15062 1.15615 1.17737 Alpha virt. eigenvalues -- 1.20745 1.22011 1.22186 1.25327 1.27213 Alpha virt. eigenvalues -- 1.27486 1.29394 1.30982 1.32393 1.32434 Alpha virt. eigenvalues -- 1.33247 1.33843 1.37144 1.38159 1.41201 Alpha virt. eigenvalues -- 1.44096 1.45015 1.48205 1.49382 1.52567 Alpha virt. eigenvalues -- 1.53831 1.55212 1.58459 1.60368 1.62393 Alpha virt. eigenvalues -- 1.66894 1.67260 1.72682 1.73806 1.75614 Alpha virt. eigenvalues -- 1.76200 1.78487 1.84218 1.85927 1.89197 Alpha virt. eigenvalues -- 1.93670 1.94686 1.96048 1.97208 1.97847 Alpha virt. eigenvalues -- 2.00481 2.05351 2.06866 2.11640 2.12298 Alpha virt. eigenvalues -- 2.17288 2.21489 2.21869 2.24485 2.27320 Alpha virt. eigenvalues -- 2.28381 2.30688 2.30819 2.31609 2.36693 Alpha virt. eigenvalues -- 2.38489 2.40557 2.45065 2.47008 2.50941 Alpha virt. eigenvalues -- 2.53140 2.59043 2.62746 2.63607 2.64676 Alpha virt. eigenvalues -- 2.67385 2.71062 2.72159 2.74980 2.75775 Alpha virt. eigenvalues -- 2.75980 2.79101 2.82664 2.83255 2.84373 Alpha virt. eigenvalues -- 2.87829 2.88631 2.91047 2.92832 2.94187 Alpha virt. eigenvalues -- 2.96033 3.00450 3.06353 3.08401 3.09518 Alpha virt. eigenvalues -- 3.12663 3.15671 3.19594 3.20933 3.24020 Alpha virt. eigenvalues -- 3.25119 3.27407 3.29684 3.32024 3.32623 Alpha virt. eigenvalues -- 3.33032 3.35173 3.35371 3.39314 3.39852 Alpha virt. eigenvalues -- 3.42119 3.44080 3.47476 3.49229 3.52355 Alpha virt. eigenvalues -- 3.53479 3.54714 3.55405 3.56055 3.57755 Alpha virt. eigenvalues -- 3.58801 3.61336 3.63208 3.64277 3.64662 Alpha virt. eigenvalues -- 3.68568 3.71178 3.73249 3.73466 3.74893 Alpha virt. eigenvalues -- 3.76449 3.77446 3.80224 3.81991 3.89141 Alpha virt. eigenvalues -- 3.90203 3.92235 3.94240 3.97661 4.05922 Alpha virt. eigenvalues -- 4.06465 4.11785 4.16519 4.18689 4.24062 Alpha virt. eigenvalues -- 4.30456 4.46060 4.48928 4.54534 4.59371 Alpha virt. eigenvalues -- 4.76234 4.82698 5.17191 14.81058 23.68337 Alpha virt. eigenvalues -- 23.87269 23.92024 23.96519 24.00860 24.04550 Alpha virt. eigenvalues -- 24.06778 24.17191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.485834 -0.663508 -0.048002 0.042375 -0.035732 -1.677240 2 C -0.663508 5.674213 0.395429 0.385015 0.422836 0.578191 3 H -0.048002 0.395429 0.561574 -0.026571 -0.025348 0.028295 4 H 0.042375 0.385015 -0.026571 0.573278 -0.037996 -0.136035 5 H -0.035732 0.422836 -0.025348 -0.037996 0.559575 -0.035157 6 C -1.677240 0.578191 0.028295 -0.136035 -0.035157 7.225887 7 C -0.112699 -0.109815 0.004690 -0.032598 0.028642 -0.111240 8 C -0.167857 -0.003668 0.001097 -0.002328 0.001183 0.161561 9 C 0.048884 -0.002323 -0.000258 0.000374 0.000270 -0.453821 10 C 0.145220 -0.052879 0.001229 0.030226 -0.006361 0.038211 11 C 0.665179 -0.065856 -0.008144 0.080415 -0.015177 -0.523615 12 H 0.029704 -0.026096 0.000662 -0.001895 -0.002653 -0.102351 13 H 0.000648 0.000404 -0.000002 0.000058 0.000034 0.022932 14 H -0.000174 0.000287 -0.000000 0.000001 0.000001 -0.000569 15 H 0.001935 -0.000060 -0.000000 -0.000000 -0.000000 0.019003 16 H 0.027109 -0.002929 -0.000033 0.000046 0.000057 -0.060228 17 B 0.295793 -0.023914 -0.010436 0.009160 -0.001330 -0.032190 18 H -0.120652 0.024214 0.000629 -0.000326 0.002216 -0.002188 19 H -0.110920 0.016516 0.000710 -0.000458 0.000496 0.044918 20 H 0.441370 -0.049232 -0.003541 -0.011010 0.009516 -0.095813 7 8 9 10 11 12 1 C -0.112699 -0.167857 0.048884 0.145220 0.665179 0.029704 2 C -0.109815 -0.003668 -0.002323 -0.052879 -0.065856 -0.026096 3 H 0.004690 0.001097 -0.000258 0.001229 -0.008144 0.000662 4 H -0.032598 -0.002328 0.000374 0.030226 0.080415 -0.001895 5 H 0.028642 0.001183 0.000270 -0.006361 -0.015177 -0.002653 6 C -0.111240 0.161561 -0.453821 0.038211 -0.523615 -0.102351 7 C 6.495511 0.355756 0.168224 -0.417201 -0.587357 0.016435 8 C 0.355756 5.263613 0.384139 0.152245 -0.312657 -0.000885 9 C 0.168224 0.384139 5.089024 0.273952 0.266024 0.022274 10 C -0.417201 0.152245 0.273952 5.771189 0.041833 -0.024249 11 C -0.587357 -0.312657 0.266024 0.041833 6.749242 0.412461 12 H 0.016435 -0.000885 0.022274 -0.024249 0.412461 0.583380 13 H -0.006115 0.021570 -0.058465 0.410012 -0.058358 -0.004715 14 H 0.030618 -0.076882 0.420806 -0.067152 0.027234 -0.000394 15 H -0.057138 0.414869 -0.059005 0.021766 -0.008433 0.000093 16 H 0.397481 -0.065184 0.012500 -0.001533 0.020203 -0.000405 17 B 0.001735 -0.003754 0.003316 0.002888 0.027833 -0.000137 18 H 0.065952 0.003498 0.002738 -0.009231 -0.028280 0.000007 19 H 0.010795 -0.000928 -0.000068 -0.000734 -0.015573 -0.000018 20 H 0.003148 0.005730 -0.000115 0.000744 -0.005462 0.000227 13 14 15 16 17 18 1 C 0.000648 -0.000174 0.001935 0.027109 0.295793 -0.120652 2 C 0.000404 0.000287 -0.000060 -0.002929 -0.023914 0.024214 3 H -0.000002 -0.000000 -0.000000 -0.000033 -0.010436 0.000629 4 H 0.000058 0.000001 -0.000000 0.000046 0.009160 -0.000326 5 H 0.000034 0.000001 -0.000000 0.000057 -0.001330 0.002216 6 C 0.022932 -0.000569 0.019003 -0.060228 -0.032190 -0.002188 7 C -0.006115 0.030618 -0.057138 0.397481 0.001735 0.065952 8 C 0.021570 -0.076882 0.414869 -0.065184 -0.003754 0.003498 9 C -0.058465 0.420806 -0.059005 0.012500 0.003316 0.002738 10 C 0.410012 -0.067152 0.021766 -0.001533 0.002888 -0.009231 11 C -0.058358 0.027234 -0.008433 0.020203 0.027833 -0.028280 12 H -0.004715 -0.000394 0.000093 -0.000405 -0.000137 0.000007 13 H 0.587956 -0.004827 -0.000376 0.000091 0.000208 0.000002 14 H -0.004827 0.588252 -0.004895 -0.000383 -0.000298 -0.000000 15 H -0.000376 -0.004895 0.587657 -0.005060 -0.000165 0.000007 16 H 0.000091 -0.000383 -0.005060 0.582382 0.001985 0.000321 17 B 0.000208 -0.000298 -0.000165 0.001985 3.768988 0.463939 18 H 0.000002 -0.000000 0.000007 0.000321 0.463939 0.637624 19 H -0.000001 0.000000 -0.000002 -0.000747 0.450149 -0.018676 20 H 0.000019 -0.000000 0.000001 0.001911 -0.038551 0.004643 19 20 1 C -0.110920 0.441370 2 C 0.016516 -0.049232 3 H 0.000710 -0.003541 4 H -0.000458 -0.011010 5 H 0.000496 0.009516 6 C 0.044918 -0.095813 7 C 0.010795 0.003148 8 C -0.000928 0.005730 9 C -0.000068 -0.000115 10 C -0.000734 0.000744 11 C -0.015573 -0.005462 12 H -0.000018 0.000227 13 H -0.000001 0.000019 14 H 0.000000 -0.000000 15 H -0.000002 0.000001 16 H -0.000747 0.001911 17 B 0.450149 -0.038551 18 H -0.018676 0.004643 19 H 0.647070 -0.004332 20 H -0.004332 0.631444 Mulliken charges: 1 1 C -0.247264 2 C -0.496827 3 H 0.128018 4 H 0.128268 5 H 0.134929 6 C 1.111447 7 C -0.144823 8 C -0.131117 9 C -0.118469 10 C -0.310175 11 C -0.661512 12 H 0.098555 13 H 0.088926 14 H 0.088376 15 H 0.089804 16 H 0.092416 17 B 0.084784 18 H -0.026442 19 H -0.018198 20 H 0.109303 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.137960 2 C -0.105612 6 C 1.111447 7 C -0.052407 8 C -0.041313 9 C -0.030094 10 C -0.221249 11 C -0.562956 17 B 0.040144 Electronic spatial extent (au): = 1283.8964 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2337 Y= -0.3881 Z= -0.3328 Tot= 0.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7114 YY= -53.0299 ZZ= -60.5066 XY= 1.8079 XZ= 1.3791 YZ= -1.7385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7046 YY= 2.3861 ZZ= -5.0907 XY= 1.8079 XZ= 1.3791 YZ= -1.7385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9590 YYY= -7.0692 ZZZ= -5.7856 XYY= 11.3018 XXY= -6.8586 XXZ= -0.1949 XZZ= -2.4899 YZZ= -3.5243 YYZ= -2.5648 XYZ= 0.2384 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1208.2927 YYYY= -472.5559 ZZZZ= -141.5338 XXXY= 31.5482 XXXZ= 17.2104 YYYX= 21.1705 YYYZ= -13.3745 ZZZX= 12.4709 ZZZY= -6.7847 XXYY= -299.1608 XXZZ= -250.1758 YYZZ= -111.6213 XXYZ= -10.3446 YYXZ= 8.1415 ZZXY= 7.6047 N-N= 3.954433950866D+02 E-N=-1.569520283282D+03 KE= 3.345322989450D+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 -0.017179078 -0.005710060 -0.004741183 2 6 0.011726658 -0.001128767 -0.005822613 3 1 -0.000112742 0.000572706 0.004859159 4 1 0.002504240 0.000237630 0.003775095 5 1 0.001775404 0.000368056 0.004360403 6 6 -0.006660468 0.004019369 -0.001277080 7 6 -0.025848845 0.000840423 0.013511397 8 6 0.005573262 0.000804876 0.023181297 9 6 0.020783154 0.000132803 0.008145171 10 6 0.018312918 -0.001242096 -0.017012696 11 6 -0.013405130 -0.001695962 -0.026678401 12 1 -0.005347628 -0.000343254 -0.008503189 13 1 0.003415302 -0.000111657 -0.003078930 14 1 0.004595422 0.000016136 0.001497110 15 1 0.000769968 0.000142195 0.004599626 16 1 -0.002946169 0.001012001 0.002226775 17 5 -0.017247020 0.031530120 0.012082100 18 1 -0.017462871 -0.035390273 0.004248355 19 1 0.037375964 0.001680431 -0.015772404 20 1 -0.000622340 0.004265321 0.000400009 ------------------------------------------------------------------- Cartesian Forces: Max 0.037375964 RMS 0.012215873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040575319 RMS 0.010172816 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 --- 0.00237 0.00237 0.00369 0.00369 0.01154 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04748 0.05023 Eigenvalues --- 0.05720 0.05720 0.06060 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16832 0.17932 Eigenvalues --- 0.22000 0.22000 0.23483 0.25000 0.26018 Eigenvalues --- 0.28519 0.28519 0.31564 0.31564 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-3.05368036D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12281184 RMS(Int)= 0.00495144 Iteration 2 RMS(Cart)= 0.00760551 RMS(Int)= 0.00030112 Iteration 3 RMS(Cart)= 0.00003175 RMS(Int)= 0.00030052 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00717 0.00000 0.02271 0.02271 2.93289 R2 2.91018 0.00185 0.00000 0.00584 0.00584 2.91602 R3 2.96687 0.00285 0.00000 0.00980 0.00980 2.97667 R4 2.05980 0.00306 0.00000 0.00807 0.00807 2.06787 R5 2.05980 0.00151 0.00000 0.00400 0.00400 2.06380 R6 2.05980 0.00027 0.00000 0.00072 0.00072 2.06052 R7 2.05980 0.00032 0.00000 0.00083 0.00083 2.06063 R8 2.69191 -0.02176 0.00000 -0.04812 -0.04808 2.64383 R9 2.69191 -0.02024 0.00000 -0.04455 -0.04453 2.64738 R10 2.69191 -0.02929 0.00000 -0.06551 -0.06549 2.62643 R11 2.05980 -0.00373 0.00000 -0.00984 -0.00984 2.04996 R12 2.69191 -0.03104 0.00000 -0.06982 -0.06983 2.62208 R13 2.05980 -0.00466 0.00000 -0.01232 -0.01232 2.04748 R14 2.69191 -0.03112 0.00000 -0.06979 -0.06983 2.62209 R15 2.05980 -0.00483 0.00000 -0.01276 -0.01276 2.04704 R16 2.69191 -0.02688 0.00000 -0.05975 -0.05977 2.63214 R17 2.05980 -0.00460 0.00000 -0.01214 -0.01214 2.04766 R18 2.05980 -0.00935 0.00000 -0.02468 -0.02468 2.03512 R19 2.11649 0.03965 0.00000 0.11454 0.11454 2.23103 R20 2.11649 0.04058 0.00000 0.11721 0.11721 2.23370 A1 1.91063 0.02230 0.00000 0.12306 0.12371 2.03434 A2 1.91063 -0.01031 0.00000 -0.03643 -0.03766 1.87297 A3 1.91063 -0.00543 0.00000 -0.03849 -0.03822 1.87241 A4 1.91063 -0.00575 0.00000 -0.01415 -0.01437 1.89626 A5 1.91063 -0.00708 0.00000 -0.04170 -0.04106 1.86957 A6 1.91063 0.00627 0.00000 0.00772 0.00613 1.91676 A7 1.91063 0.00446 0.00000 0.02057 0.02037 1.93101 A8 1.91063 0.00380 0.00000 0.02021 0.01990 1.93054 A9 1.91063 0.00517 0.00000 0.02970 0.02929 1.93992 A10 1.91063 -0.00518 0.00000 -0.03231 -0.03239 1.87825 A11 1.91063 -0.00493 0.00000 -0.02641 -0.02670 1.88393 A12 1.91063 -0.00333 0.00000 -0.01176 -0.01226 1.89837 A13 2.09440 -0.01220 0.00000 -0.04392 -0.04395 2.05045 A14 2.09440 0.02469 0.00000 0.08757 0.08754 2.18194 A15 2.09440 -0.01249 0.00000 -0.04365 -0.04360 2.05079 A16 2.09440 0.00718 0.00000 0.02818 0.02823 2.12263 A17 2.09440 -0.00338 0.00000 -0.01301 -0.01305 2.08135 A18 2.09440 -0.00380 0.00000 -0.01517 -0.01520 2.07919 A19 2.09440 0.00085 0.00000 0.00106 0.00107 2.09546 A20 2.09440 -0.00034 0.00000 -0.00007 -0.00007 2.09432 A21 2.09440 -0.00051 0.00000 -0.00099 -0.00099 2.09340 A22 2.09440 -0.00222 0.00000 -0.01159 -0.01165 2.08275 A23 2.09440 0.00099 0.00000 0.00515 0.00518 2.09958 A24 2.09440 0.00123 0.00000 0.00644 0.00646 2.10086 A25 2.09440 0.00272 0.00000 0.00960 0.00955 2.10395 A26 2.09440 -0.00149 0.00000 -0.00546 -0.00543 2.08897 A27 2.09440 -0.00124 0.00000 -0.00415 -0.00412 2.09027 A28 2.09440 0.00396 0.00000 0.01640 0.01640 2.11079 A29 2.09440 0.00183 0.00000 0.01179 0.01179 2.10619 A30 2.09440 -0.00579 0.00000 -0.02819 -0.02819 2.06620 A31 2.09440 -0.00193 0.00000 -0.01013 -0.01036 2.08404 A32 2.09440 0.00245 0.00000 0.01287 0.01265 2.10704 A33 2.09440 -0.00052 0.00000 -0.00274 -0.00296 2.09144 D1 3.14159 -0.00015 0.00000 0.01365 0.01375 -3.12784 D2 -1.04720 -0.00143 0.00000 -0.00095 -0.00102 -1.04822 D3 1.04720 -0.00001 0.00000 0.01521 0.01531 1.06251 D4 1.04720 -0.00045 0.00000 -0.02207 -0.02156 1.02564 D5 3.14159 -0.00173 0.00000 -0.03667 -0.03633 3.10526 D6 -1.04720 -0.00031 0.00000 -0.02051 -0.02000 -1.06720 D7 -1.04720 0.00151 0.00000 0.01436 0.01392 -1.03328 D8 1.04720 0.00023 0.00000 -0.00024 -0.00085 1.04635 D9 3.14159 0.00165 0.00000 0.01592 0.01548 -3.12611 D10 -3.09334 0.00107 0.00000 -0.02675 -0.02736 -3.12070 D11 0.04825 0.00092 0.00000 -0.03035 -0.03105 0.01720 D12 -0.99894 -0.00142 0.00000 -0.00467 -0.00431 -1.00325 D13 2.14265 -0.00157 0.00000 -0.00827 -0.00799 2.13466 D14 1.09545 -0.00160 0.00000 -0.02942 -0.02905 1.06640 D15 -2.04614 -0.00175 0.00000 -0.03303 -0.03274 -2.07888 D16 1.28831 0.00782 0.00000 0.03088 0.03065 1.31896 D17 -1.85328 0.00917 0.00000 0.07027 0.07004 -1.78324 D18 -0.80609 -0.00966 0.00000 -0.08886 -0.08861 -0.89469 D19 2.33551 -0.00831 0.00000 -0.04947 -0.04923 2.28628 D20 -2.90048 -0.00131 0.00000 -0.03384 -0.03386 -2.93435 D21 0.24111 0.00004 0.00000 0.00554 0.00552 0.24663 D22 3.14159 -0.00021 0.00000 -0.00453 -0.00438 3.13722 D23 0.00000 -0.00053 0.00000 -0.01123 -0.01108 -0.01108 D24 -0.00000 -0.00006 0.00000 -0.00093 -0.00097 -0.00097 D25 -3.14159 -0.00038 0.00000 -0.00762 -0.00768 3.13391 D26 3.14159 0.00019 0.00000 0.00417 0.00427 -3.13733 D27 0.00000 0.00012 0.00000 0.00271 0.00276 0.00276 D28 0.00000 0.00004 0.00000 0.00057 0.00058 0.00058 D29 -3.14159 -0.00003 0.00000 -0.00089 -0.00092 3.14067 D30 0.00000 0.00004 0.00000 0.00077 0.00082 0.00082 D31 3.14159 -0.00005 0.00000 -0.00108 -0.00106 3.14053 D32 3.14159 0.00036 0.00000 0.00746 0.00752 -3.13407 D33 -0.00000 0.00027 0.00000 0.00561 0.00563 0.00563 D34 0.00000 -0.00001 0.00000 -0.00025 -0.00025 -0.00025 D35 3.14159 -0.00005 0.00000 -0.00098 -0.00100 3.14060 D36 -3.14159 0.00008 0.00000 0.00161 0.00164 -3.13995 D37 0.00000 0.00004 0.00000 0.00088 0.00089 0.00089 D38 -0.00000 -0.00001 0.00000 -0.00011 -0.00014 -0.00014 D39 3.14159 -0.00004 0.00000 -0.00067 -0.00068 3.14092 D40 3.14159 0.00003 0.00000 0.00062 0.00061 -3.14098 D41 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D42 -0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 D43 3.14159 0.00007 0.00000 0.00141 0.00143 -3.14016 D44 3.14159 0.00002 0.00000 0.00051 0.00050 -3.14109 D45 -0.00000 0.00009 0.00000 0.00197 0.00197 0.00197 Item Value Threshold Converged? Maximum Force 0.040575 0.000450 NO RMS Force 0.010173 0.000300 NO Maximum Displacement 0.446848 0.001800 NO RMS Displacement 0.124442 0.001200 NO Predicted change in Energy=-1.697224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059809 0.000104 0.031563 2 6 0 0.161804 0.017726 1.567578 3 1 0 1.228294 0.028105 1.802538 4 1 0 -0.282093 0.910380 2.009227 5 1 0 -0.277369 -0.862251 2.038565 6 6 0 -1.524410 0.003130 -0.454306 7 6 0 -1.746696 -0.038497 -1.834961 8 6 0 -3.030932 -0.044418 -2.366351 9 6 0 -4.132232 -0.007583 -1.523104 10 6 0 -3.935982 0.034704 -0.150155 11 6 0 -2.648409 0.040131 0.381084 12 1 0 -2.536439 0.072121 1.451710 13 1 0 -4.791900 0.064240 0.513674 14 1 0 -5.134854 -0.011120 -1.933182 15 1 0 -3.172728 -0.076053 -3.440048 16 1 0 -0.896489 -0.060525 -2.508340 17 5 0 0.654620 -1.286363 -0.530410 18 1 0 0.153022 -2.343463 -0.373005 19 1 0 1.702916 -1.207574 -1.070829 20 1 0 0.416578 0.897013 -0.375914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552019 0.000000 3 H 2.190056 1.092115 0.000000 4 H 2.188416 1.090380 1.761363 0.000000 5 H 2.195232 1.090441 1.765068 1.772880 0.000000 6 C 1.543092 2.632783 3.559684 2.904384 2.918630 7 C 2.516146 3.901641 4.699617 4.221754 4.223943 8 C 3.818317 5.066875 5.960361 5.254849 5.258730 9 C 4.359091 5.290718 6.308440 5.305053 5.317510 10 C 3.880584 4.443281 5.521123 4.333664 4.356658 11 C 2.612396 3.050503 4.129104 3.001272 3.030407 12 H 2.855818 2.701277 3.781301 2.468923 2.514129 13 H 4.757019 5.064786 6.156721 4.826074 4.854345 14 H 5.442097 6.349073 7.378807 6.319892 6.332010 15 H 4.663491 6.016993 6.845769 6.246872 6.246311 16 H 2.674849 4.211795 4.806894 4.661389 4.658371 17 B 1.575188 2.518942 2.738535 3.486095 2.765521 18 H 2.387735 3.056330 3.393160 4.056088 2.862673 19 H 2.404361 3.292047 3.163606 4.232343 3.702581 20 H 1.094271 2.148305 2.481841 2.485401 3.066966 6 7 8 9 10 6 C 0.000000 7 C 1.399055 0.000000 8 C 2.434704 1.389846 0.000000 9 C 2.818365 2.406032 1.387546 0.000000 10 C 2.430881 2.763495 2.395183 1.387549 0.000000 11 C 1.400934 2.393768 2.775225 2.414527 1.392871 12 H 2.159133 3.382031 3.851713 3.376748 2.127461 13 H 3.408402 3.847065 3.377478 2.142145 1.083576 14 H 3.901612 3.389692 2.148309 1.083248 2.149088 15 H 3.411433 2.147389 1.083481 2.144763 3.379085 16 H 2.148813 1.084793 2.139221 3.382828 3.848198 17 B 2.533132 3.004220 4.300744 5.053184 4.792018 18 H 2.885635 3.325524 4.404156 5.014226 4.735535 19 H 3.501648 3.721620 5.043869 5.974402 5.847056 20 H 2.138366 2.771958 4.090655 4.777658 4.442896 11 12 13 14 15 11 C 0.000000 12 H 1.076940 0.000000 13 H 2.147723 2.442761 0.000000 14 H 3.397184 4.268042 2.471922 0.000000 15 H 3.858686 4.935191 4.274729 2.474833 0.000000 16 H 3.380551 4.288243 4.931771 4.277497 2.459590 17 B 3.674290 3.994638 5.707786 6.091963 4.957765 18 H 3.754755 4.049423 5.570950 5.986284 5.060485 19 H 4.753824 5.096366 6.805203 6.995015 5.537638 20 H 3.271305 3.569449 5.349124 5.836796 4.818598 16 17 18 19 20 16 H 0.000000 17 B 2.796573 0.000000 18 H 3.297413 1.180610 0.000000 19 H 3.184189 1.182025 2.044351 0.000000 20 H 2.681094 2.201740 3.251177 2.562587 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 -1.720523 0.231854 -0.336440 2 6 0 -2.596663 -1.039639 -0.180083 3 1 0 -3.651974 -0.800506 -0.327899 4 1 0 -2.321089 -1.789336 -0.922337 5 1 0 -2.486621 -1.473415 0.814297 6 6 0 -0.197605 0.044800 -0.172531 7 6 0 0.608374 1.182906 -0.284186 8 6 0 1.989651 1.113917 -0.146401 9 6 0 2.602841 -0.104640 0.107374 10 6 0 1.823573 -1.247012 0.221476 11 6 0 0.439341 -1.176388 0.083623 12 1 0 -0.131749 -2.084325 0.180094 13 1 0 2.296466 -2.201739 0.418969 14 1 0 3.679197 -0.162951 0.214533 15 1 0 2.588761 2.011940 -0.238894 16 1 0 0.145434 2.142253 -0.489411 17 5 0 -2.217344 1.277721 0.731526 18 1 0 -1.927614 1.129561 1.866402 19 1 0 -2.907548 2.183349 0.414288 20 1 0 -1.890480 0.621771 -1.344661 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4411209 1.1730152 0.9319591 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 396.8477592007 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= 2.40D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 0.002761 -0.002976 0.003817 Ang= 0.64 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) = -336.398839164 A.U. after 12 cycles NFock= 12 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 -0.007956513 -0.002456110 -0.002964474 2 6 -0.003166431 -0.001229451 -0.006376374 3 1 0.000157259 0.000212696 0.000081874 4 1 -0.000778273 0.000874639 0.001441521 5 1 -0.000677700 -0.000262357 0.001832176 6 6 0.005744883 0.001969345 0.006411731 7 6 -0.000722774 0.000052793 -0.001401386 8 6 0.001948595 -0.000131337 -0.001412325 9 6 -0.002304610 0.000068115 -0.000329353 10 6 0.000564946 -0.000025445 0.001038034 11 6 0.002918939 -0.001105835 -0.003707927 12 1 0.002068846 0.000100826 0.004216916 13 1 0.000231345 0.000103085 0.000777580 14 1 -0.000210803 0.000017513 0.000021731 15 1 0.000550696 -0.000097211 -0.000345063 16 1 0.000630567 0.000676243 -0.000875371 17 5 -0.002004509 0.006538266 0.003362782 18 1 -0.001858664 -0.005044398 0.001085257 19 1 0.004924895 -0.001088574 -0.002763840 20 1 -0.000060695 0.000827196 -0.000093488 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956513 RMS 0.002585553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012219656 RMS 0.002174616 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= -1.37D-02 DEPred=-1.70D-02 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0096D+00 Trust test= 8.07D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00374 0.01129 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04140 0.05113 Eigenvalues --- 0.05428 0.05527 0.06437 0.15807 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16060 0.18128 0.18969 Eigenvalues --- 0.21999 0.22004 0.23628 0.25977 0.26146 Eigenvalues --- 0.26944 0.28572 0.31480 0.31564 0.34778 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35296 0.38177 0.38801 Eigenvalues --- 0.41450 0.41790 0.41790 0.44422 RFO step: Lambda=-2.34164300D-03 EMin= 2.36639944D-03 Quartic linear search produced a step of -0.04952. Iteration 1 RMS(Cart)= 0.10871352 RMS(Int)= 0.00287656 Iteration 2 RMS(Cart)= 0.00463718 RMS(Int)= 0.00007846 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00007833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93289 -0.00363 -0.00112 -0.00957 -0.01070 2.92219 R2 2.91602 -0.01222 -0.00029 -0.03971 -0.04000 2.87603 R3 2.97667 -0.00045 -0.00049 -0.00059 -0.00107 2.97560 R4 2.06787 0.00069 -0.00040 0.00272 0.00232 2.07020 R5 2.06380 0.00017 -0.00020 0.00090 0.00070 2.06450 R6 2.06052 0.00162 -0.00004 0.00445 0.00442 2.06494 R7 2.06063 0.00128 -0.00004 0.00354 0.00350 2.06414 R8 2.64383 0.00170 0.00238 -0.00154 0.00085 2.64468 R9 2.64738 -0.00470 0.00221 -0.01586 -0.01366 2.63373 R10 2.62643 -0.00033 0.00324 -0.00754 -0.00429 2.62214 R11 2.04996 0.00102 0.00049 0.00172 0.00221 2.05217 R12 2.62208 0.00326 0.00346 0.00034 0.00380 2.62588 R13 2.04748 0.00027 0.00061 -0.00058 0.00003 2.04751 R14 2.62209 0.00259 0.00346 -0.00144 0.00201 2.62410 R15 2.04704 0.00019 0.00063 -0.00086 -0.00023 2.04681 R16 2.63214 -0.00029 0.00296 -0.00733 -0.00438 2.62777 R17 2.04766 0.00030 0.00060 -0.00050 0.00011 2.04777 R18 2.03512 0.00441 0.00122 0.00930 0.01052 2.04565 R19 2.23103 0.00545 -0.00567 0.02849 0.02282 2.25384 R20 2.23370 0.00556 -0.00580 0.02910 0.02329 2.25700 A1 2.03434 -0.00545 -0.00613 -0.02446 -0.03061 2.00373 A2 1.87297 0.00003 0.00187 -0.00737 -0.00536 1.86761 A3 1.87241 0.00149 0.00189 0.00041 0.00224 1.87465 A4 1.89626 0.00374 0.00071 0.01587 0.01635 1.91261 A5 1.86957 0.00065 0.00203 0.00063 0.00233 1.87190 A6 1.91676 -0.00037 -0.00030 0.01709 0.01676 1.93352 A7 1.93101 -0.00033 -0.00101 0.00080 -0.00021 1.93079 A8 1.93054 0.00072 -0.00099 0.00501 0.00403 1.93456 A9 1.93992 0.00176 -0.00145 0.01388 0.01242 1.95234 A10 1.87825 -0.00035 0.00160 -0.00656 -0.00495 1.87330 A11 1.88393 -0.00047 0.00132 -0.00324 -0.00193 1.88200 A12 1.89837 -0.00144 0.00061 -0.01092 -0.01031 1.88806 A13 2.05045 0.00410 0.00218 0.01124 0.01341 2.06386 A14 2.18194 -0.00685 -0.00434 -0.01597 -0.02032 2.16162 A15 2.05079 0.00275 0.00216 0.00471 0.00688 2.05767 A16 2.12263 -0.00126 -0.00140 -0.00214 -0.00354 2.11908 A17 2.08135 0.00092 0.00065 0.00283 0.00344 2.08479 A18 2.07919 0.00034 0.00075 -0.00077 -0.00004 2.07915 A19 2.09546 -0.00072 -0.00005 -0.00135 -0.00140 2.09407 A20 2.09432 -0.00025 0.00000 -0.00282 -0.00282 2.09150 A21 2.09340 0.00097 0.00005 0.00416 0.00421 2.09761 A22 2.08275 -0.00039 0.00058 -0.00132 -0.00074 2.08201 A23 2.09958 0.00030 -0.00026 0.00120 0.00094 2.10052 A24 2.10086 0.00009 -0.00032 0.00012 -0.00020 2.10066 A25 2.10395 -0.00016 -0.00047 0.00049 0.00001 2.10395 A26 2.08897 0.00086 0.00027 0.00423 0.00450 2.09347 A27 2.09027 -0.00070 0.00020 -0.00471 -0.00451 2.08577 A28 2.11079 -0.00022 -0.00081 -0.00040 -0.00121 2.10959 A29 2.10619 -0.00154 -0.00058 -0.00736 -0.00794 2.09825 A30 2.06620 0.00176 0.00140 0.00775 0.00915 2.07535 A31 2.08404 -0.00074 0.00051 -0.00589 -0.00567 2.07837 A32 2.10704 0.00201 -0.00063 0.01257 0.01166 2.11870 A33 2.09144 -0.00128 0.00015 -0.00832 -0.00847 2.08297 D1 -3.12784 0.00109 -0.00068 0.00653 0.00591 -3.12193 D2 -1.04822 0.00091 0.00005 0.00208 0.00219 -1.04603 D3 1.06251 0.00075 -0.00076 0.00096 0.00026 1.06277 D4 1.02564 -0.00012 0.00107 0.00818 0.00915 1.03479 D5 3.10526 -0.00030 0.00180 0.00373 0.00543 3.11069 D6 -1.06720 -0.00046 0.00099 0.00261 0.00350 -1.06370 D7 -1.03328 -0.00047 -0.00069 -0.00819 -0.00883 -1.04211 D8 1.04635 -0.00065 0.00004 -0.01264 -0.01255 1.03380 D9 -3.12611 -0.00081 -0.00077 -0.01375 -0.01448 -3.14059 D10 -3.12070 -0.00081 0.00136 -0.14632 -0.14486 3.01762 D11 0.01720 -0.00088 0.00154 -0.15195 -0.15028 -0.13308 D12 -1.00325 -0.00162 0.00021 -0.16059 -0.16049 -1.16374 D13 2.13466 -0.00170 0.00040 -0.16622 -0.16590 1.96875 D14 1.06640 0.00030 0.00144 -0.13154 -0.13014 0.93626 D15 -2.07888 0.00022 0.00162 -0.13717 -0.13556 -2.21444 D16 1.31896 -0.00231 -0.00152 -0.06252 -0.06406 1.25491 D17 -1.78324 -0.00199 -0.00347 -0.01421 -0.01771 -1.80095 D18 -0.89469 0.00200 0.00439 -0.03767 -0.03316 -0.92786 D19 2.28628 0.00232 0.00244 0.01064 0.01319 2.29947 D20 -2.93435 -0.00072 0.00168 -0.05714 -0.05555 -2.98989 D21 0.24663 -0.00040 -0.00027 -0.00883 -0.00920 0.23743 D22 3.13722 -0.00013 0.00022 -0.00669 -0.00654 3.13068 D23 -0.01108 -0.00040 0.00055 -0.02000 -0.01952 -0.03060 D24 -0.00097 -0.00004 0.00005 -0.00145 -0.00139 -0.00236 D25 3.13391 -0.00031 0.00038 -0.01476 -0.01437 3.11955 D26 -3.13733 0.00008 -0.00021 0.00530 0.00503 -3.13229 D27 0.00276 0.00007 -0.00014 0.00475 0.00458 0.00734 D28 0.00058 0.00001 -0.00003 -0.00032 -0.00036 0.00022 D29 3.14067 -0.00000 0.00005 -0.00086 -0.00081 3.13986 D30 0.00082 0.00004 -0.00004 0.00186 0.00181 0.00263 D31 3.14053 -0.00002 0.00005 -0.00128 -0.00123 3.13930 D32 -3.13407 0.00031 -0.00037 0.01514 0.01473 -3.11934 D33 0.00563 0.00024 -0.00028 0.01199 0.01170 0.01733 D34 -0.00025 -0.00001 0.00001 -0.00047 -0.00046 -0.00071 D35 3.14060 -0.00004 0.00005 -0.00211 -0.00206 3.13854 D36 -3.13995 0.00006 -0.00008 0.00268 0.00259 -3.13736 D37 0.00089 0.00002 -0.00004 0.00104 0.00099 0.00189 D38 -0.00014 -0.00003 0.00001 -0.00128 -0.00126 -0.00140 D39 3.14092 -0.00004 0.00003 -0.00180 -0.00176 3.13915 D40 -3.14098 0.00001 -0.00003 0.00036 0.00034 -3.14064 D41 0.00007 -0.00001 -0.00000 -0.00016 -0.00017 -0.00010 D42 -0.00004 0.00003 0.00000 0.00169 0.00168 0.00164 D43 -3.14016 0.00004 -0.00007 0.00223 0.00214 -3.13802 D44 -3.14109 0.00004 -0.00002 0.00221 0.00218 -3.13891 D45 0.00197 0.00005 -0.00010 0.00275 0.00264 0.00461 Item Value Threshold Converged? Maximum Force 0.012220 0.000450 NO RMS Force 0.002175 0.000300 NO Maximum Displacement 0.363589 0.001800 NO RMS Displacement 0.109253 0.001200 NO Predicted change in Energy=-1.429601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056570 -0.023541 -0.011747 2 6 0 0.123086 0.088901 1.520019 3 1 0 1.183195 0.091642 1.783997 4 1 0 -0.308098 1.020420 1.894700 5 1 0 -0.350715 -0.742186 2.047193 6 6 0 -1.502024 -0.008793 -0.487889 7 6 0 -1.745301 0.046042 -1.864994 8 6 0 -3.037063 0.049562 -2.371657 9 6 0 -4.122725 0.001090 -1.505718 10 6 0 -3.897756 -0.051386 -0.136452 11 6 0 -2.601594 -0.057253 0.367107 12 1 0 -2.456797 -0.102067 1.438953 13 1 0 -4.736621 -0.087189 0.548590 14 1 0 -5.133623 0.006399 -1.894591 15 1 0 -3.195943 0.094779 -3.442488 16 1 0 -0.907399 0.105373 -2.553260 17 5 0 0.632754 -1.366780 -0.458925 18 1 0 0.115162 -2.404628 -0.180602 19 1 0 1.701412 -1.370119 -0.992247 20 1 0 0.443515 0.839540 -0.464656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546359 0.000000 3 H 2.185173 1.092485 0.000000 4 H 2.188072 1.092718 1.760352 0.000000 5 H 2.200502 1.092294 1.765623 1.769704 0.000000 6 C 1.521927 2.584998 3.518799 2.856828 2.879239 7 C 2.508222 3.866654 4.679028 4.141287 4.227456 8 C 3.802349 5.013305 5.922990 5.156706 5.231594 9 C 4.331993 5.214374 6.243653 5.210878 5.234854 10 C 3.843310 4.350947 5.433659 4.261454 4.222205 11 C 2.573289 2.962169 4.044054 2.958892 2.891069 12 H 2.805670 2.588211 3.661437 2.466696 2.283701 13 H 4.713905 4.958975 6.049994 4.759267 4.680919 14 H 5.415022 6.268919 7.310367 6.218734 6.242936 15 H 4.651843 5.970130 6.818577 6.138569 6.239586 16 H 2.683248 4.201639 4.814828 4.580483 4.710884 17 B 1.574620 2.508981 2.731424 3.481878 2.763685 18 H 2.393237 3.018255 3.351375 4.027032 2.818480 19 H 2.421809 3.306257 3.180067 4.252913 3.720716 20 H 1.095500 2.145942 2.482522 2.482780 3.072792 6 7 8 9 10 6 C 0.000000 7 C 1.399503 0.000000 8 C 2.430707 1.387577 0.000000 9 C 2.811432 2.404837 1.389555 0.000000 10 C 2.421747 2.762320 2.397317 1.388616 0.000000 11 C 1.393708 2.392944 2.775225 2.413445 1.390554 12 H 2.152443 3.382931 3.857518 3.384825 2.135610 13 H 3.397507 3.845924 3.381574 2.145889 1.083632 14 H 3.894555 3.388683 2.150586 1.083128 2.149827 15 H 3.407308 2.143647 1.083497 2.149135 3.382866 16 H 2.152295 1.085961 2.138121 3.383273 3.848087 17 B 2.530266 3.102941 4.374029 5.057808 4.728612 18 H 2.906844 3.507746 4.556346 5.050059 4.652226 19 H 3.517043 3.827144 5.135311 6.005367 5.815680 20 H 2.122576 2.716891 4.046621 4.757872 4.443883 11 12 13 14 15 11 C 0.000000 12 H 1.082509 0.000000 13 H 2.142935 2.447563 0.000000 14 H 3.395659 4.276642 2.476994 0.000000 15 H 3.858676 4.941006 4.281997 2.481613 0.000000 16 H 3.380132 4.287357 4.931683 4.278389 2.455253 17 B 3.585833 3.840152 5.610938 6.099005 5.069194 18 H 3.631931 3.813099 5.426052 6.024994 5.277343 19 H 4.699716 4.980903 6.743023 7.030415 5.668659 20 H 3.281579 3.594740 5.359039 5.817499 4.761071 16 17 18 19 20 16 H 0.000000 17 B 2.987566 0.000000 18 H 3.602117 1.192683 0.000000 19 H 3.379310 1.194351 2.060380 0.000000 20 H 2.593499 2.214429 3.273092 2.596778 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 -1.701797 0.287881 -0.319089 2 6 0 -2.535571 -1.014420 -0.311479 3 1 0 -3.597010 -0.792602 -0.444404 4 1 0 -2.235586 -1.672909 -1.130279 5 1 0 -2.423504 -1.563634 0.626024 6 6 0 -0.200992 0.086076 -0.167021 7 6 0 0.635347 1.198334 -0.315437 8 6 0 2.011940 1.091636 -0.177688 9 6 0 2.587558 -0.139771 0.110694 10 6 0 1.771231 -1.253301 0.258727 11 6 0 0.391896 -1.141592 0.122352 12 1 0 -0.219578 -2.026191 0.246491 13 1 0 2.209024 -2.219219 0.481433 14 1 0 3.661666 -0.230440 0.216698 15 1 0 2.635535 1.969199 -0.300067 16 1 0 0.201957 2.163191 -0.561476 17 5 0 -2.236093 1.183700 0.860515 18 1 0 -1.992440 0.867923 1.984530 19 1 0 -2.949715 2.119552 0.657045 20 1 0 -1.867559 0.777568 -1.284930 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4406367 1.1789785 0.9516865 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 398.1429104557 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-1704971/272967/Gau-6032.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999853 -0.016710 0.002932 0.002476 Ang= -1.96 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) = -336.400266269 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 -0.002298577 -0.000835788 -0.000860716 2 6 0.000637745 -0.000666487 -0.001179331 3 1 0.000089529 -0.000101169 0.000506196 4 1 -0.000495582 0.000243204 0.000004885 5 1 0.000527458 0.000139443 0.000265880 6 6 0.003236760 0.001355313 0.000160089 7 6 0.000556401 0.000683818 -0.001874810 8 6 0.000064951 0.000088786 -0.001001665 9 6 -0.001662280 -0.000142104 0.000035690 10 6 -0.001691887 -0.000136540 0.000332077 11 6 0.000000754 -0.001255671 0.001759997 12 1 0.000012719 0.000200265 -0.000079788 13 1 -0.000247740 0.000074190 0.000170400 14 1 -0.000236348 -0.000000588 -0.000024350 15 1 -0.000020161 0.000008356 -0.000258431 16 1 0.000214271 -0.000060064 0.000297128 17 5 0.001857698 0.001744430 0.003672270 18 1 -0.000316008 0.000064639 -0.000794753 19 1 -0.000904707 -0.000728099 -0.001088333 20 1 0.000675004 -0.000675933 -0.000042435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003672270 RMS 0.001021241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384939 RMS 0.000613736 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-03 DEPred=-1.43D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 8.4853D-01 1.1574D+00 Trust test= 9.98D-01 RLast= 3.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00240 0.00364 0.00486 0.01130 Eigenvalues --- 0.01760 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01778 0.04354 0.05293 Eigenvalues --- 0.05342 0.05511 0.06155 0.15019 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16050 0.16121 0.17597 0.19083 Eigenvalues --- 0.21981 0.22008 0.23514 0.25824 0.26002 Eigenvalues --- 0.28536 0.28737 0.31271 0.31568 0.34781 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34857 0.35334 0.38190 0.39660 Eigenvalues --- 0.41706 0.41790 0.42280 0.44493 RFO step: Lambda=-1.27376800D-03 EMin= 1.89335852D-03 Quartic linear search produced a step of 0.15694. Iteration 1 RMS(Cart)= 0.11888722 RMS(Int)= 0.00506808 Iteration 2 RMS(Cart)= 0.00734245 RMS(Int)= 0.00191721 Iteration 3 RMS(Cart)= 0.00002580 RMS(Int)= 0.00191714 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00191714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92219 -0.00034 -0.00168 -0.00338 -0.00506 2.91713 R2 2.87603 -0.00006 -0.00628 -0.01161 -0.01789 2.85814 R3 2.97560 -0.00115 -0.00017 -0.00456 -0.00473 2.97087 R4 2.07020 -0.00021 0.00036 0.00040 0.00076 2.07096 R5 2.06450 0.00021 0.00011 0.00101 0.00112 2.06562 R6 2.06494 0.00040 0.00069 0.00255 0.00324 2.06818 R7 2.06414 -0.00021 0.00055 0.00043 0.00098 2.06512 R8 2.64468 0.00197 0.00013 0.00322 0.00336 2.64804 R9 2.63373 0.00238 -0.00214 0.00020 -0.00194 2.63179 R10 2.62214 0.00168 -0.00067 0.00018 -0.00049 2.62165 R11 2.05217 -0.00003 0.00035 0.00014 0.00049 2.05266 R12 2.62588 0.00202 0.00060 0.00316 0.00375 2.62963 R13 2.04751 0.00026 0.00000 0.00026 0.00027 2.04778 R14 2.62410 0.00102 0.00032 0.00013 0.00044 2.62455 R15 2.04681 0.00023 -0.00004 0.00008 0.00004 2.04686 R16 2.62777 0.00212 -0.00069 0.00155 0.00086 2.62863 R17 2.04777 0.00030 0.00002 0.00041 0.00043 2.04819 R18 2.04565 -0.00009 0.00165 0.00175 0.00340 2.04905 R19 2.25384 -0.00010 0.00358 0.01125 0.01484 2.26868 R20 2.25700 -0.00032 0.00366 0.01078 0.01444 2.27144 A1 2.00373 0.00053 -0.00480 0.00067 -0.00410 1.99964 A2 1.86761 -0.00104 -0.00084 -0.00995 -0.01076 1.85686 A3 1.87465 0.00003 0.00035 -0.00297 -0.00262 1.87204 A4 1.91261 0.00056 0.00257 0.00818 0.01066 1.92326 A5 1.87190 -0.00012 0.00037 0.00197 0.00223 1.87414 A6 1.93352 0.00003 0.00263 0.00207 0.00462 1.93814 A7 1.93079 0.00061 -0.00003 0.00518 0.00513 1.93592 A8 1.93456 -0.00045 0.00063 -0.00087 -0.00024 1.93432 A9 1.95234 0.00053 0.00195 0.00795 0.00988 1.96222 A10 1.87330 -0.00000 -0.00078 -0.00210 -0.00287 1.87043 A11 1.88200 -0.00062 -0.00030 -0.00604 -0.00638 1.87562 A12 1.88806 -0.00011 -0.00162 -0.00486 -0.00648 1.88158 A13 2.06386 0.00080 0.00210 0.00526 0.00731 2.07116 A14 2.16162 -0.00029 -0.00319 -0.00343 -0.00667 2.15495 A15 2.05767 -0.00052 0.00108 -0.00196 -0.00091 2.05677 A16 2.11908 -0.00006 -0.00056 -0.00004 -0.00059 2.11850 A17 2.08479 -0.00035 0.00054 -0.00192 -0.00139 2.08340 A18 2.07915 0.00041 -0.00001 0.00195 0.00193 2.08107 A19 2.09407 0.00039 -0.00022 0.00135 0.00113 2.09519 A20 2.09150 -0.00022 -0.00044 -0.00179 -0.00224 2.08926 A21 2.09761 -0.00018 0.00066 0.00045 0.00111 2.09872 A22 2.08201 -0.00009 -0.00012 -0.00141 -0.00153 2.08048 A23 2.10052 0.00011 0.00015 0.00125 0.00140 2.10192 A24 2.10066 -0.00002 -0.00003 0.00015 0.00012 2.10078 A25 2.10395 -0.00011 0.00000 -0.00022 -0.00021 2.10374 A26 2.09347 0.00003 0.00071 0.00120 0.00191 2.09537 A27 2.08577 0.00008 -0.00071 -0.00099 -0.00169 2.08407 A28 2.10959 0.00038 -0.00019 0.00228 0.00210 2.11169 A29 2.09825 -0.00022 -0.00125 -0.00290 -0.00416 2.09409 A30 2.07535 -0.00016 0.00144 0.00063 0.00205 2.07740 A31 2.07837 -0.00044 -0.00089 0.00199 -0.00976 2.06861 A32 2.11870 0.00120 0.00183 0.01882 0.00980 2.12850 A33 2.08297 -0.00066 -0.00133 0.00011 -0.01227 2.07070 D1 -3.12193 0.00011 0.00093 0.03471 0.03567 -3.08627 D2 -1.04603 0.00021 0.00034 0.03487 0.03523 -1.01080 D3 1.06277 0.00012 0.00004 0.03350 0.03355 1.09632 D4 1.03479 -0.00019 0.00144 0.03113 0.03256 1.06735 D5 3.11069 -0.00008 0.00085 0.03129 0.03212 -3.14037 D6 -1.06370 -0.00017 0.00055 0.02992 0.03044 -1.03325 D7 -1.04211 0.00031 -0.00139 0.03552 0.03414 -1.00797 D8 1.03380 0.00041 -0.00197 0.03567 0.03370 1.06749 D9 -3.14059 0.00032 -0.00227 0.03430 0.03202 -3.10857 D10 3.01762 -0.00011 -0.02273 -0.15158 -0.17429 2.84333 D11 -0.13308 -0.00030 -0.02358 -0.16883 -0.19239 -0.32547 D12 -1.16374 -0.00069 -0.02519 -0.15793 -0.18314 -1.34688 D13 1.96875 -0.00087 -0.02604 -0.17518 -0.20124 1.76751 D14 0.93626 -0.00040 -0.02042 -0.14963 -0.17005 0.76621 D15 -2.21444 -0.00059 -0.02127 -0.16688 -0.18815 -2.40259 D16 1.25491 0.00086 -0.01005 0.10772 0.09706 1.35197 D17 -1.80095 -0.00058 -0.00278 -0.17669 -0.17889 -1.97985 D18 -0.92786 0.00054 -0.00520 0.10826 0.10251 -0.82534 D19 2.29947 -0.00090 0.00207 -0.17616 -0.17344 2.12603 D20 -2.98989 0.00031 -0.00872 0.09951 0.09016 -2.89973 D21 0.23743 -0.00112 -0.00144 -0.18490 -0.18579 0.05164 D22 3.13068 -0.00016 -0.00103 -0.01341 -0.01451 3.11616 D23 -0.03060 -0.00010 -0.00306 -0.01434 -0.01747 -0.04807 D24 -0.00236 0.00002 -0.00022 0.00281 0.00260 0.00024 D25 3.11955 0.00008 -0.00225 0.00188 -0.00036 3.11919 D26 -3.13229 0.00016 0.00079 0.01356 0.01427 -3.11802 D27 0.00734 0.00024 0.00072 0.01784 0.01850 0.02584 D28 0.00022 -0.00002 -0.00006 -0.00360 -0.00365 -0.00342 D29 3.13986 0.00005 -0.00013 0.00069 0.00057 3.14044 D30 0.00263 -0.00002 0.00028 -0.00153 -0.00126 0.00137 D31 3.13930 0.00001 -0.00019 -0.00038 -0.00057 3.13873 D32 -3.11934 -0.00007 0.00231 -0.00056 0.00172 -3.11761 D33 0.01733 -0.00004 0.00184 0.00060 0.00242 0.01975 D34 -0.00071 0.00003 -0.00007 0.00097 0.00090 0.00019 D35 3.13854 -0.00000 -0.00032 -0.00061 -0.00093 3.13761 D36 -3.13736 -0.00000 0.00041 -0.00018 0.00022 -3.13715 D37 0.00189 -0.00003 0.00016 -0.00176 -0.00162 0.00027 D38 -0.00140 -0.00003 -0.00020 -0.00178 -0.00196 -0.00336 D39 3.13915 -0.00007 -0.00028 -0.00332 -0.00360 3.13555 D40 -3.14064 -0.00000 0.00005 -0.00020 -0.00014 -3.14078 D41 -0.00010 -0.00003 -0.00003 -0.00174 -0.00177 -0.00187 D42 0.00164 0.00003 0.00026 0.00316 0.00341 0.00506 D43 -3.13802 -0.00004 0.00034 -0.00107 -0.00076 -3.13878 D44 -3.13891 0.00006 0.00034 0.00469 0.00504 -3.13387 D45 0.00461 -0.00001 0.00041 0.00046 0.00086 0.00547 Item Value Threshold Converged? Maximum Force 0.002385 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.370752 0.001800 NO RMS Displacement 0.120313 0.001200 NO Predicted change in Energy=-8.828905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046698 -0.049776 -0.022401 2 6 0 0.133175 0.187635 1.492269 3 1 0 1.192501 0.208252 1.761014 4 1 0 -0.294095 1.150637 1.788669 5 1 0 -0.343173 -0.589183 2.095499 6 6 0 -1.482158 -0.018389 -0.497803 7 6 0 -1.733501 0.141086 -1.867102 8 6 0 -3.027159 0.147733 -2.368151 9 6 0 -4.108959 -0.004352 -1.506200 10 6 0 -3.874932 -0.161528 -0.146261 11 6 0 -2.575802 -0.171277 0.350804 12 1 0 -2.421173 -0.298261 1.416491 13 1 0 -4.707536 -0.275457 0.538238 14 1 0 -5.121729 0.003586 -1.890192 15 1 0 -3.190433 0.275700 -3.431749 16 1 0 -0.899828 0.283345 -2.548733 17 5 0 0.596837 -1.450470 -0.331386 18 1 0 -0.018964 -2.440184 -0.044097 19 1 0 1.582320 -1.561881 -1.010500 20 1 0 0.488201 0.752587 -0.543074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543679 0.000000 3 H 2.186953 1.093078 0.000000 4 H 2.186818 1.094434 1.760348 0.000000 5 H 2.205529 1.092813 1.762407 1.767351 0.000000 6 C 1.512460 2.571407 3.508193 2.829500 2.889343 7 C 2.506922 3.843439 4.661462 4.056568 4.262454 8 C 3.797986 4.989203 5.904168 5.074900 5.260323 9 C 4.325007 5.198401 6.231000 5.171397 5.243605 10 C 3.831867 4.344148 5.427091 4.276462 4.204961 11 C 2.559378 2.961473 4.041392 3.003515 2.864129 12 H 2.787523 2.601256 3.665227 2.600439 2.205395 13 H 4.699857 4.955513 6.044798 4.803725 4.644474 14 H 5.408089 6.252115 7.296759 6.177037 6.250736 15 H 4.648941 5.941387 6.795546 6.033825 6.277370 16 H 2.687221 4.172045 4.791388 4.464546 4.758157 17 B 1.572117 2.494812 2.735747 3.471909 2.741387 18 H 2.390667 3.047786 3.426410 4.040882 2.847663 19 H 2.432386 3.380042 3.311589 4.325972 3.781652 20 H 1.095903 2.141924 2.470053 2.491477 3.074670 6 7 8 9 10 6 C 0.000000 7 C 1.401280 0.000000 8 C 2.431631 1.387316 0.000000 9 C 2.813742 2.407114 1.391539 0.000000 10 C 2.422693 2.763801 2.398157 1.388851 0.000000 11 C 1.392684 2.392938 2.774564 2.413896 1.391010 12 H 2.150488 3.383475 3.858711 3.387791 2.138763 13 H 3.397430 3.847603 3.383763 2.147445 1.083857 14 H 3.896885 3.391095 2.153241 1.083151 2.150130 15 H 3.407746 2.142169 1.083639 2.151710 3.384396 16 H 2.153246 1.086218 2.139285 3.386468 3.849810 17 B 2.529974 3.212780 4.453764 5.061221 4.657507 18 H 2.865638 3.595268 4.598672 4.979868 4.480090 19 H 3.469330 3.824727 5.100323 5.921340 5.699956 20 H 2.116309 2.657620 4.006808 4.757567 4.475488 11 12 13 14 15 11 C 0.000000 12 H 1.084308 0.000000 13 H 2.142492 2.449348 0.000000 14 H 3.396231 4.279985 2.479253 0.000000 15 H 3.858142 4.942329 4.285576 2.486030 0.000000 16 H 3.379777 4.286696 4.933588 4.282101 2.454923 17 B 3.488174 3.673016 5.502115 6.102963 5.189925 18 H 3.441120 3.534369 5.196909 5.951327 5.376842 19 H 4.590959 4.849224 6.604223 6.940376 5.658473 20 H 3.322749 3.661780 5.405718 5.817821 4.701511 16 17 18 19 20 16 H 0.000000 17 B 3.187907 0.000000 18 H 3.803517 1.200534 0.000000 19 H 3.454284 1.201992 2.066268 0.000000 20 H 2.483844 2.215869 3.271083 2.602373 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 -1.696520 0.339716 -0.280090 2 6 0 -2.526778 -0.947841 -0.469338 3 1 0 -3.585423 -0.712923 -0.606832 4 1 0 -2.199120 -1.494954 -1.358773 5 1 0 -2.449154 -1.623477 0.386075 6 6 0 -0.205940 0.114544 -0.157598 7 6 0 0.656142 1.202969 -0.346627 8 6 0 2.030740 1.066615 -0.218042 9 6 0 2.581149 -0.170368 0.103365 10 6 0 1.738875 -1.258472 0.291803 11 6 0 0.360980 -1.115825 0.165449 12 1 0 -0.273929 -1.981044 0.320405 13 1 0 2.153131 -2.229557 0.537026 14 1 0 3.653750 -0.284721 0.201690 15 1 0 2.672433 1.926001 -0.372825 16 1 0 0.242125 2.169282 -0.619940 17 5 0 -2.248429 1.036900 1.016398 18 1 0 -1.921791 0.599661 2.085702 19 1 0 -2.820327 2.093358 0.976213 20 1 0 -1.861436 0.965857 -1.164258 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4414869 1.1670762 0.9675305 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 398.4265962670 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= 2.42D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999740 -0.022374 0.000544 0.004291 Ang= -2.61 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) = -336.399289881 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 0.005779714 0.001299583 0.005868338 2 6 -0.000068515 0.002502266 0.003071662 3 1 0.000052849 -0.000175070 -0.000019612 4 1 -0.000241725 -0.000402135 -0.000053147 5 1 0.000635977 0.000090436 -0.000441199 6 6 0.000397719 -0.000776027 -0.003664554 7 6 0.001449205 0.001033510 -0.000762910 8 6 -0.001018541 0.000035855 -0.000339026 9 6 -0.000249431 -0.000066377 -0.000461563 10 6 -0.001174999 -0.000058541 0.000675122 11 6 -0.001114699 -0.001218648 0.003305236 12 1 -0.000693803 0.000186893 -0.001239459 13 1 -0.000226612 -0.000005606 -0.000089501 14 1 -0.000138784 -0.000004297 -0.000111036 15 1 -0.000224580 0.000098259 -0.000111774 16 1 -0.000114461 -0.000529315 0.000609264 17 5 -0.009054823 -0.003070892 -0.018309392 18 1 0.005019915 0.002359776 0.004990236 19 1 0.000326655 0.000221698 0.007029808 20 1 0.000658938 -0.001521366 0.000053509 ------------------------------------------------------------------- Cartesian Forces: Max 0.018309392 RMS 0.003312835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005221633 RMS 0.001446942 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 9.76D-04 DEPred=-8.83D-04 R=-1.11D+00 Trust test=-1.11D+00 RLast= 5.86D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00245 0.00361 0.01122 0.01755 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01775 0.03449 0.04404 0.05258 Eigenvalues --- 0.05321 0.05474 0.06165 0.14831 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16045 0.16084 0.18096 0.19213 Eigenvalues --- 0.21962 0.22004 0.23506 0.25838 0.26019 Eigenvalues --- 0.28542 0.29291 0.31326 0.31568 0.34774 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34829 0.35377 0.38195 0.39642 Eigenvalues --- 0.41717 0.41801 0.42080 0.42462 RFO step: Lambda=-8.84333860D-04 EMin= 1.38765128D-03 Quartic linear search produced a step of -0.71421. Iteration 1 RMS(Cart)= 0.06125017 RMS(Int)= 0.00273668 Iteration 2 RMS(Cart)= 0.00287623 RMS(Int)= 0.00005155 Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00005091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91713 0.00286 0.00362 -0.00048 0.00314 2.92027 R2 2.85814 0.00361 0.01278 -0.00213 0.01065 2.86879 R3 2.97087 0.00015 0.00338 -0.00634 -0.00296 2.96791 R4 2.07096 -0.00082 -0.00054 -0.00109 -0.00164 2.06932 R5 2.06562 0.00004 -0.00080 0.00101 0.00021 2.06583 R6 2.06818 -0.00027 -0.00232 0.00205 -0.00027 2.06791 R7 2.06512 -0.00058 -0.00070 -0.00083 -0.00153 2.06359 R8 2.64804 0.00055 -0.00240 0.00710 0.00470 2.65273 R9 2.63179 0.00377 0.00138 0.00867 0.01005 2.64184 R10 2.62165 0.00166 0.00035 0.00586 0.00621 2.62786 R11 2.05266 -0.00054 -0.00035 -0.00027 -0.00061 2.05204 R12 2.62963 0.00044 -0.00268 0.00721 0.00453 2.63416 R13 2.04778 0.00015 -0.00019 0.00112 0.00093 2.04871 R14 2.62455 0.00072 -0.00032 0.00374 0.00342 2.62797 R15 2.04686 0.00017 -0.00003 0.00097 0.00094 2.04780 R16 2.62863 0.00133 -0.00061 0.00732 0.00670 2.63533 R17 2.04819 0.00012 -0.00030 0.00126 0.00096 2.04915 R18 2.04905 -0.00134 -0.00243 -0.00013 -0.00255 2.04649 R19 2.26868 -0.00333 -0.01060 0.00049 -0.01011 2.25857 R20 2.27144 -0.00372 -0.01031 -0.00074 -0.01105 2.26038 A1 1.99964 0.00096 0.00293 0.00520 0.00810 2.00774 A2 1.85686 0.00258 0.00768 -0.00613 0.00155 1.85841 A3 1.87204 -0.00093 0.00187 -0.00273 -0.00089 1.87115 A4 1.92326 -0.00288 -0.00761 0.00348 -0.00412 1.91914 A5 1.87414 0.00072 -0.00160 0.00434 0.00276 1.87689 A6 1.93814 -0.00044 -0.00330 -0.00468 -0.00794 1.93021 A7 1.93592 -0.00006 -0.00366 0.00595 0.00230 1.93822 A8 1.93432 0.00007 0.00017 -0.00294 -0.00277 1.93155 A9 1.96222 -0.00025 -0.00706 0.00534 -0.00171 1.96052 A10 1.87043 0.00020 0.00205 0.00097 0.00303 1.87345 A11 1.87562 -0.00007 0.00455 -0.00697 -0.00239 1.87323 A12 1.88158 0.00012 0.00463 -0.00286 0.00176 1.88335 A13 2.07116 -0.00042 -0.00522 0.00526 0.00007 2.07123 A14 2.15495 0.00098 0.00476 -0.00298 0.00181 2.15676 A15 2.05677 -0.00056 0.00065 -0.00278 -0.00211 2.05465 A16 2.11850 0.00001 0.00042 -0.00054 -0.00013 2.11837 A17 2.08340 -0.00045 0.00100 -0.00354 -0.00255 2.08085 A18 2.08107 0.00043 -0.00138 0.00416 0.00278 2.08386 A19 2.09519 0.00044 -0.00081 0.00250 0.00169 2.09689 A20 2.08926 -0.00001 0.00160 -0.00153 0.00007 2.08933 A21 2.09872 -0.00042 -0.00079 -0.00096 -0.00175 2.09697 A22 2.08048 0.00030 0.00109 -0.00094 0.00016 2.08064 A23 2.10192 -0.00021 -0.00100 0.00102 0.00002 2.10194 A24 2.10078 -0.00010 -0.00008 -0.00009 -0.00017 2.10060 A25 2.10374 -0.00016 0.00015 -0.00098 -0.00082 2.10291 A26 2.09537 -0.00014 -0.00136 0.00045 -0.00091 2.09446 A27 2.08407 0.00030 0.00121 0.00052 0.00173 2.08580 A28 2.11169 -0.00004 -0.00150 0.00271 0.00121 2.11289 A29 2.09409 0.00054 0.00297 -0.00171 0.00127 2.09536 A30 2.07740 -0.00050 -0.00147 -0.00102 -0.00249 2.07492 A31 2.06861 0.00095 0.00697 -0.00245 0.00480 2.07341 A32 2.12850 0.00091 -0.00700 0.01457 0.00785 2.13635 A33 2.07070 -0.00050 0.00877 -0.00691 0.00213 2.07283 D1 -3.08627 -0.00071 -0.02547 0.05202 0.02654 -3.05973 D2 -1.01080 -0.00045 -0.02516 0.05518 0.03001 -0.98079 D3 1.09632 -0.00041 -0.02396 0.05311 0.02915 1.12547 D4 1.06735 0.00047 -0.02325 0.04875 0.02549 1.09283 D5 -3.14037 0.00073 -0.02294 0.05191 0.02896 -3.11141 D6 -1.03325 0.00078 -0.02174 0.04984 0.02810 -1.00515 D7 -1.00797 0.00013 -0.02438 0.05875 0.03437 -0.97360 D8 1.06749 0.00039 -0.02407 0.06191 0.03784 1.10534 D9 -3.10857 0.00043 -0.02287 0.05984 0.03698 -3.07159 D10 2.84333 -0.00098 0.12448 -0.19397 -0.06948 2.77385 D11 -0.32547 -0.00100 0.13741 -0.21607 -0.07865 -0.40412 D12 -1.34688 0.00089 0.13080 -0.19577 -0.06495 -1.41183 D13 1.76751 0.00087 0.14373 -0.21787 -0.07413 1.69338 D14 0.76621 -0.00089 0.12145 -0.19674 -0.07531 0.69090 D15 -2.40259 -0.00092 0.13438 -0.21883 -0.08448 -2.48707 D16 1.35197 -0.00413 -0.06932 -0.06928 -0.13860 1.21336 D17 -1.97985 0.00416 0.12777 -0.03829 0.08949 -1.89036 D18 -0.82534 -0.00522 -0.07322 -0.07381 -0.14704 -0.97239 D19 2.12603 0.00307 0.12387 -0.04282 0.08105 2.20707 D20 -2.89973 -0.00398 -0.06439 -0.07849 -0.14288 -3.04261 D21 0.05164 0.00430 0.13270 -0.04750 0.08521 0.13685 D22 3.11616 0.00006 0.01037 -0.01587 -0.00545 3.11072 D23 -0.04807 0.00021 0.01248 -0.01141 0.00110 -0.04697 D24 0.00024 0.00005 -0.00185 0.00499 0.00313 0.00336 D25 3.11919 0.00021 0.00026 0.00945 0.00967 3.12886 D26 -3.11802 -0.00002 -0.01019 0.01642 0.00627 -3.11175 D27 0.02584 0.00003 -0.01321 0.02314 0.00998 0.03582 D28 -0.00342 -0.00004 0.00261 -0.00539 -0.00279 -0.00622 D29 3.14044 0.00001 -0.00041 0.00133 0.00092 3.14135 D30 0.00137 -0.00004 0.00090 -0.00322 -0.00231 -0.00095 D31 3.13873 -0.00002 0.00041 -0.00037 0.00004 3.13877 D32 -3.11761 -0.00019 -0.00123 -0.00758 -0.00880 -3.12642 D33 0.01975 -0.00016 -0.00173 -0.00473 -0.00645 0.01330 D34 0.00019 0.00002 -0.00065 0.00172 0.00106 0.00126 D35 3.13761 0.00002 0.00066 0.00003 0.00069 3.13830 D36 -3.13715 -0.00001 -0.00015 -0.00115 -0.00130 -3.13845 D37 0.00027 -0.00001 0.00115 -0.00283 -0.00167 -0.00140 D38 -0.00336 -0.00001 0.00140 -0.00214 -0.00074 -0.00410 D39 3.13555 -0.00000 0.00257 -0.00406 -0.00148 3.13407 D40 -3.14078 -0.00001 0.00010 -0.00046 -0.00037 -3.14115 D41 -0.00187 -0.00000 0.00127 -0.00238 -0.00110 -0.00297 D42 0.00506 0.00002 -0.00244 0.00409 0.00167 0.00672 D43 -3.13878 -0.00003 0.00055 -0.00257 -0.00200 -3.14078 D44 -3.13387 0.00001 -0.00360 0.00600 0.00240 -3.13147 D45 0.00547 -0.00003 -0.00061 -0.00067 -0.00127 0.00421 Item Value Threshold Converged? Maximum Force 0.005222 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.321041 0.001800 NO RMS Displacement 0.061011 0.001200 NO Predicted change in Energy=-7.670284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045947 -0.064569 -0.037857 2 6 0 0.158449 0.211209 1.468875 3 1 0 1.221583 0.245415 1.721145 4 1 0 -0.273985 1.177223 1.746891 5 1 0 -0.300360 -0.555292 2.096923 6 6 0 -1.488361 -0.020415 -0.509142 7 6 0 -1.745145 0.189866 -1.873108 8 6 0 -3.043248 0.204245 -2.371604 9 6 0 -4.124488 0.006464 -1.514361 10 6 0 -3.887492 -0.202850 -0.160125 11 6 0 -2.584173 -0.219989 0.335711 12 1 0 -2.429487 -0.385937 1.394639 13 1 0 -4.719437 -0.351129 0.519380 14 1 0 -5.138139 0.019770 -1.897283 15 1 0 -3.210713 0.371693 -3.429551 16 1 0 -0.912596 0.359390 -2.549339 17 5 0 0.566436 -1.483386 -0.318161 18 1 0 0.015064 -2.446381 0.125791 19 1 0 1.584846 -1.632995 -0.927438 20 1 0 0.504088 0.707474 -0.586052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545340 0.000000 3 H 2.190162 1.093189 0.000000 4 H 2.186178 1.094292 1.762286 0.000000 5 H 2.205181 1.092005 1.760299 1.767718 0.000000 6 C 1.518096 2.584219 3.519750 2.828203 2.913591 7 C 2.513992 3.846165 4.660817 4.030332 4.289966 8 C 3.808208 5.000019 5.911097 5.057420 5.297930 9 C 4.338158 5.223522 6.253485 5.180040 5.289697 10 C 3.845978 4.381179 5.462853 4.312626 4.252763 11 C 2.570273 2.998661 4.076739 3.046407 2.903462 12 H 2.799390 2.656973 3.719613 2.685840 2.248346 13 H 4.715309 5.001154 6.090634 4.858465 4.696654 14 H 5.421715 6.278655 7.320518 6.187058 6.299879 15 H 4.659362 5.947402 6.796386 6.005730 6.314378 16 H 2.690421 4.161147 4.775431 4.419758 4.774854 17 B 1.570549 2.496318 2.752588 3.471251 2.728612 18 H 2.388207 2.981145 3.353596 3.980204 2.749740 19 H 2.431214 3.343354 3.267320 4.301699 3.723198 20 H 1.095037 2.142071 2.459970 2.503733 3.072469 6 7 8 9 10 6 C 0.000000 7 C 1.403766 0.000000 8 C 2.436578 1.390603 0.000000 9 C 2.821411 2.413216 1.393938 0.000000 10 C 2.431240 2.770955 2.401898 1.390660 0.000000 11 C 1.398003 2.398090 2.778539 2.417979 1.394557 12 H 2.154926 3.387927 3.861296 3.389586 2.139297 13 H 3.406917 3.855268 3.387600 2.148939 1.084364 14 H 3.905052 3.397341 2.155824 1.083648 2.152067 15 H 3.413068 2.145569 1.084129 2.153213 3.387813 16 H 2.153639 1.085893 2.143674 3.392932 3.856743 17 B 2.529613 3.249775 4.482694 5.065107 4.637049 18 H 2.923822 3.747497 4.755636 5.083546 4.510557 19 H 3.495709 3.912282 5.184623 5.968986 5.707939 20 H 2.122638 2.642628 4.003128 4.772515 4.505117 11 12 13 14 15 11 C 0.000000 12 H 1.082956 0.000000 13 H 2.147157 2.451767 0.000000 14 H 3.400954 4.282306 2.480552 0.000000 15 H 3.862621 4.945415 4.288680 2.487301 0.000000 16 H 3.384282 4.290855 4.941043 4.289024 2.460948 17 B 3.456885 3.621274 5.470277 6.106985 5.233442 18 H 3.428837 3.439656 5.192349 6.060547 5.566654 19 H 4.579612 4.802297 6.593970 6.990762 5.768599 20 H 3.353683 3.704665 5.443145 5.833266 4.690201 16 17 18 19 20 16 H 0.000000 17 B 3.249848 0.000000 18 H 3.986130 1.195184 0.000000 19 H 3.582929 1.196144 2.057937 0.000000 20 H 2.445947 2.208058 3.269965 2.600457 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 -1.698412 0.360099 -0.260387 2 6 0 -2.541047 -0.904111 -0.542901 3 1 0 -3.593879 -0.649426 -0.690357 4 1 0 -2.195551 -1.403071 -1.453475 5 1 0 -2.492552 -1.626301 0.274757 6 6 0 -0.202725 0.124122 -0.151532 7 6 0 0.666230 1.209476 -0.345146 8 6 0 2.043846 1.064745 -0.222662 9 6 0 2.591420 -0.175976 0.099577 10 6 0 1.744507 -1.261683 0.294295 11 6 0 0.363231 -1.112065 0.173961 12 1 0 -0.272104 -1.974750 0.331818 13 1 0 2.157108 -2.234282 0.538542 14 1 0 3.664461 -0.294753 0.193214 15 1 0 2.690183 1.920687 -0.380610 16 1 0 0.253571 2.178206 -0.610548 17 5 0 -2.244122 0.968718 1.080660 18 1 0 -2.047950 0.379817 2.102020 19 1 0 -2.881416 1.980440 1.112857 20 1 0 -1.863559 1.052198 -1.092752 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4454195 1.1498486 0.9661035 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 397.4677403560 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= 2.52D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999285 -0.037500 0.001714 0.004590 Ang= -4.33 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999881 -0.015356 0.001199 0.000374 Ang= -1.77 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) = -336.401034635 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 0.002262088 0.001109836 0.000694689 2 6 -0.000842572 0.001348554 0.001840158 3 1 -0.000099062 -0.000199818 -0.000493923 4 1 -0.000114683 -0.000321561 -0.000219949 5 1 0.000077173 -0.000019225 -0.000044818 6 6 -0.001691220 -0.000515957 -0.002430721 7 6 -0.000644093 0.000269908 0.001094249 8 6 -0.000378785 -0.000444402 0.001410677 9 6 0.001736594 0.000195437 -0.000264260 10 6 0.001639511 0.000168430 -0.000051238 11 6 -0.000778417 -0.000177881 -0.000475615 12 1 -0.000038086 -0.000032933 -0.000194040 13 1 0.000275976 -0.000051207 -0.000166520 14 1 0.000244789 0.000022196 -0.000035380 15 1 -0.000030868 0.000075419 0.000226341 16 1 -0.000261173 -0.000173584 0.000306359 17 5 -0.000351665 -0.001962975 -0.001294304 18 1 0.000403653 0.000839493 -0.000126227 19 1 -0.001087848 0.000403282 0.000531824 20 1 -0.000321314 -0.000533012 -0.000307302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430721 RMS 0.000837411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225625 RMS 0.000573666 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 Update second derivatives using D2CorX and points 4 3 5 DE= -7.68D-04 DEPred=-7.67D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 7.1352D-01 2.0760D+00 Trust test= 1.00D+00 RLast= 6.92D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00245 0.00359 0.01132 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01770 0.01774 0.03463 0.04362 0.05283 Eigenvalues --- 0.05361 0.05470 0.06364 0.15154 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16033 0.16057 0.16147 0.18145 0.19791 Eigenvalues --- 0.21994 0.22005 0.23615 0.25793 0.26236 Eigenvalues --- 0.28664 0.28973 0.31397 0.31561 0.34773 Eigenvalues --- 0.34798 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34885 0.35377 0.38208 0.39732 Eigenvalues --- 0.41721 0.41765 0.42309 0.50439 RFO step: Lambda=-3.99149709D-04 EMin= 1.04148008D-03 Quartic linear search produced a step of 0.36421. Iteration 1 RMS(Cart)= 0.13298554 RMS(Int)= 0.00586609 Iteration 2 RMS(Cart)= 0.01226341 RMS(Int)= 0.00004606 Iteration 3 RMS(Cart)= 0.00006786 RMS(Int)= 0.00003067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92027 0.00107 -0.00070 0.00500 0.00430 2.92457 R2 2.86879 0.00009 -0.00264 0.00074 -0.00190 2.86689 R3 2.96791 0.00041 -0.00280 0.00132 -0.00148 2.96643 R4 2.06932 -0.00038 -0.00032 -0.00161 -0.00192 2.06739 R5 2.06583 -0.00022 0.00048 -0.00072 -0.00023 2.06560 R6 2.06791 -0.00030 0.00108 -0.00095 0.00013 2.06805 R7 2.06359 -0.00004 -0.00020 -0.00031 -0.00051 2.06308 R8 2.65273 -0.00196 0.00293 -0.00541 -0.00247 2.65026 R9 2.64184 -0.00109 0.00296 -0.00224 0.00072 2.64256 R10 2.62786 -0.00143 0.00208 -0.00384 -0.00176 2.62610 R11 2.05204 -0.00042 -0.00005 -0.00165 -0.00169 2.05035 R12 2.63416 -0.00206 0.00302 -0.00578 -0.00277 2.63139 R13 2.04871 -0.00020 0.00044 -0.00065 -0.00022 2.04849 R14 2.62797 -0.00083 0.00141 -0.00224 -0.00084 2.62713 R15 2.04780 -0.00022 0.00036 -0.00071 -0.00035 2.04745 R16 2.63533 -0.00223 0.00275 -0.00612 -0.00337 2.63197 R17 2.04915 -0.00031 0.00050 -0.00103 -0.00053 2.04862 R18 2.04649 -0.00019 0.00031 -0.00088 -0.00058 2.04591 R19 2.25857 -0.00091 0.00172 -0.00406 -0.00234 2.25623 R20 2.26038 -0.00125 0.00123 -0.00561 -0.00438 2.25601 A1 2.00774 -0.00050 0.00146 -0.00406 -0.00258 2.00516 A2 1.85841 0.00166 -0.00335 0.01096 0.00757 1.86598 A3 1.87115 -0.00006 -0.00128 0.00672 0.00542 1.87656 A4 1.91914 -0.00136 0.00238 -0.01354 -0.01115 1.90800 A5 1.87689 0.00038 0.00182 -0.00090 0.00091 1.87780 A6 1.93021 -0.00009 -0.00121 0.00145 0.00018 1.93038 A7 1.93822 -0.00065 0.00271 -0.00503 -0.00233 1.93589 A8 1.93155 -0.00014 -0.00110 -0.00103 -0.00212 1.92944 A9 1.96052 0.00011 0.00298 0.00108 0.00406 1.96457 A10 1.87345 0.00044 0.00006 0.00425 0.00431 1.87776 A11 1.87323 0.00022 -0.00319 0.00008 -0.00312 1.87011 A12 1.88335 0.00007 -0.00172 0.00098 -0.00073 1.88262 A13 2.07123 0.00049 0.00269 0.00300 0.00563 2.07686 A14 2.15676 -0.00097 -0.00177 -0.00521 -0.00704 2.14972 A15 2.05465 0.00049 -0.00110 0.00229 0.00117 2.05582 A16 2.11837 -0.00017 -0.00026 -0.00106 -0.00131 2.11706 A17 2.08085 0.00000 -0.00144 -0.00062 -0.00207 2.07878 A18 2.08386 0.00017 0.00172 0.00171 0.00341 2.08727 A19 2.09689 -0.00012 0.00103 -0.00045 0.00057 2.09746 A20 2.08933 0.00012 -0.00079 0.00073 -0.00006 2.08927 A21 2.09697 -0.00000 -0.00023 -0.00028 -0.00052 2.09645 A22 2.08064 0.00022 -0.00050 0.00125 0.00074 2.08138 A23 2.10194 -0.00024 0.00052 -0.00159 -0.00107 2.10086 A24 2.10060 0.00001 -0.00002 0.00035 0.00033 2.10094 A25 2.10291 -0.00001 -0.00038 -0.00009 -0.00047 2.10245 A26 2.09446 0.00006 0.00036 0.00044 0.00080 2.09526 A27 2.08580 -0.00005 0.00001 -0.00034 -0.00033 2.08547 A28 2.11289 -0.00040 0.00121 -0.00193 -0.00072 2.11218 A29 2.09536 0.00022 -0.00105 0.00117 0.00010 2.09546 A30 2.07492 0.00019 -0.00016 0.00078 0.00061 2.07553 A31 2.07341 -0.00005 -0.00181 -0.00088 -0.00283 2.07058 A32 2.13635 -0.00027 0.00643 -0.00101 0.00528 2.14163 A33 2.07283 0.00031 -0.00369 0.00168 -0.00215 2.07068 D1 -3.05973 -0.00033 0.02266 0.01287 0.03552 -3.02421 D2 -0.98079 -0.00029 0.02376 0.01427 0.03803 -0.94276 D3 1.12547 -0.00023 0.02284 0.01554 0.03837 1.16384 D4 1.09283 0.00051 0.02114 0.02468 0.04585 1.13868 D5 -3.11141 0.00055 0.02225 0.02608 0.04835 -3.06306 D6 -1.00515 0.00061 0.02132 0.02736 0.04870 -0.95645 D7 -0.97360 -0.00021 0.02495 0.01399 0.03893 -0.93467 D8 1.10534 -0.00017 0.02606 0.01539 0.04143 1.14677 D9 -3.07159 -0.00011 0.02513 0.01667 0.04178 -3.02981 D10 2.77385 -0.00060 -0.08878 -0.11896 -0.20776 2.56609 D11 -0.40412 -0.00055 -0.09872 -0.11622 -0.21496 -0.61908 D12 -1.41183 0.00019 -0.09036 -0.11766 -0.20801 -1.61984 D13 1.69338 0.00024 -0.10029 -0.11493 -0.21521 1.47817 D14 0.69090 -0.00048 -0.08936 -0.12431 -0.21366 0.47724 D15 -2.48707 -0.00043 -0.09929 -0.12157 -0.22086 -2.70793 D16 1.21336 -0.00052 -0.01513 -0.03839 -0.05353 1.15983 D17 -1.89036 -0.00045 -0.03256 -0.03210 -0.06468 -1.95504 D18 -0.97239 -0.00014 -0.01622 -0.03218 -0.04838 -1.02077 D19 2.20707 -0.00007 -0.03365 -0.02589 -0.05953 2.14754 D20 -3.04261 0.00030 -0.01920 -0.02349 -0.04269 -3.08530 D21 0.13685 0.00037 -0.03663 -0.01720 -0.05384 0.08301 D22 3.11072 0.00003 -0.00727 0.00310 -0.00423 3.10649 D23 -0.04697 0.00005 -0.00596 0.00510 -0.00092 -0.04789 D24 0.00336 0.00002 0.00208 0.00068 0.00277 0.00613 D25 3.12886 0.00003 0.00339 0.00268 0.00608 3.13494 D26 -3.11175 -0.00005 0.00748 -0.00229 0.00512 -3.10663 D27 0.03582 -0.00008 0.01037 -0.00450 0.00582 0.04164 D28 -0.00622 -0.00000 -0.00235 0.00044 -0.00191 -0.00813 D29 3.14135 -0.00004 0.00054 -0.00177 -0.00121 3.14014 D30 -0.00095 -0.00001 -0.00130 -0.00031 -0.00162 -0.00257 D31 3.13877 -0.00006 -0.00019 -0.00379 -0.00398 3.13479 D32 -3.12642 -0.00002 -0.00258 -0.00229 -0.00490 -3.13132 D33 0.01330 -0.00007 -0.00147 -0.00577 -0.00726 0.00604 D34 0.00126 -0.00002 0.00072 -0.00117 -0.00045 0.00080 D35 3.13830 -0.00000 -0.00009 -0.00010 -0.00018 3.13812 D36 -3.13845 0.00003 -0.00040 0.00232 0.00192 -3.13653 D37 -0.00140 0.00005 -0.00120 0.00339 0.00219 0.00078 D38 -0.00410 0.00004 -0.00099 0.00228 0.00130 -0.00281 D39 3.13407 0.00006 -0.00185 0.00370 0.00185 3.13592 D40 -3.14115 0.00002 -0.00018 0.00121 0.00103 -3.14012 D41 -0.00297 0.00004 -0.00105 0.00263 0.00158 -0.00139 D42 0.00672 -0.00003 0.00185 -0.00194 -0.00010 0.00662 D43 -3.14078 0.00001 -0.00101 0.00024 -0.00079 -3.14157 D44 -3.13147 -0.00005 0.00271 -0.00336 -0.00065 -3.13212 D45 0.00421 -0.00002 -0.00015 -0.00118 -0.00134 0.00287 Item Value Threshold Converged? Maximum Force 0.002226 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.462765 0.001800 NO RMS Displacement 0.142135 0.001200 NO Predicted change in Energy=-2.784212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036656 -0.099761 -0.057196 2 6 0 0.186580 0.312912 1.417587 3 1 0 1.253086 0.361311 1.652144 4 1 0 -0.239162 1.302901 1.608105 5 1 0 -0.266430 -0.387670 2.121756 6 6 0 -1.478428 -0.040399 -0.525537 7 6 0 -1.746409 0.298765 -1.859720 8 6 0 -3.046302 0.327129 -2.350295 9 6 0 -4.116166 0.012682 -1.516335 10 6 0 -3.867678 -0.327690 -0.191531 11 6 0 -2.563788 -0.357705 0.297135 12 1 0 -2.398931 -0.626164 1.332937 13 1 0 -4.691367 -0.569675 0.470453 14 1 0 -5.131147 0.036910 -1.894643 15 1 0 -3.224380 0.599053 -3.384429 16 1 0 -0.920624 0.554790 -2.515272 17 5 0 0.497847 -1.568162 -0.206437 18 1 0 -0.070459 -2.445363 0.370676 19 1 0 1.464744 -1.840226 -0.851665 20 1 0 0.542566 0.586167 -0.682399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547617 0.000000 3 H 2.190403 1.093067 0.000000 4 H 2.186709 1.094363 1.765031 0.000000 5 H 2.209869 1.091736 1.757963 1.767091 0.000000 6 C 1.517093 2.583178 3.516366 2.809388 2.932183 7 C 2.516181 3.804916 4.618882 3.912274 4.302753 8 C 3.807690 4.964741 5.874131 4.949857 5.313931 9 C 4.334066 5.216480 6.244171 5.143729 5.311917 10 C 3.840147 4.408701 5.485990 4.366193 4.280641 11 C 2.564855 3.044612 4.113582 3.143269 2.933939 12 H 2.791041 2.752072 3.796608 2.908885 2.286193 13 H 4.708031 5.046819 6.131855 4.962148 4.726520 14 H 5.417447 6.270986 7.310497 6.148455 6.322754 15 H 4.660515 5.897108 6.743240 5.859379 6.327809 16 H 2.692949 4.092895 4.704233 4.245738 4.776843 17 B 1.569767 2.504552 2.783446 3.475449 2.719956 18 H 2.384547 2.961448 3.357283 3.950844 2.709020 19 H 2.431995 3.379232 3.340751 4.339701 3.734717 20 H 1.094018 2.147402 2.450611 2.524126 3.076706 6 7 8 9 10 6 C 0.000000 7 C 1.402458 0.000000 8 C 2.433731 1.389673 0.000000 9 C 2.818184 2.411536 1.392471 0.000000 10 C 2.429530 2.770394 2.400773 1.390218 0.000000 11 C 1.398384 2.398141 2.776815 2.415727 1.392776 12 H 2.155080 3.387378 3.859281 3.387531 2.137827 13 H 3.405158 3.854435 3.386313 2.148795 1.084085 14 H 3.901639 3.395032 2.153701 1.083463 2.151716 15 H 3.410354 2.144600 1.084015 2.151485 3.386338 16 H 2.150451 1.084997 2.144190 3.391643 3.855344 17 B 2.518243 3.354914 4.555134 5.050151 4.538371 18 H 2.927358 3.913273 4.893468 5.096130 4.384004 19 H 3.465256 3.987851 5.224256 5.917906 5.581960 20 H 2.121699 2.589998 3.965973 4.767402 4.530601 11 12 13 14 15 11 C 0.000000 12 H 1.082651 0.000000 13 H 2.145125 2.449965 0.000000 14 H 3.398669 4.280414 2.480934 0.000000 15 H 3.860787 4.943284 4.286967 2.484195 0.000000 16 H 3.382642 4.288211 4.939380 4.287410 2.462658 17 B 3.330526 3.412969 5.327579 6.091952 5.352703 18 H 3.252755 3.107606 4.988080 6.074859 5.772045 19 H 4.443724 4.601567 6.423394 6.936658 5.861131 20 H 3.391138 3.766129 5.482617 5.827713 4.635840 16 17 18 19 20 16 H 0.000000 17 B 3.442341 0.000000 18 H 4.248811 1.193948 0.000000 19 H 3.767449 1.193829 2.053572 0.000000 20 H 2.345492 2.206734 3.267253 2.601239 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 -1.696201 0.414671 -0.189770 2 6 0 -2.535278 -0.760183 -0.747251 3 1 0 -3.579388 -0.465390 -0.880397 4 1 0 -2.153689 -1.075598 -1.723229 5 1 0 -2.527996 -1.630131 -0.087687 6 6 0 -0.202926 0.156122 -0.120091 7 6 0 0.682214 1.225429 -0.320085 8 6 0 2.057720 1.051273 -0.226052 9 6 0 2.585660 -0.201634 0.074744 10 6 0 1.721925 -1.271856 0.277956 11 6 0 0.343620 -1.094231 0.185498 12 1 0 -0.305973 -1.944880 0.348462 13 1 0 2.119191 -2.254034 0.507624 14 1 0 3.657688 -0.341693 0.145668 15 1 0 2.718530 1.894445 -0.391822 16 1 0 0.281465 2.203652 -0.564419 17 5 0 -2.238313 0.719491 1.251538 18 1 0 -2.087475 -0.101599 2.105101 19 1 0 -2.818533 1.726960 1.522793 20 1 0 -1.852651 1.273264 -0.849480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4445768 1.1323977 0.9848956 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 397.6304360239 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= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998829 -0.048268 0.001007 0.002997 Ang= -5.55 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) = -336.401408637 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 0.003324418 0.000100030 0.001928464 2 6 -0.001212093 0.002236607 0.001288963 3 1 -0.000014167 -0.000105444 -0.000445961 4 1 0.000222047 -0.000322011 -0.000118890 5 1 -0.000409239 -0.000107655 -0.000328789 6 6 -0.001378114 -0.000360728 -0.002610219 7 6 0.000078081 -0.000239054 0.001630392 8 6 -0.000825799 -0.000138980 0.000336981 9 6 0.000925174 0.000319528 -0.000660145 10 6 0.001180951 0.000150233 0.000664024 11 6 -0.000688845 0.000108938 -0.000277346 12 1 0.000300930 -0.000311367 0.000204362 13 1 0.000066623 -0.000037789 -0.000120053 14 1 0.000070621 -0.000019190 -0.000010073 15 1 -0.000029308 -0.000024908 0.000094536 16 1 -0.000088723 -0.000093144 -0.000099432 17 5 -0.000998896 -0.001879610 -0.001554085 18 1 0.000144018 0.000290138 0.000135470 19 1 -0.000223441 0.000463255 -0.000061529 20 1 -0.000444236 -0.000028851 0.000003328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324418 RMS 0.000890691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002775980 RMS 0.000568988 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= -3.74D-04 DEPred=-2.78D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 1.2000D+00 1.6643D+00 Trust test= 1.34D+00 RLast= 5.55D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00057 0.00266 0.00373 0.01137 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01774 0.01794 0.03462 0.04441 0.05266 Eigenvalues --- 0.05352 0.05483 0.06203 0.15208 0.15875 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16045 0.16092 0.16123 0.17687 0.19782 Eigenvalues --- 0.21984 0.22007 0.23660 0.25711 0.26031 Eigenvalues --- 0.28584 0.29566 0.31492 0.31589 0.34772 Eigenvalues --- 0.34793 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34834 0.34867 0.35477 0.38212 0.39984 Eigenvalues --- 0.41692 0.41847 0.42372 0.47959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-4.67605904D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.57921 -1.57921 Iteration 1 RMS(Cart)= 0.14015110 RMS(Int)= 0.03889385 Iteration 2 RMS(Cart)= 0.10412728 RMS(Int)= 0.00255879 Iteration 3 RMS(Cart)= 0.00416336 RMS(Int)= 0.00009672 Iteration 4 RMS(Cart)= 0.00000461 RMS(Int)= 0.00009668 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92457 0.00063 0.00680 0.00186 0.00866 2.93323 R2 2.86689 0.00061 -0.00299 0.00717 0.00418 2.87107 R3 2.96643 0.00083 -0.00233 0.00427 0.00193 2.96836 R4 2.06739 -0.00026 -0.00304 -0.00079 -0.00383 2.06356 R5 2.06560 -0.00011 -0.00037 -0.00007 -0.00044 2.06516 R6 2.06805 -0.00040 0.00021 -0.00168 -0.00147 2.06657 R7 2.06308 0.00003 -0.00080 -0.00013 -0.00094 2.06215 R8 2.65026 -0.00146 -0.00390 -0.00212 -0.00602 2.64424 R9 2.64256 -0.00051 0.00114 0.00187 0.00300 2.64557 R10 2.62610 -0.00006 -0.00278 0.00376 0.00098 2.62708 R11 2.05035 -0.00003 -0.00267 0.00066 -0.00201 2.04834 R12 2.63139 -0.00109 -0.00438 -0.00025 -0.00463 2.62676 R13 2.04849 -0.00009 -0.00034 0.00011 -0.00023 2.04826 R14 2.62713 0.00016 -0.00132 0.00279 0.00147 2.62861 R15 2.04745 -0.00006 -0.00055 0.00031 -0.00024 2.04721 R16 2.63197 -0.00134 -0.00531 -0.00050 -0.00581 2.62615 R17 2.04862 -0.00012 -0.00083 0.00025 -0.00058 2.04804 R18 2.04591 0.00032 -0.00091 0.00134 0.00043 2.04634 R19 2.25623 -0.00022 -0.00369 -0.00088 -0.00457 2.25167 R20 2.25601 -0.00025 -0.00691 -0.00035 -0.00726 2.24875 A1 2.00516 -0.00130 -0.00408 -0.00929 -0.01305 1.99211 A2 1.86598 0.00278 0.01196 0.02406 0.03576 1.90174 A3 1.87656 -0.00032 0.00856 -0.00160 0.00669 1.88326 A4 1.90800 -0.00157 -0.01761 -0.01153 -0.02900 1.87900 A5 1.87780 0.00071 0.00144 -0.00256 -0.00118 1.87662 A6 1.93038 -0.00029 0.00028 0.00123 0.00097 1.93135 A7 1.93589 -0.00050 -0.00368 -0.00158 -0.00526 1.93063 A8 1.92944 0.00014 -0.00334 0.00139 -0.00196 1.92748 A9 1.96457 -0.00052 0.00641 -0.00739 -0.00099 1.96359 A10 1.87776 0.00020 0.00680 0.00046 0.00726 1.88502 A11 1.87011 0.00056 -0.00492 0.00584 0.00091 1.87102 A12 1.88262 0.00018 -0.00115 0.00178 0.00063 1.88325 A13 2.07686 0.00123 0.00889 0.00756 0.01644 2.09329 A14 2.14972 -0.00166 -0.01111 -0.00782 -0.01894 2.13078 A15 2.05582 0.00044 0.00185 0.00069 0.00252 2.05834 A16 2.11706 -0.00010 -0.00207 0.00000 -0.00207 2.11499 A17 2.07878 0.00017 -0.00326 0.00139 -0.00187 2.07691 A18 2.08727 -0.00007 0.00539 -0.00140 0.00399 2.09126 A19 2.09746 -0.00021 0.00090 -0.00074 0.00016 2.09762 A20 2.08927 0.00015 -0.00010 0.00089 0.00079 2.09006 A21 2.09645 0.00006 -0.00082 -0.00015 -0.00096 2.09548 A22 2.08138 0.00011 0.00117 0.00047 0.00164 2.08301 A23 2.10086 -0.00009 -0.00169 0.00010 -0.00160 2.09927 A24 2.10094 -0.00003 0.00052 -0.00055 -0.00003 2.10090 A25 2.10245 -0.00006 -0.00073 -0.00052 -0.00126 2.10118 A26 2.09526 -0.00001 0.00126 -0.00095 0.00031 2.09557 A27 2.08547 0.00007 -0.00052 0.00148 0.00095 2.08643 A28 2.11218 -0.00018 -0.00113 0.00007 -0.00107 2.11111 A29 2.09546 -0.00015 0.00016 -0.00227 -0.00210 2.09336 A30 2.07553 0.00033 0.00096 0.00223 0.00319 2.07872 A31 2.07058 0.00010 -0.00446 0.00149 -0.00309 2.06749 A32 2.14163 -0.00054 0.00834 -0.00493 0.00329 2.14492 A33 2.07068 0.00044 -0.00340 0.00361 0.00010 2.07077 D1 -3.02421 -0.00030 0.05610 -0.05437 0.00169 -3.02252 D2 -0.94276 -0.00029 0.06005 -0.05390 0.00611 -0.93665 D3 1.16384 -0.00031 0.06060 -0.05569 0.00487 1.16871 D4 1.13868 0.00051 0.07240 -0.05129 0.02127 1.15995 D5 -3.06306 0.00053 0.07636 -0.05083 0.02569 -3.03737 D6 -0.95645 0.00050 0.07691 -0.05262 0.02445 -0.93200 D7 -0.93467 -0.00045 0.06148 -0.06459 -0.00324 -0.93791 D8 1.14677 -0.00043 0.06543 -0.06413 0.00118 1.14795 D9 -3.02981 -0.00046 0.06598 -0.06592 -0.00007 -3.02987 D10 2.56609 -0.00092 -0.32809 -0.02985 -0.35806 2.20803 D11 -0.61908 -0.00081 -0.33946 -0.01805 -0.35763 -0.97672 D12 -1.61984 0.00062 -0.32849 -0.01355 -0.34194 -1.96178 D13 1.47817 0.00074 -0.33986 -0.00175 -0.34151 1.13666 D14 0.47724 -0.00021 -0.33742 -0.02015 -0.35755 0.11969 D15 -2.70793 -0.00010 -0.34879 -0.00835 -0.35712 -3.06505 D16 1.15983 -0.00077 -0.08454 -0.04340 -0.12811 1.03172 D17 -1.95504 -0.00069 -0.10215 -0.05085 -0.15318 -2.10822 D18 -1.02077 0.00001 -0.07640 -0.04032 -0.11654 -1.13731 D19 2.14754 0.00010 -0.09401 -0.04778 -0.14161 2.00593 D20 -3.08530 0.00029 -0.06741 -0.03082 -0.09823 3.09966 D21 0.08301 0.00037 -0.08502 -0.03828 -0.12330 -0.04029 D22 3.10649 0.00012 -0.00668 0.01503 0.00832 3.11481 D23 -0.04789 0.00011 -0.00145 0.01503 0.01354 -0.03435 D24 0.00613 0.00006 0.00437 0.00410 0.00847 0.01460 D25 3.13494 0.00006 0.00960 0.00409 0.01369 -3.13456 D26 -3.10663 -0.00020 0.00809 -0.01794 -0.00989 -3.11652 D27 0.04164 -0.00026 0.00919 -0.02200 -0.01284 0.02880 D28 -0.00813 -0.00007 -0.00301 -0.00611 -0.00913 -0.01725 D29 3.14014 -0.00013 -0.00191 -0.01017 -0.01208 3.12807 D30 -0.00257 -0.00001 -0.00256 -0.00017 -0.00274 -0.00530 D31 3.13479 -0.00001 -0.00629 0.00216 -0.00412 3.13066 D32 -3.13132 -0.00001 -0.00774 -0.00019 -0.00795 -3.13927 D33 0.00604 -0.00001 -0.01146 0.00214 -0.00934 -0.00330 D34 0.00080 -0.00003 -0.00071 -0.00185 -0.00257 -0.00176 D35 3.13812 0.00002 -0.00028 0.00236 0.00208 3.14020 D36 -3.13653 -0.00003 0.00302 -0.00420 -0.00118 -3.13771 D37 0.00078 0.00002 0.00346 0.00002 0.00347 0.00425 D38 -0.00281 0.00002 0.00205 -0.00015 0.00190 -0.00090 D39 3.13592 0.00008 0.00292 0.00544 0.00836 -3.13891 D40 -3.14012 -0.00003 0.00163 -0.00437 -0.00275 3.14032 D41 -0.00139 0.00003 0.00249 0.00123 0.00371 0.00232 D42 0.00662 0.00003 -0.00016 0.00423 0.00406 0.01068 D43 -3.14157 0.00008 -0.00125 0.00823 0.00697 -3.13461 D44 -3.13212 -0.00003 -0.00103 -0.00133 -0.00236 -3.13448 D45 0.00287 0.00002 -0.00212 0.00267 0.00055 0.00341 Item Value Threshold Converged? Maximum Force 0.002776 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.770868 0.001800 NO RMS Displacement 0.239560 0.001200 NO Predicted change in Energy=-3.547824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016430 -0.163208 -0.076642 2 6 0 0.228977 0.478019 1.315452 3 1 0 1.296725 0.497113 1.547487 4 1 0 -0.138929 1.507731 1.331764 5 1 0 -0.266400 -0.067970 2.120004 6 6 0 -1.457161 -0.083344 -0.552242 7 6 0 -1.749284 0.465211 -1.805922 8 6 0 -3.054871 0.522247 -2.280076 9 6 0 -4.100164 0.024447 -1.510843 10 6 0 -3.825634 -0.531733 -0.265784 11 6 0 -2.519532 -0.590789 0.205251 12 1 0 -2.328803 -1.034090 1.174649 13 1 0 -4.631443 -0.925591 0.342589 14 1 0 -5.118293 0.069282 -1.878289 15 1 0 -3.256025 0.961380 -3.250399 16 1 0 -0.938914 0.857110 -2.409765 17 5 0 0.382099 -1.681418 -0.016683 18 1 0 -0.176047 -2.384439 0.766885 19 1 0 1.217002 -2.158603 -0.717610 20 1 0 0.600022 0.368452 -0.804492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552200 0.000000 3 H 2.190479 1.092836 0.000000 4 H 2.188755 1.093584 1.768895 0.000000 5 H 2.212873 1.091241 1.757969 1.766466 0.000000 6 C 1.519303 2.578076 3.511365 2.796200 2.925585 7 C 2.527470 3.695492 4.530403 3.677657 4.230381 8 C 3.815376 4.869645 5.795452 4.745448 5.242578 9 C 4.332325 5.189908 6.221191 5.096266 5.281036 10 C 3.831660 4.467637 5.530374 4.505925 4.309896 11 C 2.554958 3.151064 4.189146 3.367504 3.002702 12 H 2.769699 2.974649 3.953232 3.358732 2.465885 13 H 4.696310 5.151725 6.214422 5.204056 4.790440 14 H 5.415625 6.241823 7.285016 6.096527 6.288565 15 H 4.672517 5.764189 6.630445 5.568752 6.232066 16 H 2.708410 3.922362 4.559334 3.881020 4.671921 17 B 1.570790 2.541889 2.833578 3.501492 2.754850 18 H 2.381361 2.942557 3.328925 3.933122 2.684237 19 H 2.431829 3.472940 3.491396 4.413670 3.824040 20 H 1.091989 2.154957 2.456371 2.531322 3.081205 6 7 8 9 10 6 C 0.000000 7 C 1.399272 0.000000 8 C 2.429985 1.390192 0.000000 9 C 2.813539 2.409976 1.390022 0.000000 10 C 2.427503 2.770767 2.400483 1.390998 0.000000 11 C 1.399974 2.398591 2.775299 2.412861 1.389699 12 H 2.155418 3.386377 3.858041 3.386752 2.137221 13 H 3.403845 3.854513 3.385289 2.149428 1.083776 14 H 3.896868 3.392967 2.150423 1.083334 2.152292 15 H 3.406965 2.145452 1.083895 2.148597 3.385523 16 H 2.145559 1.083932 2.146212 3.390412 3.854697 17 B 2.494702 3.514567 4.668174 5.023263 4.369077 18 H 2.945571 4.149086 5.101021 5.137069 4.221185 19 H 3.388981 4.107027 5.279882 5.802343 5.317802 20 H 2.121262 2.555672 3.944520 4.765398 4.548292 11 12 13 14 15 11 C 0.000000 12 H 1.082878 0.000000 13 H 2.142690 2.450765 0.000000 14 H 3.395644 4.280084 2.481752 0.000000 15 H 3.859167 4.941932 4.285090 2.479227 0.000000 16 H 3.381283 4.284442 4.938445 4.286065 2.467092 17 B 3.107762 3.031054 5.082908 6.065051 5.538704 18 H 3.004086 2.573727 4.707315 6.119109 6.067894 19 H 4.155887 4.173476 6.070308 6.815175 6.013092 20 H 3.416334 3.802911 5.509860 5.825948 4.604685 16 17 18 19 20 16 H 0.000000 17 B 3.730420 0.000000 18 H 4.602250 1.191531 0.000000 19 H 4.075031 1.189986 2.048246 0.000000 20 H 2.276842 2.206830 3.263421 2.602733 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 -1.703075 0.463556 0.012188 2 6 0 -2.505374 -0.300863 -1.074689 3 1 0 -3.550226 0.019390 -1.078199 4 1 0 -2.088228 -0.104177 -2.066269 5 1 0 -2.499292 -1.380537 -0.916341 6 6 0 -0.206981 0.200993 -0.020172 7 6 0 0.688946 1.273696 -0.087902 8 6 0 2.063339 1.064709 -0.087008 9 6 0 2.573965 -0.225933 -0.011748 10 6 0 1.696772 -1.302772 0.064576 11 6 0 0.323183 -1.091793 0.066756 12 1 0 -0.340575 -1.944785 0.133492 13 1 0 2.082238 -2.313805 0.126208 14 1 0 3.644707 -0.390627 -0.012240 15 1 0 2.736281 1.912024 -0.150532 16 1 0 0.297164 2.282500 -0.148981 17 5 0 -2.230842 0.038853 1.429393 18 1 0 -2.175265 -1.111569 1.734657 19 1 0 -2.684462 0.814759 2.209307 20 1 0 -1.852778 1.532996 -0.150070 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4153701 1.1161839 1.0131018 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 397.9156904127 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-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.988502 -0.151188 0.001115 0.002344 Ang= -17.39 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) = -336.401693180 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.003561951 -0.001400852 0.004467356 2 6 -0.001665135 0.001809849 -0.001497999 3 1 0.000221971 0.000231461 -0.000129352 4 1 0.000663464 0.000119135 0.000172891 5 1 -0.001095951 -0.000495305 -0.000564283 6 6 -0.000579120 -0.001379426 -0.001199943 7 6 0.000237615 -0.000532300 0.000937551 8 6 -0.000025722 0.000686058 -0.000444630 9 6 -0.000258407 -0.000012407 0.000007344 10 6 -0.000359928 0.000031613 0.000256691 11 6 -0.000231164 0.000854917 0.000511313 12 1 0.000432029 -0.000122893 0.000214897 13 1 -0.000153036 -0.000012767 -0.000046752 14 1 -0.000096945 -0.000078876 0.000060785 15 1 0.000104244 -0.000109475 -0.000078296 16 1 0.000056139 0.000215161 -0.000600619 17 5 -0.001739854 0.000129197 -0.001423124 18 1 0.000200210 -0.000760684 0.000790208 19 1 0.000751204 -0.000169938 -0.001191531 20 1 -0.000023562 0.000997531 -0.000242507 ------------------------------------------------------------------- Cartesian Forces: Max 0.004467356 RMS 0.001018618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003435022 RMS 0.000683054 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= -2.85D-04 DEPred=-3.55D-04 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 9.22D-01 DXNew= 2.0182D+00 2.7658D+00 Trust test= 8.02D-01 RLast= 9.22D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00094 0.00267 0.00440 0.01184 0.01755 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.01776 0.01783 0.03456 0.04557 0.05113 Eigenvalues --- 0.05316 0.05510 0.06186 0.14604 0.15761 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16012 Eigenvalues --- 0.16063 0.16089 0.16168 0.16733 0.19271 Eigenvalues --- 0.21985 0.22009 0.23669 0.25365 0.25889 Eigenvalues --- 0.28667 0.29725 0.31545 0.31741 0.34786 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.34852 0.34887 0.35433 0.38219 0.39773 Eigenvalues --- 0.41653 0.41797 0.42345 0.48378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-5.29652968D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07660 -1.59361 1.51701 Iteration 1 RMS(Cart)= 0.13450174 RMS(Int)= 0.02869150 Iteration 2 RMS(Cart)= 0.07631104 RMS(Int)= 0.00138166 Iteration 3 RMS(Cart)= 0.00227034 RMS(Int)= 0.00010192 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00010192 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93323 -0.00142 -0.00586 -0.00117 -0.00704 2.92619 R2 2.87107 0.00092 0.00320 0.00183 0.00503 2.87609 R3 2.96836 0.00051 0.00239 -0.00028 0.00211 2.97048 R4 2.06356 0.00063 0.00263 0.00072 0.00334 2.06690 R5 2.06516 0.00019 0.00032 -0.00008 0.00024 2.06540 R6 2.06657 -0.00011 -0.00032 -0.00020 -0.00052 2.06605 R7 2.06215 0.00033 0.00070 0.00041 0.00111 2.06325 R8 2.64424 -0.00011 0.00329 -0.00292 0.00039 2.64463 R9 2.64557 0.00025 -0.00086 -0.00116 -0.00200 2.64357 R10 2.62708 0.00037 0.00274 -0.00424 -0.00150 2.62558 R11 2.04834 0.00045 0.00242 -0.00075 0.00167 2.05000 R12 2.62676 0.00056 0.00385 -0.00309 0.00073 2.62749 R13 2.04826 0.00001 0.00031 -0.00052 -0.00021 2.04805 R14 2.62861 0.00028 0.00138 -0.00292 -0.00156 2.62705 R15 2.04721 0.00007 0.00051 -0.00053 -0.00002 2.04719 R16 2.62615 0.00047 0.00466 -0.00276 0.00190 2.62805 R17 2.04804 0.00009 0.00075 -0.00070 0.00005 2.04809 R18 2.04634 0.00032 0.00091 -0.00163 -0.00072 2.04562 R19 2.25167 0.00088 0.00319 -0.00255 0.00064 2.25231 R20 2.24875 0.00130 0.00608 -0.00302 0.00306 2.25181 A1 1.99211 -0.00232 0.00292 -0.00599 -0.00339 1.98872 A2 1.90174 0.00344 -0.00875 0.01294 0.00446 1.90620 A3 1.88326 -0.00027 -0.00771 0.00517 -0.00239 1.88087 A4 1.87900 -0.00087 0.01469 -0.00649 0.00813 1.88713 A5 1.87662 0.00080 -0.00147 -0.00328 -0.00473 1.87189 A6 1.93135 -0.00085 -0.00019 -0.00270 -0.00238 1.92897 A7 1.93063 0.00013 0.00314 -0.00164 0.00149 1.93212 A8 1.92748 0.00073 0.00306 0.00140 0.00447 1.93195 A9 1.96359 -0.00161 -0.00623 -0.00409 -0.01032 1.95327 A10 1.88502 -0.00044 -0.00598 0.00101 -0.00497 1.88005 A11 1.87102 0.00088 0.00480 0.00197 0.00676 1.87778 A12 1.88325 0.00035 0.00115 0.00162 0.00277 1.88602 A13 2.09329 0.00051 -0.00728 -0.00149 -0.00903 2.08426 A14 2.13078 -0.00056 0.00922 0.00124 0.01020 2.14098 A15 2.05834 0.00007 -0.00158 0.00133 -0.00040 2.05794 A16 2.11499 0.00006 0.00183 -0.00063 0.00126 2.11625 A17 2.07691 0.00043 0.00299 0.00082 0.00379 2.08070 A18 2.09126 -0.00049 -0.00487 -0.00018 -0.00507 2.08619 A19 2.09762 -0.00007 -0.00086 0.00006 -0.00080 2.09683 A20 2.09006 -0.00006 0.00016 -0.00025 -0.00009 2.08998 A21 2.09548 0.00013 0.00071 0.00018 0.00089 2.09638 A22 2.08301 0.00002 -0.00100 0.00104 0.00001 2.08303 A23 2.09927 0.00011 0.00151 -0.00089 0.00063 2.09989 A24 2.10090 -0.00013 -0.00051 -0.00015 -0.00064 2.10026 A25 2.10118 -0.00016 0.00061 -0.00029 0.00032 2.10150 A26 2.09557 -0.00006 -0.00119 0.00018 -0.00100 2.09456 A27 2.08643 0.00021 0.00057 0.00012 0.00069 2.08712 A28 2.11111 0.00008 0.00101 -0.00134 -0.00028 2.11082 A29 2.09336 -0.00042 -0.00032 0.00088 0.00054 2.09389 A30 2.07872 0.00034 -0.00068 0.00045 -0.00026 2.07845 A31 2.06749 0.00103 0.00405 0.00461 0.00879 2.07628 A32 2.14492 -0.00104 -0.00776 -0.00415 -0.01178 2.13314 A33 2.07077 0.00001 0.00327 -0.00045 0.00295 2.07372 D1 -3.02252 -0.00001 -0.05376 -0.00247 -0.05621 -3.07873 D2 -0.93665 -0.00001 -0.05722 -0.00137 -0.05857 -0.99522 D3 1.16871 -0.00014 -0.05784 -0.00108 -0.05892 1.10980 D4 1.15995 0.00015 -0.06792 0.00046 -0.06761 1.09235 D5 -3.03737 0.00015 -0.07138 0.00156 -0.06997 -3.10734 D6 -0.93200 0.00003 -0.07200 0.00185 -0.07031 -1.00232 D7 -0.93791 -0.00064 -0.05931 -0.00673 -0.06590 -1.00381 D8 1.14795 -0.00064 -0.06277 -0.00563 -0.06826 1.07969 D9 -3.02987 -0.00076 -0.06339 -0.00535 -0.06860 -3.09847 D10 2.20803 -0.00098 0.28774 -0.00162 0.28626 2.49429 D11 -0.97672 -0.00050 0.29870 0.02862 0.32745 -0.64926 D12 -1.96178 0.00127 0.28936 0.00633 0.29558 -1.66620 D13 1.13666 0.00175 0.30032 0.03657 0.33678 1.47344 D14 0.11969 0.00023 0.29674 -0.00214 0.29458 0.41427 D15 -3.06505 0.00072 0.30770 0.02810 0.33577 -2.72928 D16 1.03172 -0.00119 0.07139 -0.06110 0.01045 1.04217 D17 -2.10822 -0.00106 0.08639 -0.06703 0.01951 -2.08872 D18 -1.13731 0.00007 0.06446 -0.05767 0.00661 -1.13070 D19 2.00593 0.00021 0.07946 -0.06361 0.01567 2.02160 D20 3.09966 0.00009 0.05723 -0.04842 0.00884 3.10850 D21 -0.04029 0.00022 0.07223 -0.05436 0.01791 -0.02238 D22 3.11481 0.00040 0.00705 0.01844 0.02541 3.14022 D23 -0.03435 0.00036 0.00243 0.01971 0.02209 -0.01226 D24 0.01460 -0.00005 -0.00355 -0.01056 -0.01410 0.00050 D25 -3.13456 -0.00009 -0.00817 -0.00929 -0.01743 3.13120 D26 -3.11652 -0.00042 -0.00853 -0.01609 -0.02469 -3.14121 D27 0.02880 -0.00037 -0.00981 -0.01289 -0.02276 0.00604 D28 -0.01725 0.00006 0.00219 0.01350 0.01571 -0.00155 D29 3.12807 0.00011 0.00091 0.01670 0.01764 -3.13748 D30 -0.00530 -0.00000 0.00225 0.00204 0.00427 -0.00104 D31 3.13066 0.00008 0.00572 0.00086 0.00658 3.13724 D32 -3.13927 0.00003 0.00682 0.00076 0.00757 -3.13170 D33 -0.00330 0.00011 0.01029 -0.00042 0.00987 0.00657 D34 -0.00176 0.00004 0.00049 0.00384 0.00434 0.00258 D35 3.14020 0.00004 0.00043 -0.00014 0.00030 3.14050 D36 -3.13771 -0.00003 -0.00300 0.00503 0.00203 -3.13568 D37 0.00425 -0.00004 -0.00306 0.00104 -0.00201 0.00224 D38 -0.00090 -0.00003 -0.00183 -0.00091 -0.00273 -0.00363 D39 -3.13891 -0.00004 -0.00217 -0.00478 -0.00695 3.13733 D40 3.14032 -0.00003 -0.00177 0.00308 0.00131 -3.14155 D41 0.00232 -0.00003 -0.00211 -0.00079 -0.00291 -0.00059 D42 0.01068 -0.00002 0.00046 -0.00798 -0.00753 0.00315 D43 -3.13461 -0.00007 0.00173 -0.01115 -0.00944 3.13914 D44 -3.13448 -0.00002 0.00081 -0.00414 -0.00333 -3.13781 D45 0.00341 -0.00007 0.00208 -0.00731 -0.00524 -0.00183 Item Value Threshold Converged? Maximum Force 0.003435 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.640996 0.001800 NO RMS Displacement 0.208835 0.001200 NO Predicted change in Energy=-5.724580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023756 -0.116058 -0.052357 2 6 0 0.161694 0.349317 1.412842 3 1 0 1.220380 0.358528 1.684250 4 1 0 -0.225346 1.362827 1.548196 5 1 0 -0.353762 -0.306735 2.117105 6 6 0 -1.466184 -0.073697 -0.536068 7 6 0 -1.737824 0.304342 -1.855856 8 6 0 -3.039983 0.354523 -2.337823 9 6 0 -4.105080 0.024959 -1.507045 10 6 0 -3.852975 -0.350918 -0.192611 11 6 0 -2.548641 -0.401596 0.287178 12 1 0 -2.377014 -0.694889 1.314955 13 1 0 -4.675437 -0.606181 0.465434 14 1 0 -5.121587 0.064080 -1.879577 15 1 0 -3.222702 0.654555 -3.363093 16 1 0 -0.914912 0.572428 -2.509898 17 5 0 0.497104 -1.592168 -0.196241 18 1 0 -0.005304 -2.448342 0.463384 19 1 0 1.385368 -1.883255 -0.935280 20 1 0 0.552858 0.558087 -0.692163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548475 0.000000 3 H 2.188357 1.092961 0.000000 4 H 2.188495 1.093309 1.765574 0.000000 5 H 2.202686 1.091826 1.762913 1.768498 0.000000 6 C 1.521963 2.574330 3.512015 2.819120 2.886366 7 C 2.523367 3.780818 4.613703 3.872409 4.251289 8 C 3.813454 4.931354 5.858991 4.903060 5.243989 9 C 4.335114 5.180378 6.217408 5.116320 5.226554 10 C 3.838978 4.380111 5.455717 4.373445 4.192997 11 C 2.563564 3.029340 4.090857 3.178215 2.859217 12 H 2.782519 2.746814 3.766604 2.986348 2.210804 13 H 4.706004 5.020796 6.097281 4.985246 4.636222 14 H 5.418401 6.231728 7.280666 6.116334 6.232425 15 H 4.667770 5.861472 6.730845 5.797115 6.259988 16 H 2.703273 4.073911 4.711274 4.191463 4.743097 17 B 1.571908 2.543818 2.804387 3.506706 2.779906 18 H 2.388698 2.959097 3.297171 3.968658 2.728131 19 H 2.426554 3.463442 3.451775 4.393074 3.850590 20 H 1.093758 2.151195 2.476438 2.504479 3.076014 6 7 8 9 10 6 C 0.000000 7 C 1.399480 0.000000 8 C 2.430337 1.389398 0.000000 9 C 2.813593 2.409072 1.390409 0.000000 10 C 2.427259 2.769407 2.400112 1.390172 0.000000 11 C 1.398916 2.397576 2.775566 2.413233 1.390702 12 H 2.154478 3.385421 3.857925 3.386456 2.137646 13 H 3.403800 3.853182 3.384659 2.148097 1.083802 14 H 3.896918 3.392365 2.151144 1.083326 2.151152 15 H 3.407019 2.144591 1.083782 2.149394 3.385288 16 H 2.148810 1.084816 2.143133 3.388600 3.854167 17 B 2.505141 3.368378 4.570225 5.051080 4.523704 18 H 2.961758 3.994718 4.991201 5.177642 4.431037 19 H 3.400767 3.922674 5.153494 5.840652 5.508162 20 H 2.121332 2.581820 3.957037 4.758640 4.526280 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 2.144037 2.452000 0.000000 14 H 3.395841 4.279457 2.479390 0.000000 15 H 3.859312 4.941692 4.284567 2.480976 0.000000 16 H 3.382518 4.286413 4.937942 4.283904 2.461825 17 B 3.305710 3.368883 5.307086 6.094790 5.377143 18 H 3.269370 3.069980 5.020329 6.162636 5.884007 19 H 4.377915 4.542168 6.350298 6.857424 5.793881 20 H 3.391076 3.765983 5.480021 5.818361 4.625800 16 17 18 19 20 16 H 0.000000 17 B 3.468756 0.000000 18 H 4.335071 1.191870 0.000000 19 H 3.714981 1.191605 2.051720 0.000000 20 H 2.336390 2.207406 3.268861 2.590816 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 -1.705772 0.418689 -0.177967 2 6 0 -2.501499 -0.753658 -0.802623 3 1 0 -3.558943 -0.494752 -0.899278 4 1 0 -2.123697 -0.988170 -1.801419 5 1 0 -2.437600 -1.658797 -0.195396 6 6 0 -0.206931 0.169836 -0.088975 7 6 0 0.680193 1.228971 -0.312110 8 6 0 2.055408 1.044978 -0.238925 9 6 0 2.577058 -0.208301 0.061758 10 6 0 1.709835 -1.271755 0.284397 11 6 0 0.333662 -1.084856 0.211810 12 1 0 -0.321908 -1.928323 0.386718 13 1 0 2.104929 -2.254128 0.515638 14 1 0 3.648875 -0.355198 0.118556 15 1 0 2.720252 1.881470 -0.420163 16 1 0 0.284109 2.208871 -0.556525 17 5 0 -2.242912 0.693239 1.273583 18 1 0 -2.189487 -0.179592 2.083439 19 1 0 -2.712101 1.742009 1.589599 20 1 0 -1.851604 1.296992 -0.813281 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4119018 1.1362989 0.9933183 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 397.8953231128 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-1704971/272967/Gau-6032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989191 0.146621 0.000303 -0.001984 Ang= 16.86 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) = -336.401797412 A.U. after 13 cycles NFock= 13 Conv=0.69D-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 0.002142023 0.000446774 0.002962804 2 6 -0.000944581 0.000210882 -0.000988939 3 1 -0.000080539 -0.000151367 0.000255230 4 1 -0.000094515 0.000090215 -0.000068377 5 1 0.000833261 0.000258649 0.000063262 6 6 0.000213864 0.001556946 0.000046446 7 6 0.000524647 -0.000739156 -0.000291891 8 6 -0.000404522 -0.000192360 -0.000498917 9 6 -0.000423580 0.000178492 -0.000446493 10 6 0.000248920 -0.000315365 0.000496179 11 6 0.000073573 -0.000934884 -0.000424133 12 1 -0.000046690 -0.000320525 0.000099074 13 1 -0.000042902 0.000047006 0.000089013 14 1 -0.000093686 0.000051784 0.000025286 15 1 0.000014180 0.000080427 -0.000036023 16 1 0.000069760 0.000007608 0.000024393 17 5 -0.001509947 0.000525319 -0.001094272 18 1 -0.000353740 -0.000350170 0.000702828 19 1 0.000096569 -0.000315163 -0.000888976 20 1 -0.000222094 -0.000135112 -0.000026496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962804 RMS 0.000679249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002936075 RMS 0.000543222 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= -1.04D-04 DEPred=-5.72D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 7.96D-01 DXNew= 3.3941D+00 2.3879D+00 Trust test= 1.82D+00 RLast= 7.96D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00036 0.00235 0.00302 0.01553 0.01724 Eigenvalues --- 0.01764 0.01765 0.01765 0.01768 0.01770 Eigenvalues --- 0.01776 0.01807 0.03391 0.04349 0.04689 Eigenvalues --- 0.05378 0.05497 0.05887 0.11516 0.15671 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16028 Eigenvalues --- 0.16038 0.16075 0.16148 0.16256 0.20668 Eigenvalues --- 0.21989 0.22033 0.23684 0.25807 0.27720 Eigenvalues --- 0.28859 0.29750 0.31565 0.32703 0.34781 Eigenvalues --- 0.34809 0.34811 0.34813 0.34813 0.34827 Eigenvalues --- 0.34847 0.34983 0.35778 0.38234 0.40009 Eigenvalues --- 0.41749 0.41953 0.42335 0.51713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.08065875D-03. DidBck=T Rises=F RFO-DIIS coefs: -0.25534 0.81731 -2.00000 2.43803 Iteration 1 RMS(Cart)= 0.13314094 RMS(Int)= 0.00586463 Iteration 2 RMS(Cart)= 0.01258530 RMS(Int)= 0.00018895 Iteration 3 RMS(Cart)= 0.00007031 RMS(Int)= 0.00018563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92619 -0.00061 -0.00545 0.00046 -0.00499 2.92120 R2 2.87609 0.00015 -0.00352 0.00696 0.00344 2.87953 R3 2.97048 -0.00034 0.00010 0.00128 0.00138 2.97186 R4 2.06690 -0.00018 0.00218 -0.00015 0.00203 2.06893 R5 2.06540 -0.00002 0.00046 -0.00035 0.00011 2.06551 R6 2.06605 0.00011 0.00097 -0.00132 -0.00035 2.06571 R7 2.06325 -0.00051 0.00026 0.00012 0.00038 2.06364 R8 2.64463 0.00036 0.00817 -0.00794 0.00022 2.64485 R9 2.64357 0.00011 -0.00056 -0.00090 -0.00147 2.64209 R10 2.62558 0.00073 0.00574 -0.00628 -0.00054 2.62504 R11 2.05000 0.00004 0.00291 -0.00176 0.00115 2.05116 R12 2.62749 0.00031 0.00786 -0.00737 0.00050 2.62800 R13 2.04805 0.00005 0.00089 -0.00102 -0.00012 2.04793 R14 2.62705 0.00069 0.00335 -0.00393 -0.00057 2.62648 R15 2.04719 0.00008 0.00098 -0.00094 0.00003 2.04722 R16 2.62805 0.00005 0.00837 -0.00736 0.00102 2.62906 R17 2.04809 0.00008 0.00148 -0.00141 0.00007 2.04816 R18 2.04562 0.00017 0.00212 -0.00234 -0.00022 2.04541 R19 2.25231 0.00079 0.00689 -0.00575 0.00114 2.25345 R20 2.25181 0.00070 0.01001 -0.00731 0.00269 2.25450 A1 1.98872 0.00120 0.01626 -0.01691 -0.00127 1.98746 A2 1.90620 0.00194 -0.03973 0.04568 0.00642 1.91262 A3 1.88087 -0.00080 -0.01314 0.01144 -0.00128 1.87959 A4 1.88713 -0.00294 0.02967 -0.02934 0.00011 1.88724 A5 1.87189 0.00023 0.00423 -0.00815 -0.00385 1.86805 A6 1.92897 0.00035 0.00213 -0.00359 -0.00036 1.92861 A7 1.93212 0.00014 0.00612 -0.00535 0.00078 1.93290 A8 1.93195 -0.00021 0.00041 0.00248 0.00289 1.93484 A9 1.95327 0.00062 0.00349 -0.00942 -0.00591 1.94736 A10 1.88005 0.00003 -0.00744 0.00417 -0.00328 1.87678 A11 1.87778 -0.00056 -0.00128 0.00476 0.00350 1.88128 A12 1.88602 -0.00005 -0.00199 0.00411 0.00213 1.88816 A13 2.08426 -0.00002 -0.00958 0.00363 -0.00584 2.07842 A14 2.14098 0.00005 0.01265 -0.00661 0.00615 2.14713 A15 2.05794 -0.00003 -0.00345 0.00305 -0.00033 2.05761 A16 2.11625 0.00005 0.00252 -0.00155 0.00095 2.11720 A17 2.08070 -0.00009 0.00110 0.00130 0.00242 2.08311 A18 2.08619 0.00004 -0.00370 0.00028 -0.00341 2.08278 A19 2.09683 -0.00010 -0.00047 -0.00022 -0.00069 2.09614 A20 2.08998 0.00002 -0.00008 0.00008 -0.00001 2.08997 A21 2.09638 0.00008 0.00056 0.00014 0.00070 2.09708 A22 2.08303 -0.00014 -0.00254 0.00239 -0.00014 2.08289 A23 2.09989 0.00011 0.00253 -0.00198 0.00054 2.10044 A24 2.10026 0.00003 0.00001 -0.00042 -0.00041 2.09985 A25 2.10150 0.00013 0.00129 -0.00096 0.00033 2.10183 A26 2.09456 -0.00003 -0.00082 0.00013 -0.00068 2.09388 A27 2.08712 -0.00009 -0.00048 0.00083 0.00035 2.08747 A28 2.11082 0.00009 0.00257 -0.00269 -0.00013 2.11069 A29 2.09389 0.00005 -0.00000 0.00036 0.00037 2.09426 A30 2.07845 -0.00014 -0.00256 0.00231 -0.00024 2.07822 A31 2.07628 -0.00043 -0.00279 0.00767 0.00506 2.08134 A32 2.13314 0.00027 0.00047 -0.00823 -0.00757 2.12556 A33 2.07372 0.00017 0.00150 0.00077 0.00246 2.07617 D1 -3.07873 -0.00067 -0.01678 -0.01018 -0.02693 -3.10566 D2 -0.99522 -0.00068 -0.02186 -0.00683 -0.02865 -1.02387 D3 1.10980 -0.00046 -0.02173 -0.00626 -0.02795 1.08185 D4 1.09235 0.00088 -0.03622 0.00566 -0.03090 1.06145 D5 -3.10734 0.00087 -0.04130 0.00901 -0.03261 -3.13995 D6 -1.00232 0.00108 -0.04117 0.00959 -0.03191 -1.03423 D7 -1.00381 -0.00018 -0.01077 -0.02290 -0.03339 -1.03720 D8 1.07969 -0.00019 -0.01585 -0.01955 -0.03511 1.04459 D9 -3.09847 0.00002 -0.01572 -0.01898 -0.03440 -3.13288 D10 2.49429 -0.00026 0.30401 -0.09795 0.20624 2.70053 D11 -0.64926 -0.00098 0.26966 -0.05484 0.21505 -0.43422 D12 -1.66620 0.00089 0.28585 -0.07196 0.21369 -1.45251 D13 1.47344 0.00017 0.25151 -0.02886 0.22249 1.69593 D14 0.41427 -0.00015 0.30774 -0.09648 0.21121 0.62548 D15 -2.72928 -0.00087 0.27340 -0.05338 0.22002 -2.50926 D16 1.04217 -0.00001 0.17351 -0.15077 0.02302 1.06519 D17 -2.08872 -0.00027 0.20031 -0.17256 0.02803 -2.06069 D18 -1.13070 -0.00083 0.16070 -0.13995 0.02041 -1.11029 D19 2.02160 -0.00109 0.18750 -0.16174 0.02542 2.04701 D20 3.10850 0.00042 0.13599 -0.11086 0.02519 3.13369 D21 -0.02238 0.00015 0.16279 -0.13266 0.03020 0.00781 D22 3.14022 -0.00036 -0.02524 0.03243 0.00703 -3.13593 D23 -0.01226 -0.00041 -0.03142 0.03506 0.00351 -0.00875 D24 0.00050 0.00032 0.00725 -0.00861 -0.00133 -0.00084 D25 3.13120 0.00027 0.00107 -0.00599 -0.00485 3.12634 D26 -3.14121 0.00037 0.02283 -0.02960 -0.00689 3.13509 D27 0.00604 0.00030 0.02000 -0.02655 -0.00664 -0.00060 D28 -0.00155 -0.00034 -0.01107 0.01288 0.00181 0.00027 D29 -3.13748 -0.00041 -0.01390 0.01594 0.00206 -3.13542 D30 -0.00104 -0.00008 -0.00021 0.00075 0.00051 -0.00053 D31 3.13724 -0.00013 0.00325 -0.00147 0.00177 3.13901 D32 -3.13170 -0.00003 0.00593 -0.00189 0.00399 -3.12771 D33 0.00657 -0.00008 0.00939 -0.00411 0.00526 0.01183 D34 0.00258 -0.00015 -0.00322 0.00309 -0.00012 0.00246 D35 3.14050 -0.00005 -0.00085 0.00056 -0.00028 3.14022 D36 -3.13568 -0.00010 -0.00670 0.00532 -0.00139 -3.13707 D37 0.00224 0.00000 -0.00433 0.00279 -0.00155 0.00069 D38 -0.00363 0.00013 -0.00058 0.00117 0.00060 -0.00303 D39 3.13733 0.00013 0.00055 -0.00183 -0.00129 3.13604 D40 -3.14155 0.00003 -0.00296 0.00370 0.00076 -3.14079 D41 -0.00059 0.00004 -0.00183 0.00071 -0.00113 -0.00172 D42 0.00315 0.00012 0.00792 -0.00938 -0.00148 0.00167 D43 3.13914 0.00019 0.01073 -0.01241 -0.00172 3.13741 D44 -3.13781 0.00012 0.00680 -0.00639 0.00041 -3.13741 D45 -0.00183 0.00018 0.00961 -0.00942 0.00016 -0.00167 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.457661 0.001800 NO RMS Displacement 0.143238 0.001200 NO Predicted change in Energy=-6.478119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030574 -0.081650 -0.029026 2 6 0 0.129318 0.253141 1.471623 3 1 0 1.184366 0.256976 1.757202 4 1 0 -0.275811 1.243598 1.694750 5 1 0 -0.384449 -0.475238 2.102524 6 6 0 -1.474298 -0.057476 -0.515847 7 6 0 -1.731922 0.189911 -1.869102 8 6 0 -3.030321 0.228942 -2.361315 9 6 0 -4.106915 0.019567 -1.506280 10 6 0 -3.869008 -0.225130 -0.158960 11 6 0 -2.567459 -0.264272 0.330924 12 1 0 -2.407555 -0.452706 1.384714 13 1 0 -4.700701 -0.384578 0.517476 14 1 0 -5.121200 0.050377 -1.885637 15 1 0 -3.200849 0.425007 -3.413419 16 1 0 -0.901448 0.367922 -2.544953 17 5 0 0.558750 -1.511189 -0.315924 18 1 0 0.085241 -2.457702 0.233531 19 1 0 1.478830 -1.674360 -1.057646 20 1 0 0.512900 0.678664 -0.599301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545833 0.000000 3 H 2.186632 1.093021 0.000000 4 H 2.188111 1.093124 1.763360 0.000000 5 H 2.196279 1.092029 1.765379 1.769881 0.000000 6 C 1.523784 2.572568 3.511998 2.831237 2.866733 7 C 2.520756 3.824743 4.653957 3.991436 4.246401 8 C 3.812416 4.967426 5.892924 5.006847 5.236637 9 C 4.336943 5.183448 6.221280 5.140253 5.208171 10 C 3.843312 4.344440 5.425928 4.301682 4.161612 11 C 2.568793 2.973469 4.047488 3.063551 2.819327 12 H 2.790409 2.634672 3.680257 2.741879 2.146792 13 H 4.711743 4.964491 6.048349 4.859690 4.598982 14 H 5.420231 6.235403 7.285130 6.141722 6.214379 15 H 4.664918 5.914659 6.781863 5.943007 6.258448 16 H 2.700079 4.148318 4.782413 4.374165 4.751552 17 B 1.572639 2.548057 2.795649 3.511147 2.794943 18 H 2.393318 2.980517 3.301382 3.995640 2.764761 19 H 2.423445 3.454511 3.426389 4.378234 3.859582 20 H 1.094831 2.148705 2.486321 2.490760 3.071902 6 7 8 9 10 6 C 0.000000 7 C 1.399597 0.000000 8 C 2.430842 1.389114 0.000000 9 C 2.813816 2.408578 1.390675 0.000000 10 C 2.426955 2.768390 2.399988 1.389872 0.000000 11 C 1.398136 2.396773 2.775906 2.413671 1.391240 12 H 2.153905 3.384783 3.858136 3.386548 2.137889 13 H 3.403591 3.852200 3.384378 2.147441 1.083837 14 H 3.897159 3.392189 2.151727 1.083345 2.150651 15 H 3.407300 2.144279 1.083717 2.150004 3.385353 16 H 2.150905 1.085425 2.141293 3.387507 3.853710 17 B 2.507296 3.248581 4.482533 5.052582 4.613418 18 H 2.958853 3.838359 4.863950 5.170877 4.557907 19 H 3.410106 3.800381 5.065032 5.854161 5.613134 20 H 2.120807 2.624976 3.982632 4.753915 4.495760 11 12 13 14 15 11 C 0.000000 12 H 1.082382 0.000000 13 H 2.144761 2.452604 0.000000 14 H 3.396136 4.279270 2.478095 0.000000 15 H 3.859584 4.941839 4.284497 2.482380 0.000000 16 H 3.383183 4.287665 4.937515 4.282737 2.458604 17 B 3.427301 3.579318 5.442943 6.096254 5.241938 18 H 3.443463 3.399891 5.223381 6.155352 5.692859 19 H 4.504323 4.749900 6.506239 6.871730 5.644148 20 H 3.353066 3.707475 5.436848 5.813130 4.666426 16 17 18 19 20 16 H 0.000000 17 B 3.260645 0.000000 18 H 4.083831 1.192476 0.000000 19 H 3.471127 1.193031 2.054958 0.000000 20 H 2.425388 2.208588 3.273117 2.584536 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 -1.709662 0.364845 -0.251580 2 6 0 -2.507612 -0.914041 -0.594110 3 1 0 -3.570414 -0.687455 -0.711606 4 1 0 -2.158280 -1.350914 -1.533274 5 1 0 -2.412019 -1.668879 0.189222 6 6 0 -0.208489 0.138513 -0.120537 7 6 0 0.663297 1.210125 -0.345275 8 6 0 2.039950 1.053966 -0.244890 9 6 0 2.579123 -0.184727 0.085125 10 6 0 1.727736 -1.260192 0.309311 11 6 0 0.349357 -1.100523 0.208680 12 1 0 -0.293142 -1.953768 0.383946 13 1 0 2.137183 -2.231366 0.562052 14 1 0 3.652207 -0.311309 0.163253 15 1 0 2.691785 1.900456 -0.426572 16 1 0 0.256416 2.179210 -0.616331 17 5 0 -2.234038 0.966255 1.103606 18 1 0 -2.157300 0.314034 2.098954 19 1 0 -2.722163 2.053314 1.161572 20 1 0 -1.856289 1.077600 -1.069587 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4058806 1.1587020 0.9760213 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 397.9961157981 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= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998586 0.053097 -0.001478 -0.002232 Ang= 6.10 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) = -336.401331899 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 0.000442053 0.001615899 0.002208776 2 6 0.000106811 -0.000804892 -0.001021989 3 1 -0.000246064 -0.000329432 0.000337449 4 1 -0.000504390 0.000086605 -0.000133695 5 1 0.001548236 0.000371956 0.000599243 6 6 0.000772422 0.001830888 0.000270879 7 6 0.000508993 -0.000407875 -0.001191768 8 6 -0.000364880 -0.000480650 -0.000295317 9 6 -0.000522456 0.000044056 -0.000413682 10 6 0.000193334 -0.000272983 0.000258821 11 6 0.000114545 -0.001386695 -0.000264657 12 1 -0.000460445 -0.000066708 -0.000179544 13 1 0.000015200 0.000069372 0.000137476 14 1 -0.000064094 0.000087242 -0.000027998 15 1 -0.000032887 0.000140698 -0.000050218 16 1 0.000065287 0.000031914 0.000370813 17 5 -0.000822396 0.000662674 -0.000534660 18 1 -0.000292394 0.000018751 0.000550137 19 1 -0.000428223 -0.000556169 -0.000630763 20 1 -0.000028649 -0.000654654 0.000010695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208776 RMS 0.000650098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003180917 RMS 0.000717527 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 4 5 6 8 9 DE= 4.66D-04 DEPred=-6.48D-04 R=-7.19D-01 Trust test=-7.19D-01 RLast= 5.39D-01 DXMaxT set to 1.19D+00 ITU= -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00018 0.00157 0.00305 0.01505 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01770 0.01771 Eigenvalues --- 0.01779 0.01833 0.03574 0.04402 0.04614 Eigenvalues --- 0.05416 0.05490 0.05733 0.12181 0.15643 Eigenvalues --- 0.15998 0.16000 0.16000 0.16004 0.16031 Eigenvalues --- 0.16057 0.16059 0.16195 0.16242 0.21236 Eigenvalues --- 0.21992 0.22120 0.23673 0.25983 0.28235 Eigenvalues --- 0.29490 0.30289 0.31560 0.34185 0.34781 Eigenvalues --- 0.34802 0.34813 0.34813 0.34817 0.34837 Eigenvalues --- 0.34848 0.35022 0.37222 0.38301 0.41195 Eigenvalues --- 0.41760 0.42307 0.42650 0.59995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.17215597D-03. RFO-DIIS uses 4 points instead of 5 DidBck=T Rises=T En-DIIS coefs: 0.44429 0.00000 0.55571 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14813944 RMS(Int)= 0.03154933 Iteration 2 RMS(Cart)= 0.08018483 RMS(Int)= 0.00162913 Iteration 3 RMS(Cart)= 0.00251738 RMS(Int)= 0.00023130 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00023130 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92120 -0.00026 0.00669 -0.00140 0.00529 2.92649 R2 2.87953 0.00022 -0.00471 0.01339 0.00869 2.88822 R3 2.97186 -0.00058 -0.00194 0.00451 0.00257 2.97443 R4 2.06893 -0.00047 -0.00298 -0.00083 -0.00381 2.06512 R5 2.06551 -0.00015 -0.00019 -0.00052 -0.00071 2.06480 R6 2.06571 0.00024 0.00048 -0.00200 -0.00152 2.06419 R7 2.06364 -0.00063 -0.00083 -0.00032 -0.00114 2.06249 R8 2.64485 0.00096 -0.00034 -0.00549 -0.00585 2.63900 R9 2.64209 0.00029 0.00193 0.00181 0.00372 2.64581 R10 2.62504 0.00067 0.00113 0.00005 0.00118 2.62622 R11 2.05116 -0.00018 -0.00157 -0.00043 -0.00200 2.04916 R12 2.62800 0.00020 -0.00069 -0.00447 -0.00513 2.62287 R13 2.04793 0.00008 0.00019 -0.00042 -0.00023 2.04770 R14 2.62648 0.00056 0.00118 0.00080 0.00201 2.62848 R15 2.04722 0.00007 -0.00001 -0.00016 -0.00017 2.04705 R16 2.62906 0.00018 -0.00162 -0.00462 -0.00624 2.62282 R17 2.04816 0.00006 -0.00006 -0.00054 -0.00061 2.04755 R18 2.04541 -0.00023 0.00052 -0.00076 -0.00024 2.04516 R19 2.25345 0.00035 -0.00099 -0.00406 -0.00506 2.24840 R20 2.25450 0.00014 -0.00320 -0.00443 -0.00762 2.24688 A1 1.98746 0.00318 0.00259 -0.01371 -0.01024 1.97721 A2 1.91262 0.00024 -0.00605 0.06347 0.05698 1.96960 A3 1.87959 -0.00081 0.00204 0.00897 0.01046 1.89004 A4 1.88724 -0.00313 -0.00458 -0.04586 -0.05029 1.83695 A5 1.86805 -0.00033 0.00477 -0.01256 -0.00803 1.86001 A6 1.92861 0.00088 0.00152 -0.00173 -0.00164 1.92697 A7 1.93290 0.00012 -0.00126 -0.00572 -0.00700 1.92590 A8 1.93484 -0.00057 -0.00409 0.00373 -0.00036 1.93448 A9 1.94736 0.00158 0.00902 -0.01113 -0.00214 1.94522 A10 1.87678 0.00024 0.00458 0.00363 0.00821 1.88499 A11 1.88128 -0.00118 -0.00570 0.00479 -0.00094 1.88034 A12 1.88816 -0.00026 -0.00273 0.00549 0.00274 1.89090 A13 2.07842 -0.00114 0.00826 0.00489 0.01338 2.09181 A14 2.14713 0.00147 -0.00908 -0.00704 -0.01589 2.13124 A15 2.05761 -0.00033 0.00040 0.00198 0.00250 2.06011 A16 2.11720 0.00016 -0.00123 -0.00039 -0.00167 2.11553 A17 2.08311 -0.00041 -0.00345 0.00164 -0.00178 2.08133 A18 2.08278 0.00025 0.00471 -0.00123 0.00351 2.08629 A19 2.09614 -0.00003 0.00083 -0.00098 -0.00016 2.09597 A20 2.08997 0.00003 0.00005 0.00070 0.00075 2.09072 A21 2.09708 0.00000 -0.00089 0.00028 -0.00060 2.09648 A22 2.08289 -0.00021 0.00007 0.00155 0.00164 2.08453 A23 2.10044 0.00008 -0.00065 -0.00093 -0.00159 2.09885 A24 2.09985 0.00012 0.00058 -0.00062 -0.00005 2.09981 A25 2.10183 0.00033 -0.00036 -0.00031 -0.00067 2.10117 A26 2.09388 -0.00006 0.00094 -0.00087 0.00006 2.09395 A27 2.08747 -0.00028 -0.00058 0.00118 0.00060 2.08807 A28 2.11069 0.00008 0.00023 -0.00185 -0.00166 2.10902 A29 2.09426 0.00041 -0.00050 -0.00072 -0.00120 2.09307 A30 2.07822 -0.00048 0.00028 0.00256 0.00286 2.08108 A31 2.08134 -0.00103 -0.00770 0.00558 -0.00220 2.07914 A32 2.12556 0.00103 0.01076 -0.00812 0.00255 2.12812 A33 2.07617 0.00000 -0.00300 0.00279 -0.00030 2.07587 D1 -3.10566 -0.00077 0.04620 -0.01591 0.03031 -3.07535 D2 -1.02387 -0.00076 0.04847 -0.01267 0.03580 -0.98807 D3 1.08185 -0.00042 0.04827 -0.01068 0.03759 1.11944 D4 1.06145 0.00091 0.05474 0.00609 0.06111 1.12256 D5 -3.13995 0.00092 0.05701 0.00933 0.06660 -3.07335 D6 -1.03423 0.00126 0.05681 0.01132 0.06839 -0.96584 D7 -1.03720 0.00019 0.05517 -0.03379 0.02112 -1.01608 D8 1.04459 0.00020 0.05744 -0.03055 0.02661 1.07120 D9 -3.13288 0.00055 0.05724 -0.02856 0.02840 -3.10447 D10 2.70053 0.00029 -0.27368 -0.05321 -0.32707 2.37346 D11 -0.43422 -0.00056 -0.30147 -0.02429 -0.32595 -0.76016 D12 -1.45251 0.00043 -0.28300 -0.01447 -0.29744 -1.74995 D13 1.69593 -0.00041 -0.31079 0.01446 -0.29632 1.39961 D14 0.62548 -0.00038 -0.28107 -0.04777 -0.32867 0.29681 D15 -2.50926 -0.00122 -0.30886 -0.01884 -0.32755 -2.83681 D16 1.06519 0.00064 -0.01860 -0.20237 -0.22141 0.84378 D17 -2.06069 0.00026 -0.02642 -0.22172 -0.24857 -2.30926 D18 -1.11029 -0.00141 -0.01502 -0.19601 -0.21054 -1.32083 D19 2.04701 -0.00178 -0.02283 -0.21536 -0.23769 1.80932 D20 3.13369 0.00033 -0.01891 -0.15312 -0.17209 2.96161 D21 0.00781 -0.00005 -0.02673 -0.17246 -0.19924 -0.19143 D22 -3.13593 -0.00056 -0.01803 0.02650 0.00872 -3.12721 D23 -0.00875 -0.00057 -0.01422 0.02756 0.01355 0.00480 D24 -0.00084 0.00024 0.00858 -0.00098 0.00757 0.00674 D25 3.12634 0.00024 0.01238 0.00008 0.01240 3.13874 D26 3.13509 0.00054 0.01755 -0.02829 -0.01051 3.12458 D27 -0.00060 0.00051 0.01634 -0.02670 -0.01017 -0.01077 D28 0.00027 -0.00029 -0.00974 0.00030 -0.00945 -0.00918 D29 -3.13542 -0.00032 -0.01095 0.00189 -0.00912 3.13865 D30 -0.00053 -0.00004 -0.00265 0.00105 -0.00155 -0.00208 D31 3.13901 -0.00013 -0.00464 -0.00015 -0.00479 3.13423 D32 -3.12771 -0.00003 -0.00642 -0.00002 -0.00634 -3.13406 D33 0.01183 -0.00012 -0.00841 -0.00123 -0.00958 0.00225 D34 0.00246 -0.00013 -0.00235 -0.00043 -0.00279 -0.00033 D35 3.14022 -0.00008 -0.00001 0.00025 0.00021 3.14043 D36 -3.13707 -0.00003 -0.00035 0.00078 0.00046 -3.13662 D37 0.00069 0.00001 0.00198 0.00145 0.00346 0.00414 D38 -0.00303 0.00009 0.00118 -0.00025 0.00091 -0.00212 D39 3.13604 0.00009 0.00458 0.00241 0.00699 -3.14015 D40 -3.14079 0.00004 -0.00115 -0.00092 -0.00209 3.14030 D41 -0.00172 0.00004 0.00224 0.00173 0.00400 0.00227 D42 0.00167 0.00013 0.00501 0.00030 0.00534 0.00702 D43 3.13741 0.00017 0.00620 -0.00129 0.00500 -3.14077 D44 -3.13741 0.00013 0.00162 -0.00233 -0.00072 -3.13813 D45 -0.00167 0.00016 0.00282 -0.00393 -0.00106 -0.00273 Item Value Threshold Converged? Maximum Force 0.003181 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.738796 0.001800 NO RMS Displacement 0.223489 0.001200 NO Predicted change in Energy=-1.086162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004537 -0.132344 -0.036268 2 6 0 0.157558 0.418954 1.401806 3 1 0 1.212197 0.431555 1.687200 4 1 0 -0.223280 1.440353 1.471599 5 1 0 -0.376028 -0.196897 2.127904 6 6 0 -1.447301 -0.093614 -0.539145 7 6 0 -1.719968 0.348442 -1.835465 8 6 0 -3.022518 0.411224 -2.315876 9 6 0 -4.082341 0.028715 -1.505385 10 6 0 -3.828022 -0.416740 -0.212485 11 6 0 -2.526216 -0.481474 0.264469 12 1 0 -2.349623 -0.831639 1.273166 13 1 0 -4.648694 -0.718768 0.427268 14 1 0 -5.098772 0.077598 -1.876753 15 1 0 -3.208308 0.764352 -3.323328 16 1 0 -0.899306 0.656153 -2.473965 17 5 0 0.439498 -1.636670 -0.167822 18 1 0 0.040632 -2.429625 0.624485 19 1 0 1.153578 -2.007339 -1.043270 20 1 0 0.578344 0.497572 -0.712800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548632 0.000000 3 H 2.183751 1.092644 0.000000 4 H 2.189722 1.092321 1.767697 0.000000 5 H 2.196773 1.091424 1.763982 1.770496 0.000000 6 C 1.528382 2.570134 3.507897 2.809692 2.876011 7 C 2.531989 3.742993 4.584067 3.790648 4.220410 8 C 3.821032 4.892249 5.827336 4.820768 5.207773 9 C 4.337364 5.155656 6.195725 5.074199 5.195039 10 C 3.838094 4.380544 5.452726 4.390796 4.176363 11 C 2.563435 3.050730 4.102868 3.233279 2.859490 12 H 2.775439 2.804727 3.801795 3.118117 2.242443 13 H 4.703929 5.034302 6.104156 5.033559 4.628194 14 H 5.420580 6.204392 7.256403 6.069512 6.198139 15 H 4.676855 5.811647 6.690068 5.688469 6.217856 16 H 2.713799 4.024279 4.671636 4.079149 4.709428 17 B 1.573999 2.601694 2.883700 3.548950 2.829909 18 H 2.390845 2.955048 3.269294 3.970388 2.723775 19 H 2.422992 3.585715 3.661572 4.484070 3.959007 20 H 1.092814 2.157499 2.483170 2.510585 3.076152 6 7 8 9 10 6 C 0.000000 7 C 1.396498 0.000000 8 C 2.427539 1.389738 0.000000 9 C 2.809274 2.406654 1.387961 0.000000 10 C 2.424655 2.768296 2.399712 1.390934 0.000000 11 C 1.400103 2.397607 2.775141 2.411265 1.387938 12 H 2.154841 3.384176 3.857295 3.385685 2.136577 13 H 3.402012 3.851796 3.383219 2.148169 1.083516 14 H 3.892525 3.389894 2.148247 1.083253 2.151503 15 H 3.404251 2.145198 1.083594 2.147094 3.384726 16 H 2.146154 1.084368 2.143131 3.385785 3.852631 17 B 2.465545 3.374166 4.559995 5.000960 4.438688 18 H 3.004151 4.107155 5.108721 5.251541 4.440575 19 H 3.268188 3.799282 4.990866 5.636835 5.294955 20 H 2.117285 2.562197 3.942526 4.750790 4.527951 11 12 13 14 15 11 C 0.000000 12 H 1.082253 0.000000 13 H 2.141897 2.452348 0.000000 14 H 3.393440 4.278612 2.478968 0.000000 15 H 3.858707 4.940879 4.282677 2.477512 0.000000 16 H 3.382315 4.284616 4.936139 4.280993 2.462644 17 B 3.211980 3.240944 5.204457 6.044137 5.387821 18 H 3.242470 2.947485 4.995568 6.241460 6.028460 19 H 4.192771 4.361258 6.122847 6.643307 5.648627 20 H 3.398806 3.779399 5.486453 5.810405 4.607033 16 17 18 19 20 16 H 0.000000 17 B 3.516778 0.000000 18 H 4.472796 1.189800 0.000000 19 H 3.654505 1.188997 2.048996 0.000000 20 H 2.304409 2.207096 3.262814 2.591271 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 -1.721167 0.434218 -0.135433 2 6 0 -2.486224 -0.666284 -0.911220 3 1 0 -3.544529 -0.407229 -0.993388 4 1 0 -2.086708 -0.778513 -1.921643 5 1 0 -2.418417 -1.631327 -0.405948 6 6 0 -0.215165 0.184646 -0.060456 7 6 0 0.675748 1.236321 -0.285094 8 6 0 2.050472 1.037495 -0.240676 9 6 0 2.562791 -0.223059 0.033127 10 6 0 1.689259 -1.280989 0.262088 11 6 0 0.316625 -1.079768 0.220163 12 1 0 -0.345994 -1.915938 0.401896 13 1 0 2.079702 -2.268394 0.477939 14 1 0 3.633881 -0.381276 0.067337 15 1 0 2.720860 1.868557 -0.425319 16 1 0 0.285271 2.223361 -0.506752 17 5 0 -2.193515 0.568497 1.360003 18 1 0 -2.292051 -0.412182 2.026472 19 1 0 -2.444305 1.623338 1.847987 20 1 0 -1.854169 1.381639 -0.663587 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3654352 1.1387668 1.0123075 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 398.3068001959 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= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.996717 -0.080803 0.000288 0.005092 Ang= -9.29 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) = -336.402702925 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 0.001131561 0.000971538 0.003158846 2 6 -0.000573122 -0.002155514 -0.003639568 3 1 -0.000095281 -0.000062289 0.000660940 4 1 -0.000189186 0.000469773 0.000186699 5 1 0.000812456 0.000494300 0.000600482 6 6 0.002123077 0.000321693 0.002145306 7 6 0.000345886 -0.000505145 -0.002222852 8 6 0.000799020 0.000378506 -0.001182208 9 6 -0.001791456 -0.000325612 0.000518862 10 6 -0.001470207 -0.000533640 -0.000214930 11 6 0.001418621 -0.001006250 -0.000219069 12 1 0.000072317 -0.000238678 0.000351332 13 1 -0.000198387 0.000054766 0.000215300 14 1 -0.000219350 0.000042367 0.000121043 15 1 0.000094281 0.000076167 -0.000162810 16 1 0.000204875 0.000119488 -0.000029128 17 5 -0.002075910 0.003490419 0.000424606 18 1 -0.000709201 -0.001232116 0.001282748 19 1 -0.000117315 -0.000661300 -0.002047484 20 1 0.000437322 0.000301527 0.000051887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639568 RMS 0.001183167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004064339 RMS 0.000919121 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 8 9 10 DE= -1.37D-03 DEPred=-1.09D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-01 DXNew= 2.0080D+00 2.8655D+00 Trust test= 1.26D+00 RLast= 9.55D-01 DXMaxT set to 2.01D+00 ITU= 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- -0.22982 0.00003 0.00130 0.00341 0.01373 Eigenvalues --- 0.01763 0.01765 0.01765 0.01769 0.01770 Eigenvalues --- 0.01776 0.01788 0.01870 0.03312 0.03741 Eigenvalues --- 0.05411 0.05511 0.05666 0.07545 0.10887 Eigenvalues --- 0.15537 0.16000 0.16000 0.16003 0.16017 Eigenvalues --- 0.16030 0.16056 0.16137 0.16391 0.16796 Eigenvalues --- 0.21975 0.22113 0.23536 0.24098 0.27279 Eigenvalues --- 0.28401 0.31276 0.31577 0.33181 0.34665 Eigenvalues --- 0.34787 0.34810 0.34813 0.34813 0.34836 Eigenvalues --- 0.34898 0.34944 0.36913 0.38224 0.39121 Eigenvalues --- 0.41755 0.42072 0.43775 0.47278 Eigenvalue 2 is 2.66D-05 Eigenvector: D17 D19 D10 D16 D14 1 0.33152 0.31771 0.30273 0.30259 0.29378 D11 D18 D15 D21 D12 1 0.29325 0.28879 0.28430 0.25395 0.24504 Use linear search instead of GDIIS. RFO step: Lambda=-2.30185439D-01 EMin=-2.29821954D-01 I= 1 Eig= -2.30D-01 Dot1= 5.49D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.49D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.41D-03. Quartic linear search produced a step of 0.71518. Iteration 1 RMS(Cart)= 0.21203269 RMS(Int)= 0.02153389 Iteration 2 RMS(Cart)= 0.03787298 RMS(Int)= 0.00283890 Iteration 3 RMS(Cart)= 0.00078999 RMS(Int)= 0.00274389 Iteration 4 RMS(Cart)= 0.00000363 RMS(Int)= 0.00274389 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00274389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92649 -0.00249 0.00378 -0.14877 -0.14499 2.78150 R2 2.88822 -0.00112 0.00621 -0.13992 -0.13370 2.75452 R3 2.97443 -0.00232 0.00184 -0.19851 -0.19668 2.77775 R4 2.06512 0.00037 -0.00273 0.03807 0.03534 2.10046 R5 2.06480 0.00008 -0.00051 0.00255 0.00204 2.06684 R6 2.06419 0.00052 -0.00109 0.03431 0.03322 2.09741 R7 2.06249 -0.00028 -0.00082 0.02432 0.02351 2.08600 R8 2.63900 0.00216 -0.00419 0.12847 0.12421 2.76320 R9 2.64581 0.00042 0.00266 0.00869 0.01127 2.65708 R10 2.62622 0.00095 0.00084 -0.00229 -0.00144 2.62479 R11 2.04916 0.00021 -0.00143 0.00523 0.00380 2.05295 R12 2.62287 0.00227 -0.00367 0.12645 0.12287 2.74574 R13 2.04770 0.00016 -0.00017 0.00704 0.00687 2.05457 R14 2.62848 0.00063 0.00143 -0.01911 -0.01760 2.61089 R15 2.04705 0.00017 -0.00012 0.00390 0.00377 2.05082 R16 2.62282 0.00189 -0.00446 0.11862 0.11415 2.73697 R17 2.04755 0.00026 -0.00043 0.01198 0.01154 2.05909 R18 2.04516 0.00042 -0.00017 0.01556 0.01539 2.06055 R19 2.24840 0.00191 -0.00362 0.08571 0.08210 2.33049 R20 2.24688 0.00164 -0.00545 0.06265 0.05720 2.30408 A1 1.97721 0.00255 -0.00732 0.18756 0.16861 2.14583 A2 1.96960 0.00139 0.04075 -0.14499 -0.09484 1.87476 A3 1.89004 -0.00109 0.00748 -0.01163 -0.01137 1.87867 A4 1.83695 -0.00406 -0.03596 -0.13430 -0.16089 1.67606 A5 1.86001 0.00037 -0.00575 0.03586 0.02539 1.88540 A6 1.92697 0.00081 -0.00117 0.07847 0.07605 2.00302 A7 1.92590 0.00054 -0.00501 0.03536 0.02918 1.95508 A8 1.93448 -0.00009 -0.00026 0.00514 0.00454 1.93902 A9 1.94522 0.00124 -0.00153 0.11228 0.10930 2.05452 A10 1.88499 -0.00026 0.00587 -0.02360 -0.01767 1.86732 A11 1.88034 -0.00104 -0.00067 -0.06974 -0.07239 1.80796 A12 1.89090 -0.00048 0.00196 -0.06706 -0.06570 1.82520 A13 2.09181 0.00024 0.00957 0.01744 0.02703 2.11883 A14 2.13124 -0.00009 -0.01137 -0.00819 -0.01953 2.11171 A15 2.06011 -0.00014 0.00179 -0.00910 -0.00755 2.05257 A16 2.11553 -0.00013 -0.00120 -0.02120 -0.02248 2.09305 A17 2.08133 -0.00003 -0.00128 -0.00239 -0.00363 2.07769 A18 2.08629 0.00015 0.00251 0.02355 0.02610 2.11239 A19 2.09597 0.00012 -0.00012 0.02502 0.02499 2.12096 A20 2.09072 -0.00019 0.00054 -0.02231 -0.02182 2.06890 A21 2.09648 0.00007 -0.00043 -0.00267 -0.00316 2.09332 A22 2.08453 -0.00019 0.00117 -0.00482 -0.00348 2.08105 A23 2.09885 0.00027 -0.00114 0.01461 0.01338 2.11223 A24 2.09981 -0.00007 -0.00003 -0.00980 -0.00993 2.08988 A25 2.10117 -0.00001 -0.00048 -0.01312 -0.01354 2.08763 A26 2.09395 0.00002 0.00005 0.00901 0.00900 2.10295 A27 2.08807 -0.00001 0.00043 0.00415 0.00452 2.09259 A28 2.10902 0.00036 -0.00119 0.02331 0.02202 2.13104 A29 2.09307 -0.00017 -0.00086 -0.01692 -0.01773 2.07533 A30 2.08108 -0.00018 0.00204 -0.00641 -0.00433 2.07675 A31 2.07914 -0.00002 -0.00158 0.03474 0.03068 2.10982 A32 2.12812 -0.00013 0.00183 -0.02916 -0.02982 2.09830 A33 2.07587 0.00014 -0.00022 -0.00667 -0.00939 2.06648 D1 -3.07535 -0.00123 0.02168 -0.09431 -0.07500 3.13284 D2 -0.98807 -0.00126 0.02560 -0.09754 -0.07497 -1.06304 D3 1.11944 -0.00109 0.02689 -0.10320 -0.07952 1.03993 D4 1.12256 0.00122 0.04370 0.05133 0.09839 1.22095 D5 -3.07335 0.00118 0.04763 0.04810 0.09842 -2.97493 D6 -0.96584 0.00135 0.04891 0.04244 0.09388 -0.87196 D7 -1.01608 0.00004 0.01511 0.05571 0.07133 -0.94475 D8 1.07120 0.00001 0.01903 0.05248 0.07136 1.14256 D9 -3.10447 0.00018 0.02031 0.04682 0.06681 -3.03766 D10 2.37346 0.00028 -0.23391 0.11038 -0.11812 2.25534 D11 -0.76016 -0.00059 -0.23311 0.08825 -0.13952 -0.89969 D12 -1.74995 0.00075 -0.21272 -0.04949 -0.26578 -2.01573 D13 1.39961 -0.00013 -0.21192 -0.07162 -0.28719 1.11242 D14 0.29681 -0.00009 -0.23506 -0.00734 -0.24412 0.05269 D15 -2.83681 -0.00096 -0.23425 -0.02947 -0.26553 -3.10234 D16 0.84378 0.00038 -0.15835 0.06744 -0.08442 0.75936 D17 -2.30926 -0.00053 -0.17777 -0.04453 -0.21562 -2.52488 D18 -1.32083 -0.00083 -0.15057 0.01557 -0.14202 -1.46285 D19 1.80932 -0.00174 -0.16999 -0.09640 -0.27322 1.53610 D20 2.96161 0.00053 -0.12307 0.00860 -0.11424 2.84737 D21 -0.19143 -0.00038 -0.14250 -0.10337 -0.24543 -0.43686 D22 -3.12721 -0.00047 0.00624 -0.02310 -0.01712 3.13886 D23 0.00480 -0.00056 0.00969 -0.02800 -0.01849 -0.01370 D24 0.00674 0.00036 0.00542 -0.00187 0.00353 0.01026 D25 3.13874 0.00028 0.00887 -0.00677 0.00215 3.14089 D26 3.12458 0.00054 -0.00751 0.03534 0.02753 -3.13108 D27 -0.01077 0.00049 -0.00728 0.04032 0.03278 0.02201 D28 -0.00918 -0.00032 -0.00676 0.01348 0.00676 -0.00243 D29 3.13865 -0.00037 -0.00652 0.01847 0.01201 -3.13252 D30 -0.00208 -0.00015 -0.00111 -0.01057 -0.01169 -0.01377 D31 3.13423 -0.00014 -0.00342 0.00002 -0.00341 3.13081 D32 -3.13406 -0.00007 -0.00454 -0.00551 -0.01012 3.13901 D33 0.00225 -0.00005 -0.00685 0.00507 -0.00184 0.00041 D34 -0.00033 -0.00011 -0.00200 0.01136 0.00946 0.00913 D35 3.14043 -0.00004 0.00015 0.00215 0.00232 -3.14043 D36 -3.13662 -0.00012 0.00033 0.00080 0.00112 -3.13550 D37 0.00414 -0.00005 0.00247 -0.00842 -0.00601 -0.00187 D38 -0.00212 0.00015 0.00065 0.00037 0.00107 -0.00105 D39 -3.14015 0.00008 0.00500 -0.01418 -0.00920 3.13383 D40 3.14030 0.00008 -0.00150 0.00958 0.00810 -3.13478 D41 0.00227 0.00001 0.00286 -0.00497 -0.00217 0.00010 D42 0.00702 0.00007 0.00382 -0.01285 -0.00908 -0.00206 D43 -3.14077 0.00012 0.00358 -0.01784 -0.01439 3.12803 D44 -3.13813 0.00014 -0.00052 0.00166 0.00114 -3.13699 D45 -0.00273 0.00019 -0.00076 -0.00333 -0.00416 -0.00690 Item Value Threshold Converged? Maximum Force 0.004064 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 1.160529 0.001800 NO RMS Displacement 0.238858 0.001200 NO Predicted change in Energy=-4.785782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025025 -0.059987 -0.006077 2 6 0 0.312564 0.437705 1.337367 3 1 0 1.380440 0.342264 1.553616 4 1 0 0.055338 1.512341 1.441613 5 1 0 -0.171605 -0.048967 2.201800 6 6 0 -1.383296 -0.055431 -0.535004 7 6 0 -1.687637 0.511427 -1.848073 8 6 0 -2.992605 0.496637 -2.323569 9 6 0 -4.075797 -0.088195 -1.551675 10 6 0 -3.803198 -0.632623 -0.311446 11 6 0 -2.446980 -0.612706 0.196462 12 1 0 -2.245512 -1.033677 1.181934 13 1 0 -4.601209 -1.070028 0.287837 14 1 0 -5.092360 -0.096293 -1.931544 15 1 0 -3.195223 0.933331 -3.298411 16 1 0 -0.883379 0.948736 -2.433004 17 5 0 0.127559 -1.521816 0.015100 18 1 0 -0.294106 -2.188629 0.962965 19 1 0 0.539452 -2.110245 -0.970141 20 1 0 0.629472 0.465962 -0.734417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471905 0.000000 3 H 2.137705 1.093725 0.000000 4 H 2.138804 1.109899 1.771306 0.000000 5 H 2.212764 1.103863 1.726861 1.751306 0.000000 6 C 1.457630 2.573887 3.486938 2.904237 2.993047 7 C 2.546319 3.762083 4.584016 3.855103 4.360489 8 C 3.806196 4.932551 5.846359 4.949566 5.360474 9 C 4.335714 5.280231 6.292746 5.346752 5.415978 10 C 3.833504 4.561105 5.594548 4.749988 4.454832 11 C 2.492465 3.165455 4.171688 3.511100 3.084885 12 H 2.700000 2.955144 3.896010 3.441446 2.512145 13 H 4.695532 5.245944 6.275101 5.448234 4.932262 14 H 5.420943 6.339095 7.364497 6.361185 6.426554 15 H 4.677211 5.834436 6.695388 5.776610 6.352912 16 H 2.764827 3.988374 4.624481 4.026350 4.794105 17 B 1.469922 2.371147 2.722414 3.353545 2.653382 18 H 2.354264 2.721370 3.091665 3.748119 2.475454 19 H 2.334869 3.445014 3.618206 4.378819 3.849114 20 H 1.111517 2.096072 2.411296 2.481863 3.086786 6 7 8 9 10 6 C 0.000000 7 C 1.462225 0.000000 8 C 2.468525 1.388977 0.000000 9 C 2.878238 2.480062 1.452981 0.000000 10 C 2.497810 2.854063 2.445594 1.381622 0.000000 11 C 1.406066 2.453650 2.806938 2.446250 1.448342 12 H 2.155982 3.446667 3.897250 3.422936 2.194861 13 H 3.472958 3.943604 3.444051 2.150315 1.089625 14 H 3.963477 3.459542 2.216804 1.085250 2.138762 15 H 3.449224 2.134080 1.087231 2.206810 3.426923 16 H 2.204693 1.086377 2.159908 3.470375 3.940438 17 B 2.176139 3.301579 4.390779 4.709379 4.043284 18 H 2.825027 4.139343 5.029299 5.003641 4.044627 19 H 2.847554 3.550191 4.593803 5.072218 4.634206 20 H 2.088744 2.571243 3.955475 4.807760 4.586323 11 12 13 14 15 11 C 0.000000 12 H 1.090395 0.000000 13 H 2.204131 2.519928 0.000000 14 H 3.434112 4.321686 2.472861 0.000000 15 H 3.894128 4.984431 4.341821 2.554912 0.000000 16 H 3.434682 4.342021 5.029974 4.365669 2.468560 17 B 2.736352 2.689098 4.758124 5.750573 5.296034 18 H 2.775955 2.278124 4.500911 5.981579 6.026810 19 H 3.538695 3.680550 5.393603 6.057855 5.350887 20 H 3.390371 3.766544 5.546556 5.872700 4.628260 16 17 18 19 20 16 H 0.000000 17 B 3.621993 0.000000 18 H 4.660784 1.233243 0.000000 19 H 3.677198 1.219264 2.106623 0.000000 20 H 2.325293 2.182877 3.283436 2.588535 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 -1.701121 0.466757 0.032660 2 6 0 -2.646043 -0.168465 -0.900142 3 1 0 -3.679977 0.127773 -0.701505 4 1 0 -2.423231 0.115579 -1.949690 5 1 0 -2.690405 -1.271346 -0.914252 6 6 0 -0.263554 0.229791 -0.011304 7 6 0 0.690813 1.337397 -0.033519 8 6 0 2.054486 1.076319 -0.072131 9 6 0 2.567951 -0.282910 -0.074307 10 6 0 1.678873 -1.340139 -0.048108 11 6 0 0.254928 -1.077174 -0.017690 12 1 0 -0.437902 -1.919129 -0.010107 13 1 0 2.041351 -2.367671 -0.056484 14 1 0 3.635199 -0.477572 -0.103540 15 1 0 2.743723 1.916758 -0.098324 16 1 0 0.315694 2.356949 -0.029784 17 5 0 -1.916636 -0.136182 1.355797 18 1 0 -2.066054 -1.354049 1.479744 19 1 0 -1.802917 0.539734 2.364167 20 1 0 -1.870298 1.564416 -0.011964 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5131670 1.1577541 1.0227259 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 400.0703079830 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= 2.81D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.987088 -0.158437 -0.021619 0.009356 Ang= -18.43 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) = -336.378220436 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037478826 0.030927990 -0.013621922 2 6 -0.006320331 0.041481174 0.046562937 3 1 0.001045005 0.000477772 -0.004624562 4 1 0.004830224 -0.004662503 0.001189342 5 1 -0.002497395 -0.002149073 -0.010532796 6 6 -0.052038290 0.015877271 -0.023748621 7 6 -0.008009565 -0.017080645 0.027346851 8 6 -0.012100907 -0.010731656 0.014548275 9 6 0.026528101 0.010685931 -0.010461260 10 6 0.029944995 0.002807645 0.005956122 11 6 -0.023034549 0.001824304 -0.010682702 12 1 -0.003019691 0.002971813 -0.004917705 13 1 0.004348646 0.001442818 -0.001599664 14 1 0.002709060 0.001482440 -0.002080862 15 1 -0.001871272 -0.001334078 0.002505610 16 1 -0.001862159 -0.000724849 0.001124165 17 5 0.001924711 -0.076277068 -0.020198980 18 1 0.009741312 0.009474559 -0.011580747 19 1 -0.002075812 0.001299895 0.010249839 20 1 -0.005720911 -0.007793740 0.004566680 ------------------------------------------------------------------- Cartesian Forces: Max 0.076277068 RMS 0.018776514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065828451 RMS 0.012025991 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 11 10 ITU= 0 1 -1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00308 0.00001 0.00190 0.01354 0.01711 Eigenvalues --- 0.01763 0.01765 0.01765 0.01769 0.01770 Eigenvalues --- 0.01781 0.01801 0.02802 0.03677 0.04426 Eigenvalues --- 0.04726 0.05243 0.06453 0.10185 0.12759 Eigenvalues --- 0.15005 0.15536 0.15975 0.16000 0.16001 Eigenvalues --- 0.16006 0.16024 0.16051 0.16259 0.16565 Eigenvalues --- 0.21878 0.21997 0.23373 0.25504 0.26970 Eigenvalues --- 0.28358 0.29478 0.31540 0.33377 0.34552 Eigenvalues --- 0.34744 0.34800 0.34813 0.34813 0.34833 Eigenvalues --- 0.34847 0.34938 0.35831 0.38350 0.38694 Eigenvalues --- 0.39979 0.41771 0.42326 0.49328 RFO step: Lambda=-4.27059932D-03 EMin=-3.07573481D-03 Quartic linear search produced a step of -0.91138. Iteration 1 RMS(Cart)= 0.17585707 RMS(Int)= 0.04833211 Iteration 2 RMS(Cart)= 0.12579948 RMS(Int)= 0.00699872 Iteration 3 RMS(Cart)= 0.00988780 RMS(Int)= 0.00434962 Iteration 4 RMS(Cart)= 0.00005476 RMS(Int)= 0.00434953 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00434953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78150 0.04096 0.13214 -0.05961 0.07253 2.85403 R2 2.75452 0.03654 0.12185 0.02115 0.14300 2.89752 R3 2.77775 0.06583 0.17925 -0.02882 0.15042 2.92817 R4 2.10046 -0.01005 -0.03221 0.01311 -0.01910 2.08136 R5 2.06684 0.00006 -0.00186 0.00173 -0.00013 2.06671 R6 2.09741 -0.00552 -0.03027 0.00182 -0.02846 2.06895 R7 2.08600 -0.00620 -0.02142 0.00306 -0.01836 2.06764 R8 2.76320 -0.03196 -0.11320 0.01319 -0.10007 2.66314 R9 2.65708 -0.01141 -0.01027 0.00717 -0.00315 2.65393 R10 2.62479 -0.01469 0.00131 0.00237 0.00367 2.62846 R11 2.05295 -0.00228 -0.00346 0.00454 0.00108 2.05403 R12 2.74574 -0.03769 -0.11198 0.02240 -0.08953 2.65621 R13 2.05457 -0.00243 -0.00626 0.00027 -0.00599 2.04858 R14 2.61089 -0.00566 0.01604 -0.00041 0.01569 2.62658 R15 2.05082 -0.00182 -0.00344 0.00118 -0.00226 2.04856 R16 2.73697 -0.03494 -0.10403 0.01831 -0.08572 2.65125 R17 2.05909 -0.00464 -0.01052 0.00204 -0.00848 2.05061 R18 2.06055 -0.00615 -0.01402 0.00426 -0.00976 2.05079 R19 2.33049 -0.01735 -0.07482 0.02570 -0.04912 2.28137 R20 2.30408 -0.00961 -0.05213 0.02321 -0.02891 2.27516 A1 2.14583 -0.01748 -0.15367 -0.01677 -0.15414 1.99169 A2 1.87476 0.02069 0.08643 0.23275 0.30505 2.17982 A3 1.87867 0.00191 0.01037 0.01920 0.01742 1.89609 A4 1.67606 -0.00069 0.14664 -0.23362 -0.07664 1.59941 A5 1.88540 0.00529 -0.02314 -0.02272 -0.05162 1.83378 A6 2.00302 -0.01145 -0.06931 0.00779 -0.08141 1.92161 A7 1.95508 -0.00418 -0.02659 0.00145 -0.02545 1.92962 A8 1.93902 0.00716 -0.00414 0.02763 0.02419 1.96321 A9 2.05452 -0.01232 -0.09962 -0.02891 -0.12837 1.92615 A10 1.86732 -0.00144 0.01610 -0.01157 0.00477 1.87210 A11 1.80796 0.00839 0.06597 0.00746 0.07257 1.88052 A12 1.82520 0.00337 0.05988 0.00325 0.06420 1.88940 A13 2.11883 -0.00690 -0.02463 0.02576 0.00137 2.12020 A14 2.11171 0.00831 0.01780 -0.02796 -0.00995 2.10176 A15 2.05257 -0.00142 0.00688 0.00185 0.00838 2.06095 A16 2.09305 0.00586 0.02049 -0.00459 0.01552 2.10857 A17 2.07769 -0.00269 0.00331 0.01260 0.01604 2.09373 A18 2.11239 -0.00316 -0.02379 -0.00818 -0.03183 2.08056 A19 2.12096 -0.00403 -0.02277 0.00215 -0.02083 2.10013 A20 2.06890 0.00444 0.01989 -0.00489 0.01510 2.08400 A21 2.09332 -0.00041 0.00288 0.00270 0.00568 2.09900 A22 2.08105 0.00052 0.00317 0.00320 0.00616 2.08721 A23 2.11223 -0.00359 -0.01219 0.00426 -0.00794 2.10429 A24 2.08988 0.00307 0.00905 -0.00734 0.00170 2.09157 A25 2.08763 0.00238 0.01234 -0.00631 0.00585 2.09348 A26 2.10295 0.00025 -0.00820 -0.00217 -0.01027 2.09268 A27 2.09259 -0.00264 -0.00412 0.00845 0.00444 2.09703 A28 2.13104 -0.00331 -0.02007 0.00336 -0.01700 2.11404 A29 2.07533 0.00345 0.01616 -0.01342 0.00289 2.07823 A30 2.07675 -0.00014 0.00394 0.01004 0.01414 2.09089 A31 2.10982 -0.00231 -0.02797 0.04290 0.01712 2.12694 A32 2.09830 0.00607 0.02717 -0.06499 -0.03563 2.06267 A33 2.06648 -0.00324 0.00856 0.00762 0.01839 2.08487 D1 3.13284 0.00282 0.06836 -0.13046 -0.06349 3.06935 D2 -1.06304 0.00308 0.06833 -0.12529 -0.05842 -1.12146 D3 1.03993 0.00432 0.07247 -0.11964 -0.04936 0.99057 D4 1.22095 -0.00296 -0.08967 0.00089 -0.08043 1.14052 D5 -2.97493 -0.00270 -0.08970 0.00606 -0.07536 -3.05029 D6 -0.87196 -0.00146 -0.08556 0.01171 -0.06630 -0.93826 D7 -0.94475 -0.00263 -0.06501 -0.15868 -0.22978 -1.17452 D8 1.14256 -0.00237 -0.06504 -0.15351 -0.22471 0.91785 D9 -3.03766 -0.00112 -0.06089 -0.14786 -0.21564 3.02988 D10 2.25534 -0.00608 0.10765 0.12692 0.23015 2.48549 D11 -0.89969 -0.00666 0.12716 0.09528 0.21811 -0.68158 D12 -2.01573 0.01216 0.24223 0.23503 0.48312 -1.53261 D13 1.11242 0.01158 0.26174 0.20339 0.47108 1.58350 D14 0.05269 0.00092 0.22249 0.13688 0.35778 0.41047 D15 -3.10234 0.00034 0.24199 0.10523 0.34574 -2.75659 D16 0.75936 -0.01025 0.07694 -0.37862 -0.30386 0.45550 D17 -2.52488 -0.00617 0.19651 -0.49755 -0.30340 -2.82827 D18 -1.46285 0.00181 0.12944 -0.33559 -0.19732 -1.66016 D19 1.53610 0.00590 0.24900 -0.45451 -0.19685 1.33925 D20 2.84737 -0.00030 0.10411 -0.18440 -0.08667 2.76070 D21 -0.43686 0.00379 0.22368 -0.30332 -0.08621 -0.52307 D22 3.13886 -0.00066 0.01560 0.03037 0.04642 -3.09790 D23 -0.01370 -0.00046 0.01685 0.01254 0.02945 0.01575 D24 0.01026 -0.00017 -0.00321 0.06121 0.05832 0.06859 D25 3.14089 0.00002 -0.00196 0.04338 0.04135 -3.10094 D26 -3.13108 0.00066 -0.02509 -0.02052 -0.04519 3.10692 D27 0.02201 0.00102 -0.02988 -0.01849 -0.04811 -0.02610 D28 -0.00243 0.00006 -0.00616 -0.05081 -0.05687 -0.05930 D29 -3.13252 0.00042 -0.01095 -0.04878 -0.05979 3.09087 D30 -0.01377 0.00022 0.01065 -0.03038 -0.01958 -0.03335 D31 3.13081 0.00000 0.00311 -0.01466 -0.01153 3.11928 D32 3.13901 0.00002 0.00922 -0.01232 -0.00303 3.13598 D33 0.00041 -0.00020 0.00168 0.00340 0.00501 0.00542 D34 0.00913 -0.00016 -0.00862 -0.01343 -0.02229 -0.01316 D35 -3.14043 -0.00012 -0.00212 0.00463 0.00222 -3.13821 D36 -3.13550 0.00007 -0.00102 -0.02937 -0.03039 3.11730 D37 -0.00187 0.00011 0.00548 -0.01132 -0.00588 -0.00775 D38 -0.00105 -0.00003 -0.00098 0.02477 0.02355 0.02250 D39 3.13383 -0.00002 0.00838 0.01864 0.02694 -3.12242 D40 -3.13478 -0.00004 -0.00739 0.00690 -0.00073 -3.13552 D41 0.00010 -0.00003 0.00198 0.00077 0.00266 0.00276 D42 -0.00206 0.00004 0.00828 0.00829 0.01654 0.01447 D43 3.12803 -0.00030 0.01311 0.00611 0.01940 -3.13576 D44 -3.13699 0.00003 -0.00104 0.01443 0.01319 -3.12379 D45 -0.00690 -0.00031 0.00380 0.01225 0.01606 0.00916 Item Value Threshold Converged? Maximum Force 0.065828 0.000450 NO RMS Force 0.012026 0.000300 NO Maximum Displacement 1.029516 0.001800 NO RMS Displacement 0.298543 0.001200 NO Predicted change in Energy=-5.834839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047608 -0.067343 0.076168 2 6 0 0.144554 0.450220 1.491689 3 1 0 1.169534 0.363224 1.863079 4 1 0 -0.142102 1.503747 1.572831 5 1 0 -0.501196 -0.132762 2.155235 6 6 0 -1.376771 -0.076453 -0.491356 7 6 0 -1.633928 0.244457 -1.839294 8 6 0 -2.936085 0.282205 -2.326763 9 6 0 -4.017425 -0.039561 -1.488377 10 6 0 -3.777307 -0.411776 -0.170922 11 6 0 -2.463709 -0.438031 0.321145 12 1 0 -2.278497 -0.734264 1.348601 13 1 0 -4.606969 -0.678480 0.475651 14 1 0 -5.033596 -0.014434 -1.865116 15 1 0 -3.109111 0.552098 -3.362333 16 1 0 -0.811005 0.491631 -2.504993 17 5 0 0.273048 -1.541045 -0.346208 18 1 0 0.092452 -2.457867 0.418169 19 1 0 0.492545 -1.772603 -1.507126 20 1 0 0.614855 0.606843 -0.584746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510288 0.000000 3 H 2.153405 1.093655 0.000000 4 H 2.178144 1.094840 1.762222 0.000000 5 H 2.151276 1.094146 1.767115 1.773782 0.000000 6 C 1.533304 2.554267 3.495761 2.877899 2.788234 7 C 2.567835 3.781638 4.645543 3.931152 4.169129 8 C 3.846906 4.909088 5.866638 4.950287 5.117538 9 C 4.355808 5.142251 6.188621 5.174062 5.064431 10 C 3.848332 4.346068 5.404537 4.463700 4.027625 11 C 2.550321 2.993694 4.027409 3.275222 2.703430 12 H 2.733978 2.700862 3.654871 3.102121 2.042367 13 H 4.711493 4.988314 6.031425 5.089298 4.469473 14 H 5.439671 6.188481 7.247130 6.168555 6.059693 15 H 4.708701 5.844505 6.756286 5.836490 6.141157 16 H 2.777060 4.109535 4.797819 4.254464 4.712067 17 B 1.549523 2.712842 3.051372 3.622956 2.973202 18 H 2.415281 3.100344 3.347600 4.133116 2.962420 19 H 2.369114 3.748991 4.047017 4.541297 4.133944 20 H 1.101410 2.134783 2.521679 2.456127 3.049604 6 7 8 9 10 6 C 0.000000 7 C 1.409273 0.000000 8 C 2.434916 1.390921 0.000000 9 C 2.822847 2.425873 1.405603 0.000000 10 C 2.444932 2.794312 2.415971 1.389924 0.000000 11 C 1.404397 2.412845 2.784474 2.418095 1.402982 12 H 2.152038 3.396474 3.869617 3.399254 2.158560 13 H 3.425160 3.879401 3.401219 2.147833 1.085139 14 H 3.906845 3.409609 2.168102 1.084052 2.146262 15 H 3.411537 2.142535 1.084059 2.164903 3.400095 16 H 2.167382 1.086947 2.142799 3.405407 3.881106 17 B 2.210882 3.008967 4.188720 4.686914 4.208485 18 H 2.942276 3.921617 4.920841 5.135583 4.416848 19 H 2.720856 2.949704 4.080385 4.831523 4.676422 20 H 2.107650 2.600430 3.968524 4.763654 4.527684 11 12 13 14 15 11 C 0.000000 12 H 1.085229 0.000000 13 H 2.162233 2.487355 0.000000 14 H 3.400514 4.293799 2.470254 0.000000 15 H 3.868451 4.953539 4.299769 2.503250 0.000000 16 H 3.403346 4.301923 4.966160 4.300677 2.453565 17 B 3.025201 3.167595 5.023349 5.726963 4.991719 18 H 3.259311 3.075372 5.025344 6.120468 5.796731 19 H 3.723318 4.112420 5.579745 5.810125 4.670969 20 H 3.374901 3.729328 5.481235 5.824975 4.646063 16 17 18 19 20 16 H 0.000000 17 B 3.157102 0.000000 18 H 4.249782 1.207249 0.000000 19 H 2.796736 1.203964 2.082408 0.000000 20 H 2.394514 2.187957 3.266679 2.554899 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 -1.781856 0.404413 -0.166351 2 6 0 -2.550833 -0.759546 -0.745009 3 1 0 -3.626767 -0.568069 -0.702762 4 1 0 -2.295710 -0.950639 -1.792419 5 1 0 -2.351391 -1.670095 -0.172053 6 6 0 -0.266842 0.179949 -0.093076 7 6 0 0.644955 1.223321 -0.350081 8 6 0 2.016367 0.992010 -0.330419 9 6 0 2.516696 -0.282662 -0.013242 10 6 0 1.632556 -1.309349 0.296759 11 6 0 0.249475 -1.076020 0.265101 12 1 0 -0.438545 -1.877871 0.512864 13 1 0 2.013872 -2.290647 0.559778 14 1 0 3.584878 -0.466440 0.006274 15 1 0 2.696716 1.806419 -0.551885 16 1 0 0.278151 2.217349 -0.592607 17 5 0 -1.832336 0.850665 1.316664 18 1 0 -2.100668 0.079145 2.205599 19 1 0 -1.451360 1.959556 1.590068 20 1 0 -1.910603 1.275269 -0.828270 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2991793 1.2047530 1.0425253 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 400.8593427710 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= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998455 0.049462 -0.021251 0.013749 Ang= 6.37 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.978667 0.205433 -0.001749 -0.002406 Ang= 23.71 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) = -336.401189720 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003607057 0.014565030 -0.020539617 2 6 0.001620718 -0.005850910 0.010782170 3 1 -0.000822208 -0.000725573 0.000540967 4 1 -0.001382963 -0.001555198 -0.001574876 5 1 0.003956704 0.002499513 0.002804814 6 6 -0.008670310 -0.000486345 -0.000272914 7 6 -0.003703705 0.001438693 0.002627264 8 6 -0.002834597 -0.003350750 0.005764125 9 6 0.006987282 0.000647667 -0.003265760 10 6 0.008004014 0.000550602 0.000782459 11 6 -0.004974522 -0.000231179 -0.004472306 12 1 -0.002536073 0.001036280 -0.002039819 13 1 0.001508015 0.000054225 -0.000036511 14 1 0.000844345 0.000546451 -0.000779238 15 1 -0.000693397 0.000085242 0.000568485 16 1 -0.000591186 -0.000324328 0.002396822 17 5 -0.002390318 -0.010341174 0.001386431 18 1 0.000970908 0.004619655 -0.003405154 19 1 0.002065815 -0.000222567 0.006548182 20 1 -0.000965579 -0.002955336 0.002184476 ------------------------------------------------------------------- Cartesian Forces: Max 0.020539617 RMS 0.004815308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010490771 RMS 0.003128438 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 12 10 DE= 1.51D-03 DEPred=-5.83D-03 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.14D+00 DXMaxT set to 1.00D+00 ITU= -1 0 1 -1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52653. Iteration 1 RMS(Cart)= 0.10441590 RMS(Int)= 0.01135768 Iteration 2 RMS(Cart)= 0.01441059 RMS(Int)= 0.00087196 Iteration 3 RMS(Cart)= 0.00029443 RMS(Int)= 0.00082578 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00082578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85403 0.01005 0.03815 0.00000 0.03815 2.89218 R2 2.89752 0.00572 -0.00490 0.00000 -0.00490 2.89263 R3 2.92817 0.00451 0.02435 0.00000 0.02435 2.95253 R4 2.08136 -0.00362 -0.00855 0.00000 -0.00855 2.07281 R5 2.06671 -0.00053 -0.00101 0.00000 -0.00101 2.06570 R6 2.06895 -0.00125 -0.00251 0.00000 -0.00251 2.06644 R7 2.06764 -0.00197 -0.00271 0.00000 -0.00271 2.06493 R8 2.66314 -0.00524 -0.01271 0.00000 -0.01269 2.65045 R9 2.65393 -0.00347 -0.00427 0.00000 -0.00426 2.64967 R10 2.62846 -0.00467 -0.00118 0.00000 -0.00117 2.62729 R11 2.05403 -0.00199 -0.00257 0.00000 -0.00257 2.05147 R12 2.65621 -0.01049 -0.01755 0.00000 -0.01757 2.63863 R13 2.04858 -0.00041 -0.00046 0.00000 -0.00046 2.04811 R14 2.62658 -0.00201 0.00100 0.00000 0.00098 2.62756 R15 2.04856 -0.00051 -0.00080 0.00000 -0.00080 2.04777 R16 2.65125 -0.00937 -0.01497 0.00000 -0.01497 2.63628 R17 2.05061 -0.00119 -0.00161 0.00000 -0.00161 2.04900 R18 2.05079 -0.00265 -0.00296 0.00000 -0.00296 2.04782 R19 2.28137 -0.00581 -0.01736 0.00000 -0.01736 2.26401 R20 2.27516 -0.00589 -0.01489 0.00000 -0.01489 2.26027 A1 1.99169 0.00362 -0.00762 0.00000 -0.01122 1.98046 A2 2.17982 -0.00987 -0.11068 0.00000 -0.10903 2.07078 A3 1.89609 0.00203 -0.00318 0.00000 -0.00102 1.89507 A4 1.59941 0.00284 0.12507 0.00000 0.12451 1.72392 A5 1.83378 -0.00135 0.01381 0.00000 0.01496 1.84875 A6 1.92161 0.00389 0.00282 0.00000 0.00763 1.92924 A7 1.92962 -0.00011 -0.00196 0.00000 -0.00194 1.92768 A8 1.96321 -0.00364 -0.01513 0.00000 -0.01513 1.94808 A9 1.92615 0.00708 0.01004 0.00000 0.01003 1.93618 A10 1.87210 0.00154 0.00679 0.00000 0.00682 1.87892 A11 1.88052 -0.00356 -0.00010 0.00000 -0.00009 1.88044 A12 1.88940 -0.00154 0.00079 0.00000 0.00076 1.89016 A13 2.12020 -0.00494 -0.01495 0.00000 -0.01496 2.10525 A14 2.10176 0.00661 0.01552 0.00000 0.01551 2.11727 A15 2.06095 -0.00168 -0.00044 0.00000 -0.00031 2.06064 A16 2.10857 0.00171 0.00367 0.00000 0.00375 2.11232 A17 2.09373 -0.00235 -0.00653 0.00000 -0.00656 2.08717 A18 2.08056 0.00065 0.00302 0.00000 0.00299 2.08355 A19 2.10013 -0.00066 -0.00219 0.00000 -0.00214 2.09800 A20 2.08400 0.00110 0.00354 0.00000 0.00353 2.08753 A21 2.09900 -0.00044 -0.00133 0.00000 -0.00134 2.09766 A22 2.08721 -0.00016 -0.00141 0.00000 -0.00138 2.08583 A23 2.10429 -0.00108 -0.00286 0.00000 -0.00286 2.10143 A24 2.09157 0.00125 0.00433 0.00000 0.00434 2.09591 A25 2.09348 0.00128 0.00405 0.00000 0.00408 2.09756 A26 2.09268 0.00031 0.00067 0.00000 0.00065 2.09333 A27 2.09703 -0.00159 -0.00472 0.00000 -0.00473 2.09230 A28 2.11404 -0.00045 -0.00264 0.00000 -0.00257 2.11147 A29 2.07823 0.00234 0.00781 0.00000 0.00778 2.08600 A30 2.09089 -0.00189 -0.00517 0.00000 -0.00520 2.08569 A31 2.12694 -0.00166 -0.02517 0.00000 -0.02455 2.10239 A32 2.06267 0.00293 0.03446 0.00000 0.03507 2.09775 A33 2.08487 -0.00098 -0.00474 0.00000 -0.00412 2.08075 D1 3.06935 0.00010 0.07292 0.00000 0.07283 -3.14101 D2 -1.12146 -0.00047 0.07024 0.00000 0.07012 -1.05134 D3 0.99057 0.00008 0.06786 0.00000 0.06777 1.05834 D4 1.14052 0.00004 -0.00946 0.00000 -0.00997 1.13054 D5 -3.05029 -0.00052 -0.01214 0.00000 -0.01268 -3.06298 D6 -0.93826 0.00002 -0.01452 0.00000 -0.01503 -0.95330 D7 -1.17452 0.00196 0.08343 0.00000 0.08406 -1.09047 D8 0.91785 0.00139 0.08074 0.00000 0.08134 0.99920 D9 3.02988 0.00194 0.07836 0.00000 0.07900 3.10888 D10 2.48549 0.00344 -0.05899 0.00000 -0.05834 2.42715 D11 -0.68158 0.00304 -0.04138 0.00000 -0.04074 -0.72232 D12 -1.53261 -0.00490 -0.11443 0.00000 -0.11428 -1.64690 D13 1.58350 -0.00530 -0.09682 0.00000 -0.09668 1.48682 D14 0.41047 -0.00017 -0.05985 0.00000 -0.06063 0.34984 D15 -2.75659 -0.00057 -0.04224 0.00000 -0.04303 -2.79963 D16 0.45550 0.00162 0.20444 0.00000 0.20639 0.66188 D17 -2.82827 0.00388 0.27328 0.00000 0.27519 -2.55308 D18 -1.66016 -0.00096 0.17867 0.00000 0.17659 -1.48357 D19 1.33925 0.00131 0.24751 0.00000 0.24540 1.58465 D20 2.76070 -0.00115 0.10579 0.00000 0.10596 2.86666 D21 -0.52307 0.00111 0.17462 0.00000 0.17477 -0.34830 D22 -3.09790 -0.00099 -0.01543 0.00000 -0.01528 -3.11318 D23 0.01575 -0.00055 -0.00577 0.00000 -0.00563 0.01012 D24 0.06859 -0.00072 -0.03257 0.00000 -0.03256 0.03603 D25 -3.10094 -0.00028 -0.02291 0.00000 -0.02291 -3.12385 D26 3.10692 0.00098 0.00930 0.00000 0.00946 3.11638 D27 -0.02610 0.00087 0.00807 0.00000 0.00819 -0.01791 D28 -0.05930 0.00055 0.02639 0.00000 0.02641 -0.03289 D29 3.09087 0.00044 0.02516 0.00000 0.02514 3.11601 D30 -0.03335 0.00042 0.01646 0.00000 0.01649 -0.01686 D31 3.11928 0.00014 0.00787 0.00000 0.00786 3.12714 D32 3.13598 0.00003 0.00693 0.00000 0.00701 -3.14020 D33 0.00542 -0.00025 -0.00167 0.00000 -0.00162 0.00380 D34 -0.01316 0.00007 0.00675 0.00000 0.00674 -0.00642 D35 -3.13821 -0.00026 -0.00239 0.00000 -0.00243 -3.14064 D36 3.11730 0.00036 0.01541 0.00000 0.01544 3.13275 D37 -0.00775 0.00003 0.00626 0.00000 0.00628 -0.00148 D38 0.02250 -0.00030 -0.01296 0.00000 -0.01298 0.00952 D39 -3.12242 -0.00014 -0.00934 0.00000 -0.00932 -3.13174 D40 -3.13552 0.00001 -0.00388 0.00000 -0.00391 -3.13942 D41 0.00276 0.00018 -0.00026 0.00000 -0.00025 0.00251 D42 0.01447 0.00004 -0.00393 0.00000 -0.00390 0.01058 D43 -3.13576 0.00017 -0.00264 0.00000 -0.00257 -3.13832 D44 -3.12379 -0.00013 -0.00755 0.00000 -0.00756 -3.13135 D45 0.00916 0.00001 -0.00626 0.00000 -0.00623 0.00293 Item Value Threshold Converged? Maximum Force 0.010491 0.000450 NO RMS Force 0.003128 0.000300 NO Maximum Displacement 0.685704 0.001800 NO RMS Displacement 0.109954 0.001200 NO Predicted change in Energy=-2.381185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022709 -0.096606 0.013639 2 6 0 0.150760 0.436917 1.442385 3 1 0 1.193164 0.405049 1.769945 4 1 0 -0.188821 1.473671 1.517205 5 1 0 -0.435719 -0.167290 2.138803 6 6 0 -1.413332 -0.082203 -0.516134 7 6 0 -1.683692 0.304354 -1.836984 8 6 0 -2.987648 0.352726 -2.316875 9 6 0 -4.054300 -0.005025 -1.489871 10 6 0 -3.801802 -0.417070 -0.186107 11 6 0 -2.492850 -0.461281 0.294392 12 1 0 -2.308419 -0.787050 1.311341 13 1 0 -4.624125 -0.705219 0.459205 14 1 0 -5.071812 0.030660 -1.860887 15 1 0 -3.171234 0.667653 -3.337547 16 1 0 -0.864637 0.586687 -2.491155 17 5 0 0.362199 -1.597150 -0.258828 18 1 0 0.064050 -2.441479 0.537142 19 1 0 0.855404 -1.923075 -1.298606 20 1 0 0.596999 0.555538 -0.655730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530477 0.000000 3 H 2.169386 1.093123 0.000000 4 H 2.184313 1.093513 1.765138 0.000000 5 H 2.175196 1.092713 1.765471 1.772032 0.000000 6 C 1.530712 2.559622 3.501056 2.838069 2.830487 7 C 2.548996 3.759927 4.614800 3.853897 4.193658 8 C 3.833464 4.897829 5.846711 4.877512 5.160991 9 C 4.346370 5.145481 6.191159 5.115758 5.127157 10 C 3.843108 4.359361 5.426942 4.419254 4.098550 11 C 2.557313 3.018828 4.063801 3.247747 2.778501 12 H 2.755885 2.750060 3.727264 3.105790 2.139112 13 H 4.707654 5.007059 6.065606 5.053597 4.544575 14 H 5.429935 6.192892 7.250726 6.110433 6.126178 15 H 4.692101 5.825516 6.723348 5.754396 6.178235 16 H 2.743768 4.065243 4.735453 4.160579 4.710516 17 B 1.562410 2.660125 2.969044 3.589966 2.903413 18 H 2.402956 3.018634 3.301125 4.043868 2.826133 19 H 2.398199 3.684985 3.866555 4.533991 4.070081 20 H 1.096883 2.148322 2.502390 2.486387 3.065681 6 7 8 9 10 6 C 0.000000 7 C 1.402557 0.000000 8 C 2.431112 1.390301 0.000000 9 C 2.815819 2.415778 1.396305 0.000000 10 C 2.434305 2.780689 2.407406 1.390445 0.000000 11 C 1.402145 2.404932 2.779596 2.414517 1.395059 12 H 2.153521 3.390191 3.863210 3.392116 2.146958 13 H 3.413008 3.864953 3.391744 2.147992 1.084284 14 H 3.899433 3.399240 2.157636 1.083631 2.149017 15 H 3.407767 2.143935 1.083814 2.155506 3.392022 16 H 2.156198 1.085589 2.142962 3.395091 3.866227 17 B 2.348144 3.208110 4.388514 4.853431 4.328600 18 H 2.976278 4.028731 5.026516 5.196720 4.423362 19 H 3.024605 3.420278 4.580960 5.274532 5.019489 20 H 2.113677 2.580699 3.956037 4.758635 4.529454 11 12 13 14 15 11 C 0.000000 12 H 1.083662 0.000000 13 H 2.151511 2.468871 0.000000 14 H 3.396804 4.285792 2.474826 0.000000 15 H 3.863377 4.946996 4.290803 2.489675 0.000000 16 H 3.392431 4.293091 4.950494 4.290306 2.458318 17 B 3.122107 3.202170 5.116105 5.894475 5.205093 18 H 3.243123 2.994183 4.999966 6.183776 5.928489 19 H 3.985635 4.255837 5.882032 6.266189 5.204130 20 H 3.388778 3.756775 5.485683 5.819219 4.626477 16 17 18 19 20 16 H 0.000000 17 B 3.355228 0.000000 18 H 4.382103 1.198061 0.000000 19 H 3.267968 1.196084 2.065176 0.000000 20 H 2.346516 2.201529 3.269417 2.573633 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 -1.750689 0.418012 -0.159128 2 6 0 -2.511672 -0.725536 -0.834081 3 1 0 -3.582175 -0.506393 -0.864370 4 1 0 -2.175729 -0.880920 -1.863046 5 1 0 -2.378662 -1.660767 -0.284834 6 6 0 -0.240278 0.182368 -0.080328 7 6 0 0.659938 1.229196 -0.327167 8 6 0 2.033434 1.016770 -0.290839 9 6 0 2.540884 -0.247813 0.014109 10 6 0 1.662644 -1.290284 0.288492 11 6 0 0.284793 -1.075658 0.247822 12 1 0 -0.389624 -1.895197 0.466548 13 1 0 2.049231 -2.272834 0.535106 14 1 0 3.610846 -0.416735 0.044168 15 1 0 2.708118 1.839179 -0.498437 16 1 0 0.280047 2.217453 -0.567030 17 5 0 -2.025103 0.712002 1.350638 18 1 0 -2.209318 -0.187107 2.120716 19 1 0 -1.978938 1.833777 1.763077 20 1 0 -1.882592 1.327221 -0.758372 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3179181 1.1697645 1.0283472 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 399.3686590299 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= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999572 0.026959 -0.009778 0.005740 Ang= 3.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 -0.022630 0.011484 -0.008150 Ang= -3.05 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) = -336.403723908 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001853437 0.007192425 -0.005487572 2 6 0.000444830 -0.003422933 0.002303193 3 1 -0.000463840 -0.000457303 0.000534327 4 1 -0.000750983 -0.000451729 -0.000436825 5 1 0.002255378 0.001399094 0.001475303 6 6 -0.002336773 -0.000518015 -0.000038033 7 6 -0.001079755 -0.000198980 0.000173051 8 6 -0.001264182 -0.001639804 0.002097415 9 6 0.002553738 0.000346105 -0.001542166 10 6 0.003317631 -0.000003790 0.000409045 11 6 -0.001900967 -0.000688627 -0.002109427 12 1 -0.001143402 0.000412614 -0.000775964 13 1 0.000624417 0.000060822 0.000096209 14 1 0.000290102 0.000307905 -0.000301776 15 1 -0.000282635 0.000082772 0.000196837 16 1 -0.000126090 -0.000076682 0.001115521 17 5 -0.001105902 -0.002391651 0.000564406 18 1 0.000837673 0.001660258 -0.000805129 19 1 -0.001581309 -0.000132872 0.001344856 20 1 -0.000141369 -0.001479608 0.001186729 ------------------------------------------------------------------- Cartesian Forces: Max 0.007192425 RMS 0.001737948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004959829 RMS 0.001356925 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 10 13 ITU= 0 -1 0 1 -1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00031 0.00015 0.00136 0.01008 0.01670 Eigenvalues --- 0.01761 0.01763 0.01765 0.01768 0.01770 Eigenvalues --- 0.01774 0.01783 0.02394 0.03281 0.03812 Eigenvalues --- 0.05383 0.05467 0.06619 0.07268 0.10870 Eigenvalues --- 0.14887 0.15781 0.16000 0.16001 0.16014 Eigenvalues --- 0.16023 0.16064 0.16074 0.16198 0.16611 Eigenvalues --- 0.21682 0.21998 0.22444 0.24043 0.25915 Eigenvalues --- 0.28174 0.28855 0.31544 0.31862 0.34703 Eigenvalues --- 0.34737 0.34799 0.34810 0.34813 0.34814 Eigenvalues --- 0.34837 0.34935 0.35447 0.38221 0.38949 Eigenvalues --- 0.40202 0.41773 0.42240 0.48783 RFO step: Lambda=-3.13302154D-03 EMin=-3.10121718D-04 Quartic linear search produced a step of -0.00797. Iteration 1 RMS(Cart)= 0.20866940 RMS(Int)= 0.02944839 Iteration 2 RMS(Cart)= 0.06798603 RMS(Int)= 0.00179060 Iteration 3 RMS(Cart)= 0.00196134 RMS(Int)= 0.00134491 Iteration 4 RMS(Cart)= 0.00000418 RMS(Int)= 0.00134491 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89218 0.00272 0.00027 -0.03972 -0.03945 2.85273 R2 2.89263 0.00148 -0.00004 -0.02808 -0.02812 2.86451 R3 2.95253 0.00024 0.00017 -0.04579 -0.04562 2.90691 R4 2.07281 -0.00168 -0.00006 0.00403 0.00397 2.07677 R5 2.06570 -0.00027 -0.00001 -0.00159 -0.00159 2.06411 R6 2.06644 -0.00023 -0.00002 0.01313 0.01311 2.07955 R7 2.06493 -0.00104 -0.00002 0.00433 0.00431 2.06923 R8 2.65045 -0.00155 -0.00009 0.04658 0.04679 2.69723 R9 2.64967 -0.00140 -0.00003 -0.00088 -0.00062 2.64905 R10 2.62729 -0.00157 -0.00001 -0.00939 -0.00940 2.61788 R11 2.05147 -0.00079 -0.00002 -0.00290 -0.00292 2.04854 R12 2.63863 -0.00403 -0.00013 0.03564 0.03522 2.67385 R13 2.04811 -0.00011 -0.00000 0.00217 0.00217 2.05028 R14 2.62756 -0.00044 0.00001 -0.00888 -0.00917 2.61839 R15 2.04777 -0.00016 -0.00001 0.00086 0.00085 2.04862 R16 2.63628 -0.00371 -0.00011 0.03149 0.03139 2.66767 R17 2.04900 -0.00043 -0.00001 0.00197 0.00196 2.05096 R18 2.04782 -0.00105 -0.00002 0.00209 0.00207 2.04990 R19 2.26401 -0.00191 -0.00012 0.01949 0.01937 2.28338 R20 2.26027 -0.00178 -0.00011 0.00956 0.00946 2.26973 A1 1.98046 0.00496 -0.00003 0.12474 0.12066 2.10112 A2 2.07078 -0.00253 -0.00081 0.01162 0.01628 2.08707 A3 1.89507 -0.00027 -0.00004 0.01723 0.01284 1.90791 A4 1.72392 -0.00313 0.00090 -0.19440 -0.19152 1.53241 A5 1.84875 -0.00072 0.00009 0.01815 0.01263 1.86137 A6 1.92924 0.00181 -0.00002 0.01338 0.01158 1.94082 A7 1.92768 0.00007 -0.00001 -0.00245 -0.00238 1.92530 A8 1.94808 -0.00144 -0.00011 0.00789 0.00729 1.95537 A9 1.93618 0.00375 0.00007 0.07456 0.07420 2.01038 A10 1.87892 0.00056 0.00005 -0.00039 -0.00030 1.87862 A11 1.88044 -0.00211 -0.00000 -0.05367 -0.05355 1.82688 A12 1.89016 -0.00097 0.00001 -0.03081 -0.03166 1.85850 A13 2.10525 -0.00266 -0.00011 0.00339 0.00050 2.10575 A14 2.11727 0.00333 0.00011 0.00037 -0.00228 2.11500 A15 2.06064 -0.00067 -0.00000 -0.00460 -0.00587 2.05477 A16 2.11232 0.00065 0.00003 -0.00536 -0.00468 2.10764 A17 2.08717 -0.00110 -0.00005 -0.01307 -0.01346 2.07371 A18 2.08355 0.00045 0.00002 0.01856 0.01824 2.10178 A19 2.09800 -0.00030 -0.00002 0.00674 0.00678 2.10478 A20 2.08753 0.00045 0.00003 -0.00269 -0.00271 2.08482 A21 2.09766 -0.00015 -0.00001 -0.00404 -0.00409 2.09357 A22 2.08583 -0.00013 -0.00001 -0.00119 -0.00145 2.08438 A23 2.10143 -0.00041 -0.00002 -0.00135 -0.00127 2.10016 A24 2.09591 0.00054 0.00003 0.00260 0.00274 2.09865 A25 2.09756 0.00065 0.00003 -0.00120 -0.00111 2.09645 A26 2.09333 0.00015 0.00000 0.00784 0.00781 2.10114 A27 2.09230 -0.00080 -0.00003 -0.00663 -0.00670 2.08560 A28 2.11147 -0.00019 -0.00002 0.00521 0.00584 2.11732 A29 2.08600 0.00108 0.00006 0.00209 0.00180 2.08780 A30 2.08569 -0.00089 -0.00004 -0.00736 -0.00775 2.07794 A31 2.10239 -0.00092 -0.00019 0.00383 0.00285 2.10524 A32 2.09775 0.00104 0.00024 0.00018 -0.00037 2.09738 A33 2.08075 -0.00013 -0.00004 -0.00876 -0.00960 2.07115 D1 -3.14101 -0.00107 0.00052 0.10125 0.10061 -3.04039 D2 -1.05134 -0.00127 0.00050 0.10429 0.10343 -0.94791 D3 1.05834 -0.00090 0.00049 0.12191 0.12149 1.17983 D4 1.13054 0.00104 -0.00006 0.25568 0.25592 1.38646 D5 -3.06298 0.00084 -0.00008 0.25872 0.25874 -2.80424 D6 -0.95330 0.00121 -0.00010 0.27633 0.27680 -0.67650 D7 -1.09047 0.00085 0.00059 0.21078 0.21218 -0.87829 D8 0.99920 0.00066 0.00057 0.21382 0.21499 1.21419 D9 3.10888 0.00103 0.00056 0.23144 0.23306 -2.94125 D10 2.42715 0.00165 -0.00043 -0.16314 -0.16046 2.26669 D11 -0.72232 0.00088 -0.00030 -0.29105 -0.28834 -1.01066 D12 -1.64690 -0.00090 -0.00082 -0.21234 -0.21627 -1.86317 D13 1.48682 -0.00167 -0.00070 -0.34025 -0.34415 1.14267 D14 0.34984 -0.00037 -0.00042 -0.26696 -0.26723 0.08261 D15 -2.79963 -0.00113 -0.00030 -0.39487 -0.39511 3.08845 D16 0.66188 0.00076 0.00145 -0.09689 -0.09412 0.56776 D17 -2.55308 0.00052 0.00194 -0.17304 -0.16971 -2.72279 D18 -1.48357 -0.00178 0.00130 -0.11436 -0.11415 -1.59772 D19 1.58465 -0.00201 0.00179 -0.19051 -0.18973 1.39492 D20 2.86666 -0.00009 0.00076 -0.04939 -0.04897 2.81769 D21 -0.34830 -0.00033 0.00125 -0.12554 -0.12455 -0.47286 D22 -3.11318 -0.00081 -0.00011 -0.11180 -0.11187 3.05814 D23 0.01012 -0.00068 -0.00004 -0.10371 -0.10375 -0.09363 D24 0.03603 -0.00009 -0.00023 0.01202 0.01170 0.04773 D25 -3.12385 0.00004 -0.00016 0.02012 0.01981 -3.10404 D26 3.11638 0.00075 0.00007 0.10980 0.10961 -3.05719 D27 -0.01791 0.00072 0.00006 0.11972 0.11960 0.10170 D28 -0.03289 -0.00001 0.00019 -0.01491 -0.01463 -0.04752 D29 3.11601 -0.00004 0.00018 -0.00498 -0.00464 3.11137 D30 -0.01686 0.00011 0.00012 -0.00419 -0.00407 -0.02093 D31 3.12714 -0.00004 0.00006 -0.01273 -0.01264 3.11451 D32 -3.14020 -0.00000 0.00005 -0.01195 -0.01199 3.13100 D33 0.00380 -0.00015 -0.00001 -0.02049 -0.02055 -0.01675 D34 -0.00642 -0.00004 0.00005 -0.00119 -0.00111 -0.00754 D35 -3.14064 -0.00016 -0.00002 -0.01054 -0.01051 3.13204 D36 3.13275 0.00011 0.00011 0.00740 0.00750 3.14024 D37 -0.00148 -0.00001 0.00004 -0.00195 -0.00190 -0.00337 D38 0.00952 -0.00006 -0.00009 -0.00149 -0.00153 0.00798 D39 -3.13174 -0.00001 -0.00007 -0.00243 -0.00248 -3.13421 D40 -3.13942 0.00005 -0.00003 0.00782 0.00783 -3.13159 D41 0.00251 0.00010 -0.00000 0.00688 0.00689 0.00940 D42 0.01058 0.00010 -0.00003 0.00993 0.00990 0.02048 D43 -3.13832 0.00014 -0.00002 0.00004 0.00001 -3.13832 D44 -3.13135 0.00005 -0.00005 0.01087 0.01084 -3.12051 D45 0.00293 0.00010 -0.00005 0.00098 0.00095 0.00388 Item Value Threshold Converged? Maximum Force 0.004960 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 1.303911 0.001800 NO RMS Displacement 0.266689 0.001200 NO Predicted change in Energy=-3.229321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024667 -0.044819 0.061830 2 6 0 0.345933 0.533307 1.418834 3 1 0 1.423617 0.510283 1.595304 4 1 0 0.015243 1.578846 1.510962 5 1 0 -0.085880 -0.005196 2.268868 6 6 0 -1.393299 -0.004710 -0.472507 7 6 0 -1.662938 0.489533 -1.784089 8 6 0 -2.942623 0.436455 -2.312022 9 6 0 -4.004657 -0.132635 -1.570215 10 6 0 -3.754301 -0.647847 -0.308570 11 6 0 -2.451526 -0.594781 0.232516 12 1 0 -2.274237 -1.006034 1.220515 13 1 0 -4.555956 -1.094106 0.271194 14 1 0 -5.006203 -0.163949 -1.983930 15 1 0 -3.128792 0.841242 -3.301279 16 1 0 -0.849341 0.917276 -2.358757 17 5 0 -0.011620 -1.571398 -0.123952 18 1 0 -0.367175 -2.292864 0.777758 19 1 0 0.165404 -2.051639 -1.210527 20 1 0 0.660577 0.432844 -0.696601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509602 0.000000 3 H 2.148660 1.092280 0.000000 4 H 2.176318 1.100453 1.769876 0.000000 5 H 2.210160 1.094991 1.731470 1.758931 0.000000 6 C 1.515834 2.625178 3.532149 2.902722 3.037184 7 C 2.557530 3.781030 4.576849 3.854900 4.377023 8 C 3.830354 4.974260 5.859753 4.966814 5.416696 9 C 4.348188 5.320294 6.316646 5.346253 5.487406 10 C 3.844663 4.603364 5.637095 4.741131 4.529183 11 C 2.542268 3.241252 4.253833 3.527610 3.176575 12 H 2.747989 3.045355 4.014201 3.465211 2.624810 13 H 4.703928 5.290942 6.331084 5.438526 5.015776 14 H 5.432217 6.380464 7.389729 6.361331 6.505465 15 H 4.694668 5.869242 6.694064 5.795402 6.403305 16 H 2.747501 3.980742 4.578928 4.019939 4.780036 17 B 1.538270 2.633973 3.057637 3.549325 2.860785 18 H 2.391610 2.984416 3.425339 3.959037 2.745171 19 H 2.380341 3.691622 4.002403 4.539766 4.044411 20 H 1.098982 2.141064 2.416827 2.569652 3.089188 6 7 8 9 10 6 C 0.000000 7 C 1.427315 0.000000 8 C 2.445168 1.385325 0.000000 9 C 2.835581 2.432382 1.414941 0.000000 10 C 2.452515 2.800819 2.418337 1.385594 0.000000 11 C 1.401816 2.421632 2.789139 2.423970 1.411669 12 H 2.155232 3.411459 3.873801 3.397846 2.158005 13 H 3.426700 3.886084 3.408587 2.149219 1.085322 14 H 3.919545 3.412389 2.174050 1.084082 2.146683 15 H 3.424838 2.138759 1.084961 2.170750 3.400728 16 H 2.168845 1.084043 2.148303 3.417621 3.884800 17 B 2.117791 3.119350 4.172518 4.483978 3.859363 18 H 2.802096 3.997974 4.860953 4.838476 3.919032 19 H 2.676592 3.182666 4.130828 4.604494 4.260075 20 H 2.111890 2.566041 3.948753 4.779893 4.561755 11 12 13 14 15 11 C 0.000000 12 H 1.084759 0.000000 13 H 2.163202 2.472895 0.000000 14 H 3.409490 4.294324 2.480625 0.000000 15 H 3.874087 4.958761 4.306382 2.504094 0.000000 16 H 3.401178 4.305884 4.970040 4.311502 2.467798 17 B 2.652167 2.691962 4.586386 5.512376 5.062904 18 H 2.743227 2.342830 4.386287 5.803429 5.838466 19 H 3.324625 3.599319 5.040198 5.559410 4.857132 20 H 3.406532 3.789305 5.520907 5.841727 4.616325 16 17 18 19 20 16 H 0.000000 17 B 3.448134 0.000000 18 H 4.513891 1.208310 0.000000 19 H 3.341047 1.201088 2.072463 0.000000 20 H 2.297235 2.190151 3.264888 2.584951 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 -1.758716 0.449314 0.069798 2 6 0 -2.732302 -0.186042 -0.893193 3 1 0 -3.744494 0.178800 -0.704959 4 1 0 -2.485064 0.042220 -1.940936 5 1 0 -2.812806 -1.275830 -0.823275 6 6 0 -0.269507 0.204921 -0.072614 7 6 0 0.649570 1.296918 -0.080814 8 6 0 2.016244 1.072480 -0.111721 9 6 0 2.529737 -0.245997 -0.110331 10 6 0 1.652859 -1.318010 -0.068589 11 6 0 0.259627 -1.092723 -0.037621 12 1 0 -0.411135 -1.944493 -0.002000 13 1 0 2.029933 -2.335687 -0.060000 14 1 0 3.599766 -0.416795 -0.143527 15 1 0 2.695161 1.918195 -0.142976 16 1 0 0.259421 2.308281 -0.072065 17 5 0 -1.649831 -0.090381 1.506165 18 1 0 -1.824594 -1.263327 1.737827 19 1 0 -1.241220 0.616327 2.387196 20 1 0 -1.900891 1.539047 0.064397 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4432370 1.1692752 1.0500582 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 401.0187169194 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= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.983671 -0.177320 -0.029349 0.009387 Ang= -20.74 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) = -336.399300494 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011573089 0.004292866 -0.010546467 2 6 -0.003951303 0.010358380 0.014754240 3 1 0.001045917 0.000763287 -0.002484608 4 1 0.002350502 -0.002629261 -0.000874031 5 1 -0.003408671 -0.002190629 -0.004057107 6 6 -0.011097070 0.003981427 -0.009428359 7 6 -0.002645377 -0.005620467 0.012219738 8 6 -0.004788682 -0.003010341 0.005955803 9 6 0.010182546 0.003872128 -0.002985521 10 6 0.009625028 0.001458587 0.001881317 11 6 -0.010051009 0.002868288 -0.001569931 12 1 -0.000974336 0.002017908 -0.001253246 13 1 0.001173973 0.000393262 -0.000725259 14 1 0.000950657 0.000119324 -0.000534191 15 1 -0.000478362 -0.000724838 0.000775489 16 1 -0.000523678 0.000183143 -0.000059477 17 5 -0.003663985 -0.020314426 -0.004602717 18 1 0.005330574 0.003694684 -0.004075452 19 1 0.002034512 0.000707453 0.004668322 20 1 -0.002684325 -0.000220777 0.002941456 ------------------------------------------------------------------- Cartesian Forces: Max 0.020314426 RMS 0.005829264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016188264 RMS 0.004016484 Search for a local minimum. Step number 14 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 12 10 14 13 DE= 4.42D-03 DEPred=-3.23D-03 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.06D+00 DXMaxT set to 5.02D-01 ITU= -1 0 -1 0 1 -1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00419 0.00022 0.00157 0.01226 0.01618 Eigenvalues --- 0.01763 0.01763 0.01766 0.01767 0.01770 Eigenvalues --- 0.01772 0.01786 0.02884 0.03393 0.03757 Eigenvalues --- 0.04948 0.05362 0.07337 0.08857 0.11676 Eigenvalues --- 0.12399 0.15523 0.15944 0.16000 0.16003 Eigenvalues --- 0.16007 0.16021 0.16063 0.16142 0.16548 Eigenvalues --- 0.19277 0.22001 0.22308 0.23854 0.25041 Eigenvalues --- 0.27495 0.28582 0.31562 0.31787 0.34298 Eigenvalues --- 0.34733 0.34800 0.34813 0.34813 0.34819 Eigenvalues --- 0.34848 0.34931 0.35204 0.38272 0.38683 Eigenvalues --- 0.39113 0.41768 0.42293 0.47713 RFO step: Lambda=-5.45510050D-03 EMin=-4.19499870D-03 Quartic linear search produced a step of -0.74568. Iteration 1 RMS(Cart)= 0.15139016 RMS(Int)= 0.08380986 Iteration 2 RMS(Cart)= 0.13584471 RMS(Int)= 0.03356403 Iteration 3 RMS(Cart)= 0.09113893 RMS(Int)= 0.00217132 Iteration 4 RMS(Cart)= 0.00322417 RMS(Int)= 0.00088749 Iteration 5 RMS(Cart)= 0.00000311 RMS(Int)= 0.00088749 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85273 0.00817 0.02942 0.05938 0.08879 2.94153 R2 2.86451 0.00671 0.02097 0.05021 0.07118 2.93569 R3 2.90691 0.01619 0.03402 0.06037 0.09439 3.00130 R4 2.07677 -0.00368 -0.00296 -0.03274 -0.03570 2.04108 R5 2.06411 0.00061 0.00119 -0.00742 -0.00623 2.05788 R6 2.07955 -0.00328 -0.00978 -0.00552 -0.01530 2.06426 R7 2.06923 -0.00073 -0.00321 -0.01619 -0.01940 2.04984 R8 2.69723 -0.01337 -0.03489 -0.01783 -0.05302 2.64422 R9 2.64905 -0.00202 0.00046 -0.02022 -0.02004 2.62900 R10 2.61788 -0.00515 0.00701 -0.02395 -0.01694 2.60094 R11 2.04854 -0.00029 0.00218 -0.01242 -0.01024 2.03830 R12 2.67385 -0.01334 -0.02626 -0.05690 -0.08286 2.59099 R13 2.05028 -0.00090 -0.00162 -0.00171 -0.00332 2.04696 R14 2.61839 -0.00306 0.00684 -0.00566 0.00148 2.61987 R15 2.04862 -0.00068 -0.00064 -0.00220 -0.00284 2.04578 R16 2.66767 -0.01199 -0.02341 -0.05129 -0.07470 2.59297 R17 2.05096 -0.00142 -0.00146 -0.00783 -0.00929 2.04167 R18 2.04990 -0.00207 -0.00155 -0.01709 -0.01863 2.03126 R19 2.28338 -0.00682 -0.01444 -0.05704 -0.07148 2.21189 R20 2.26973 -0.00421 -0.00705 -0.05214 -0.05920 2.21053 A1 2.10112 -0.01183 -0.08997 0.12384 0.03557 2.13669 A2 2.08707 -0.00123 -0.01214 -0.02585 -0.04127 2.04580 A3 1.90791 0.00407 -0.00957 0.03708 0.03028 1.93819 A4 1.53241 0.01069 0.14281 -0.17672 -0.03509 1.49731 A5 1.86137 0.00145 -0.00942 -0.00479 -0.01104 1.85033 A6 1.94082 -0.00279 -0.00864 0.01859 0.01146 1.95228 A7 1.92530 -0.00155 0.00177 -0.02581 -0.02417 1.90113 A8 1.95537 0.00154 -0.00543 -0.02823 -0.03346 1.92191 A9 2.01038 -0.00703 -0.05533 0.10753 0.05283 2.06321 A10 1.87862 -0.00009 0.00022 0.02122 0.02079 1.89942 A11 1.82688 0.00486 0.03993 -0.06447 -0.02422 1.80266 A12 1.85850 0.00289 0.02361 -0.01535 0.00909 1.86759 A13 2.10575 -0.00244 -0.00038 -0.07691 -0.07509 2.03066 A14 2.11500 0.00300 0.00170 0.07177 0.07502 2.19001 A15 2.05477 -0.00036 0.00438 -0.01066 -0.00571 2.04906 A16 2.10764 0.00178 0.00349 0.01856 0.02139 2.12903 A17 2.07371 -0.00047 0.01004 -0.03573 -0.02540 2.04831 A18 2.10178 -0.00131 -0.01360 0.01736 0.00405 2.10584 A19 2.10478 -0.00097 -0.00506 -0.01188 -0.01706 2.08772 A20 2.08482 0.00121 0.00202 0.01887 0.02083 2.10565 A21 2.09357 -0.00024 0.00305 -0.00717 -0.00419 2.08938 A22 2.08438 0.00062 0.00108 -0.00275 -0.00144 2.08294 A23 2.10016 -0.00114 0.00094 -0.01825 -0.01748 2.08268 A24 2.09865 0.00052 -0.00204 0.02096 0.01874 2.11739 A25 2.09645 0.00021 0.00083 0.01833 0.01910 2.11555 A26 2.10114 0.00004 -0.00582 0.00956 0.00375 2.10488 A27 2.08560 -0.00025 0.00500 -0.02788 -0.02288 2.06272 A28 2.11732 -0.00123 -0.00436 -0.01068 -0.01565 2.10167 A29 2.08780 0.00095 -0.00134 0.04019 0.03917 2.12697 A30 2.07794 0.00027 0.00578 -0.02958 -0.02348 2.05446 A31 2.10524 -0.00021 -0.00213 -0.03764 -0.04037 2.06487 A32 2.09738 0.00143 0.00028 0.04534 0.04501 2.14239 A33 2.07115 -0.00068 0.00716 -0.00316 0.00339 2.07455 D1 -3.04039 0.00275 -0.07502 -0.18430 -0.25931 2.98348 D2 -0.94791 0.00260 -0.07712 -0.19362 -0.27011 -1.21802 D3 1.17983 0.00232 -0.09059 -0.15429 -0.24474 0.93509 D4 1.38646 -0.00209 -0.19084 -0.01345 -0.20469 1.18177 D5 -2.80424 -0.00224 -0.19293 -0.02278 -0.21549 -3.01972 D6 -0.67650 -0.00252 -0.20640 0.01655 -0.19012 -0.86661 D7 -0.87829 -0.00101 -0.15822 -0.05513 -0.21372 -1.09202 D8 1.21419 -0.00116 -0.16032 -0.06446 -0.22452 0.98967 D9 -2.94125 -0.00144 -0.17379 -0.02513 -0.19915 -3.14041 D10 2.26669 -0.00012 0.11965 0.47888 0.59657 2.86326 D11 -1.01066 0.00162 0.21501 0.33876 0.55151 -0.45915 D12 -1.86317 0.00161 0.16127 0.37019 0.53361 -1.32956 D13 1.14267 0.00334 0.25663 0.23006 0.48855 1.63122 D14 0.08261 0.00207 0.19927 0.33516 0.53468 0.61729 D15 3.08845 0.00380 0.29463 0.19503 0.48962 -2.70512 D16 0.56776 -0.00550 0.07019 -0.16529 -0.09553 0.47223 D17 -2.72279 -0.00132 0.12655 -0.12976 -0.00362 -2.72641 D18 -1.59772 0.00205 0.08512 -0.18846 -0.10334 -1.70105 D19 1.39492 0.00623 0.14148 -0.15293 -0.01143 1.38349 D20 2.81769 -0.00350 0.03651 -0.11516 -0.07825 2.73944 D21 -0.47286 0.00068 0.09288 -0.07964 0.01366 -0.45920 D22 3.05814 0.00096 0.08342 -0.16038 -0.07522 2.98292 D23 -0.09363 0.00103 0.07737 -0.13963 -0.06077 -0.15440 D24 0.04773 -0.00098 -0.00872 -0.03150 -0.04070 0.00703 D25 -3.10404 -0.00091 -0.01477 -0.01074 -0.02625 -3.13029 D26 -3.05719 -0.00049 -0.08174 0.15099 0.07082 -2.98638 D27 0.10170 -0.00012 -0.08919 0.15584 0.06788 0.16958 D28 -0.04752 0.00103 0.01091 0.00957 0.02021 -0.02731 D29 3.11137 0.00140 0.00346 0.01442 0.01728 3.12865 D30 -0.02093 0.00031 0.00304 0.02950 0.03299 0.01205 D31 3.11451 0.00039 0.00942 -0.00210 0.00734 3.12185 D32 3.13100 0.00023 0.00894 0.00872 0.01824 -3.13395 D33 -0.01675 0.00031 0.01532 -0.02289 -0.00741 -0.02416 D34 -0.00754 0.00033 0.00083 -0.00419 -0.00341 -0.01094 D35 3.13204 0.00012 0.00783 -0.02936 -0.02142 3.11061 D36 3.14024 0.00024 -0.00559 0.02749 0.02191 -3.12104 D37 -0.00337 0.00003 0.00141 0.00231 0.00389 0.00052 D38 0.00798 -0.00036 0.00114 -0.01839 -0.01746 -0.00948 D39 -3.13421 -0.00042 0.00185 -0.01053 -0.00863 3.14034 D40 -3.13159 -0.00015 -0.00584 0.00681 0.00097 -3.13063 D41 0.00940 -0.00022 -0.00514 0.01467 0.00980 0.01919 D42 0.02048 -0.00037 -0.00738 0.01587 0.00869 0.02916 D43 -3.13832 -0.00073 -0.00001 0.01173 0.01211 -3.12621 D44 -3.12051 -0.00031 -0.00808 0.00807 0.00005 -3.12046 D45 0.00388 -0.00066 -0.00070 0.00392 0.00347 0.00735 Item Value Threshold Converged? Maximum Force 0.016188 0.000450 NO RMS Force 0.004016 0.000300 NO Maximum Displacement 1.178237 0.001800 NO RMS Displacement 0.355275 0.001200 NO Predicted change in Energy=-6.879958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010858 0.128000 0.094382 2 6 0 0.362408 0.333540 1.591511 3 1 0 1.428745 0.152261 1.717792 4 1 0 0.140500 1.358646 1.896733 5 1 0 -0.090726 -0.321771 2.327629 6 6 0 -1.482916 0.105032 -0.401475 7 6 0 -1.676825 0.259302 -1.778620 8 6 0 -2.907448 0.074844 -2.366757 9 6 0 -3.987106 -0.256739 -1.589397 10 6 0 -3.817444 -0.413712 -0.222425 11 6 0 -2.587414 -0.254149 0.364381 12 1 0 -2.517195 -0.403263 1.426568 13 1 0 -4.654404 -0.673657 0.409400 14 1 0 -4.958647 -0.372354 -2.052780 15 1 0 -3.036966 0.217745 -3.432652 16 1 0 -0.817730 0.527311 -2.373226 17 5 0 0.083102 -1.349167 -0.481449 18 1 0 -0.054961 -2.243934 0.260413 19 1 0 0.228214 -1.576615 -1.619673 20 1 0 0.504565 0.838486 -0.535021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556589 0.000000 3 H 2.169909 1.088983 0.000000 4 H 2.187662 1.092358 1.773967 0.000000 5 H 2.279487 1.084726 1.704523 1.750126 0.000000 6 C 1.553499 2.725698 3.601569 3.080388 3.093277 7 C 2.510145 3.939767 4.677705 4.244932 4.440116 8 C 3.801351 5.140697 5.957525 5.395876 5.488942 9 C 4.335169 5.420782 6.358949 5.639123 5.525315 10 C 3.857968 4.617349 5.622034 4.826738 4.516597 11 C 2.618698 3.248488 4.257514 3.520047 3.176849 12 H 2.887678 2.976944 3.995480 3.223154 2.589653 13 H 4.722755 5.251689 6.276841 5.416044 4.962921 14 H 5.416759 6.487894 7.435806 6.678048 6.548832 15 H 4.648156 6.067237 6.817180 6.308747 6.492476 16 H 2.626705 4.141185 4.682279 4.454421 4.831926 17 B 1.588217 2.684525 2.983572 3.604344 2.996110 18 H 2.378148 2.930767 3.172868 3.961608 2.823008 19 H 2.429168 3.738771 3.945753 4.581328 4.154221 20 H 1.080092 2.190279 2.529858 2.513272 3.145685 6 7 8 9 10 6 C 0.000000 7 C 1.399260 0.000000 8 C 2.427454 1.376358 0.000000 9 C 2.795175 2.374763 1.371093 0.000000 10 C 2.398160 2.730739 2.380113 1.386377 0.000000 11 C 1.391209 2.384377 2.769435 2.403413 1.372142 12 H 2.160980 3.379118 3.843201 3.358296 2.099984 13 H 3.364849 3.811013 3.364395 2.148092 1.080406 14 H 3.877552 3.353283 2.122731 1.082581 2.157373 15 H 3.408197 2.141853 1.083203 2.127320 3.363546 16 H 2.123345 1.078624 2.138151 3.357688 3.809167 17 B 2.138575 2.714253 3.811244 4.357470 4.019505 18 H 2.827507 3.613072 4.518345 4.778338 4.211784 19 H 2.690709 2.650477 3.621854 4.417229 4.435312 20 H 2.122704 2.576908 3.947181 4.741976 4.510596 11 12 13 14 15 11 C 0.000000 12 H 1.074899 0.000000 13 H 2.109612 2.382312 0.000000 14 H 3.388124 4.250589 2.499135 0.000000 15 H 3.852563 4.926239 4.262871 2.438263 0.000000 16 H 3.352156 4.265276 4.889315 4.249621 2.478553 17 B 3.007681 3.361071 4.867637 5.370520 4.571612 18 H 3.222325 3.287945 4.862391 5.735836 5.347051 19 H 3.689600 4.265396 5.363994 5.342411 4.143431 20 H 3.400457 3.810617 5.458340 5.797966 4.617794 16 17 18 19 20 16 H 0.000000 17 B 2.812737 0.000000 18 H 3.898419 1.170482 0.000000 19 H 2.467458 1.169763 2.015000 0.000000 20 H 2.285670 2.228525 3.232197 2.661870 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 -1.756381 0.423632 -0.228808 2 6 0 -2.868107 -0.648476 -0.422759 3 1 0 -3.836014 -0.195550 -0.213242 4 1 0 -2.864347 -1.011483 -1.453030 5 1 0 -2.856719 -1.521320 0.221171 6 6 0 -0.244240 0.067939 -0.245274 7 6 0 0.643594 1.137426 -0.406136 8 6 0 2.003142 0.985389 -0.254895 9 6 0 2.517305 -0.248803 0.048920 10 6 0 1.655489 -1.322476 0.211833 11 6 0 0.297720 -1.169944 0.085461 12 1 0 -0.319000 -2.037084 0.237554 13 1 0 2.038725 -2.304081 0.450283 14 1 0 3.589445 -0.369236 0.138323 15 1 0 2.672313 1.824316 -0.402347 16 1 0 0.221736 2.099199 -0.652022 17 5 0 -1.498290 0.943127 1.249687 18 1 0 -1.751953 0.228509 2.141318 19 1 0 -1.015618 1.983560 1.479628 20 1 0 -1.878243 1.239408 -0.926130 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5195407 1.1959217 1.0178890 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 402.0528019447 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= 2.14D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998657 0.030061 -0.035756 0.022418 Ang= 5.94 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.979233 0.202360 -0.012208 0.002050 Ang= 23.39 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.394610721 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0042 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 -0.007776065 -0.020505474 0.003576380 2 6 -0.004414321 0.007455208 -0.013182553 3 1 0.003649258 0.003911964 -0.002812136 4 1 0.001925454 0.001108497 0.001748229 5 1 -0.009916157 -0.006447403 -0.004301599 6 6 0.017169206 -0.000297718 0.006511279 7 6 0.007618051 0.004214481 -0.000646006 8 6 0.003050907 0.006488133 -0.011827453 9 6 -0.013771999 -0.002115743 0.003802368 10 6 -0.014982187 -0.002658317 0.000101672 11 6 0.005533174 0.000098471 0.007067799 12 1 0.004911817 -0.000389135 0.005934713 13 1 -0.003505466 -0.000624321 -0.000310435 14 1 -0.001576375 -0.001670702 0.001896530 15 1 0.001809482 -0.000392306 -0.000737549 16 1 0.001309758 0.000671547 -0.004290827 17 5 0.002601645 0.013430547 0.009710182 18 1 -0.003884864 -0.008503704 0.006896277 19 1 0.005138193 -0.000140354 -0.008633736 20 1 0.005110486 0.006366330 -0.000503137 ------------------------------------------------------------------- Cartesian Forces: Max 0.020505474 RMS 0.006783507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020345690 RMS 0.006177523 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.16185617 RMS(Int)= 0.08391322 Iteration 2 RMS(Cart)= 0.13401400 RMS(Int)= 0.03338635 Iteration 3 RMS(Cart)= 0.09025067 RMS(Int)= 0.00192364 Iteration 4 RMS(Cart)= 0.00312569 RMS(Int)= 0.00000133 Iteration 5 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 12 10 14 13 DE= 4.42D-03 DEPred=-6.88D-03 R=-6.43D-01 Trust test=-6.43D-01 RLast= 1.06D+00 DXMaxT set to 2.51D-01 ITU= -1 -1 0 -1 0 1 -1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74568. Iteration 1 RMS(Cart)= 0.17408581 RMS(Int)= 0.01208715 Iteration 2 RMS(Cart)= 0.02400311 RMS(Int)= 0.00146537 Iteration 3 RMS(Cart)= 0.00033239 RMS(Int)= 0.00145235 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00145235 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85273 0.00817 0.02942 0.00000 0.11821 2.97094 R2 2.86451 0.00671 0.02097 0.00000 0.09214 2.95665 R3 2.90691 0.01619 0.03402 0.00000 0.12840 3.03531 R4 2.07677 -0.00368 -0.00296 0.00000 -0.03865 2.03812 R5 2.06411 0.00061 0.00119 0.00000 -0.00504 2.05907 R6 2.07955 -0.00328 -0.00978 0.00000 -0.02508 2.05448 R7 2.06923 -0.00073 -0.00321 0.00000 -0.02261 2.04662 R8 2.69723 -0.01337 -0.03489 0.00000 -0.08815 2.60908 R9 2.64905 -0.00202 0.00046 0.00000 -0.01982 2.62922 R10 2.61788 -0.00515 0.00701 0.00000 -0.00994 2.60795 R11 2.04854 -0.00029 0.00218 0.00000 -0.00806 2.04048 R12 2.67385 -0.01334 -0.02626 0.00000 -0.10889 2.56496 R13 2.05028 -0.00090 -0.00162 0.00000 -0.00494 2.04534 R14 2.61839 -0.00306 0.00684 0.00000 0.00856 2.62695 R15 2.04862 -0.00068 -0.00064 0.00000 -0.00347 2.04515 R16 2.66767 -0.01199 -0.02341 0.00000 -0.09808 2.56959 R17 2.05096 -0.00142 -0.00146 0.00000 -0.01075 2.04021 R18 2.04990 -0.00207 -0.00155 0.00000 -0.02018 2.02972 R19 2.28338 -0.00682 -0.01444 0.00000 -0.08593 2.19745 R20 2.26973 -0.00421 -0.00705 0.00000 -0.06625 2.20348 A1 2.10112 -0.01183 -0.08997 0.00000 -0.04944 2.05168 A2 2.08707 -0.00123 -0.01214 0.00000 -0.05747 2.02959 A3 1.90791 0.00407 -0.00957 0.00000 0.02349 1.93140 A4 1.53241 0.01069 0.14281 0.00000 0.10556 1.63797 A5 1.86137 0.00145 -0.00942 0.00000 -0.01635 1.84503 A6 1.94082 -0.00279 -0.00864 0.00000 0.00399 1.94481 A7 1.92530 -0.00155 0.00177 0.00000 -0.02274 1.90256 A8 1.95537 0.00154 -0.00543 0.00000 -0.03868 1.91669 A9 2.01038 -0.00703 -0.05533 0.00000 -0.00254 2.00784 A10 1.87862 -0.00009 0.00022 0.00000 0.02093 1.89955 A11 1.82688 0.00486 0.03993 0.00000 0.01517 1.84205 A12 1.85850 0.00289 0.02361 0.00000 0.03312 1.89162 A13 2.10575 -0.00244 -0.00038 0.00000 -0.07379 2.03196 A14 2.11500 0.00300 0.00170 0.00000 0.07909 2.19408 A15 2.05477 -0.00036 0.00438 0.00000 -0.00062 2.05415 A16 2.10764 0.00178 0.00349 0.00000 0.02434 2.13198 A17 2.07371 -0.00047 0.01004 0.00000 -0.01506 2.05866 A18 2.10178 -0.00131 -0.01360 0.00000 -0.00924 2.09255 A19 2.10478 -0.00097 -0.00506 0.00000 -0.02212 2.08266 A20 2.08482 0.00121 0.00202 0.00000 0.02292 2.10774 A21 2.09357 -0.00024 0.00305 0.00000 -0.00105 2.09252 A22 2.08438 0.00062 0.00108 0.00000 -0.00014 2.08424 A23 2.10016 -0.00114 0.00094 0.00000 -0.01658 2.08357 A24 2.09865 0.00052 -0.00204 0.00000 0.01665 2.11529 A25 2.09645 0.00021 0.00083 0.00000 0.01991 2.11636 A26 2.10114 0.00004 -0.00582 0.00000 -0.00206 2.09908 A27 2.08560 -0.00025 0.00500 0.00000 -0.01787 2.06772 A28 2.11732 -0.00123 -0.00436 0.00000 -0.02057 2.09675 A29 2.08780 0.00095 -0.00134 0.00000 0.03811 2.12591 A30 2.07794 0.00027 0.00578 0.00000 -0.01744 2.06050 A31 2.10524 -0.00021 -0.00213 0.00000 -0.04380 2.06144 A32 2.09738 0.00143 0.00028 0.00000 0.04398 2.14135 A33 2.07115 -0.00068 0.00716 0.00000 0.00924 2.08039 D1 3.24279 0.00275 -0.07502 0.00000 -0.33235 2.91044 D2 -0.94791 0.00260 -0.07712 0.00000 -0.34523 -1.29314 D3 1.17983 0.00232 -0.09059 0.00000 -0.33371 0.84612 D4 1.38646 -0.00209 -0.19084 0.00000 -0.39603 0.99043 D5 -2.80424 -0.00224 -0.19293 0.00000 -0.40891 3.07003 D6 -0.67650 -0.00252 -0.20640 0.00000 -0.39739 -1.07389 D7 -0.87829 -0.00101 -0.15822 0.00000 -0.37307 -1.25136 D8 1.21419 -0.00116 -0.16032 0.00000 -0.38595 0.82824 D9 -2.94125 -0.00144 -0.17379 0.00000 -0.37443 2.96750 D10 2.26669 -0.00012 0.11965 0.00000 0.71444 2.98113 D11 -1.01066 0.00162 0.21501 0.00000 0.76488 -0.24578 D12 -1.86317 0.00161 0.16127 0.00000 0.69730 -1.16586 D13 1.14267 0.00334 0.25663 0.00000 0.74774 1.89041 D14 0.08261 0.00207 0.19927 0.00000 0.73310 0.81571 D15 -3.19474 0.00380 0.29463 0.00000 0.78353 -2.41120 D16 0.56776 -0.00550 0.07019 0.00000 -0.02752 0.54024 D17 -2.72279 -0.00132 0.12655 0.00000 0.12075 -2.60204 D18 -1.59772 0.00205 0.08512 0.00000 -0.01558 -1.61330 D19 1.39492 0.00623 0.14148 0.00000 0.13269 1.52761 D20 2.81769 -0.00350 0.03651 0.00000 -0.04220 2.77549 D21 -0.47286 0.00068 0.09288 0.00000 0.10607 -0.36679 D22 3.05814 0.00096 0.08342 0.00000 0.00403 3.06216 D23 -0.09363 0.00103 0.07737 0.00000 0.01328 -0.08035 D24 0.04773 -0.00098 -0.00872 0.00000 -0.04894 -0.00120 D25 -3.10404 -0.00091 -0.01477 0.00000 -0.03968 3.13947 D26 -3.05719 -0.00049 -0.08174 0.00000 -0.01448 -3.07167 D27 0.10170 -0.00012 -0.08919 0.00000 -0.02419 0.07751 D28 -0.04752 0.00103 0.01091 0.00000 0.03115 -0.01637 D29 3.11137 0.00140 0.00346 0.00000 0.02144 3.13280 D30 -0.02093 0.00031 0.00304 0.00000 0.03521 0.01428 D31 3.11451 0.00039 0.00942 0.00000 0.01674 3.13125 D32 -3.15219 0.00023 0.00894 0.00000 0.02581 -3.12638 D33 -0.01675 0.00031 0.01532 0.00000 0.00734 -0.00941 D34 -0.00754 0.00033 0.00083 0.00000 -0.00216 -0.00969 D35 3.13204 0.00012 0.00783 0.00000 -0.01326 3.11878 D36 -3.14294 0.00024 -0.00559 0.00000 0.01606 -3.12688 D37 -0.00337 0.00003 0.00141 0.00000 0.00496 0.00159 D38 0.00798 -0.00036 0.00114 0.00000 -0.01586 -0.00787 D39 3.14897 -0.00042 0.00185 0.00000 -0.00707 -3.14129 D40 -3.13159 -0.00015 -0.00584 0.00000 -0.00451 -3.13610 D41 0.00940 -0.00022 -0.00514 0.00000 0.00428 0.01367 D42 0.02048 -0.00037 -0.00738 0.00000 0.00072 0.02120 D43 -3.13832 -0.00073 -0.00001 0.00000 0.01062 -3.12770 D44 -3.12051 -0.00031 -0.00808 0.00000 -0.00792 -3.12843 D45 0.00388 -0.00066 -0.00070 0.00000 0.00198 0.00586 Item Value Threshold Converged? Maximum Force 0.020346 0.000450 NO RMS Force 0.006178 0.000300 NO Maximum Displacement 0.935610 0.001800 NO RMS Displacement 0.189434 0.001200 NO Predicted change in Energy=-3.425619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014615 0.105133 0.061041 2 6 0 0.244640 0.253080 1.604599 3 1 0 1.293559 0.041514 1.810176 4 1 0 0.023310 1.269772 1.919748 5 1 0 -0.317116 -0.428652 2.231193 6 6 0 -1.502092 0.050869 -0.421059 7 6 0 -1.708920 0.118761 -1.784458 8 6 0 -2.963607 -0.011100 -2.344347 9 6 0 -4.037131 -0.195668 -1.534534 10 6 0 -3.851042 -0.261953 -0.158518 11 6 0 -2.612334 -0.154462 0.391954 12 1 0 -2.526263 -0.225923 1.460193 13 1 0 -4.695205 -0.408676 0.498343 14 1 0 -5.024045 -0.276296 -1.971288 15 1 0 -3.101296 0.055340 -3.415844 16 1 0 -0.850424 0.280011 -2.419203 17 5 0 0.361785 -1.313843 -0.590699 18 1 0 0.265902 -2.264142 0.072577 19 1 0 0.723317 -1.424180 -1.693762 20 1 0 0.438470 0.920220 -0.480779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572155 0.000000 3 H 2.185140 1.089612 0.000000 4 H 2.193766 1.087184 1.770354 0.000000 5 H 2.255214 1.083027 1.729909 1.759981 0.000000 6 C 1.564594 2.682396 3.576892 3.048270 2.944240 7 C 2.505338 3.914095 4.684254 4.248127 4.285117 8 C 3.807356 5.094783 5.948637 5.361419 5.302248 9 C 4.337854 5.328141 6.297586 5.528721 5.298442 10 C 3.860198 4.488702 5.516771 4.655747 4.269325 11 C 2.631546 3.130318 4.160018 3.362918 2.953981 12 H 2.894062 2.815705 3.845133 2.991424 2.348589 13 H 4.728970 5.105271 6.147265 5.205955 4.708591 14 H 5.419431 6.389541 7.369707 6.557917 6.311833 15 H 4.649603 6.036492 6.828340 6.301314 6.314660 16 H 2.623122 4.170236 4.747756 4.535365 4.734216 17 B 1.606218 2.699685 2.910222 3.618283 3.034393 18 H 2.385852 2.946854 3.064535 3.994926 2.892845 19 H 2.441860 3.731155 3.840705 4.561232 4.180771 20 H 1.078528 2.198055 2.598418 2.461112 3.121724 6 7 8 9 10 6 C 0.000000 7 C 1.380668 0.000000 8 C 2.416382 1.380065 0.000000 9 C 2.779753 2.362603 1.357320 0.000000 10 C 2.384188 2.716121 2.372408 1.390123 0.000000 11 C 1.391326 2.372251 2.762479 2.396477 1.359769 12 H 2.159779 3.363720 3.835615 3.354404 2.092024 13 H 3.354468 3.795691 3.352221 2.147329 1.079632 14 H 3.861916 3.343804 2.110665 1.082245 2.159230 15 H 3.395028 2.145730 1.082348 2.116157 3.357524 16 H 2.114180 1.079777 2.134453 3.341259 3.795805 17 B 2.316302 2.786617 3.978776 4.635904 4.363619 18 H 2.954447 3.609256 4.620330 5.037607 4.583819 19 H 2.957700 2.881782 4.001683 4.918990 4.963115 20 H 2.127233 2.636891 3.989282 4.731448 4.461087 11 12 13 14 15 11 C 0.000000 12 H 1.074080 0.000000 13 H 2.101023 2.379678 0.000000 14 H 3.378773 4.244586 2.494942 0.000000 15 H 3.844792 4.917876 4.251672 2.427691 0.000000 16 H 3.345997 4.256068 4.875316 4.234291 2.471882 17 B 3.339933 3.705475 5.251523 5.655943 4.674296 18 H 3.582875 3.725050 5.313814 6.009364 5.374672 19 H 4.133880 4.684338 5.932703 5.867438 4.447720 20 H 3.350225 3.724333 5.392519 5.787256 4.678949 16 17 18 19 20 16 H 0.000000 17 B 2.711687 0.000000 18 H 3.732005 1.162840 0.000000 19 H 2.430471 1.166031 2.008661 0.000000 20 H 2.414250 2.238079 3.236687 2.654934 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 -1.751237 0.349236 -0.309337 2 6 0 -2.735753 -0.876377 -0.325794 3 1 0 -3.751451 -0.517942 -0.161067 4 1 0 -2.690925 -1.372223 -1.292280 5 1 0 -2.560224 -1.615758 0.445862 6 6 0 -0.219607 0.045918 -0.209036 7 6 0 0.632139 1.116838 -0.393163 8 6 0 1.998905 1.003089 -0.239567 9 6 0 2.533254 -0.201063 0.087247 10 6 0 1.693359 -1.293211 0.272262 11 6 0 0.344975 -1.176587 0.140987 12 1 0 -0.256377 -2.050711 0.308110 13 1 0 2.103653 -2.257274 0.532736 14 1 0 3.606688 -0.296124 0.187031 15 1 0 2.646753 1.855387 -0.398812 16 1 0 0.198587 2.067123 -0.666857 17 5 0 -1.768229 1.257580 1.015260 18 1 0 -2.018186 0.744418 2.028366 19 1 0 -1.540630 2.401048 0.997718 20 1 0 -1.872954 0.947096 -1.198702 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3895062 1.2102863 0.9879344 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 400.6029078543 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= 2.10D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.995814 0.088976 -0.018831 0.009163 Ang= 10.49 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998219 0.055603 0.012504 -0.017642 Ang= 6.84 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) = -336.395110938 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0040 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 -0.012470237 -0.022605304 0.008068424 2 6 -0.000023429 0.001777475 -0.022897884 3 1 0.002381080 0.002825527 -0.000069380 4 1 -0.000139892 0.002905128 0.003118635 5 1 -0.006169359 -0.004958459 -0.001537594 6 6 0.024706724 -0.000380684 0.012739938 7 6 0.010014452 0.002782274 -0.013585171 8 6 0.009039117 0.004739716 -0.016835079 9 6 -0.022357078 -0.002758997 0.008442832 10 6 -0.023046394 -0.002649375 -0.003256093 11 6 0.014430537 -0.000726163 0.010532198 12 1 0.004363668 0.000110551 0.006233826 13 1 -0.004038082 -0.000197879 0.000430546 14 1 -0.002221827 -0.001058792 0.002206700 15 1 0.001885395 -0.000175783 -0.001394349 16 1 0.000942587 0.001013348 -0.003500808 17 5 -0.002314747 0.023825771 0.016066502 18 1 -0.003536779 -0.012731352 0.007687072 19 1 0.002785244 0.000824276 -0.011366571 20 1 0.005769022 0.007438720 -0.001083742 ------------------------------------------------------------------- Cartesian Forces: Max 0.024706724 RMS 0.009706968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030464625 RMS 0.006889317 Search for a local minimum. Step number 16 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 12 10 16 13 ITU= 0 -1 -1 0 -1 0 1 -1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84055. Iteration 1 RMS(Cart)= 0.17675726 RMS(Int)= 0.04832153 Iteration 2 RMS(Cart)= 0.12936550 RMS(Int)= 0.00408179 Iteration 3 RMS(Cart)= 0.00670349 RMS(Int)= 0.00012573 Iteration 4 RMS(Cart)= 0.00001713 RMS(Int)= 0.00012540 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97094 -0.02141 -0.06620 0.00000 -0.06620 2.90474 R2 2.95665 -0.01369 -0.05382 0.00000 -0.05382 2.90284 R3 3.03531 -0.01627 -0.06958 0.00000 -0.06958 2.96573 R4 2.03812 0.00859 0.02916 0.00000 0.02916 2.06728 R5 2.05907 0.00173 0.00558 0.00000 0.00558 2.06464 R6 2.05448 0.00365 0.01005 0.00000 0.01005 2.06453 R7 2.04662 0.00543 0.01538 0.00000 0.01538 2.06201 R8 2.60908 0.01957 0.03477 0.00000 0.03477 2.64385 R9 2.62922 0.01117 0.01719 0.00000 0.01718 2.64641 R10 2.60795 0.01405 0.01626 0.00000 0.01626 2.62420 R11 2.04048 0.00296 0.00923 0.00000 0.00923 2.04971 R12 2.56496 0.03046 0.06192 0.00000 0.06193 2.62689 R13 2.04534 0.00113 0.00233 0.00000 0.00233 2.04767 R14 2.62695 0.00544 0.00051 0.00000 0.00052 2.62747 R15 2.04515 0.00121 0.00220 0.00000 0.00220 2.04735 R16 2.56959 0.02742 0.05605 0.00000 0.05606 2.62565 R17 2.04021 0.00345 0.00739 0.00000 0.00739 2.04760 R18 2.02972 0.00654 0.01522 0.00000 0.01522 2.04494 R19 2.19745 0.01508 0.05595 0.00000 0.05595 2.25340 R20 2.20348 0.01154 0.04774 0.00000 0.04774 2.25122 A1 2.05168 -0.00628 -0.05987 0.00000 -0.05946 1.99222 A2 2.02959 -0.00182 0.03462 0.00000 0.03435 2.06395 A3 1.93140 -0.00065 -0.03054 0.00000 -0.03035 1.90105 A4 1.63797 0.00456 0.07225 0.00000 0.07210 1.71007 A5 1.84503 0.00326 0.00313 0.00000 0.00347 1.84850 A6 1.94481 0.00200 -0.01309 0.00000 -0.01308 1.93173 A7 1.90256 0.00126 0.02112 0.00000 0.02112 1.92368 A8 1.91669 0.00435 0.02639 0.00000 0.02642 1.94310 A9 2.00784 -0.00899 -0.06024 0.00000 -0.06029 1.94756 A10 1.89955 -0.00228 -0.01734 0.00000 -0.01727 1.88228 A11 1.84205 0.00417 0.03226 0.00000 0.03219 1.87424 A12 1.89162 0.00158 -0.00123 0.00000 -0.00125 1.89038 A13 2.03196 0.01169 0.06160 0.00000 0.06171 2.09367 A14 2.19408 -0.01336 -0.06456 0.00000 -0.06444 2.12965 A15 2.05415 0.00174 0.00545 0.00000 0.00555 2.05970 A16 2.13198 -0.00419 -0.01653 0.00000 -0.01653 2.11545 A17 2.05866 0.00438 0.02397 0.00000 0.02398 2.08264 A18 2.09255 -0.00019 -0.00757 0.00000 -0.00755 2.08499 A19 2.08266 0.00283 0.01289 0.00000 0.01290 2.09556 A20 2.10774 -0.00344 -0.01699 0.00000 -0.01697 2.09077 A21 2.09252 0.00063 0.00432 0.00000 0.00434 2.09686 A22 2.08424 -0.00060 0.00133 0.00000 0.00134 2.08558 A23 2.08357 0.00337 0.01501 0.00000 0.01501 2.09859 A24 2.11529 -0.00277 -0.01629 0.00000 -0.01628 2.09901 A25 2.11636 -0.00296 -0.01580 0.00000 -0.01580 2.10055 A26 2.09908 -0.00069 -0.00483 0.00000 -0.00483 2.09425 A27 2.06772 0.00366 0.02065 0.00000 0.02066 2.08838 A28 2.09675 0.00319 0.01237 0.00000 0.01236 2.10911 A29 2.12591 -0.00554 -0.03354 0.00000 -0.03353 2.09238 A30 2.06050 0.00234 0.02117 0.00000 0.02118 2.08168 A31 2.06144 0.00180 0.03442 0.00000 0.03452 2.09596 A32 2.14135 -0.00312 -0.03665 0.00000 -0.03655 2.10480 A33 2.08039 0.00132 0.00030 0.00000 0.00040 2.08079 D1 2.91044 0.00080 0.19479 0.00000 0.19500 3.10545 D2 -1.29314 0.00138 0.20325 0.00000 0.20340 -1.08974 D3 0.84612 0.00035 0.17838 0.00000 0.17855 1.02466 D4 0.99043 0.00053 0.11777 0.00000 0.11776 1.10820 D5 3.07003 0.00111 0.12623 0.00000 0.12616 -3.08699 D6 -1.07389 0.00009 0.10137 0.00000 0.10130 -0.97259 D7 -1.25136 -0.00011 0.13524 0.00000 0.13515 -1.11622 D8 0.82824 0.00047 0.14370 0.00000 0.14354 0.97178 D9 2.96750 -0.00055 0.11884 0.00000 0.11869 3.08618 D10 2.98113 -0.00233 -0.46565 0.00000 -0.46578 2.51535 D11 -0.24578 -0.00117 -0.40055 0.00000 -0.40064 -0.64642 D12 -1.16586 -0.00408 -0.40433 0.00000 -0.40419 -1.57005 D13 1.89041 -0.00292 -0.33924 0.00000 -0.33905 1.55136 D14 0.81571 0.00021 -0.39158 0.00000 -0.39166 0.42405 D15 -2.41120 0.00137 -0.32649 0.00000 -0.32652 -2.73772 D16 0.54024 0.00007 0.10225 0.00000 0.10207 0.64231 D17 -2.60204 -0.00195 0.04115 0.00000 0.04097 -2.56107 D18 -1.61330 0.00536 0.10904 0.00000 0.10928 -1.50402 D19 1.52761 0.00334 0.04795 0.00000 0.04818 1.57579 D20 2.77549 -0.00060 0.07663 0.00000 0.07658 2.85207 D21 -0.36679 -0.00262 0.01553 0.00000 0.01548 -0.35130 D22 3.06216 0.00064 0.09065 0.00000 0.09023 -3.13080 D23 -0.08035 -0.00007 0.07605 0.00000 0.07571 -0.00464 D24 -0.00120 0.00040 0.03130 0.00000 0.03138 0.03018 D25 3.13947 -0.00030 0.01670 0.00000 0.01687 -3.12685 D26 -3.07167 -0.00151 -0.07997 0.00000 -0.08033 3.13118 D27 0.07751 -0.00121 -0.08020 0.00000 -0.08050 -0.00300 D28 -0.01637 0.00008 -0.01389 0.00000 -0.01384 -0.03021 D29 3.13280 0.00038 -0.01412 0.00000 -0.01401 3.11879 D30 0.01428 -0.00068 -0.02617 0.00000 -0.02626 -0.01198 D31 3.13125 0.00001 -0.00345 0.00000 -0.00345 3.12780 D32 -3.12638 0.00004 -0.01162 0.00000 -0.01175 -3.13812 D33 -0.00941 0.00072 0.01110 0.00000 0.01106 0.00166 D34 -0.00969 0.00045 0.00275 0.00000 0.00278 -0.00692 D35 3.11878 0.00058 0.01997 0.00000 0.01997 3.13875 D36 -3.12688 -0.00017 -0.01980 0.00000 -0.01981 3.13650 D37 0.00159 -0.00004 -0.00258 0.00000 -0.00261 -0.00102 D38 -0.00787 0.00005 0.01462 0.00000 0.01466 0.00679 D39 -3.14129 -0.00032 0.00802 0.00000 0.00800 -3.13329 D40 -3.13610 -0.00013 -0.00280 0.00000 -0.00278 -3.13888 D41 0.01367 -0.00049 -0.00939 0.00000 -0.00944 0.00423 D42 0.02120 -0.00031 -0.00893 0.00000 -0.00899 0.01221 D43 -3.12770 -0.00063 -0.00893 0.00000 -0.00905 -3.13676 D44 -3.12843 0.00003 -0.00245 0.00000 -0.00247 -3.13090 D45 0.00586 -0.00030 -0.00246 0.00000 -0.00253 0.00332 Item Value Threshold Converged? Maximum Force 0.030465 0.000450 NO RMS Force 0.006889 0.000300 NO Maximum Displacement 0.944753 0.001800 NO RMS Displacement 0.283421 0.001200 NO Predicted change in Energy=-1.264578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018145 -0.033926 0.007183 2 6 0 0.165274 0.436285 1.463206 3 1 0 1.213364 0.395611 1.769058 4 1 0 -0.179379 1.465809 1.585107 5 1 0 -0.399280 -0.197668 2.148794 6 6 0 -1.431165 -0.060361 -0.501196 7 6 0 -1.711842 0.277094 -1.829627 8 6 0 -3.013639 0.274209 -2.313068 9 6 0 -4.066042 -0.081818 -1.477578 10 6 0 -3.802964 -0.441668 -0.160574 11 6 0 -2.499753 -0.438344 0.321250 12 1 0 -2.314483 -0.725865 1.347906 13 1 0 -4.616380 -0.728038 0.495483 14 1 0 -5.083038 -0.082493 -1.851069 15 1 0 -3.206228 0.551880 -3.342609 16 1 0 -0.898450 0.559681 -2.489196 17 5 0 0.396577 -1.517801 -0.336191 18 1 0 0.156102 -2.390928 0.439533 19 1 0 0.867604 -1.793962 -1.394985 20 1 0 0.552469 0.662110 -0.646095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537123 0.000000 3 H 2.171923 1.092563 0.000000 4 H 2.185878 1.092504 1.766039 0.000000 5 H 2.188048 1.091168 1.759773 1.770100 0.000000 6 C 1.536115 2.579563 3.515039 2.872076 2.847119 7 C 2.542333 3.793633 4.639117 3.927071 4.216165 8 C 3.830173 4.938825 5.877588 4.964746 5.192856 9 C 4.345963 5.178867 6.216165 5.184721 5.158404 10 C 3.846462 4.376570 5.439491 4.451543 4.120410 11 C 2.569437 3.028433 4.071716 3.256880 2.794608 12 H 2.778033 2.740999 3.725692 3.068936 2.142059 13 H 4.711587 5.015610 6.072108 5.068257 4.560555 14 H 5.429321 6.228830 7.278639 6.184692 6.160338 15 H 4.686242 5.871647 6.759168 5.854867 6.212592 16 H 2.724780 4.094901 4.755986 4.235336 4.725854 17 B 1.569395 2.666418 2.959790 3.595141 2.924259 18 H 2.400295 3.006846 3.263470 4.037240 2.835563 19 H 2.405282 3.692767 3.863282 4.539078 4.087973 20 H 1.093957 2.156401 2.518088 2.481893 3.075134 6 7 8 9 10 6 C 0.000000 7 C 1.399065 0.000000 8 C 2.428794 1.388668 0.000000 9 C 2.810045 2.407284 1.390091 0.000000 10 C 2.426283 2.770406 2.401822 1.390396 0.000000 11 C 1.400418 2.399777 2.776948 2.411670 1.389433 12 H 2.154605 3.386121 3.858976 3.386164 2.138189 13 H 3.403638 3.853929 3.385445 2.147892 1.083542 14 H 3.893433 3.390387 2.150138 1.083410 2.150668 15 H 3.405777 2.144252 1.083581 2.149231 3.386530 16 H 2.149507 1.084662 2.141620 3.386522 3.855046 17 B 2.343502 3.146018 4.330002 4.824912 4.338784 18 H 2.972529 3.969464 4.972628 5.180135 4.453532 19 H 3.014726 3.336424 4.492689 5.222941 5.016640 20 H 2.116073 2.583813 3.955552 4.751361 4.519276 11 12 13 14 15 11 C 0.000000 12 H 1.082134 0.000000 13 H 2.143452 2.454660 0.000000 14 H 3.393959 4.279283 2.478065 0.000000 15 H 3.860507 4.942547 4.284586 2.479826 0.000000 16 H 3.385090 4.287321 4.938576 4.281398 2.460531 17 B 3.160093 3.288342 5.142484 5.863544 5.128581 18 H 3.298507 3.114702 5.054198 6.166386 5.854057 19 H 4.015253 4.334739 5.897808 6.208645 5.088450 20 H 3.385678 3.757915 5.472907 5.810795 4.627218 16 17 18 19 20 16 H 0.000000 17 B 3.260132 0.000000 18 H 4.289012 1.192445 0.000000 19 H 3.139408 1.191292 2.056224 0.000000 20 H 2.347909 2.207341 3.264466 2.586974 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 -1.749844 0.410679 -0.189579 2 6 0 -2.551401 -0.776388 -0.747365 3 1 0 -3.619206 -0.545126 -0.745611 4 1 0 -2.259972 -1.004815 -1.775205 5 1 0 -2.411308 -1.674486 -0.143673 6 6 0 -0.236324 0.162359 -0.104463 7 6 0 0.658493 1.207631 -0.357625 8 6 0 2.031688 1.008978 -0.300416 9 6 0 2.541342 -0.242237 0.026793 10 6 0 1.666401 -1.286845 0.303328 11 6 0 0.292756 -1.086079 0.245748 12 1 0 -0.372222 -1.910160 0.468703 13 1 0 2.054903 -2.263428 0.566797 14 1 0 3.612194 -0.401034 0.069664 15 1 0 2.704018 1.831676 -0.513224 16 1 0 0.271513 2.187124 -0.617111 17 5 0 -1.986102 0.830411 1.304077 18 1 0 -2.184395 -0.001825 2.134732 19 1 0 -1.907717 1.972841 1.632538 20 1 0 -1.875962 1.268589 -0.856530 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3290592 1.1750688 1.0206201 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 399.4546420351 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999757 0.021735 -0.003396 0.001585 Ang= 2.53 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997576 -0.067431 0.015362 -0.007717 Ang= -7.98 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) = -336.403974167 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000979052 0.002614112 -0.002028199 2 6 0.000692956 -0.003536607 -0.002236193 3 1 -0.000091740 0.000083625 0.000364220 4 1 -0.000791107 0.000169027 0.000015811 5 1 0.001213094 0.000218345 0.001006377 6 6 0.002253613 -0.000264762 0.001754717 7 6 0.000459121 0.000380233 -0.001825030 8 6 0.000179213 -0.000203929 -0.000477749 9 6 -0.001014498 -0.000298555 -0.000017363 10 6 -0.000587376 -0.000264114 0.000034323 11 6 0.000603374 -0.001017573 -0.000406863 12 1 -0.000297944 0.000176376 0.000137979 13 1 -0.000089515 0.000017327 0.000177367 14 1 -0.000081454 0.000036467 0.000069627 15 1 0.000041402 0.000088198 -0.000068528 16 1 0.000159372 0.000146320 0.000385524 17 5 -0.001409512 0.002393072 0.002426699 18 1 -0.000148146 -0.000231181 0.000624783 19 1 -0.000897709 -0.000218255 -0.000655029 20 1 0.000785908 -0.000288128 0.000717529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536607 RMS 0.001044923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003654125 RMS 0.000870846 Search for a local minimum. Step number 17 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 12 13 17 ITU= 0 0 -1 -1 0 -1 0 1 -1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00154 0.00570 0.01414 0.01663 Eigenvalues --- 0.01762 0.01764 0.01766 0.01769 0.01772 Eigenvalues --- 0.01775 0.01813 0.03266 0.03713 0.04221 Eigenvalues --- 0.05374 0.05498 0.07204 0.10922 0.11414 Eigenvalues --- 0.14957 0.15693 0.16000 0.16001 0.16013 Eigenvalues --- 0.16037 0.16068 0.16153 0.16313 0.16903 Eigenvalues --- 0.21997 0.22065 0.23346 0.24956 0.26884 Eigenvalues --- 0.28532 0.29608 0.31579 0.32196 0.34593 Eigenvalues --- 0.34751 0.34804 0.34813 0.34820 0.34824 Eigenvalues --- 0.34847 0.34936 0.35535 0.38225 0.39104 Eigenvalues --- 0.39840 0.41772 0.42236 0.52891 RFO step: Lambda=-1.16003517D-03 EMin= 3.36557022D-04 Quartic linear search produced a step of -0.04693. Iteration 1 RMS(Cart)= 0.05721225 RMS(Int)= 0.00148733 Iteration 2 RMS(Cart)= 0.00187145 RMS(Int)= 0.00011754 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00011752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90474 -0.00164 -0.00059 -0.00957 -0.01016 2.89458 R2 2.90284 -0.00143 -0.00048 -0.00689 -0.00737 2.89546 R3 2.96573 -0.00296 -0.00062 -0.00424 -0.00486 2.96087 R4 2.06728 -0.00023 0.00026 -0.00128 -0.00102 2.06626 R5 2.06464 0.00001 0.00005 0.00001 0.00006 2.06470 R6 2.06453 0.00041 0.00009 0.00247 0.00256 2.06709 R7 2.06201 -0.00012 0.00014 0.00080 0.00094 2.06294 R8 2.64385 0.00147 0.00031 0.00865 0.00897 2.65282 R9 2.64641 0.00042 0.00015 -0.00059 -0.00042 2.64598 R10 2.62420 0.00067 0.00014 -0.00335 -0.00321 2.62099 R11 2.04971 -0.00008 0.00008 -0.00073 -0.00065 2.04907 R12 2.62689 0.00106 0.00055 0.00561 0.00615 2.63304 R13 2.04767 0.00008 0.00002 0.00017 0.00019 2.04786 R14 2.62747 0.00045 0.00000 -0.00297 -0.00298 2.62449 R15 2.04735 0.00005 0.00002 -0.00007 -0.00005 2.04730 R16 2.62565 0.00088 0.00050 0.00480 0.00530 2.63095 R17 2.04760 0.00017 0.00007 0.00018 0.00025 2.04784 R18 2.04494 0.00003 0.00014 -0.00013 0.00001 2.04494 R19 2.25340 0.00061 0.00050 0.00339 0.00388 2.25728 R20 2.25122 0.00028 0.00042 0.00179 0.00221 2.25343 A1 1.99222 0.00365 -0.00055 0.02732 0.02614 2.01836 A2 2.06395 -0.00210 0.00032 -0.01182 -0.01125 2.05270 A3 1.90105 -0.00046 -0.00028 0.00738 0.00676 1.90781 A4 1.71007 -0.00244 0.00065 -0.04726 -0.04644 1.66364 A5 1.84850 -0.00029 0.00001 0.01138 0.01114 1.85964 A6 1.93173 0.00179 -0.00012 0.01229 0.01228 1.94402 A7 1.92368 0.00026 0.00019 -0.00228 -0.00209 1.92159 A8 1.94310 -0.00057 0.00023 0.00322 0.00343 1.94653 A9 1.94756 0.00176 -0.00053 0.01462 0.01407 1.96162 A10 1.88228 0.00013 -0.00016 -0.00041 -0.00057 1.88172 A11 1.87424 -0.00114 0.00029 -0.01084 -0.01053 1.86370 A12 1.89038 -0.00051 -0.00001 -0.00531 -0.00537 1.88501 A13 2.09367 -0.00099 0.00054 -0.00455 -0.00412 2.08955 A14 2.12965 0.00121 -0.00058 0.00609 0.00538 2.13503 A15 2.05970 -0.00023 0.00004 -0.00201 -0.00203 2.05767 A16 2.11545 -0.00008 -0.00015 -0.00007 -0.00019 2.11526 A17 2.08264 -0.00034 0.00021 -0.00463 -0.00442 2.07821 A18 2.08499 0.00042 -0.00007 0.00473 0.00465 2.08964 A19 2.09556 0.00014 0.00011 0.00128 0.00139 2.09695 A20 2.09077 -0.00013 -0.00015 -0.00014 -0.00030 2.09047 A21 2.09686 -0.00000 0.00004 -0.00113 -0.00109 2.09576 A22 2.08558 -0.00017 0.00001 -0.00057 -0.00058 2.08500 A23 2.09859 0.00017 0.00013 -0.00041 -0.00028 2.09831 A24 2.09901 0.00001 -0.00015 0.00101 0.00086 2.09987 A25 2.10055 0.00011 -0.00014 0.00033 0.00019 2.10074 A26 2.09425 0.00002 -0.00004 0.00190 0.00186 2.09611 A27 2.08838 -0.00013 0.00018 -0.00223 -0.00204 2.08634 A28 2.10911 0.00023 0.00011 0.00129 0.00142 2.11053 A29 2.09238 0.00017 -0.00030 0.00186 0.00154 2.09391 A30 2.08168 -0.00040 0.00019 -0.00321 -0.00304 2.07864 A31 2.09596 -0.00045 0.00030 -0.00276 -0.00246 2.09350 A32 2.10480 0.00020 -0.00033 0.00426 0.00393 2.10873 A33 2.08079 0.00022 -0.00000 -0.00156 -0.00156 2.07923 D1 3.10545 -0.00088 0.00172 0.07253 0.07410 -3.10364 D2 -1.08974 -0.00092 0.00180 0.07259 0.07423 -1.01551 D3 1.02466 -0.00075 0.00158 0.07821 0.07966 1.10433 D4 1.10820 0.00106 0.00105 0.12351 0.12463 1.23283 D5 -3.08699 0.00103 0.00113 0.12357 0.12476 -2.96224 D6 -0.97259 0.00120 0.00091 0.12919 0.13019 -0.84240 D7 -1.11622 0.00073 0.00121 0.10916 0.11045 -1.00577 D8 0.97178 0.00069 0.00129 0.10922 0.11057 1.08235 D9 3.08618 0.00086 0.00106 0.11485 0.11601 -3.08099 D10 2.51535 0.00124 -0.00414 0.02062 0.01670 2.53205 D11 -0.64642 0.00066 -0.00356 -0.00736 -0.01073 -0.65715 D12 -1.57005 -0.00106 -0.00361 -0.01097 -0.01467 -1.58472 D13 1.55136 -0.00165 -0.00303 -0.03895 -0.04210 1.50927 D14 0.42405 -0.00013 -0.00348 -0.01228 -0.01586 0.40819 D15 -2.73772 -0.00072 -0.00291 -0.04027 -0.04329 -2.78101 D16 0.64231 0.00076 0.00092 -0.05253 -0.05133 0.59097 D17 -2.56107 0.00011 0.00037 -0.05385 -0.05320 -2.61427 D18 -1.50402 -0.00093 0.00096 -0.04592 -0.04529 -1.54931 D19 1.57579 -0.00158 0.00042 -0.04724 -0.04716 1.52863 D20 2.85207 -0.00002 0.00068 -0.04058 -0.03984 2.81224 D21 -0.35130 -0.00067 0.00014 -0.04190 -0.04170 -0.39300 D22 -3.13080 -0.00055 0.00083 -0.03490 -0.03399 3.11840 D23 -0.00464 -0.00051 0.00069 -0.03240 -0.03165 -0.03628 D24 0.03018 -0.00001 0.00027 -0.00812 -0.00786 0.02232 D25 -3.12685 0.00004 0.00014 -0.00562 -0.00551 -3.13236 D26 3.13118 0.00054 -0.00069 0.03511 0.03447 -3.11753 D27 -0.00300 0.00056 -0.00070 0.04371 0.04306 0.04007 D28 -0.03021 -0.00004 -0.00013 0.00762 0.00749 -0.02272 D29 3.11879 -0.00003 -0.00013 0.01622 0.01609 3.13488 D30 -0.01198 0.00003 -0.00023 0.00203 0.00182 -0.01016 D31 3.12780 -0.00002 -0.00003 0.00115 0.00113 3.12892 D32 -3.13812 -0.00001 -0.00010 -0.00039 -0.00046 -3.13858 D33 0.00166 -0.00006 0.00010 -0.00127 -0.00115 0.00050 D34 -0.00692 -0.00000 0.00002 0.00470 0.00472 -0.00220 D35 3.13875 -0.00006 0.00018 -0.00119 -0.00102 3.13773 D36 3.13650 0.00004 -0.00018 0.00558 0.00542 -3.14127 D37 -0.00102 -0.00001 -0.00002 -0.00031 -0.00032 -0.00135 D38 0.00679 -0.00004 0.00013 -0.00516 -0.00504 0.00174 D39 -3.13329 -0.00004 0.00007 -0.00798 -0.00791 -3.14120 D40 -3.13888 0.00002 -0.00003 0.00073 0.00070 -3.13818 D41 0.00423 0.00002 -0.00008 -0.00209 -0.00217 0.00206 D42 0.01221 0.00007 -0.00008 -0.00105 -0.00112 0.01108 D43 -3.13676 0.00005 -0.00007 -0.00958 -0.00962 3.13681 D44 -3.13090 0.00007 -0.00002 0.00176 0.00173 -3.12917 D45 0.00332 0.00005 -0.00002 -0.00677 -0.00677 -0.00345 Item Value Threshold Converged? Maximum Force 0.003654 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.295288 0.001800 NO RMS Displacement 0.057070 0.001200 NO Predicted change in Energy=-6.532776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018274 -0.009625 0.016013 2 6 0 0.205623 0.435748 1.469555 3 1 0 1.268367 0.454435 1.722514 4 1 0 -0.195877 1.439423 1.636769 5 1 0 -0.275015 -0.242171 2.177468 6 6 0 -1.427857 -0.030767 -0.489889 7 6 0 -1.703293 0.305987 -1.824587 8 6 0 -2.997515 0.270654 -2.322010 9 6 0 -4.053289 -0.115322 -1.498742 10 6 0 -3.797812 -0.465989 -0.179431 11 6 0 -2.498372 -0.430837 0.319114 12 1 0 -2.323250 -0.703931 1.351476 13 1 0 -4.611146 -0.768123 0.469836 14 1 0 -5.065193 -0.139930 -1.884965 15 1 0 -3.185529 0.546592 -3.352968 16 1 0 -0.887136 0.610089 -2.470463 17 5 0 0.314405 -1.509283 -0.327888 18 1 0 0.081151 -2.362472 0.474915 19 1 0 0.711344 -1.821514 -1.408127 20 1 0 0.569013 0.666844 -0.643257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531745 0.000000 3 H 2.165694 1.092594 0.000000 4 H 2.184594 1.093859 1.766795 0.000000 5 H 2.193624 1.091663 1.753360 1.768157 0.000000 6 C 1.532213 2.593322 3.521331 2.863897 2.913509 7 C 2.539923 3.809484 4.629765 3.941822 4.284495 8 C 3.826210 4.966217 5.881301 4.988700 5.283966 9 C 4.345489 5.220422 6.246690 5.208483 5.273137 10 C 3.848243 4.422643 5.489148 4.461290 4.244428 11 C 2.569591 3.063671 4.116014 3.245855 2.903859 12 H 2.783569 2.776330 3.791991 3.033327 2.256269 13 H 4.713046 5.064584 6.134536 5.072435 4.689847 14 H 5.428842 6.274210 7.313081 6.213470 6.281689 15 H 4.682281 5.896518 6.753236 5.884950 6.299124 16 H 2.717789 4.092464 4.717148 4.246762 4.764904 17 B 1.566824 2.650620 2.995060 3.579823 2.868763 18 H 2.398006 2.972345 3.301658 3.985104 2.742484 19 H 2.406546 3.692160 3.910388 4.552818 4.040263 20 H 1.093417 2.156255 2.476104 2.525956 3.081426 6 7 8 9 10 6 C 0.000000 7 C 1.403811 0.000000 8 C 2.431326 1.386971 0.000000 9 C 2.813864 2.409597 1.393344 0.000000 10 C 2.429504 2.772993 2.402865 1.388819 0.000000 11 C 1.400195 2.402189 2.777907 2.412864 1.392237 12 H 2.155343 3.389934 3.859915 3.385741 2.138837 13 H 3.405598 3.856643 3.387811 2.147708 1.083672 14 H 3.897225 3.391881 2.152877 1.083385 2.149748 15 H 3.408808 2.142630 1.083682 2.151579 3.386967 16 H 2.150755 1.084319 2.142651 3.390426 3.857305 17 B 2.290793 3.099422 4.255997 4.731890 4.245095 18 H 2.940204 3.948749 4.922837 5.102803 4.367055 19 H 2.937025 3.245023 4.355225 5.061722 4.866172 20 H 2.120771 2.586335 3.961729 4.765429 4.535151 11 12 13 14 15 11 C 0.000000 12 H 1.082137 0.000000 13 H 2.144829 2.452729 0.000000 14 H 3.395755 4.279124 2.479087 0.000000 15 H 3.861571 4.943594 4.286570 2.481830 0.000000 16 H 3.385461 4.289090 4.940959 4.285031 2.462814 17 B 3.081132 3.228944 5.044476 5.765387 5.062338 18 H 3.226365 3.049633 4.955767 6.082235 5.812619 19 H 3.901234 4.251254 5.741540 6.035186 4.957414 20 H 3.397045 3.771361 5.489276 5.825546 4.631800 16 17 18 19 20 16 H 0.000000 17 B 3.244390 0.000000 18 H 4.295224 1.194500 0.000000 19 H 3.097805 1.192461 2.058063 0.000000 20 H 2.337150 2.213552 3.265742 2.607146 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 -1.749472 0.430556 -0.174815 2 6 0 -2.608138 -0.707753 -0.734447 3 1 0 -3.657753 -0.405923 -0.765577 4 1 0 -2.306602 -0.975437 -1.751279 5 1 0 -2.557202 -1.608190 -0.119347 6 6 0 -0.242087 0.160640 -0.123700 7 6 0 0.661146 1.210346 -0.353858 8 6 0 2.031463 1.006377 -0.288155 9 6 0 2.537183 -0.254261 0.022403 10 6 0 1.658409 -1.301396 0.267519 11 6 0 0.282989 -1.095861 0.201947 12 1 0 -0.382994 -1.927284 0.392268 13 1 0 2.040491 -2.285979 0.510326 14 1 0 3.607366 -0.415853 0.070548 15 1 0 2.708095 1.830480 -0.481521 16 1 0 0.275012 2.193510 -0.598878 17 5 0 -1.889194 0.763538 1.349829 18 1 0 -2.106101 -0.111192 2.133812 19 1 0 -1.717956 1.873355 1.751010 20 1 0 -1.885342 1.322937 -0.791869 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3578153 1.1764501 1.0266077 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 399.8677808926 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= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999850 -0.015405 -0.005935 0.005235 Ang= -1.98 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) = -336.404650957 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000510133 -0.000043614 -0.001609807 2 6 -0.000951341 -0.000296029 0.000297593 3 1 0.000064023 0.000139801 -0.000199009 4 1 0.000002185 -0.000045079 0.000040642 5 1 -0.000140003 -0.000327827 -0.000190899 6 6 0.000540453 0.000430167 -0.000531105 7 6 0.000784950 -0.000489935 0.000848990 8 6 -0.001116269 -0.000192225 0.000071602 9 6 0.000475875 0.000442878 -0.001015022 10 6 0.000832187 0.000038893 0.001024492 11 6 -0.000617145 -0.000315136 -0.000125218 12 1 0.000384476 -0.000264083 0.000236235 13 1 -0.000040596 -0.000028918 -0.000006025 14 1 -0.000020041 -0.000076588 -0.000013395 15 1 0.000002778 0.000041187 -0.000002999 16 1 0.000026282 -0.000046275 -0.000058795 17 5 0.000214659 0.000389457 0.000880487 18 1 -0.000287038 0.000566248 -0.000070346 19 1 -0.000840020 0.000195732 0.000002307 20 1 0.000174451 -0.000118653 0.000420274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609807 RMS 0.000485084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454580 RMS 0.000400695 Search for a local minimum. Step number 18 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 12 13 17 18 DE= -6.77D-04 DEPred=-6.53D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 4.2212D-01 1.0854D+00 Trust test= 1.04D+00 RLast= 3.62D-01 DXMaxT set to 4.22D-01 ITU= 1 0 0 -1 -1 0 -1 0 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00035 0.00175 0.00587 0.01300 0.01754 Eigenvalues --- 0.01763 0.01765 0.01768 0.01771 0.01772 Eigenvalues --- 0.01789 0.01809 0.03209 0.03650 0.03797 Eigenvalues --- 0.05280 0.05482 0.07010 0.10624 0.12266 Eigenvalues --- 0.14823 0.15638 0.15997 0.16001 0.16011 Eigenvalues --- 0.16024 0.16077 0.16116 0.16419 0.16970 Eigenvalues --- 0.22006 0.22051 0.23374 0.25740 0.26588 Eigenvalues --- 0.28430 0.28613 0.31592 0.33053 0.34439 Eigenvalues --- 0.34750 0.34802 0.34813 0.34817 0.34823 Eigenvalues --- 0.34850 0.34937 0.35993 0.38228 0.38888 Eigenvalues --- 0.40356 0.41775 0.42296 0.51168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-3.59146304D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.09036 -1.09036 Iteration 1 RMS(Cart)= 0.11739775 RMS(Int)= 0.00495898 Iteration 2 RMS(Cart)= 0.00654000 RMS(Int)= 0.00016003 Iteration 3 RMS(Cart)= 0.00002107 RMS(Int)= 0.00015925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89458 -0.00033 -0.01108 0.02623 0.01515 2.90973 R2 2.89546 -0.00132 -0.00804 0.01894 0.01090 2.90637 R3 2.96087 -0.00145 -0.00530 0.01421 0.00891 2.96978 R4 2.06626 -0.00024 -0.00111 -0.00308 -0.00419 2.06207 R5 2.06470 0.00002 0.00006 -0.00024 -0.00017 2.06453 R6 2.06709 -0.00004 0.00279 -0.00571 -0.00292 2.06417 R7 2.06294 0.00014 0.00102 -0.00138 -0.00036 2.06258 R8 2.65282 -0.00076 0.00978 -0.02194 -0.01215 2.64067 R9 2.64598 -0.00009 -0.00046 0.00488 0.00444 2.65043 R10 2.62099 0.00063 -0.00350 0.00572 0.00222 2.62322 R11 2.04907 0.00004 -0.00071 -0.00118 -0.00189 2.04717 R12 2.63304 -0.00057 0.00670 -0.01799 -0.01130 2.62174 R13 2.04786 0.00001 0.00021 -0.00101 -0.00081 2.04706 R14 2.62449 0.00081 -0.00325 0.00441 0.00114 2.62563 R15 2.04730 0.00003 -0.00005 -0.00060 -0.00066 2.04664 R16 2.63095 -0.00078 0.00578 -0.01562 -0.00984 2.62111 R17 2.04784 0.00004 0.00027 -0.00118 -0.00091 2.04694 R18 2.04494 0.00035 0.00001 -0.00251 -0.00251 2.04244 R19 2.25728 -0.00040 0.00423 -0.01141 -0.00718 2.25010 R20 2.25343 -0.00033 0.00241 -0.01001 -0.00760 2.24582 A1 2.01836 -0.00052 0.02850 -0.07025 -0.04227 1.97609 A2 2.05270 -0.00013 -0.01227 0.03221 0.01968 2.07237 A3 1.90781 0.00016 0.00737 0.00389 0.01034 1.91815 A4 1.66364 -0.00039 -0.05063 0.04348 -0.00671 1.65693 A5 1.85964 0.00052 0.01215 -0.01034 0.00155 1.86120 A6 1.94402 0.00036 0.01339 -0.00101 0.01212 1.95613 A7 1.92159 -0.00015 -0.00228 -0.00389 -0.00620 1.91539 A8 1.94653 0.00019 0.00374 -0.00104 0.00267 1.94920 A9 1.96162 -0.00051 0.01534 -0.03362 -0.01836 1.94326 A10 1.88172 -0.00000 -0.00062 0.00704 0.00643 1.88815 A11 1.86370 0.00032 -0.01149 0.01933 0.00776 1.87147 A12 1.88501 0.00018 -0.00586 0.01479 0.00888 1.89388 A13 2.08955 0.00084 -0.00450 0.01259 0.00793 2.09748 A14 2.13503 -0.00133 0.00587 -0.01369 -0.00799 2.12704 A15 2.05767 0.00048 -0.00221 0.00282 0.00052 2.05819 A16 2.11526 -0.00023 -0.00021 0.00041 0.00022 2.11548 A17 2.07821 0.00014 -0.00482 0.00381 -0.00104 2.07717 A18 2.08964 0.00009 0.00507 -0.00416 0.00088 2.09052 A19 2.09695 -0.00013 0.00151 -0.00197 -0.00046 2.09649 A20 2.09047 0.00006 -0.00032 0.00167 0.00135 2.09182 A21 2.09576 0.00008 -0.00119 0.00029 -0.00091 2.09486 A22 2.08500 0.00008 -0.00063 0.00185 0.00120 2.08621 A23 2.09831 -0.00002 -0.00030 -0.00073 -0.00104 2.09727 A24 2.09987 -0.00006 0.00094 -0.00111 -0.00017 2.09971 A25 2.10074 -0.00010 0.00020 -0.00045 -0.00026 2.10048 A26 2.09611 0.00002 0.00203 -0.00397 -0.00197 2.09414 A27 2.08634 0.00008 -0.00223 0.00444 0.00219 2.08853 A28 2.11053 -0.00011 0.00155 -0.00284 -0.00126 2.10927 A29 2.09391 -0.00025 0.00168 -0.00253 -0.00089 2.09303 A30 2.07864 0.00036 -0.00332 0.00544 0.00209 2.08073 A31 2.09350 -0.00052 -0.00268 -0.00743 -0.01012 2.08338 A32 2.10873 0.00001 0.00428 0.00451 0.00878 2.11751 A33 2.07923 0.00048 -0.00170 0.00261 0.00090 2.08014 D1 -3.10364 -0.00044 0.08080 0.04801 0.12859 -2.97504 D2 -1.01551 -0.00042 0.08094 0.05358 0.13426 -0.88125 D3 1.10433 -0.00041 0.08686 0.04798 0.13459 1.23891 D4 1.23283 0.00056 0.13589 0.01928 0.15544 1.38827 D5 -2.96224 0.00058 0.13603 0.02486 0.16111 -2.80112 D6 -0.84240 0.00058 0.14195 0.01925 0.16144 -0.68096 D7 -1.00577 0.00001 0.12042 -0.01062 0.10982 -0.89595 D8 1.08235 0.00003 0.12056 -0.00505 0.11549 1.19785 D9 -3.08099 0.00004 0.12649 -0.01066 0.11582 -2.96517 D10 2.53205 0.00034 0.01821 -0.18288 -0.16455 2.36750 D11 -0.65715 0.00019 -0.01170 -0.13944 -0.15104 -0.80819 D12 -1.58472 -0.00029 -0.01600 -0.14727 -0.16314 -1.74786 D13 1.50927 -0.00043 -0.04590 -0.10382 -0.14963 1.35964 D14 0.40819 0.00007 -0.01729 -0.13479 -0.15229 0.25590 D15 -2.78101 -0.00007 -0.04720 -0.09135 -0.13878 -2.91979 D16 0.59097 -0.00031 -0.05597 -0.11915 -0.17496 0.41602 D17 -2.61427 -0.00097 -0.05800 -0.12473 -0.18256 -2.79683 D18 -1.54931 0.00064 -0.04939 -0.07786 -0.12756 -1.67688 D19 1.52863 -0.00003 -0.05142 -0.08344 -0.13517 1.39346 D20 2.81224 0.00015 -0.04344 -0.08585 -0.12914 2.68310 D21 -0.39300 -0.00051 -0.04547 -0.09142 -0.13675 -0.52975 D22 3.11840 -0.00003 -0.03706 0.04710 0.01019 3.12858 D23 -0.03628 -0.00006 -0.03451 0.05178 0.01739 -0.01889 D24 0.02232 0.00015 -0.00857 0.00603 -0.00256 0.01976 D25 -3.13236 0.00013 -0.00601 0.01071 0.00465 -3.12771 D26 -3.11753 -0.00004 0.03758 -0.05399 -0.01629 -3.13382 D27 0.04007 -0.00007 0.04696 -0.05969 -0.01264 0.02742 D28 -0.02272 -0.00017 0.00817 -0.01103 -0.00287 -0.02559 D29 3.13488 -0.00020 0.01754 -0.01674 0.00077 3.13566 D30 -0.01016 -0.00005 0.00199 0.00128 0.00330 -0.00686 D31 3.12892 -0.00005 0.00123 -0.00146 -0.00023 3.12869 D32 -3.13858 -0.00002 -0.00050 -0.00349 -0.00394 3.14066 D33 0.00050 -0.00002 -0.00126 -0.00624 -0.00748 -0.00698 D34 -0.00220 -0.00004 0.00515 -0.00377 0.00136 -0.00084 D35 3.13773 0.00004 -0.00111 0.00457 0.00344 3.14117 D36 -3.14127 -0.00004 0.00591 -0.00102 0.00490 -3.13637 D37 -0.00135 0.00004 -0.00035 0.00732 0.00698 0.00563 D38 0.00174 0.00002 -0.00550 -0.00125 -0.00677 -0.00503 D39 -3.14120 0.00009 -0.00862 0.01250 0.00386 -3.13733 D40 -3.13818 -0.00006 0.00076 -0.00960 -0.00885 3.13615 D41 0.00206 0.00001 -0.00236 0.00415 0.00178 0.00385 D42 0.01108 0.00008 -0.00122 0.00875 0.00754 0.01863 D43 3.13681 0.00011 -0.01049 0.01434 0.00390 3.14071 D44 -3.12917 0.00001 0.00189 -0.00491 -0.00305 -3.13222 D45 -0.00345 0.00004 -0.00739 0.00068 -0.00670 -0.01015 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.366827 0.001800 NO RMS Displacement 0.117337 0.001200 NO Predicted change in Energy=-2.511808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046716 -0.053184 -0.004525 2 6 0 0.188721 0.502882 1.424282 3 1 0 1.245904 0.638421 1.664183 4 1 0 -0.311987 1.467510 1.533513 5 1 0 -0.224237 -0.187419 2.162023 6 6 0 -1.405004 -0.056743 -0.512354 7 6 0 -1.697285 0.379938 -1.807174 8 6 0 -2.997712 0.371419 -2.292735 9 6 0 -4.036384 -0.083411 -1.493319 10 6 0 -3.764722 -0.530218 -0.206053 11 6 0 -2.464395 -0.528217 0.276655 12 1 0 -2.273975 -0.878993 1.281070 13 1 0 -4.569518 -0.890601 0.423019 14 1 0 -5.051308 -0.090004 -1.871281 15 1 0 -3.201061 0.726115 -3.295871 16 1 0 -0.890332 0.735455 -2.436467 17 5 0 0.277476 -1.589136 -0.243982 18 1 0 0.132058 -2.349511 0.660703 19 1 0 0.524125 -2.015631 -1.325487 20 1 0 0.619813 0.561134 -0.700865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539762 0.000000 3 H 2.168169 1.092502 0.000000 4 H 2.192428 1.092313 1.769602 0.000000 5 H 2.187548 1.091472 1.758173 1.772432 0.000000 6 C 1.537983 2.569766 3.499697 2.775537 2.926360 7 C 2.545324 3.743587 4.558453 3.776513 4.271568 8 C 3.832066 4.897637 5.808336 4.801532 5.277247 9 C 4.346162 5.167944 6.196243 5.043630 5.282501 10 C 3.846457 4.399431 5.474475 4.351825 4.273210 11 C 2.571069 3.069078 4.129480 3.193036 2.947722 12 H 2.778547 2.827536 3.852126 3.069072 2.335762 13 H 4.711017 5.058178 6.139832 4.992039 4.732871 14 H 5.429178 6.218533 7.258443 6.039837 6.291077 15 H 4.689170 5.815523 6.662231 5.676211 6.283680 16 H 2.722931 4.015449 4.624743 4.078128 4.737245 17 B 1.571540 2.677223 3.088844 3.584695 2.829380 18 H 2.392265 2.953373 3.342958 3.940638 2.656229 19 H 2.413309 3.743880 4.062399 4.583147 4.008133 20 H 1.091199 2.169213 2.447737 2.584999 3.077155 6 7 8 9 10 6 C 0.000000 7 C 1.397382 0.000000 8 C 2.426891 1.388147 0.000000 9 C 2.808410 2.405116 1.387363 0.000000 10 C 2.426163 2.768803 2.399062 1.389422 0.000000 11 C 1.402545 2.399072 2.774083 2.408695 1.387033 12 H 2.155824 3.384483 3.854790 3.381755 2.134362 13 H 3.403586 3.851981 3.382099 2.146658 1.083192 14 H 3.891442 3.387392 2.146577 1.083037 2.149902 15 H 3.403918 2.144155 1.083255 2.145295 3.382760 16 H 2.143520 1.083317 2.143416 3.384924 3.852116 17 B 2.291503 3.196951 4.332207 4.736817 4.178768 18 H 2.999234 4.109356 5.091338 5.210656 4.387025 19 H 2.867048 3.302338 4.363131 4.955793 4.674804 20 H 2.125368 2.574042 3.956833 4.766927 4.545331 11 12 13 14 15 11 C 0.000000 12 H 1.080811 0.000000 13 H 2.141095 2.450694 0.000000 14 H 3.390837 4.274739 2.477275 0.000000 15 H 3.857327 4.938041 4.279789 2.473645 0.000000 16 H 3.381653 4.282638 4.935295 4.279549 2.465387 17 B 2.985711 3.056140 4.942286 5.769873 5.174421 18 H 3.194711 2.887261 4.928461 6.195449 6.018607 19 H 3.702771 3.989417 5.501652 5.923798 5.027584 20 H 3.413879 3.791575 5.504526 5.827132 4.621726 16 17 18 19 20 16 H 0.000000 17 B 3.402129 0.000000 18 H 4.489405 1.190703 0.000000 19 H 3.286859 1.188438 2.051863 0.000000 20 H 2.307214 2.224768 3.250173 2.653116 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 -1.758026 0.470875 -0.099814 2 6 0 -2.555803 -0.574782 -0.900451 3 1 0 -3.587878 -0.237733 -1.022025 4 1 0 -2.129827 -0.733521 -1.893675 5 1 0 -2.588068 -1.533602 -0.379937 6 6 0 -0.245305 0.194020 -0.079329 7 6 0 0.662379 1.236235 -0.285664 8 6 0 2.032210 1.013381 -0.256454 9 6 0 2.525327 -0.259995 -0.011253 10 6 0 1.638843 -1.307722 0.205326 11 6 0 0.270203 -1.083694 0.183032 12 1 0 -0.402820 -1.912128 0.352997 13 1 0 2.015843 -2.304088 0.401362 14 1 0 3.593932 -0.434762 0.011307 15 1 0 2.716045 1.835137 -0.431180 16 1 0 0.283391 2.232940 -0.476770 17 5 0 -1.910819 0.502763 1.463955 18 1 0 -2.260932 -0.480702 2.036659 19 1 0 -1.615657 1.466210 2.094063 20 1 0 -1.888906 1.458526 -0.544933 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3336213 1.1703404 1.0477690 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 400.3484200380 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-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998628 -0.052208 0.003920 0.000675 Ang= -6.00 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) = -336.404003439 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.005470686 -0.001142309 0.000526407 2 6 0.002498291 -0.004311825 -0.003407533 3 1 -0.000024430 0.000027324 0.000907124 4 1 0.000202897 0.000381759 -0.000131299 5 1 -0.000197932 0.000804093 0.000785583 6 6 0.002250966 -0.000806554 0.001952032 7 6 -0.000041123 -0.000419768 -0.002602016 8 6 0.002360089 0.001422319 -0.001883718 9 6 -0.002928370 -0.000743810 0.001411364 10 6 -0.002837812 -0.001197798 -0.000856898 11 6 0.003527353 0.000994911 0.000548126 12 1 0.000564705 -0.000356248 0.001335286 13 1 -0.000261409 -0.000070398 0.000316840 14 1 -0.000410185 0.000049724 0.000151260 15 1 0.000217623 0.000113643 -0.000407826 16 1 0.000312508 0.000392044 -0.000657207 17 5 0.000627544 0.005001006 0.003213806 18 1 -0.001438958 -0.001501840 0.000659471 19 1 0.000768111 0.000770833 -0.001327860 20 1 0.000280817 0.000592892 -0.000532941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005470686 RMS 0.001735128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004567442 RMS 0.001129786 Search for a local minimum. Step number 19 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 12 13 17 19 18 DE= 6.48D-04 DEPred=-2.51D-04 R=-2.58D+00 Trust test=-2.58D+00 RLast= 6.70D-01 DXMaxT set to 2.11D-01 ITU= -1 1 0 0 -1 -1 0 -1 0 1 -1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00260 0.00653 0.01097 0.01744 Eigenvalues --- 0.01763 0.01765 0.01768 0.01770 0.01774 Eigenvalues --- 0.01797 0.01806 0.02720 0.03575 0.03936 Eigenvalues --- 0.05358 0.05580 0.07227 0.10994 0.13391 Eigenvalues --- 0.15295 0.15698 0.15958 0.16001 0.16006 Eigenvalues --- 0.16033 0.16056 0.16139 0.16645 0.17413 Eigenvalues --- 0.22004 0.22053 0.23371 0.25435 0.26270 Eigenvalues --- 0.28548 0.28822 0.31607 0.32250 0.34517 Eigenvalues --- 0.34759 0.34802 0.34813 0.34817 0.34824 Eigenvalues --- 0.34851 0.34946 0.35671 0.38223 0.38802 Eigenvalues --- 0.40129 0.41771 0.42186 0.52255 RFO step: Lambda=-2.53862945D-04 EMin= 1.57262875D-03 Quartic linear search produced a step of -0.79998. Iteration 1 RMS(Cart)= 0.11993272 RMS(Int)= 0.00416750 Iteration 2 RMS(Cart)= 0.00651787 RMS(Int)= 0.00019386 Iteration 3 RMS(Cart)= 0.00001787 RMS(Int)= 0.00019347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90973 -0.00260 -0.01212 -0.00575 -0.01786 2.89186 R2 2.90637 -0.00237 -0.00872 -0.00705 -0.01577 2.89060 R3 2.96978 -0.00457 -0.00713 -0.01106 -0.01819 2.95159 R4 2.06207 0.00082 0.00335 -0.00166 0.00169 2.06376 R5 2.06453 0.00018 0.00014 0.00041 0.00054 2.06507 R6 2.06417 0.00023 0.00234 0.00060 0.00293 2.06711 R7 2.06258 0.00010 0.00029 0.00016 0.00045 2.06303 R8 2.64067 0.00305 0.00972 0.00107 0.01082 2.65149 R9 2.65043 -0.00042 -0.00355 -0.00178 -0.00530 2.64513 R10 2.62322 0.00061 -0.00178 -0.00006 -0.00184 2.62138 R11 2.04717 0.00074 0.00151 0.00017 0.00169 2.04886 R12 2.62174 0.00428 0.00904 -0.00003 0.00898 2.63072 R13 2.04706 0.00037 0.00064 0.00024 0.00088 2.04794 R14 2.62563 0.00100 -0.00091 0.00180 0.00085 2.62648 R15 2.04664 0.00033 0.00053 0.00024 0.00077 2.04741 R16 2.62111 0.00345 0.00787 -0.00137 0.00650 2.62761 R17 2.04694 0.00040 0.00073 0.00011 0.00083 2.04777 R18 2.04244 0.00146 0.00200 0.00156 0.00357 2.04600 R19 2.25010 0.00164 0.00574 -0.00014 0.00560 2.25570 R20 2.24582 0.00109 0.00608 0.00006 0.00614 2.25196 A1 1.97609 0.00245 0.03382 0.00716 0.04022 2.01631 A2 2.07237 -0.00170 -0.01574 -0.00889 -0.02374 2.04864 A3 1.91815 -0.00020 -0.00827 0.01024 0.00166 1.91981 A4 1.65693 -0.00077 0.00536 -0.04042 -0.03475 1.62218 A5 1.86120 -0.00032 -0.00124 0.01607 0.01431 1.87550 A6 1.95613 0.00073 -0.00969 0.01305 0.00369 1.95983 A7 1.91539 0.00103 0.00496 -0.00013 0.00484 1.92022 A8 1.94920 -0.00061 -0.00214 0.00274 0.00058 1.94978 A9 1.94326 0.00138 0.01469 0.00424 0.01891 1.96217 A10 1.88815 -0.00041 -0.00515 -0.00271 -0.00786 1.88029 A11 1.87147 -0.00093 -0.00621 -0.00336 -0.00956 1.86190 A12 1.89388 -0.00053 -0.00710 -0.00122 -0.00837 1.88552 A13 2.09748 0.00151 -0.00634 0.00271 -0.00400 2.09347 A14 2.12704 -0.00227 0.00639 -0.00487 0.00114 2.12818 A15 2.05819 0.00075 -0.00042 0.00105 0.00040 2.05859 A16 2.11548 -0.00046 -0.00018 -0.00061 -0.00074 2.11474 A17 2.07717 0.00059 0.00083 -0.00086 -0.00006 2.07711 A18 2.09052 -0.00013 -0.00070 0.00144 0.00070 2.09122 A19 2.09649 0.00003 0.00036 -0.00077 -0.00042 2.09608 A20 2.09182 -0.00031 -0.00108 0.00077 -0.00030 2.09152 A21 2.09486 0.00028 0.00072 -0.00000 0.00073 2.09559 A22 2.08621 -0.00017 -0.00096 0.00053 -0.00049 2.08572 A23 2.09727 0.00034 0.00083 -0.00093 -0.00009 2.09719 A24 2.09971 -0.00016 0.00013 0.00040 0.00055 2.10026 A25 2.10048 -0.00026 0.00021 -0.00030 -0.00009 2.10039 A26 2.09414 0.00021 0.00158 0.00132 0.00292 2.09705 A27 2.08853 0.00006 -0.00175 -0.00106 -0.00280 2.08573 A28 2.10927 0.00011 0.00101 -0.00030 0.00076 2.11003 A29 2.09303 -0.00038 0.00071 -0.00129 -0.00061 2.09241 A30 2.08073 0.00028 -0.00167 0.00163 -0.00007 2.08065 A31 2.08338 0.00148 0.00810 -0.00291 0.00514 2.08852 A32 2.11751 -0.00208 -0.00702 -0.00237 -0.00943 2.10807 A33 2.08014 0.00057 -0.00072 0.00379 0.00302 2.08316 D1 -2.97504 -0.00051 -0.10287 -0.01107 -0.11409 -3.08913 D2 -0.88125 -0.00073 -0.10741 -0.01279 -0.12035 -1.00161 D3 1.23891 -0.00087 -0.10767 -0.00945 -0.11725 1.12166 D4 1.38827 -0.00019 -0.12435 0.04265 -0.08166 1.30661 D5 -2.80112 -0.00042 -0.12889 0.04093 -0.08793 -2.88905 D6 -0.68096 -0.00055 -0.12915 0.04427 -0.08483 -0.76579 D7 -0.89595 0.00055 -0.08786 0.02110 -0.06665 -0.96259 D8 1.19785 0.00033 -0.09239 0.01938 -0.07291 1.12493 D9 -2.96517 0.00019 -0.09265 0.02271 -0.06982 -3.03499 D10 2.36750 0.00125 0.13164 0.07624 0.20835 2.57585 D11 -0.80819 0.00099 0.12083 0.03699 0.15833 -0.64986 D12 -1.74786 -0.00019 0.13051 0.04545 0.17563 -1.57223 D13 1.35964 -0.00046 0.11970 0.00620 0.12561 1.48525 D14 0.25590 0.00023 0.12183 0.04823 0.16985 0.42575 D15 -2.91979 -0.00003 0.11102 0.00898 0.11983 -2.79996 D16 0.41602 0.00190 0.13996 -0.01509 0.12525 0.54127 D17 -2.79683 0.00136 0.14605 -0.03951 0.10692 -2.68991 D18 -1.67688 0.00016 0.10205 0.00749 0.10920 -1.56767 D19 1.39346 -0.00038 0.10813 -0.01693 0.09087 1.48433 D20 2.68310 0.00069 0.10331 0.00533 0.10858 2.79168 D21 -0.52975 0.00015 0.10940 -0.01909 0.09025 -0.43950 D22 3.12858 -0.00007 -0.00815 -0.01787 -0.02600 3.10258 D23 -0.01889 -0.00025 -0.01392 -0.02208 -0.03598 -0.05487 D24 0.01976 0.00025 0.00205 0.01997 0.02203 0.04179 D25 -3.12771 0.00006 -0.00372 0.01576 0.01205 -3.11566 D26 -3.13382 0.00027 0.01303 0.01805 0.03112 -3.10270 D27 0.02742 0.00014 0.01012 0.01598 0.02614 0.05356 D28 -0.02559 0.00002 0.00230 -0.02031 -0.01802 -0.04361 D29 3.13566 -0.00010 -0.00062 -0.02238 -0.02301 3.11265 D30 -0.00686 -0.00025 -0.00264 -0.00747 -0.01010 -0.01695 D31 3.12869 -0.00013 0.00019 -0.00650 -0.00631 3.12238 D32 3.14066 -0.00006 0.00316 -0.00321 -0.00004 3.14062 D33 -0.00698 0.00005 0.00598 -0.00225 0.00375 -0.00323 D34 -0.00084 -0.00001 -0.00109 -0.00522 -0.00630 -0.00714 D35 3.14117 0.00003 -0.00275 0.00301 0.00027 3.14144 D36 -3.13637 -0.00012 -0.00392 -0.00619 -0.01009 3.13672 D37 0.00563 -0.00009 -0.00558 0.00204 -0.00352 0.00211 D38 -0.00503 0.00029 0.00542 0.00483 0.01026 0.00523 D39 -3.13733 -0.00000 -0.00309 0.00912 0.00605 -3.13128 D40 3.13615 0.00025 0.00708 -0.00342 0.00367 3.13983 D41 0.00385 -0.00004 -0.00143 0.00088 -0.00054 0.00331 D42 0.01863 -0.00029 -0.00604 0.00822 0.00220 0.02082 D43 3.14071 -0.00018 -0.00312 0.01024 0.00714 -3.13534 D44 -3.13222 -0.00001 0.00244 0.00395 0.00641 -3.12582 D45 -0.01015 0.00011 0.00536 0.00598 0.01135 0.00120 Item Value Threshold Converged? Maximum Force 0.004567 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.393530 0.001800 NO RMS Displacement 0.121614 0.001200 NO Predicted change in Energy=-1.882921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028956 0.016463 0.016694 2 6 0 0.209630 0.431304 1.478579 3 1 0 1.272764 0.465563 1.729103 4 1 0 -0.210566 1.422367 1.672924 5 1 0 -0.253078 -0.273811 2.171792 6 6 0 -1.414362 -0.002546 -0.489531 7 6 0 -1.690881 0.309281 -1.829312 8 6 0 -2.984707 0.255304 -2.326658 9 6 0 -4.034994 -0.132546 -1.499340 10 6 0 -3.775084 -0.472395 -0.176956 11 6 0 -2.477399 -0.420077 0.319727 12 1 0 -2.294891 -0.694371 1.351081 13 1 0 -4.583323 -0.784986 0.473656 14 1 0 -5.045948 -0.174927 -1.886673 15 1 0 -3.176320 0.517868 -3.360485 16 1 0 -0.876146 0.611084 -2.477873 17 5 0 0.257701 -1.487668 -0.336633 18 1 0 0.013097 -2.328788 0.474245 19 1 0 0.586776 -1.812989 -1.434812 20 1 0 0.595669 0.685677 -0.634193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530308 0.000000 3 H 2.163584 1.092790 0.000000 4 H 2.185643 1.093865 1.766040 0.000000 5 H 2.192772 1.091709 1.752381 1.768529 0.000000 6 C 1.529638 2.588249 3.515979 2.855821 2.916301 7 C 2.539945 3.816933 4.633566 3.961812 4.291400 8 C 3.824984 4.971377 5.883831 5.005452 5.289405 9 C 4.340075 5.215626 6.241224 5.206463 5.272576 10 C 3.840208 4.408561 5.476641 4.440491 4.237992 11 C 2.562071 3.047607 4.102977 3.219359 2.898128 12 H 2.772388 2.748822 3.770479 2.988072 2.240411 13 H 4.703642 5.045952 6.118315 5.042981 4.679315 14 H 5.423475 6.270051 7.308227 6.213131 6.281124 15 H 4.683005 5.906664 6.760251 5.911770 6.306995 16 H 2.719493 4.106670 4.726271 4.281389 4.773954 17 B 1.561914 2.641924 3.018730 3.567338 2.833116 18 H 2.389520 2.943708 3.312072 3.944365 2.678702 19 H 2.401027 3.696882 3.958881 4.556458 4.010240 20 H 1.092092 2.162762 2.468213 2.552552 3.084565 6 7 8 9 10 6 C 0.000000 7 C 1.403108 0.000000 8 C 2.430535 1.387174 0.000000 9 C 2.811463 2.408103 1.392115 0.000000 10 C 2.427234 2.772219 2.403218 1.389874 0.000000 11 C 1.399742 2.401862 2.777922 2.412007 1.390474 12 H 2.154485 3.389254 3.860503 3.386518 2.138958 13 H 3.403271 3.855814 3.388146 2.149198 1.083633 14 H 3.894886 3.390313 2.151139 1.083444 2.150980 15 H 3.408475 2.143484 1.083723 2.150400 3.387328 16 H 2.149353 1.084209 2.143706 3.389518 3.856421 17 B 2.241599 3.042054 4.184657 4.649245 4.161686 18 H 2.894462 3.894783 4.848651 5.010545 4.268556 19 H 2.859339 3.138055 4.222407 4.918213 4.733415 20 H 2.129508 2.607354 3.983560 4.781319 4.544632 11 12 13 14 15 11 C 0.000000 12 H 1.082699 0.000000 13 H 2.142842 2.452551 0.000000 14 H 3.394958 4.280325 2.481400 0.000000 15 H 3.861630 4.944218 4.286925 2.479435 0.000000 16 H 3.384356 4.286949 4.940010 4.284225 2.465460 17 B 3.008543 3.161238 4.958412 5.679314 4.995833 18 H 3.141596 2.960907 4.848753 5.983894 5.742908 19 H 3.795758 4.161312 5.606155 5.883452 4.827215 20 H 3.402411 3.768446 5.496557 5.842704 4.657116 16 17 18 19 20 16 H 0.000000 17 B 3.205507 0.000000 18 H 4.260118 1.193666 0.000000 19 H 3.017325 1.191688 2.059043 0.000000 20 H 2.360287 2.219503 3.264204 2.623814 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 -1.751292 0.453185 -0.174770 2 6 0 -2.626050 -0.683840 -0.707514 3 1 0 -3.671641 -0.367798 -0.739875 4 1 0 -2.335316 -0.977686 -1.720267 5 1 0 -2.586569 -1.571739 -0.073554 6 6 0 -0.248443 0.169807 -0.144216 7 6 0 0.665633 1.214676 -0.347748 8 6 0 2.033643 0.995142 -0.279885 9 6 0 2.523178 -0.274484 0.014036 10 6 0 1.631505 -1.314957 0.246594 11 6 0 0.260441 -1.093069 0.180524 12 1 0 -0.417696 -1.915391 0.370669 13 1 0 2.000943 -2.305219 0.485672 14 1 0 3.591457 -0.447141 0.067159 15 1 0 2.720630 1.814080 -0.458333 16 1 0 0.289290 2.205496 -0.576113 17 5 0 -1.808917 0.745875 1.358392 18 1 0 -2.020286 -0.146387 2.122611 19 1 0 -1.555061 1.830322 1.782247 20 1 0 -1.902854 1.353331 -0.774298 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3786512 1.1908926 1.0366010 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 401.0138769750 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 -0.005082 -0.004226 0.004754 Ang= -0.93 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998850 0.047048 -0.008419 0.003701 Ang= 5.50 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) = -336.404731931 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 0.000509845 -0.000336091 0.000805644 2 6 0.000123261 0.001025010 0.000555940 3 1 -0.000013843 0.000059953 -0.000219222 4 1 0.000031617 0.000094247 0.000089632 5 1 -0.000221780 -0.000192840 -0.000418508 6 6 0.000991670 -0.001554308 -0.001251112 7 6 0.000344585 0.000936574 0.000267547 8 6 -0.000134362 0.000311646 -0.000244778 9 6 -0.000230294 -0.000238966 0.000046038 10 6 -0.000484447 -0.000238051 0.000075083 11 6 -0.000778278 0.000336136 0.001178445 12 1 0.000030876 0.000249164 -0.000156968 13 1 -0.000176093 0.000018152 -0.000134946 14 1 -0.000067374 0.000056254 0.000181277 15 1 0.000124309 -0.000081234 -0.000000979 16 1 -0.000030930 0.000037499 -0.000156884 17 5 -0.000207061 -0.001080361 -0.000797584 18 1 0.000105009 0.000151653 0.000045643 19 1 0.000309077 0.000032690 0.000169419 20 1 -0.000225787 0.000412875 -0.000033686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554308 RMS 0.000481473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389221 RMS 0.000284737 Search for a local minimum. Step number 20 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 13 17 19 18 20 DE= -8.10D-05 DEPred=-1.88D-04 R= 4.30D-01 Trust test= 4.30D-01 RLast= 2.13D-01 DXMaxT set to 2.11D-01 ITU= 0 -1 1 0 0 -1 -1 0 -1 0 1 -1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00263 0.00695 0.01622 0.01727 Eigenvalues --- 0.01765 0.01766 0.01767 0.01771 0.01782 Eigenvalues --- 0.01788 0.01873 0.02727 0.03720 0.03903 Eigenvalues --- 0.05260 0.05512 0.07191 0.11136 0.12869 Eigenvalues --- 0.15319 0.15626 0.15935 0.16001 0.16004 Eigenvalues --- 0.16030 0.16053 0.16114 0.16557 0.17484 Eigenvalues --- 0.21995 0.22071 0.23301 0.24882 0.26754 Eigenvalues --- 0.28588 0.28787 0.31609 0.31806 0.34536 Eigenvalues --- 0.34762 0.34807 0.34813 0.34822 0.34826 Eigenvalues --- 0.34848 0.34946 0.35473 0.38235 0.38768 Eigenvalues --- 0.40111 0.41800 0.42485 0.52658 RFO step: Lambda=-4.15602327D-05 EMin= 1.65279179D-03 Quartic linear search produced a step of -0.34120. Iteration 1 RMS(Cart)= 0.01909121 RMS(Int)= 0.00009973 Iteration 2 RMS(Cart)= 0.00018927 RMS(Int)= 0.00002662 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89186 0.00027 0.00093 0.00106 0.00198 2.89385 R2 2.89060 0.00046 0.00166 0.00049 0.00215 2.89274 R3 2.95159 0.00102 0.00317 -0.00024 0.00293 2.95452 R4 2.06376 0.00016 0.00085 0.00000 0.00085 2.06461 R5 2.06507 -0.00006 -0.00013 -0.00004 -0.00017 2.06491 R6 2.06711 0.00009 -0.00000 -0.00010 -0.00010 2.06701 R7 2.06303 -0.00005 -0.00003 -0.00014 -0.00017 2.06286 R8 2.65149 0.00013 0.00045 -0.00083 -0.00037 2.65112 R9 2.64513 0.00139 0.00029 0.00190 0.00220 2.64732 R10 2.62138 0.00041 -0.00013 0.00112 0.00099 2.62237 R11 2.04886 0.00008 0.00007 0.00016 0.00023 2.04909 R12 2.63072 0.00054 0.00079 0.00001 0.00080 2.63151 R13 2.04794 -0.00004 -0.00003 -0.00003 -0.00006 2.04788 R14 2.62648 0.00001 -0.00068 0.00077 0.00009 2.62657 R15 2.04741 -0.00000 -0.00004 0.00004 -0.00000 2.04741 R16 2.62761 0.00053 0.00114 -0.00009 0.00105 2.62866 R17 2.04777 0.00005 0.00003 0.00008 0.00011 2.04788 R18 2.04600 -0.00021 -0.00036 -0.00007 -0.00043 2.04557 R19 2.25570 -0.00010 0.00054 -0.00045 0.00009 2.25579 R20 2.25196 -0.00008 0.00050 -0.00046 0.00004 2.25200 A1 2.01631 -0.00045 0.00070 -0.00466 -0.00387 2.01244 A2 2.04864 0.00039 0.00138 0.00224 0.00377 2.05241 A3 1.91981 -0.00013 -0.00409 0.00053 -0.00355 1.91626 A4 1.62218 0.00032 0.01415 -0.00114 0.01306 1.63524 A5 1.87550 -0.00003 -0.00541 -0.00024 -0.00572 1.86979 A6 1.95983 -0.00008 -0.00539 0.00274 -0.00267 1.95716 A7 1.92022 -0.00016 0.00047 -0.00030 0.00017 1.92039 A8 1.94978 0.00029 -0.00111 0.00091 -0.00019 1.94959 A9 1.96217 -0.00070 -0.00019 -0.00346 -0.00365 1.95852 A10 1.88029 -0.00001 0.00049 0.00016 0.00064 1.88093 A11 1.86190 0.00042 0.00061 0.00154 0.00216 1.86406 A12 1.88552 0.00020 -0.00017 0.00133 0.00115 1.88667 A13 2.09347 0.00007 -0.00134 0.00221 0.00082 2.09429 A14 2.12818 0.00010 0.00234 -0.00173 0.00056 2.12873 A15 2.05859 -0.00013 -0.00031 0.00058 0.00024 2.05883 A16 2.11474 -0.00009 0.00018 -0.00049 -0.00031 2.11444 A17 2.07711 0.00019 0.00038 0.00097 0.00134 2.07845 A18 2.09122 -0.00010 -0.00054 -0.00047 -0.00101 2.09021 A19 2.09608 0.00020 0.00030 0.00022 0.00052 2.09659 A20 2.09152 -0.00021 -0.00036 -0.00052 -0.00088 2.09064 A21 2.09559 0.00001 0.00006 0.00030 0.00036 2.09595 A22 2.08572 0.00013 -0.00025 0.00043 0.00018 2.08590 A23 2.09719 0.00011 0.00038 0.00043 0.00081 2.09800 A24 2.10026 -0.00024 -0.00013 -0.00084 -0.00097 2.09929 A25 2.10039 -0.00015 0.00012 -0.00045 -0.00033 2.10006 A26 2.09705 -0.00015 -0.00032 -0.00065 -0.00098 2.09608 A27 2.08573 0.00030 0.00021 0.00112 0.00132 2.08705 A28 2.11003 0.00004 0.00017 -0.00005 0.00013 2.11016 A29 2.09241 -0.00012 0.00051 -0.00089 -0.00038 2.09203 A30 2.08065 0.00008 -0.00069 0.00095 0.00026 2.08091 A31 2.08852 -0.00017 0.00170 -0.00127 0.00046 2.08898 A32 2.10807 0.00011 0.00022 -0.00016 0.00009 2.10816 A33 2.08316 0.00007 -0.00134 0.00119 -0.00012 2.08304 D1 -3.08913 0.00024 -0.00495 0.01679 0.01184 -3.07729 D2 -1.00161 0.00030 -0.00475 0.01738 0.01264 -0.98897 D3 1.12166 0.00027 -0.00591 0.01727 0.01136 1.13302 D4 1.30661 -0.00013 -0.02517 0.02004 -0.00514 1.30147 D5 -2.88905 -0.00006 -0.02497 0.02063 -0.00435 -2.89340 D6 -0.76579 -0.00010 -0.02614 0.02052 -0.00562 -0.77141 D7 -0.96259 -0.00023 -0.01473 0.01351 -0.00122 -0.96381 D8 1.12493 -0.00016 -0.01453 0.01410 -0.00043 1.12450 D9 -3.03499 -0.00020 -0.01570 0.01399 -0.00170 -3.03669 D10 2.57585 -0.00062 -0.01494 -0.02116 -0.03605 2.53980 D11 -0.64986 -0.00007 -0.00249 -0.00601 -0.00844 -0.65830 D12 -1.57223 -0.00014 -0.00426 -0.02091 -0.02523 -1.59746 D13 1.48525 0.00041 0.00819 -0.00576 0.00237 1.48762 D14 0.42575 -0.00011 -0.00599 -0.01846 -0.02444 0.40131 D15 -2.79996 0.00044 0.00646 -0.00330 0.00317 -2.79679 D16 0.54127 -0.00017 0.01696 -0.01065 0.00629 0.54756 D17 -2.68991 0.00013 0.02581 -0.01371 0.01208 -2.67783 D18 -1.56767 0.00002 0.00626 -0.00523 0.00108 -1.56659 D19 1.48433 0.00032 0.01512 -0.00830 0.00687 1.49120 D20 2.79168 -0.00008 0.00701 -0.00501 0.00197 2.79365 D21 -0.43950 0.00022 0.01587 -0.00807 0.00776 -0.43174 D22 3.10258 0.00027 0.00540 0.00921 0.01465 3.11723 D23 -0.05487 0.00031 0.00634 0.00976 0.01613 -0.03873 D24 0.04179 -0.00026 -0.00664 -0.00523 -0.01188 0.02991 D25 -3.11566 -0.00023 -0.00570 -0.00468 -0.01039 -3.12605 D26 -3.10270 -0.00024 -0.00506 -0.00811 -0.01313 -3.11583 D27 0.05356 -0.00023 -0.00460 -0.00936 -0.01393 0.03963 D28 -0.04361 0.00030 0.00713 0.00683 0.01396 -0.02965 D29 3.11265 0.00032 0.00759 0.00558 0.01316 3.12581 D30 -0.01695 0.00006 0.00232 0.00090 0.00322 -0.01373 D31 3.12238 0.00009 0.00223 0.00135 0.00358 3.12596 D32 3.14062 0.00002 0.00136 0.00034 0.00171 -3.14085 D33 -0.00323 0.00006 0.00127 0.00078 0.00207 -0.00116 D34 -0.00714 0.00010 0.00169 0.00194 0.00362 -0.00351 D35 3.14144 -0.00004 -0.00127 -0.00092 -0.00218 3.13925 D36 3.13672 0.00006 0.00177 0.00150 0.00327 3.13999 D37 0.00211 -0.00008 -0.00118 -0.00136 -0.00254 -0.00043 D38 0.00523 -0.00005 -0.00119 -0.00033 -0.00152 0.00371 D39 -3.13128 -0.00014 -0.00338 -0.00250 -0.00587 -3.13716 D40 3.13983 0.00008 0.00177 0.00254 0.00430 -3.13906 D41 0.00331 -0.00001 -0.00043 0.00037 -0.00005 0.00326 D42 0.02082 -0.00015 -0.00332 -0.00419 -0.00750 0.01332 D43 -3.13534 -0.00017 -0.00377 -0.00296 -0.00671 3.14114 D44 -3.12582 -0.00007 -0.00114 -0.00204 -0.00318 -3.12899 D45 0.00120 -0.00008 -0.00159 -0.00081 -0.00238 -0.00118 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.071458 0.001800 NO RMS Displacement 0.019081 0.001200 NO Predicted change in Energy=-5.352600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029097 0.001369 0.013419 2 6 0 0.202941 0.439059 1.470560 3 1 0 1.265069 0.487516 1.722619 4 1 0 -0.228194 1.428178 1.649980 5 1 0 -0.255632 -0.262663 2.169797 6 6 0 -1.414600 -0.021848 -0.494981 7 6 0 -1.693963 0.312160 -1.828609 8 6 0 -2.990202 0.271366 -2.322380 9 6 0 -4.040566 -0.121394 -1.496769 10 6 0 -3.779581 -0.475405 -0.178271 11 6 0 -2.479973 -0.434022 0.315958 12 1 0 -2.296963 -0.713069 1.345708 13 1 0 -4.589290 -0.786459 0.471347 14 1 0 -5.053402 -0.151633 -1.880307 15 1 0 -3.182875 0.547900 -3.352328 16 1 0 -0.880627 0.619545 -2.476507 17 5 0 0.279327 -1.504320 -0.325255 18 1 0 0.040926 -2.341588 0.491504 19 1 0 0.624590 -1.834800 -1.416925 20 1 0 0.590810 0.669912 -0.643226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531357 0.000000 3 H 2.164562 1.092702 0.000000 4 H 2.186393 1.093812 1.766340 0.000000 5 H 2.191061 1.091621 1.753644 1.769154 0.000000 6 C 1.530774 2.586934 3.515370 2.847981 2.915860 7 C 2.541376 3.807737 4.625780 3.936312 4.287944 8 C 3.826881 4.960915 5.875037 4.974590 5.286086 9 C 4.342568 5.208311 6.235783 5.180481 5.271564 10 C 3.843187 4.406288 5.476230 4.424758 4.239917 11 C 2.564473 3.048508 4.105272 3.212151 2.900650 12 H 2.774161 2.755451 3.777769 2.992879 2.247002 13 H 4.707426 5.046365 6.120638 5.031198 4.683981 14 H 5.425993 6.261499 7.301552 6.183960 6.279670 15 H 4.684411 5.893712 6.748551 5.876063 6.302351 16 H 2.722034 4.097076 4.717425 4.255285 4.770435 17 B 1.563462 2.647170 3.022066 3.571929 2.837812 18 H 2.391266 2.952422 3.319337 3.952927 2.688223 19 H 2.402502 3.699432 3.957284 4.558528 4.013848 20 H 1.092545 2.161441 2.466803 2.550398 3.082087 6 7 8 9 10 6 C 0.000000 7 C 1.402914 0.000000 8 C 2.430613 1.387699 0.000000 9 C 2.812328 2.409281 1.392537 0.000000 10 C 2.428818 2.773748 2.403745 1.389919 0.000000 11 C 1.400904 2.402866 2.778261 2.412296 1.391027 12 H 2.155108 3.389837 3.860643 3.386726 2.139428 13 H 3.405448 3.857418 3.388360 2.148695 1.083691 14 H 3.895748 3.391696 2.152011 1.083444 2.150436 15 H 3.408202 2.143397 1.083691 2.150973 3.387897 16 H 2.150106 1.084331 2.143663 3.390294 3.858075 17 B 2.257414 3.074662 4.222722 4.684699 4.189869 18 H 2.910825 3.928758 4.892158 5.053818 4.304360 19 H 2.880117 3.186630 4.280480 4.970495 4.772729 20 H 2.126541 2.598712 3.975178 4.775390 4.541833 11 12 13 14 15 11 C 0.000000 12 H 1.082472 0.000000 13 H 2.144196 2.454517 0.000000 14 H 3.394976 4.280227 2.479653 0.000000 15 H 3.861938 4.944333 4.287074 2.480939 0.000000 16 H 3.386115 4.288496 4.941748 4.285116 2.464253 17 B 3.028271 3.171036 4.985311 5.717162 5.036032 18 H 3.166158 2.974469 4.884438 6.031050 5.789393 19 H 3.821436 4.174434 5.643504 5.940317 4.890791 20 H 3.401237 3.769314 5.495154 5.836303 4.647022 16 17 18 19 20 16 H 0.000000 17 B 3.237928 0.000000 18 H 4.292628 1.193712 0.000000 19 H 3.067931 1.191708 2.059028 0.000000 20 H 2.351294 2.219327 3.264830 2.621704 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 -1.751785 0.448827 -0.170404 2 6 0 -2.610055 -0.687131 -0.734340 3 1 0 -3.656126 -0.375604 -0.786137 4 1 0 -2.295426 -0.969284 -1.743213 5 1 0 -2.577329 -1.579765 -0.106829 6 6 0 -0.246774 0.172470 -0.127535 7 6 0 0.664505 1.216702 -0.345061 8 6 0 2.033644 0.999088 -0.283347 9 6 0 2.527125 -0.268568 0.014453 10 6 0 1.638712 -1.310550 0.252929 11 6 0 0.266434 -1.091613 0.190649 12 1 0 -0.409400 -1.915924 0.379076 13 1 0 2.012382 -2.299874 0.489559 14 1 0 3.595845 -0.440431 0.060840 15 1 0 2.717901 1.818571 -0.469428 16 1 0 0.286726 2.206014 -0.578127 17 5 0 -1.845490 0.734202 1.363935 18 1 0 -2.066068 -0.162989 2.119806 19 1 0 -1.615756 1.820184 1.797563 20 1 0 -1.896138 1.352744 -0.766851 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3653639 1.1854925 1.0348622 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 400.6070558299 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-1704971/272967/Gau-6032.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.001347 0.002353 -0.001825 Ang= -0.37 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) = -336.404785704 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000292439 -0.000145431 0.000070275 2 6 -0.000014586 0.000191032 0.000136559 3 1 0.000002380 -0.000016720 -0.000115317 4 1 0.000015447 0.000025922 0.000010584 5 1 -0.000121873 -0.000061767 -0.000080330 6 6 0.000103285 -0.000025163 -0.000293829 7 6 0.000125123 0.000007979 0.000174104 8 6 -0.000119344 0.000005881 0.000008271 9 6 0.000046041 0.000053257 -0.000069494 10 6 0.000017084 0.000045723 0.000108050 11 6 -0.000196479 -0.000120789 0.000140855 12 1 0.000077269 0.000021621 -0.000026534 13 1 -0.000039900 -0.000003628 -0.000050679 14 1 -0.000007487 -0.000033533 0.000036855 15 1 0.000033053 0.000000228 0.000006951 16 1 -0.000015508 -0.000036690 -0.000043962 17 5 -0.000082089 -0.000228441 -0.000156077 18 1 -0.000032118 0.000134218 0.000006472 19 1 0.000021782 0.000072547 0.000072461 20 1 -0.000104520 0.000113753 0.000064785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293829 RMS 0.000101777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183306 RMS 0.000059686 Search for a local minimum. Step number 21 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 13 17 19 18 20 21 DE= -5.38D-05 DEPred=-5.35D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 3.5496D-01 2.2113D-01 Trust test= 1.00D+00 RLast= 7.37D-02 DXMaxT set to 2.21D-01 ITU= 1 0 -1 1 0 0 -1 -1 0 -1 0 1 -1 1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00167 0.00269 0.00693 0.01583 0.01751 Eigenvalues --- 0.01764 0.01765 0.01768 0.01773 0.01784 Eigenvalues --- 0.01802 0.01996 0.02727 0.03681 0.03908 Eigenvalues --- 0.05280 0.05516 0.07107 0.11102 0.13232 Eigenvalues --- 0.15188 0.15612 0.15856 0.15981 0.16002 Eigenvalues --- 0.16023 0.16038 0.16077 0.16617 0.17199 Eigenvalues --- 0.21961 0.22029 0.23350 0.24795 0.26605 Eigenvalues --- 0.28575 0.29036 0.31575 0.31614 0.34547 Eigenvalues --- 0.34757 0.34801 0.34813 0.34818 0.34824 Eigenvalues --- 0.34854 0.34948 0.35461 0.38219 0.38789 Eigenvalues --- 0.40197 0.41816 0.42338 0.52462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 RFO step: Lambda=-3.88245603D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98381 0.01619 Iteration 1 RMS(Cart)= 0.00233893 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89385 -0.00002 -0.00003 -0.00003 -0.00006 2.89379 R2 2.89274 -0.00002 -0.00003 0.00046 0.00042 2.89317 R3 2.95452 0.00002 -0.00005 -0.00013 -0.00017 2.95434 R4 2.06461 -0.00002 -0.00001 -0.00007 -0.00008 2.06453 R5 2.06491 -0.00003 0.00000 -0.00008 -0.00008 2.06482 R6 2.06701 0.00002 0.00000 0.00001 0.00001 2.06702 R7 2.06286 0.00004 0.00000 -0.00001 -0.00001 2.06285 R8 2.65112 -0.00014 0.00001 -0.00049 -0.00048 2.65064 R9 2.64732 0.00018 -0.00004 0.00065 0.00061 2.64794 R10 2.62237 0.00007 -0.00002 0.00033 0.00032 2.62269 R11 2.04909 0.00000 -0.00000 0.00002 0.00002 2.04911 R12 2.63151 -0.00001 -0.00001 -0.00018 -0.00019 2.63132 R13 2.04788 -0.00001 0.00000 -0.00004 -0.00004 2.04784 R14 2.62657 0.00002 -0.00000 0.00018 0.00018 2.62675 R15 2.04741 -0.00001 0.00000 -0.00000 -0.00000 2.04741 R16 2.62866 -0.00002 -0.00002 -0.00015 -0.00017 2.62849 R17 2.04788 0.00000 -0.00000 0.00001 0.00000 2.04788 R18 2.04557 -0.00002 0.00001 -0.00015 -0.00015 2.04543 R19 2.25579 -0.00008 -0.00000 -0.00037 -0.00037 2.25542 R20 2.25200 -0.00008 -0.00000 -0.00032 -0.00032 2.25168 A1 2.01244 -0.00009 0.00006 -0.00068 -0.00061 2.01183 A2 2.05241 0.00011 -0.00006 0.00103 0.00097 2.05337 A3 1.91626 -0.00006 0.00006 -0.00035 -0.00030 1.91596 A4 1.63524 -0.00006 -0.00021 -0.00108 -0.00129 1.63394 A5 1.86979 0.00005 0.00009 -0.00056 -0.00046 1.86932 A6 1.95716 0.00005 0.00004 0.00145 0.00150 1.95866 A7 1.92039 -0.00013 -0.00000 -0.00067 -0.00067 1.91972 A8 1.94959 0.00007 0.00000 0.00020 0.00020 1.94979 A9 1.95852 -0.00017 0.00006 -0.00098 -0.00092 1.95760 A10 1.88093 0.00004 -0.00001 0.00030 0.00029 1.88122 A11 1.86406 0.00016 -0.00003 0.00083 0.00080 1.86486 A12 1.88667 0.00005 -0.00002 0.00041 0.00039 1.88706 A13 2.09429 0.00012 -0.00001 0.00023 0.00022 2.09451 A14 2.12873 -0.00015 -0.00001 -0.00023 -0.00023 2.12850 A15 2.05883 0.00003 -0.00000 0.00008 0.00008 2.05891 A16 2.11444 -0.00004 0.00000 -0.00011 -0.00010 2.11433 A17 2.07845 0.00006 -0.00002 0.00039 0.00037 2.07882 A18 2.09021 -0.00002 0.00002 -0.00027 -0.00026 2.08995 A19 2.09659 0.00002 -0.00001 0.00006 0.00006 2.09665 A20 2.09064 -0.00004 0.00001 -0.00027 -0.00026 2.09038 A21 2.09595 0.00002 -0.00001 0.00021 0.00020 2.09615 A22 2.08590 0.00003 -0.00000 0.00012 0.00012 2.08601 A23 2.09800 0.00003 -0.00001 0.00029 0.00028 2.09828 A24 2.09929 -0.00006 0.00002 -0.00042 -0.00040 2.09889 A25 2.10006 -0.00004 0.00001 -0.00015 -0.00014 2.09991 A26 2.09608 -0.00004 0.00002 -0.00042 -0.00040 2.09568 A27 2.08705 0.00009 -0.00002 0.00057 0.00054 2.08760 A28 2.11016 -0.00001 -0.00000 -0.00003 -0.00003 2.11013 A29 2.09203 -0.00008 0.00001 -0.00044 -0.00043 2.09159 A30 2.08091 0.00009 -0.00000 0.00046 0.00045 2.08136 A31 2.08898 -0.00013 -0.00001 -0.00074 -0.00075 2.08823 A32 2.10816 0.00001 -0.00000 -0.00016 -0.00016 2.10800 A33 2.08304 0.00012 0.00000 0.00091 0.00092 2.08395 D1 -3.07729 -0.00003 -0.00019 -0.00480 -0.00499 -3.08228 D2 -0.98897 -0.00002 -0.00020 -0.00474 -0.00495 -0.99392 D3 1.13302 -0.00003 -0.00018 -0.00477 -0.00495 1.12807 D4 1.30147 0.00004 0.00008 -0.00359 -0.00351 1.29796 D5 -2.89340 0.00005 0.00007 -0.00353 -0.00346 -2.89686 D6 -0.77141 0.00004 0.00009 -0.00356 -0.00347 -0.77488 D7 -0.96381 -0.00007 0.00002 -0.00628 -0.00626 -0.97007 D8 1.12450 -0.00006 0.00001 -0.00622 -0.00621 1.11829 D9 -3.03669 -0.00007 0.00003 -0.00625 -0.00622 -3.04291 D10 2.53980 -0.00005 0.00058 0.00054 0.00112 2.54092 D11 -0.65830 -0.00003 0.00014 0.00232 0.00245 -0.65585 D12 -1.59746 -0.00000 0.00041 0.00083 0.00124 -1.59622 D13 1.48762 0.00003 -0.00004 0.00261 0.00257 1.49019 D14 0.40131 0.00004 0.00040 0.00187 0.00227 0.40357 D15 -2.79679 0.00007 -0.00005 0.00364 0.00359 -2.79320 D16 0.54756 -0.00004 -0.00010 0.00153 0.00143 0.54899 D17 -2.67783 -0.00003 -0.00020 0.00173 0.00153 -2.67630 D18 -1.56659 0.00006 -0.00002 0.00264 0.00262 -1.56397 D19 1.49120 0.00008 -0.00011 0.00283 0.00272 1.49392 D20 2.79365 0.00002 -0.00003 0.00343 0.00339 2.79705 D21 -0.43174 0.00004 -0.00013 0.00362 0.00350 -0.42824 D22 3.11723 0.00003 -0.00024 0.00217 0.00193 3.11916 D23 -0.03873 0.00004 -0.00026 0.00279 0.00253 -0.03621 D24 0.02991 0.00001 0.00019 0.00047 0.00066 0.03058 D25 -3.12605 0.00002 0.00017 0.00109 0.00126 -3.12479 D26 -3.11583 -0.00005 0.00021 -0.00276 -0.00255 -3.11838 D27 0.03963 -0.00003 0.00023 -0.00177 -0.00154 0.03809 D28 -0.02965 -0.00002 -0.00023 -0.00101 -0.00124 -0.03089 D29 3.12581 0.00000 -0.00021 -0.00002 -0.00023 3.12558 D30 -0.01373 -0.00000 -0.00005 0.00018 0.00012 -0.01361 D31 3.12596 0.00000 -0.00006 0.00035 0.00029 3.12625 D32 -3.14085 -0.00001 -0.00003 -0.00045 -0.00048 -3.14133 D33 -0.00116 -0.00000 -0.00003 -0.00028 -0.00031 -0.00148 D34 -0.00351 -0.00000 -0.00006 -0.00030 -0.00036 -0.00387 D35 3.13925 0.00001 0.00004 0.00023 0.00027 3.13952 D36 3.13999 -0.00001 -0.00005 -0.00048 -0.00053 3.13946 D37 -0.00043 0.00000 0.00004 0.00006 0.00010 -0.00033 D38 0.00371 -0.00000 0.00002 -0.00023 -0.00021 0.00350 D39 -3.13716 0.00001 0.00010 0.00049 0.00058 -3.13657 D40 -3.13906 -0.00002 -0.00007 -0.00077 -0.00084 -3.13989 D41 0.00326 -0.00000 0.00000 -0.00005 -0.00004 0.00322 D42 0.01332 0.00002 0.00012 0.00090 0.00103 0.01435 D43 3.14114 -0.00001 0.00011 -0.00009 0.00002 3.14116 D44 -3.12899 0.00000 0.00005 0.00019 0.00024 -3.12876 D45 -0.00118 -0.00002 0.00004 -0.00081 -0.00077 -0.00195 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.010150 0.001800 NO RMS Displacement 0.002339 0.001200 NO Predicted change in Energy=-1.941834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029785 0.001872 0.013503 2 6 0 0.201731 0.438885 1.471040 3 1 0 1.263564 0.483622 1.724836 4 1 0 -0.226542 1.429380 1.649769 5 1 0 -0.261003 -0.261962 2.168403 6 6 0 -1.413949 -0.022853 -0.495390 7 6 0 -1.693465 0.310295 -1.828933 8 6 0 -2.990126 0.270194 -2.322124 9 6 0 -4.040425 -0.120847 -1.495787 10 6 0 -3.779298 -0.474372 -0.177085 11 6 0 -2.479425 -0.434356 0.316315 12 1 0 -2.295704 -0.712858 1.346004 13 1 0 -4.589310 -0.784560 0.472571 14 1 0 -5.053510 -0.150851 -1.878677 15 1 0 -3.182734 0.545855 -3.352296 16 1 0 -0.880271 0.615978 -2.477830 17 5 0 0.280198 -1.503283 -0.326981 18 1 0 0.039203 -2.341006 0.488262 19 1 0 0.628061 -1.831891 -1.418205 20 1 0 0.590116 0.672565 -0.642059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531326 0.000000 3 H 2.164013 1.092658 0.000000 4 H 2.186515 1.093819 1.766496 0.000000 5 H 2.190379 1.091615 1.754124 1.769408 0.000000 6 C 1.530997 2.586595 3.514967 2.849671 2.912430 7 C 2.541512 3.807640 4.626373 3.937712 4.284637 8 C 3.827141 4.960292 5.875143 4.975645 5.281679 9 C 4.342768 5.206847 6.234589 5.181065 5.265950 10 C 3.843468 4.404423 5.474076 4.425352 4.233772 11 C 2.564786 3.047054 4.103240 3.213579 2.895056 12 H 2.773859 2.753058 3.774051 2.993807 2.240458 13 H 4.708000 5.044585 6.118218 5.032005 4.677948 14 H 5.426192 6.259869 7.300225 6.184390 6.273701 15 H 4.684528 5.893269 6.749126 5.877104 6.298190 16 H 2.722512 4.098251 4.719740 4.257471 4.768831 17 B 1.563370 2.647840 3.020720 3.572791 2.839140 18 H 2.390515 2.952976 3.317634 3.954179 2.689874 19 H 2.402167 3.699448 3.955271 4.558366 4.014831 20 H 1.092503 2.161166 2.468081 2.547975 3.081629 6 7 8 9 10 6 C 0.000000 7 C 1.402659 0.000000 8 C 2.430466 1.387867 0.000000 9 C 2.812254 2.409376 1.392435 0.000000 10 C 2.429004 2.773986 2.403822 1.390015 0.000000 11 C 1.401228 2.402983 2.778230 2.412203 1.390939 12 H 2.155071 3.389655 3.860541 3.386785 2.139563 13 H 3.405887 3.857661 3.388247 2.148540 1.083693 14 H 3.895674 3.391908 2.152088 1.083442 2.150279 15 H 3.407923 2.143373 1.083671 2.150989 3.388025 16 H 2.150113 1.084340 2.143664 3.390264 3.858321 17 B 2.256140 3.072502 4.221472 4.684551 4.190540 18 H 2.907414 3.924401 4.888094 5.050636 4.302087 19 H 2.879933 3.185458 4.281017 4.972771 4.775777 20 H 2.126357 2.598971 3.975255 4.774963 4.541304 11 12 13 14 15 11 C 0.000000 12 H 1.082394 0.000000 13 H 2.144452 2.455333 0.000000 14 H 3.394743 4.280177 2.478999 0.000000 15 H 3.861886 4.944210 4.286965 2.481282 0.000000 16 H 3.386405 4.288468 4.941998 4.285200 2.463929 17 B 3.028524 3.171580 4.986778 5.717104 5.034223 18 H 3.163600 2.972941 4.883227 6.027844 5.784871 19 H 3.823367 4.176300 5.647380 5.942910 4.890455 20 H 3.400859 3.768255 5.494731 5.835903 4.647132 16 17 18 19 20 16 H 0.000000 17 B 3.234827 0.000000 18 H 4.287993 1.193516 0.000000 19 H 3.064300 1.191537 2.059263 0.000000 20 H 2.352721 2.220278 3.265385 2.622240 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 -1.752310 0.448477 -0.171615 2 6 0 -2.608926 -0.689900 -0.733102 3 1 0 -3.655779 -0.380657 -0.781775 4 1 0 -2.296404 -0.971440 -1.742808 5 1 0 -2.571391 -1.581898 -0.104966 6 6 0 -0.247001 0.172805 -0.126864 7 6 0 0.664093 1.216677 -0.345246 8 6 0 2.033387 0.998817 -0.284026 9 6 0 2.526807 -0.268706 0.013961 10 6 0 1.638433 -1.310575 0.253634 11 6 0 0.266244 -1.091316 0.192538 12 1 0 -0.409966 -1.915030 0.381781 13 1 0 2.012613 -2.299551 0.490926 14 1 0 3.595472 -0.440920 0.060254 15 1 0 2.717477 1.818312 -0.470552 16 1 0 0.286645 2.206183 -0.578063 17 5 0 -1.845230 0.737947 1.361910 18 1 0 -2.062567 -0.158114 2.119750 19 1 0 -1.618138 1.825721 1.791955 20 1 0 -1.896177 1.349986 -0.771737 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3646036 1.1861189 1.0349370 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 400.6282774603 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-1704971/272967/Gau-6032.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000744 -0.000009 -0.000069 Ang= 0.09 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) = -336.404787987 A.U. after 9 cycles NFock= 9 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 0.000109636 -0.000039118 0.000012636 2 6 0.000015988 0.000046345 0.000038625 3 1 0.000002239 -0.000003799 -0.000025187 4 1 -0.000003950 -0.000003759 0.000002993 5 1 -0.000030091 -0.000008526 -0.000001426 6 6 -0.000017331 -0.000050436 -0.000035086 7 6 0.000004807 -0.000010450 0.000014356 8 6 -0.000031682 0.000000536 0.000002834 9 6 0.000026363 0.000022748 -0.000038061 10 6 0.000048076 -0.000027880 0.000029358 11 6 -0.000067740 0.000033866 0.000015418 12 1 0.000028952 -0.000003572 0.000004896 13 1 -0.000005534 0.000003154 -0.000010969 14 1 -0.000001749 0.000001154 0.000008892 15 1 0.000007782 0.000004067 -0.000001118 16 1 -0.000008482 -0.000000181 -0.000006961 17 5 -0.000042653 -0.000053707 -0.000080465 18 1 -0.000017187 0.000042325 0.000031098 19 1 0.000012680 0.000011597 0.000013735 20 1 -0.000030122 0.000035637 0.000024433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109636 RMS 0.000030577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076016 RMS 0.000017145 Search for a local minimum. Step number 22 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 13 17 19 18 20 21 22 DE= -2.28D-06 DEPred=-1.94D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 3.7189D-01 5.5384D-02 Trust test= 1.18D+00 RLast= 1.85D-02 DXMaxT set to 2.21D-01 ITU= 1 1 0 -1 1 0 0 -1 -1 0 -1 0 1 -1 1 1 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00165 0.00261 0.00692 0.01574 0.01741 Eigenvalues --- 0.01764 0.01766 0.01768 0.01771 0.01787 Eigenvalues --- 0.01863 0.02063 0.02440 0.03595 0.03931 Eigenvalues --- 0.05283 0.05523 0.07037 0.10880 0.13392 Eigenvalues --- 0.14096 0.15637 0.15749 0.15985 0.16002 Eigenvalues --- 0.16022 0.16045 0.16151 0.16615 0.17082 Eigenvalues --- 0.21971 0.22132 0.23362 0.24664 0.26562 Eigenvalues --- 0.28574 0.29154 0.31610 0.31975 0.34557 Eigenvalues --- 0.34754 0.34802 0.34813 0.34824 0.34827 Eigenvalues --- 0.34856 0.34939 0.35437 0.38252 0.38750 Eigenvalues --- 0.40253 0.41825 0.42705 0.52946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 RFO step: Lambda=-4.82838722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20220 -0.21743 0.01523 Iteration 1 RMS(Cart)= 0.00104532 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89379 0.00002 -0.00004 0.00006 0.00001 2.89380 R2 2.89317 0.00002 0.00005 0.00021 0.00026 2.89343 R3 2.95434 -0.00000 -0.00008 -0.00004 -0.00012 2.95422 R4 2.06453 -0.00001 -0.00003 -0.00003 -0.00006 2.06447 R5 2.06482 -0.00000 -0.00001 -0.00001 -0.00002 2.06480 R6 2.06702 -0.00000 0.00000 -0.00001 -0.00001 2.06701 R7 2.06285 0.00002 0.00000 0.00003 0.00003 2.06289 R8 2.65064 -0.00000 -0.00009 0.00004 -0.00005 2.65059 R9 2.64794 0.00000 0.00009 0.00003 0.00012 2.64806 R10 2.62269 -0.00000 0.00005 0.00002 0.00007 2.62276 R11 2.04911 -0.00000 -0.00000 -0.00000 -0.00001 2.04910 R12 2.63132 -0.00003 -0.00005 -0.00008 -0.00013 2.63119 R13 2.04784 0.00000 -0.00001 0.00001 -0.00000 2.04784 R14 2.62675 0.00003 0.00004 0.00010 0.00014 2.62689 R15 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R16 2.62849 -0.00004 -0.00005 -0.00010 -0.00015 2.62834 R17 2.04788 -0.00000 -0.00000 -0.00001 -0.00001 2.04787 R18 2.04543 0.00001 -0.00002 0.00002 -0.00000 2.04543 R19 2.25542 -0.00001 -0.00008 -0.00001 -0.00008 2.25533 R20 2.25168 -0.00001 -0.00007 -0.00003 -0.00009 2.25158 A1 2.01183 0.00000 -0.00006 0.00002 -0.00004 2.01178 A2 2.05337 0.00003 0.00014 0.00032 0.00046 2.05383 A3 1.91596 -0.00003 -0.00001 -0.00006 -0.00007 1.91590 A4 1.63394 -0.00004 -0.00046 -0.00089 -0.00135 1.63260 A5 1.86932 0.00001 -0.00001 -0.00009 -0.00010 1.86923 A6 1.95866 0.00003 0.00034 0.00059 0.00093 1.95959 A7 1.91972 -0.00003 -0.00014 -0.00012 -0.00025 1.91946 A8 1.94979 0.00001 0.00004 0.00003 0.00007 1.94986 A9 1.95760 -0.00002 -0.00013 -0.00006 -0.00019 1.95741 A10 1.88122 0.00001 0.00005 0.00008 0.00013 1.88135 A11 1.86486 0.00003 0.00013 0.00012 0.00025 1.86511 A12 1.88706 -0.00000 0.00006 -0.00005 0.00001 1.88708 A13 2.09451 0.00002 0.00003 0.00001 0.00004 2.09455 A14 2.12850 -0.00003 -0.00006 -0.00000 -0.00006 2.12845 A15 2.05891 0.00001 0.00001 0.00002 0.00003 2.05895 A16 2.11433 0.00000 -0.00002 0.00004 0.00002 2.11435 A17 2.07882 0.00001 0.00005 0.00005 0.00011 2.07892 A18 2.08995 -0.00001 -0.00004 -0.00009 -0.00013 2.08982 A19 2.09665 -0.00001 0.00000 -0.00007 -0.00007 2.09658 A20 2.09038 -0.00000 -0.00004 -0.00002 -0.00006 2.09033 A21 2.09615 0.00001 0.00004 0.00009 0.00013 2.09628 A22 2.08601 0.00001 0.00002 0.00004 0.00006 2.08608 A23 2.09828 0.00000 0.00004 0.00003 0.00008 2.09836 A24 2.09889 -0.00001 -0.00007 -0.00008 -0.00014 2.09875 A25 2.09991 0.00000 -0.00002 0.00003 0.00001 2.09992 A26 2.09568 -0.00001 -0.00007 -0.00009 -0.00016 2.09552 A27 2.08760 0.00001 0.00009 0.00006 0.00015 2.08774 A28 2.11013 -0.00001 -0.00001 -0.00005 -0.00006 2.11008 A29 2.09159 -0.00002 -0.00008 -0.00012 -0.00020 2.09139 A30 2.08136 0.00003 0.00009 0.00018 0.00027 2.08163 A31 2.08823 -0.00008 -0.00016 -0.00054 -0.00070 2.08753 A32 2.10800 0.00003 -0.00003 0.00021 0.00018 2.10817 A33 2.08395 0.00005 0.00019 0.00034 0.00053 2.08449 D1 -3.08228 -0.00001 -0.00119 0.00033 -0.00086 -3.08314 D2 -0.99392 -0.00001 -0.00119 0.00037 -0.00082 -0.99474 D3 1.12807 -0.00002 -0.00117 0.00029 -0.00089 1.12718 D4 1.29796 0.00002 -0.00063 0.00126 0.00063 1.29859 D5 -2.89686 0.00003 -0.00063 0.00131 0.00067 -2.89619 D6 -0.77488 0.00002 -0.00062 0.00122 0.00061 -0.77427 D7 -0.97007 -0.00001 -0.00125 0.00018 -0.00107 -0.97114 D8 1.11829 -0.00001 -0.00125 0.00022 -0.00103 1.11727 D9 -3.04291 -0.00002 -0.00123 0.00014 -0.00109 -3.04400 D10 2.54092 -0.00001 0.00078 0.00058 0.00136 2.54228 D11 -0.65585 -0.00001 0.00062 0.00121 0.00183 -0.65402 D12 -1.59622 -0.00000 0.00064 0.00043 0.00107 -1.59515 D13 1.49019 0.00000 0.00048 0.00106 0.00154 1.49173 D14 0.40357 0.00001 0.00083 0.00071 0.00154 0.40512 D15 -2.79320 0.00002 0.00068 0.00134 0.00202 -2.79118 D16 0.54899 -0.00001 0.00019 -0.00006 0.00014 0.54913 D17 -2.67630 0.00000 0.00013 0.00012 0.00025 -2.67606 D18 -1.56397 0.00001 0.00051 0.00037 0.00088 -1.56309 D19 1.49392 0.00001 0.00045 0.00055 0.00099 1.49491 D20 2.79705 0.00001 0.00066 0.00075 0.00141 2.79845 D21 -0.42824 0.00001 0.00059 0.00093 0.00152 -0.42673 D22 3.11916 0.00001 0.00017 0.00040 0.00057 3.11973 D23 -0.03621 0.00000 0.00027 0.00003 0.00029 -0.03591 D24 0.03058 0.00000 0.00032 -0.00020 0.00012 0.03070 D25 -3.12479 -0.00000 0.00041 -0.00057 -0.00016 -3.12495 D26 -3.11838 0.00000 -0.00031 0.00034 0.00002 -3.11836 D27 0.03809 -0.00001 -0.00010 -0.00055 -0.00065 0.03744 D28 -0.03089 0.00001 -0.00046 0.00095 0.00049 -0.03040 D29 3.12558 -0.00000 -0.00025 0.00006 -0.00018 3.12539 D30 -0.01361 -0.00001 -0.00002 -0.00037 -0.00040 -0.01400 D31 3.12625 -0.00000 0.00000 -0.00028 -0.00028 3.12597 D32 -3.14133 -0.00000 -0.00012 0.00000 -0.00012 -3.14145 D33 -0.00148 0.00000 -0.00010 0.00010 0.00000 -0.00148 D34 -0.00387 0.00000 -0.00013 0.00020 0.00007 -0.00380 D35 3.13952 0.00000 0.00009 0.00001 0.00010 3.13961 D36 3.13946 -0.00000 -0.00016 0.00011 -0.00005 3.13941 D37 -0.00033 0.00000 0.00006 -0.00008 -0.00003 -0.00036 D38 0.00350 0.00001 -0.00002 0.00054 0.00052 0.00402 D39 -3.13657 0.00000 0.00021 -0.00016 0.00004 -3.13653 D40 -3.13989 0.00001 -0.00023 0.00074 0.00050 -3.13939 D41 0.00322 0.00000 -0.00001 0.00003 0.00002 0.00324 D42 0.01435 -0.00001 0.00032 -0.00113 -0.00081 0.01354 D43 3.14116 -0.00000 0.00011 -0.00026 -0.00015 3.14101 D44 -3.12876 -0.00001 0.00010 -0.00043 -0.00034 -3.12909 D45 -0.00195 0.00000 -0.00012 0.00045 0.00033 -0.00162 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004125 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-2.413895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030182 0.002406 0.013673 2 6 0 0.201669 0.438560 1.471530 3 1 0 1.263469 0.482895 1.725477 4 1 0 -0.226521 1.428996 1.650757 5 1 0 -0.261525 -0.262727 2.168171 6 6 0 -1.413627 -0.022907 -0.495398 7 6 0 -1.693123 0.309359 -1.829134 8 6 0 -2.989858 0.269346 -2.322238 9 6 0 -4.040069 -0.121183 -1.495662 10 6 0 -3.778917 -0.474225 -0.176759 11 6 0 -2.479178 -0.433622 0.316721 12 1 0 -2.295196 -0.711556 1.346518 13 1 0 -4.589047 -0.784036 0.472925 14 1 0 -5.053225 -0.151250 -1.878357 15 1 0 -3.182403 0.544585 -3.352535 16 1 0 -0.879988 0.614556 -2.478328 17 5 0 0.279467 -1.502576 -0.328104 18 1 0 0.037020 -2.340251 0.486693 19 1 0 0.627777 -1.830612 -1.419303 20 1 0 0.589987 0.674049 -0.641315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531334 0.000000 3 H 2.163825 1.092646 0.000000 4 H 2.186572 1.093816 1.766567 0.000000 5 H 2.190262 1.091632 1.754291 1.769427 0.000000 6 C 1.531137 2.586684 3.514963 2.850127 2.911949 7 C 2.541641 3.808059 4.626750 3.938800 4.284297 8 C 3.827321 4.960560 5.875406 4.976496 5.281162 9 C 4.342846 5.206714 6.234433 5.181327 5.265082 10 C 3.843524 4.403986 5.473594 4.425108 4.232667 11 C 2.564927 3.046510 4.102683 3.213015 2.893969 12 H 2.773734 2.751859 3.772853 2.992314 2.238834 13 H 4.708150 5.044096 6.117674 5.031543 4.676865 14 H 5.426271 6.259674 7.300026 6.184569 6.272734 15 H 4.684658 5.893622 6.749503 5.878125 6.297736 16 H 2.722721 4.099065 4.720563 4.259069 4.768865 17 B 1.563306 2.648158 3.021184 3.572958 2.839240 18 H 2.389945 2.952761 3.317968 3.953697 2.689349 19 H 2.402185 3.699678 3.955510 4.558523 4.014858 20 H 1.092472 2.161101 2.468162 2.547592 3.081531 6 7 8 9 10 6 C 0.000000 7 C 1.402630 0.000000 8 C 2.430486 1.387903 0.000000 9 C 2.812184 2.409299 1.392366 0.000000 10 C 2.428953 2.773965 2.403871 1.390088 0.000000 11 C 1.401293 2.403040 2.778321 2.412204 1.390860 12 H 2.155006 3.389620 3.860634 3.386902 2.139655 13 H 3.405914 3.857636 3.388208 2.148507 1.083689 14 H 3.895602 3.391883 2.152072 1.083441 2.150258 15 H 3.407910 2.143371 1.083671 2.151003 3.388120 16 H 2.150150 1.084337 2.143615 3.390141 3.858297 17 B 2.254767 3.070393 4.219569 4.682929 4.189378 18 H 2.904989 3.921337 4.884883 5.047439 4.299255 19 H 2.879015 3.183397 4.279299 4.971596 4.775212 20 H 2.126384 2.599328 3.975497 4.774905 4.541109 11 12 13 14 15 11 C 0.000000 12 H 1.082394 0.000000 13 H 2.144466 2.455640 0.000000 14 H 3.394675 4.280243 2.478791 0.000000 15 H 3.861976 4.944302 4.286960 2.481403 0.000000 16 H 3.386501 4.288453 4.941970 4.285129 2.463788 17 B 3.027967 3.171586 4.986017 5.715502 5.032156 18 H 3.161546 2.971729 4.880828 6.024597 5.781577 19 H 3.823419 4.176819 5.647220 5.941782 4.888397 20 H 3.400669 3.767713 5.494537 5.835858 4.647408 16 17 18 19 20 16 H 0.000000 17 B 3.232653 0.000000 18 H 4.285223 1.193471 0.000000 19 H 3.061656 1.191487 2.059502 0.000000 20 H 2.353504 2.220860 3.265605 2.622978 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 -1.752591 0.448606 -0.172076 2 6 0 -2.609250 -0.690636 -0.731760 3 1 0 -3.656140 -0.381492 -0.780005 4 1 0 -2.297324 -0.973291 -1.741335 5 1 0 -2.570917 -1.581850 -0.102532 6 6 0 -0.247165 0.172866 -0.126902 7 6 0 0.664044 1.216592 -0.345320 8 6 0 2.033353 0.998519 -0.284381 9 6 0 2.526525 -0.268975 0.013821 10 6 0 1.637989 -1.310705 0.253921 11 6 0 0.265902 -1.091422 0.192413 12 1 0 -0.410615 -1.914848 0.381810 13 1 0 2.012216 -2.299609 0.491415 14 1 0 3.595146 -0.441483 0.060016 15 1 0 2.717481 1.817915 -0.471197 16 1 0 0.286831 2.206167 -0.578210 17 5 0 -1.843483 0.739705 1.361197 18 1 0 -2.059251 -0.156144 2.119664 19 1 0 -1.616553 1.827995 1.789880 20 1 0 -1.896304 1.349046 -0.773782 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3646396 1.1865223 1.0350325 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 400.6468317163 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-1704971/272967/Gau-6032.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000305 -0.000097 0.000062 Ang= 0.04 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) = -336.404788212 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 0.000016318 0.000003044 -0.000009048 2 6 0.000007245 -0.000008688 0.000000017 3 1 -0.000001784 -0.000000966 0.000001367 4 1 -0.000002373 -0.000002473 -0.000002395 5 1 0.000002664 0.000005320 0.000009817 6 6 -0.000024616 0.000004286 0.000023838 7 6 -0.000006744 0.000012279 -0.000008208 8 6 0.000010454 -0.000007528 -0.000001702 9 6 0.000000033 -0.000005750 0.000007814 10 6 -0.000002374 0.000028427 0.000002514 11 6 0.000005705 -0.000027780 -0.000026580 12 1 -0.000000617 0.000002849 0.000002953 13 1 0.000000235 0.000000405 0.000000058 14 1 0.000000272 -0.000001724 -0.000000207 15 1 0.000000224 0.000000982 0.000001173 16 1 0.000002603 -0.000003783 0.000002054 17 5 -0.000007501 0.000001664 -0.000025338 18 1 -0.000006020 0.000001637 0.000016129 19 1 0.000006317 -0.000005061 0.000003368 20 1 -0.000000041 0.000002861 0.000002377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028427 RMS 0.000009857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022850 RMS 0.000005483 Search for a local minimum. Step number 23 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 13 17 19 18 20 21 22 23 DE= -2.25D-07 DEPred=-2.41D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 5.94D-03 DXMaxT set to 2.21D-01 ITU= 0 1 1 0 -1 1 0 0 -1 -1 0 -1 0 1 -1 1 1 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00164 0.00270 0.00675 0.01568 0.01752 Eigenvalues --- 0.01761 0.01767 0.01770 0.01772 0.01808 Eigenvalues --- 0.01897 0.02154 0.02351 0.03557 0.03964 Eigenvalues --- 0.05279 0.05524 0.06889 0.10863 0.13304 Eigenvalues --- 0.13458 0.15706 0.15747 0.15996 0.16006 Eigenvalues --- 0.16022 0.16053 0.16204 0.16634 0.17239 Eigenvalues --- 0.21961 0.22085 0.23386 0.24845 0.26609 Eigenvalues --- 0.28586 0.29267 0.31611 0.32014 0.34559 Eigenvalues --- 0.34764 0.34804 0.34813 0.34824 0.34827 Eigenvalues --- 0.34858 0.34940 0.35469 0.38272 0.38837 Eigenvalues --- 0.40281 0.41817 0.42814 0.52785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 RFO step: Lambda=-4.09952506D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84915 0.19603 -0.04322 -0.00196 Iteration 1 RMS(Cart)= 0.00023925 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89380 0.00001 -0.00000 0.00001 0.00001 2.89381 R2 2.89343 0.00001 -0.00002 0.00004 0.00002 2.89345 R3 2.95422 -0.00000 0.00002 -0.00003 -0.00002 2.95420 R4 2.06447 0.00000 0.00001 -0.00001 -0.00000 2.06447 R5 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R6 2.06701 -0.00000 0.00000 -0.00000 0.00000 2.06701 R7 2.06289 0.00000 -0.00001 0.00002 0.00001 2.06290 R8 2.65059 0.00000 -0.00001 0.00003 0.00001 2.65060 R9 2.64806 -0.00001 0.00001 -0.00002 -0.00001 2.64805 R10 2.62276 -0.00001 0.00001 -0.00001 -0.00001 2.62275 R11 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R12 2.63119 0.00000 0.00001 0.00000 0.00001 2.63120 R13 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R14 2.62689 -0.00001 -0.00001 0.00000 -0.00001 2.62688 R15 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R16 2.62834 -0.00000 0.00002 -0.00002 -0.00001 2.62834 R17 2.04787 -0.00000 0.00000 -0.00000 0.00000 2.04788 R18 2.04543 0.00000 -0.00001 0.00002 0.00001 2.04544 R19 2.25533 0.00001 -0.00000 0.00003 0.00003 2.25536 R20 2.25158 0.00000 -0.00000 0.00000 0.00000 2.25159 A1 2.01178 0.00001 -0.00003 0.00002 -0.00000 2.01178 A2 2.05383 -0.00000 -0.00002 -0.00000 -0.00002 2.05381 A3 1.91590 -0.00000 -0.00001 -0.00002 -0.00003 1.91587 A4 1.63260 -0.00000 0.00017 -0.00025 -0.00008 1.63252 A5 1.86923 0.00000 -0.00002 0.00003 0.00002 1.86925 A6 1.95959 0.00001 -0.00008 0.00020 0.00012 1.95971 A7 1.91946 0.00000 0.00001 -0.00002 -0.00001 1.91945 A8 1.94986 -0.00001 -0.00000 -0.00003 -0.00004 1.94983 A9 1.95741 0.00002 -0.00002 0.00008 0.00006 1.95747 A10 1.88135 0.00000 -0.00001 0.00002 0.00001 1.88136 A11 1.86511 -0.00001 0.00000 0.00000 0.00001 1.86511 A12 1.88708 -0.00001 0.00002 -0.00005 -0.00004 1.88704 A13 2.09455 -0.00001 0.00000 -0.00003 -0.00003 2.09452 A14 2.12845 0.00001 -0.00000 0.00002 0.00002 2.12847 A15 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A16 2.11435 -0.00000 -0.00001 0.00000 -0.00001 2.11435 A17 2.07892 -0.00000 0.00000 -0.00001 -0.00001 2.07891 A18 2.08982 0.00000 0.00001 0.00001 0.00002 2.08984 A19 2.09658 -0.00000 0.00001 -0.00001 -0.00000 2.09658 A20 2.09033 0.00000 -0.00000 -0.00000 -0.00001 2.09032 A21 2.09628 0.00000 -0.00001 0.00002 0.00001 2.09629 A22 2.08608 -0.00000 -0.00000 0.00001 0.00000 2.08608 A23 2.09836 0.00000 0.00000 0.00001 0.00001 2.09837 A24 2.09875 -0.00000 0.00000 -0.00002 -0.00002 2.09873 A25 2.09992 0.00000 -0.00001 0.00000 -0.00001 2.09992 A26 2.09552 0.00000 0.00000 -0.00001 -0.00001 2.09551 A27 2.08774 -0.00000 0.00001 0.00001 0.00001 2.08776 A28 2.11008 0.00000 0.00001 -0.00000 0.00000 2.11008 A29 2.09139 -0.00000 0.00001 -0.00004 -0.00003 2.09136 A30 2.08163 -0.00000 -0.00002 0.00004 0.00002 2.08165 A31 2.08753 -0.00002 0.00007 -0.00026 -0.00018 2.08735 A32 2.10817 0.00002 -0.00003 0.00016 0.00012 2.10829 A33 2.08449 0.00001 -0.00004 0.00011 0.00007 2.08456 D1 -3.08314 0.00000 -0.00007 0.00006 -0.00001 -3.08315 D2 -0.99474 -0.00000 -0.00008 0.00004 -0.00003 -0.99477 D3 1.12718 -0.00000 -0.00007 0.00001 -0.00006 1.12713 D4 1.29859 0.00000 -0.00026 0.00037 0.00011 1.29870 D5 -2.89619 0.00000 -0.00027 0.00036 0.00009 -2.89610 D6 -0.77427 0.00000 -0.00026 0.00032 0.00006 -0.77421 D7 -0.97114 0.00000 -0.00012 0.00010 -0.00002 -0.97116 D8 1.11727 -0.00000 -0.00013 0.00009 -0.00003 1.11723 D9 -3.04400 -0.00000 -0.00012 0.00006 -0.00006 -3.04406 D10 2.54228 0.00000 -0.00022 -0.00005 -0.00027 2.54201 D11 -0.65402 -0.00000 -0.00018 -0.00021 -0.00039 -0.65441 D12 -1.59515 -0.00000 -0.00015 -0.00019 -0.00035 -1.59550 D13 1.49173 -0.00001 -0.00011 -0.00035 -0.00046 1.49127 D14 0.40512 0.00000 -0.00018 -0.00006 -0.00024 0.40488 D15 -2.79118 -0.00000 -0.00014 -0.00022 -0.00036 -2.79154 D16 0.54913 0.00000 0.00006 0.00008 0.00014 0.54927 D17 -2.67606 0.00001 0.00006 0.00021 0.00027 -2.67579 D18 -1.56309 -0.00000 -0.00001 0.00022 0.00021 -1.56288 D19 1.49491 0.00000 -0.00001 0.00035 0.00033 1.49525 D20 2.79845 -0.00000 -0.00005 0.00025 0.00020 2.79865 D21 -0.42673 0.00000 -0.00006 0.00038 0.00032 -0.42640 D22 3.11973 -0.00000 0.00003 -0.00017 -0.00014 3.11959 D23 -0.03591 0.00000 0.00010 -0.00007 0.00003 -0.03588 D24 0.03070 -0.00000 -0.00001 -0.00002 -0.00003 0.03066 D25 -3.12495 0.00000 0.00006 0.00008 0.00015 -3.12481 D26 -3.11836 -0.00000 -0.00014 -0.00004 -0.00018 -3.11854 D27 0.03744 0.00000 0.00000 0.00016 0.00016 0.03760 D28 -0.03040 -0.00001 -0.00010 -0.00020 -0.00030 -0.03070 D29 3.12539 0.00000 0.00004 0.00000 0.00005 3.12544 D30 -0.01400 0.00001 0.00007 0.00014 0.00021 -0.01379 D31 3.12597 0.00000 0.00006 0.00003 0.00009 3.12607 D32 -3.14145 0.00000 -0.00000 0.00003 0.00003 -3.14142 D33 -0.00148 -0.00000 -0.00001 -0.00007 -0.00008 -0.00156 D34 -0.00380 -0.00000 -0.00002 -0.00004 -0.00006 -0.00386 D35 3.13961 -0.00000 -0.00001 -0.00004 -0.00005 3.13956 D36 3.13941 0.00000 -0.00001 0.00007 0.00006 3.13947 D37 -0.00036 0.00000 0.00000 0.00006 0.00006 -0.00029 D38 0.00402 -0.00001 -0.00009 -0.00018 -0.00027 0.00375 D39 -3.13653 0.00000 0.00001 0.00003 0.00004 -3.13649 D40 -3.13939 -0.00001 -0.00011 -0.00017 -0.00028 -3.13967 D41 0.00324 0.00000 -0.00001 0.00004 0.00003 0.00327 D42 0.01354 0.00001 0.00015 0.00030 0.00045 0.01399 D43 3.14101 0.00000 0.00001 0.00010 0.00011 3.14112 D44 -3.12909 0.00000 0.00006 0.00009 0.00015 -3.12895 D45 -0.00162 -0.00000 -0.00009 -0.00011 -0.00020 -0.00182 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-2.033204D-08 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) 1.5311 -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) 1.0938 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4026 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4013 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3879 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0843 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3924 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0837 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3901 -DE/DX = 0.0 ! ! R15 R(9,14) 1.0834 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3909 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0824 -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) 115.2667 -DE/DX = 0.0 ! ! A2 A(2,1,17) 117.676 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.7728 -DE/DX = 0.0 ! ! A4 A(6,1,17) 93.5409 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.0989 -DE/DX = 0.0 ! ! A6 A(17,1,20) 112.276 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9771 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.719 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.1513 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.7936 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.8629 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1216 -DE/DX = 0.0 ! ! A13 A(1,6,7) 120.0088 -DE/DX = 0.0 ! ! A14 A(1,6,11) 121.951 -DE/DX = 0.0 ! ! A15 A(7,6,11) 117.9689 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.1435 -DE/DX = 0.0 ! ! A17 A(6,7,16) 119.1135 -DE/DX = 0.0 ! ! A18 A(8,7,16) 119.7381 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.125 -DE/DX = 0.0 ! ! A20 A(7,8,15) 119.7669 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.108 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.5235 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.227 -DE/DX = 0.0 ! ! A24 A(10,9,14) 120.2494 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.3166 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.0645 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.6189 -DE/DX = 0.0 ! ! A28 A(6,11,10) 120.8985 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.8278 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.2687 -DE/DX = 0.0 ! ! A31 A(1,17,18) 119.6067 -DE/DX = 0.0 ! ! A32 A(1,17,19) 120.7893 -DE/DX = 0.0 ! ! A33 A(18,17,19) 119.4323 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.6508 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -56.9942 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 64.5828 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 74.4039 -DE/DX = 0.0 ! ! D5 D(17,1,2,4) -165.9394 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -44.3625 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -55.642 -DE/DX = 0.0 ! ! D8 D(20,1,2,4) 64.0146 -DE/DX = 0.0 ! ! D9 D(20,1,2,5) -174.4084 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 145.662 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -37.4725 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -91.3956 -DE/DX = 0.0 ! ! D13 D(17,1,6,11) 85.47 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 23.2115 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) -159.923 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) 31.4626 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) -153.3267 -DE/DX = 0.0 ! ! D18 D(6,1,17,18) -89.5585 -DE/DX = 0.0 ! ! D19 D(6,1,17,19) 85.6523 -DE/DX = 0.0 ! ! D20 D(20,1,17,18) 160.3396 -DE/DX = 0.0 ! ! D21 D(20,1,17,19) -24.4497 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 178.7475 -DE/DX = 0.0 ! ! D23 D(1,6,7,16) -2.0577 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 1.7587 -DE/DX = 0.0 ! ! D25 D(11,6,7,16) -179.0465 -DE/DX = 0.0 ! ! D26 D(1,6,11,10) -178.6687 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 2.145 -DE/DX = 0.0 ! ! D28 D(7,6,11,10) -1.7418 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) 179.0719 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.8023 -DE/DX = 0.0 ! ! D31 D(6,7,8,15) 179.1051 -DE/DX = 0.0 ! ! D32 D(16,7,8,9) -179.9921 -DE/DX = 0.0 ! ! D33 D(16,7,8,15) -0.0847 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) -0.2177 -DE/DX = 0.0 ! ! D35 D(7,8,9,14) 179.8866 -DE/DX = 0.0 ! ! D36 D(15,8,9,10) 179.8752 -DE/DX = 0.0 ! ! D37 D(15,8,9,14) -0.0205 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.2304 -DE/DX = 0.0 ! ! D39 D(8,9,10,13) -179.7099 -DE/DX = 0.0 ! ! D40 D(14,9,10,11) -179.8739 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) 0.1858 -DE/DX = 0.0 ! ! D42 D(9,10,11,6) 0.7756 -DE/DX = 0.0 ! ! D43 D(9,10,11,12) 179.9664 -DE/DX = 0.0 ! ! D44 D(13,10,11,6) -179.2838 -DE/DX = 0.0 ! ! D45 D(13,10,11,12) -0.093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030182 0.002406 0.013673 2 6 0 0.201669 0.438560 1.471530 3 1 0 1.263469 0.482895 1.725477 4 1 0 -0.226521 1.428996 1.650757 5 1 0 -0.261525 -0.262727 2.168171 6 6 0 -1.413627 -0.022907 -0.495398 7 6 0 -1.693123 0.309359 -1.829134 8 6 0 -2.989858 0.269346 -2.322238 9 6 0 -4.040069 -0.121183 -1.495662 10 6 0 -3.778917 -0.474225 -0.176759 11 6 0 -2.479178 -0.433622 0.316721 12 1 0 -2.295196 -0.711556 1.346518 13 1 0 -4.589047 -0.784036 0.472925 14 1 0 -5.053225 -0.151250 -1.878357 15 1 0 -3.182403 0.544585 -3.352535 16 1 0 -0.879988 0.614556 -2.478328 17 5 0 0.279467 -1.502576 -0.328104 18 1 0 0.037020 -2.340251 0.486693 19 1 0 0.627777 -1.830612 -1.419303 20 1 0 0.589987 0.674049 -0.641315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531334 0.000000 3 H 2.163825 1.092646 0.000000 4 H 2.186572 1.093816 1.766567 0.000000 5 H 2.190262 1.091632 1.754291 1.769427 0.000000 6 C 1.531137 2.586684 3.514963 2.850127 2.911949 7 C 2.541641 3.808059 4.626750 3.938800 4.284297 8 C 3.827321 4.960560 5.875406 4.976496 5.281162 9 C 4.342846 5.206714 6.234433 5.181327 5.265082 10 C 3.843524 4.403986 5.473594 4.425108 4.232667 11 C 2.564927 3.046510 4.102683 3.213015 2.893969 12 H 2.773734 2.751859 3.772853 2.992314 2.238834 13 H 4.708150 5.044096 6.117674 5.031543 4.676865 14 H 5.426271 6.259674 7.300026 6.184569 6.272734 15 H 4.684658 5.893622 6.749503 5.878125 6.297736 16 H 2.722721 4.099065 4.720563 4.259069 4.768865 17 B 1.563306 2.648158 3.021184 3.572958 2.839240 18 H 2.389945 2.952761 3.317968 3.953697 2.689349 19 H 2.402185 3.699678 3.955510 4.558523 4.014858 20 H 1.092472 2.161101 2.468162 2.547592 3.081531 6 7 8 9 10 6 C 0.000000 7 C 1.402630 0.000000 8 C 2.430486 1.387903 0.000000 9 C 2.812184 2.409299 1.392366 0.000000 10 C 2.428953 2.773965 2.403871 1.390088 0.000000 11 C 1.401293 2.403040 2.778321 2.412204 1.390860 12 H 2.155006 3.389620 3.860634 3.386902 2.139655 13 H 3.405914 3.857636 3.388208 2.148507 1.083689 14 H 3.895602 3.391883 2.152072 1.083441 2.150258 15 H 3.407910 2.143371 1.083671 2.151003 3.388120 16 H 2.150150 1.084337 2.143615 3.390141 3.858297 17 B 2.254767 3.070393 4.219569 4.682929 4.189378 18 H 2.904989 3.921337 4.884883 5.047439 4.299255 19 H 2.879015 3.183397 4.279299 4.971596 4.775212 20 H 2.126384 2.599328 3.975497 4.774905 4.541109 11 12 13 14 15 11 C 0.000000 12 H 1.082394 0.000000 13 H 2.144466 2.455640 0.000000 14 H 3.394675 4.280243 2.478791 0.000000 15 H 3.861976 4.944302 4.286960 2.481403 0.000000 16 H 3.386501 4.288453 4.941970 4.285129 2.463788 17 B 3.027967 3.171586 4.986017 5.715502 5.032156 18 H 3.161546 2.971729 4.880828 6.024597 5.781577 19 H 3.823419 4.176819 5.647220 5.941782 4.888397 20 H 3.400669 3.767713 5.494537 5.835858 4.647408 16 17 18 19 20 16 H 0.000000 17 B 3.232653 0.000000 18 H 4.285223 1.193471 0.000000 19 H 3.061656 1.191487 2.059502 0.000000 20 H 2.353504 2.220860 3.265605 2.622978 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 -1.752591 0.448606 -0.172076 2 6 0 -2.609250 -0.690636 -0.731760 3 1 0 -3.656140 -0.381492 -0.780005 4 1 0 -2.297324 -0.973291 -1.741335 5 1 0 -2.570917 -1.581850 -0.102532 6 6 0 -0.247165 0.172866 -0.126902 7 6 0 0.664044 1.216592 -0.345320 8 6 0 2.033353 0.998519 -0.284381 9 6 0 2.526525 -0.268975 0.013821 10 6 0 1.637989 -1.310705 0.253921 11 6 0 0.265902 -1.091422 0.192413 12 1 0 -0.410615 -1.914848 0.381810 13 1 0 2.012216 -2.299609 0.491415 14 1 0 3.595146 -0.441483 0.060016 15 1 0 2.717481 1.817915 -0.471197 16 1 0 0.286831 2.206167 -0.578210 17 5 0 -1.843483 0.739705 1.361197 18 1 0 -2.059251 -0.156144 2.119664 19 1 0 -1.616553 1.827995 1.789880 20 1 0 -1.896304 1.349046 -0.773782 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3646396 1.1865223 1.0350325 ********************************************************************** 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 -10.18171 -10.18163 -10.18121 -10.18080 Alpha occ. eigenvalues -- -10.18046 -10.16471 -10.16244 -6.73942 -0.87148 Alpha occ. eigenvalues -- -0.79664 -0.75733 -0.72995 -0.64898 -0.61564 Alpha occ. eigenvalues -- -0.58420 -0.52158 -0.49620 -0.47262 -0.46004 Alpha occ. eigenvalues -- -0.43740 -0.42861 -0.41524 -0.39565 -0.37949 Alpha occ. eigenvalues -- -0.37459 -0.35486 -0.34951 -0.32155 -0.31256 Alpha occ. eigenvalues -- -0.26450 -0.25203 Alpha virt. eigenvalues -- -0.05726 -0.02114 -0.00305 0.00037 0.01546 Alpha virt. eigenvalues -- 0.01591 0.03065 0.03665 0.03893 0.04862 Alpha virt. eigenvalues -- 0.05506 0.06334 0.06682 0.06744 0.07346 Alpha virt. eigenvalues -- 0.08998 0.09601 0.09860 0.10075 0.10698 Alpha virt. eigenvalues -- 0.11233 0.12519 0.12974 0.13485 0.14700 Alpha virt. eigenvalues -- 0.15105 0.15428 0.15712 0.16134 0.17136 Alpha virt. eigenvalues -- 0.17398 0.18059 0.18896 0.19455 0.19803 Alpha virt. eigenvalues -- 0.20333 0.20477 0.20902 0.21562 0.21731 Alpha virt. eigenvalues -- 0.22148 0.22551 0.22976 0.23807 0.24291 Alpha virt. eigenvalues -- 0.24769 0.25308 0.25935 0.26426 0.26645 Alpha virt. eigenvalues -- 0.28223 0.29886 0.30026 0.31416 0.32550 Alpha virt. eigenvalues -- 0.33096 0.34189 0.34785 0.39559 0.41610 Alpha virt. eigenvalues -- 0.42750 0.43188 0.45017 0.45455 0.47541 Alpha virt. eigenvalues -- 0.48834 0.50127 0.50912 0.51215 0.51603 Alpha virt. eigenvalues -- 0.51699 0.52766 0.53431 0.54323 0.55274 Alpha virt. eigenvalues -- 0.55762 0.56284 0.58245 0.59345 0.59657 Alpha virt. eigenvalues -- 0.61903 0.62550 0.63050 0.63668 0.63850 Alpha virt. eigenvalues -- 0.64003 0.64729 0.65567 0.67120 0.67925 Alpha virt. eigenvalues -- 0.69390 0.69815 0.70611 0.72338 0.73010 Alpha virt. eigenvalues -- 0.73531 0.74702 0.76326 0.76971 0.78004 Alpha virt. eigenvalues -- 0.78667 0.78938 0.80140 0.81330 0.83185 Alpha virt. eigenvalues -- 0.83587 0.84698 0.85585 0.86303 0.87604 Alpha virt. eigenvalues -- 0.88482 0.90801 0.91193 0.95781 0.96941 Alpha virt. eigenvalues -- 1.00979 1.02429 1.05581 1.06793 1.09446 Alpha virt. eigenvalues -- 1.11086 1.13223 1.14337 1.16307 1.17909 Alpha virt. eigenvalues -- 1.21089 1.22666 1.22832 1.25378 1.26333 Alpha virt. eigenvalues -- 1.28386 1.31525 1.32591 1.32936 1.33940 Alpha virt. eigenvalues -- 1.34254 1.36001 1.37485 1.39312 1.42306 Alpha virt. eigenvalues -- 1.44188 1.47174 1.48721 1.50218 1.52313 Alpha virt. eigenvalues -- 1.55795 1.56348 1.59281 1.61763 1.64251 Alpha virt. eigenvalues -- 1.65899 1.67271 1.70799 1.75867 1.77299 Alpha virt. eigenvalues -- 1.79218 1.80380 1.83678 1.87960 1.90416 Alpha virt. eigenvalues -- 1.91654 1.93138 1.94687 1.98337 1.99620 Alpha virt. eigenvalues -- 2.02121 2.04086 2.08601 2.13127 2.15583 Alpha virt. eigenvalues -- 2.17332 2.20599 2.23395 2.23554 2.27017 Alpha virt. eigenvalues -- 2.30306 2.30972 2.33356 2.34151 2.37450 Alpha virt. eigenvalues -- 2.37941 2.41154 2.46167 2.48782 2.52117 Alpha virt. eigenvalues -- 2.55372 2.60107 2.65890 2.66559 2.66667 Alpha virt. eigenvalues -- 2.69126 2.70876 2.73649 2.75037 2.76104 Alpha virt. eigenvalues -- 2.76775 2.79292 2.81526 2.83995 2.84287 Alpha virt. eigenvalues -- 2.85619 2.89170 2.89648 2.93393 2.96333 Alpha virt. eigenvalues -- 2.97950 3.05295 3.07217 3.09038 3.11386 Alpha virt. eigenvalues -- 3.13148 3.14972 3.17218 3.17857 3.18878 Alpha virt. eigenvalues -- 3.23693 3.25981 3.28107 3.29019 3.30564 Alpha virt. eigenvalues -- 3.31516 3.34367 3.34731 3.38679 3.41948 Alpha virt. eigenvalues -- 3.42893 3.45232 3.47618 3.48603 3.49350 Alpha virt. eigenvalues -- 3.52818 3.54429 3.55591 3.55931 3.57875 Alpha virt. eigenvalues -- 3.61599 3.61614 3.63629 3.67389 3.67710 Alpha virt. eigenvalues -- 3.68767 3.72686 3.74351 3.75382 3.76377 Alpha virt. eigenvalues -- 3.77853 3.80692 3.83237 3.86151 3.88000 Alpha virt. eigenvalues -- 3.91135 3.93740 3.94864 3.97630 3.98585 Alpha virt. eigenvalues -- 4.07208 4.12062 4.18459 4.23318 4.25417 Alpha virt. eigenvalues -- 4.31522 4.47936 4.54755 4.58726 4.66280 Alpha virt. eigenvalues -- 4.82170 4.89491 5.29098 14.73295 23.65730 Alpha virt. eigenvalues -- 23.90782 24.00570 24.01202 24.06149 24.09391 Alpha virt. eigenvalues -- 24.11405 24.17142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.222035 -0.169793 -0.055895 -0.087655 -0.024398 -0.442426 2 C -0.169793 5.426408 0.404262 0.456227 0.404740 0.096841 3 H -0.055895 0.404262 0.569475 -0.029753 -0.029505 0.035058 4 H -0.087655 0.456227 -0.029753 0.569547 -0.034884 0.007805 5 H -0.024398 0.404740 -0.029505 -0.034884 0.576844 -0.029187 6 C -0.442426 0.096841 0.035058 0.007805 -0.029187 6.244672 7 C 0.051403 -0.081017 0.005730 -0.024960 0.002779 -0.103356 8 C -0.023962 -0.037167 0.000485 -0.003619 0.002066 0.065277 9 C -0.008987 0.014823 0.000018 0.000646 -0.001750 -0.439186 10 C -0.071808 0.010617 -0.000355 -0.000792 0.017975 0.184781 11 C 0.009278 0.144550 -0.006772 0.025257 -0.019582 -0.079726 12 H 0.016059 -0.005406 -0.000202 0.000285 0.001211 -0.069094 13 H -0.001685 0.000535 -0.000002 0.000014 0.000033 0.037870 14 H 0.001198 -0.000027 0.000000 -0.000001 0.000000 -0.004473 15 H 0.003177 0.000053 -0.000001 0.000001 -0.000001 0.011045 16 H -0.021241 0.000609 -0.000051 0.000111 0.000060 -0.036829 17 B 0.265718 -0.026345 -0.010597 0.007716 0.003541 -0.148242 18 H -0.094587 0.018720 0.000408 0.000054 0.002731 -0.045266 19 H -0.024368 -0.003308 0.000154 -0.000273 0.000013 -0.123626 20 H 0.406519 -0.057798 -0.006707 -0.005701 0.009245 -0.058618 7 8 9 10 11 12 1 C 0.051403 -0.023962 -0.008987 -0.071808 0.009278 0.016059 2 C -0.081017 -0.037167 0.014823 0.010617 0.144550 -0.005406 3 H 0.005730 0.000485 0.000018 -0.000355 -0.006772 -0.000202 4 H -0.024960 -0.003619 0.000646 -0.000792 0.025257 0.000285 5 H 0.002779 0.002066 -0.001750 0.017975 -0.019582 0.001211 6 C -0.103356 0.065277 -0.439186 0.184781 -0.079726 -0.069094 7 C 6.385515 0.223083 0.134907 -0.396693 -0.501098 0.028306 8 C 0.223083 5.431961 0.316100 0.249197 -0.482465 -0.007334 9 C 0.134907 0.316100 5.159714 0.277937 0.313606 0.022403 10 C -0.396693 0.249197 0.277937 5.479387 0.010538 -0.043562 11 C -0.501098 -0.482465 0.313606 0.010538 6.813417 0.395635 12 H 0.028306 -0.007334 0.022403 -0.043562 0.395635 0.584095 13 H -0.008347 0.027109 -0.076652 0.432258 -0.075540 -0.006086 14 H 0.030841 -0.076134 0.432260 -0.075018 0.028202 -0.000452 15 H -0.050588 0.423697 -0.063779 0.026270 -0.013628 0.000105 16 H 0.405657 -0.040811 0.022092 -0.002783 0.009096 -0.000408 17 B 0.040887 0.015417 0.004981 0.042690 0.033300 -0.001329 18 H -0.043529 -0.010390 0.001668 0.019789 0.081558 -0.000934 19 H 0.125589 0.020125 0.003469 -0.009575 -0.047144 -0.000009 20 H -0.008853 0.014289 -0.002430 0.005947 0.003007 -0.000209 13 14 15 16 17 18 1 C -0.001685 0.001198 0.003177 -0.021241 0.265718 -0.094587 2 C 0.000535 -0.000027 0.000053 0.000609 -0.026345 0.018720 3 H -0.000002 0.000000 -0.000001 -0.000051 -0.010597 0.000408 4 H 0.000014 -0.000001 0.000001 0.000111 0.007716 0.000054 5 H 0.000033 0.000000 -0.000001 0.000060 0.003541 0.002731 6 C 0.037870 -0.004473 0.011045 -0.036829 -0.148242 -0.045266 7 C -0.008347 0.030841 -0.050588 0.405657 0.040887 -0.043529 8 C 0.027109 -0.076134 0.423697 -0.040811 0.015417 -0.010390 9 C -0.076652 0.432260 -0.063779 0.022092 0.004981 0.001668 10 C 0.432258 -0.075018 0.026270 -0.002783 0.042690 0.019789 11 C -0.075540 0.028202 -0.013628 0.009096 0.033300 0.081558 12 H -0.006086 -0.000452 0.000105 -0.000408 -0.001329 -0.000934 13 H 0.591264 -0.005686 -0.000425 0.000103 -0.000069 0.000014 14 H -0.005686 0.590473 -0.005620 -0.000427 -0.000459 0.000001 15 H -0.000425 -0.005620 0.590810 -0.006397 -0.000236 -0.000001 16 H 0.000103 -0.000427 -0.006397 0.580187 -0.002263 0.000017 17 B -0.000069 -0.000459 -0.000236 -0.002263 3.825406 0.459687 18 H 0.000014 0.000001 -0.000001 0.000017 0.459687 0.657264 19 H 0.000000 -0.000000 0.000003 -0.000323 0.452585 -0.018879 20 H 0.000029 -0.000004 -0.000079 0.005771 -0.025079 0.003756 19 20 1 C -0.024368 0.406519 2 C -0.003308 -0.057798 3 H 0.000154 -0.006707 4 H -0.000273 -0.005701 5 H 0.000013 0.009245 6 C -0.123626 -0.058618 7 C 0.125589 -0.008853 8 C 0.020125 0.014289 9 C 0.003469 -0.002430 10 C -0.009575 0.005947 11 C -0.047144 0.003007 12 H -0.000009 -0.000209 13 H 0.000000 0.000029 14 H -0.000000 -0.000004 15 H 0.000003 -0.000079 16 H -0.000323 0.005771 17 B 0.452585 -0.025079 18 H -0.018879 0.003756 19 H 0.653864 -0.003133 20 H -0.003133 0.636006 Mulliken charges: 1 1 C 0.051419 2 C -0.597523 3 H 0.124250 4 H 0.119976 5 H 0.118070 6 C 0.896681 7 C -0.216255 8 C -0.106924 9 C -0.111841 10 C -0.156799 11 C -0.641488 12 H 0.086926 13 H 0.085263 14 H 0.085328 15 H 0.085594 16 H 0.087831 17 B 0.062694 18 H -0.032080 19 H -0.025163 20 H 0.084043 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135462 2 C -0.235228 6 C 0.896681 7 C -0.128424 8 C -0.021330 9 C -0.026513 10 C -0.071536 11 C -0.554563 17 B 0.005452 Electronic spatial extent (au): = 1239.8329 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4794 Y= -0.1709 Z= -0.7882 Tot= 0.9382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8943 YY= -53.2536 ZZ= -61.3656 XY= -0.0765 XZ= 1.4717 YZ= -2.5403 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6102 YY= 2.2509 ZZ= -5.8611 XY= -0.0765 XZ= 1.4717 YZ= -2.5403 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2539 YYY= -5.8056 ZZZ= -13.0363 XYY= 7.9661 XXY= 0.7762 XXZ= -4.0941 XZZ= 1.8030 YZZ= -2.0782 YYZ= -4.1814 XYZ= -0.9971 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.9736 YYYY= -378.8561 ZZZZ= -248.7405 XXXY= -4.6801 XXXZ= 13.3381 YYYX= 8.2263 YYYZ= -22.7032 ZZZX= 24.6833 ZZZY= -7.2555 XXYY= -256.2682 XXZZ= -256.6109 YYZZ= -111.6810 XXYZ= -9.3661 YYXZ= 6.8824 ZZXY= 3.3261 N-N= 4.006468317163D+02 E-N=-1.580026535181D+03 KE= 3.348199359829D+02 B after Tr= -0.020641 -0.105168 -0.022048 Rot= 0.999278 0.025628 -0.000956 0.028046 Ang= 4.36 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=1.53133369 B2=1.09264569 B3=1.09381578 B4=1.09163194 B5=1.5311367 B6=1.40263032 B7=1.38790292 B8=1.39236607 B9=1.39008804 B10=1.40129339 B11=1.08239416 B12=1.08368866 B13=1.08344137 B14=1.08367055 B15=1.08433722 B16=1.56330629 B17=1.1934711 B18=1.19148721 B19=1.09247209 A1=109.97706775 A2=111.71900914 A3=112.15126126 A4=115.26672831 A5=120.00877874 A6=121.14349778 A7=120.12496855 A8=119.52353878 A9=117.96888851 A10=119.82784879 A11=119.61888102 A12=120.22697029 A13=120.10802133 A14=119.73812848 A15=117.67597846 A16=119.60671474 A17=120.78929416 A18=109.77279821 D1=119.6566629 D2=-118.76635889 D3=-176.65081945 D4=145.6619903 D5=178.74754698 D6=-0.8023029 D7=-0.21767296 D8=1.75872011 D9=179.07187282 D10=-179.28384715 D11=179.88663558 D12=179.87522612 D13=-179.99208793 D14=74.40390759 D15=31.46256468 D16=-153.32671332 D17=-55.64201805 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\12-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H11B (S)-1-phenylethylbora ne\\0,1\C,0.0301821443,0.0024060863,0.0136733587\C,0.2016688055,0.4385 597749,1.4715297178\H,1.2634690068,0.4828950545,1.7254772021\H,-0.2265 207361,1.4289962159,1.6507567592\H,-0.2615249642,-0.2627271929,2.16817 05317\C,-1.4136272799,-0.0229073554,-0.495397518\C,-1.6931231564,0.309 3592005,-1.8291339244\C,-2.9898580631,0.2693455566,-2.322238376\C,-4.0 400685332,-0.1211826277,-1.4956617171\C,-3.7789168509,-0.4742253331,-0 .176758612\C,-2.4791784269,-0.4336222657,0.3167214337\H,-2.2951958404, -0.7115562408,1.3465176473\H,-4.5890465759,-0.7840356227,0.4729247922\ H,-5.0532248265,-0.1512503111,-1.8783567151\H,-3.1824030467,0.54458494 75,-3.3525352151\H,-0.8799877613,0.6145562347,-2.4783278866\B,0.279466 5155,-1.5025763512,-0.3281039319\H,0.0370196111,-2.3402505619,0.486693 3996\H,0.6277772191,-1.8306115432,-1.4193025159\H,0.5899872674,0.67404 85609,-0.6413150971\\Version=ES64L-G16RevC.01\State=1-A\HF=-336.404788 2\RMSD=5.638e-09\RMSF=9.857e-06\Dipole=-0.2024809,0.3085427,-0.0077195 \Quadrupole=2.4190129,-4.0514792,1.6324663,1.9564686,0.5986646,-1.6163 759\PG=C01 [X(C8H11B1)]\\@ The archive entry for this job was punched. I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 3 hours 3 minutes 54.3 seconds. Elapsed time: 0 days 0 hours 11 minutes 39.2 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 12 16:32:58 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-1704971/272967/Gau-6032.chk" ------------------------------ C8H11B (S)-1-phenylethylborane ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0301821443,0.0024060863,0.0136733587 C,0,0.2016688055,0.4385597749,1.4715297178 H,0,1.2634690068,0.4828950545,1.7254772021 H,0,-0.2265207361,1.4289962159,1.6507567592 H,0,-0.2615249642,-0.2627271929,2.1681705317 C,0,-1.4136272799,-0.0229073554,-0.495397518 C,0,-1.6931231564,0.3093592005,-1.8291339244 C,0,-2.9898580631,0.2693455566,-2.322238376 C,0,-4.0400685332,-0.1211826277,-1.4956617171 C,0,-3.7789168509,-0.4742253331,-0.176758612 C,0,-2.4791784269,-0.4336222657,0.3167214337 H,0,-2.2951958404,-0.7115562408,1.3465176473 H,0,-4.5890465759,-0.7840356227,0.4729247922 H,0,-5.0532248265,-0.1512503111,-1.8783567151 H,0,-3.1824030467,0.5445849475,-3.3525352151 H,0,-0.8799877613,0.6145562347,-2.4783278866 B,0,0.2794665155,-1.5025763512,-0.3281039319 H,0,0.0370196111,-2.3402505619,0.4866933996 H,0,0.6277772191,-1.8306115432,-1.4193025159 H,0,0.5899872674,0.6740485609,-0.6413150971 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) 1.5311 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) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0916 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4026 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.4013 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.3879 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3924 calculate D2E/DX2 analytically ! ! R13 R(8,15) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3901 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3909 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0824 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) 115.2667 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 117.676 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.7728 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 93.5409 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 107.0989 calculate D2E/DX2 analytically ! ! A6 A(17,1,20) 112.276 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9771 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.719 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.1513 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.7936 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 106.8629 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.1216 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 120.0088 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 121.951 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 117.9689 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 121.1435 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 119.1135 calculate D2E/DX2 analytically ! ! A18 A(8,7,16) 119.7381 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.125 calculate D2E/DX2 analytically ! ! A20 A(7,8,15) 119.7669 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 120.108 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 119.5235 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 120.227 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 120.2494 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.3166 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 120.0645 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.6189 calculate D2E/DX2 analytically ! ! A28 A(6,11,10) 120.8985 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 119.8278 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 119.2687 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 119.6067 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 120.7893 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 119.4323 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -176.6508 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -56.9942 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 64.5828 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 74.4039 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,4) -165.9394 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,5) -44.3625 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -55.642 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,4) 64.0146 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,5) -174.4084 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 145.662 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) -37.4725 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) -91.3956 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,11) 85.47 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 23.2115 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,11) -159.923 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,18) 31.4626 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,19) -153.3267 calculate D2E/DX2 analytically ! ! D18 D(6,1,17,18) -89.5585 calculate D2E/DX2 analytically ! ! D19 D(6,1,17,19) 85.6523 calculate D2E/DX2 analytically ! ! D20 D(20,1,17,18) 160.3396 calculate D2E/DX2 analytically ! ! D21 D(20,1,17,19) -24.4497 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,8) 178.7475 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,16) -2.0577 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 1.7587 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,16) -179.0465 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,10) -178.6687 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,12) 2.145 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,10) -1.7418 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,12) 179.0719 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) -0.8023 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,15) 179.1051 calculate D2E/DX2 analytically ! ! D32 D(16,7,8,9) -179.9921 calculate D2E/DX2 analytically ! ! D33 D(16,7,8,15) -0.0847 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,10) -0.2177 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,14) 179.8866 calculate D2E/DX2 analytically ! ! D36 D(15,8,9,10) 179.8752 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,14) -0.0205 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,11) 0.2304 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,13) -179.7099 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,11) -179.8739 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,13) 0.1858 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,6) 0.7756 calculate D2E/DX2 analytically ! ! D43 D(9,10,11,12) 179.9664 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,6) -179.2838 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,12) -0.093 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 0.030182 0.002406 0.013673 2 6 0 0.201669 0.438560 1.471530 3 1 0 1.263469 0.482895 1.725477 4 1 0 -0.226521 1.428996 1.650757 5 1 0 -0.261525 -0.262727 2.168171 6 6 0 -1.413627 -0.022907 -0.495398 7 6 0 -1.693123 0.309359 -1.829134 8 6 0 -2.989858 0.269346 -2.322238 9 6 0 -4.040069 -0.121183 -1.495662 10 6 0 -3.778917 -0.474225 -0.176759 11 6 0 -2.479178 -0.433622 0.316721 12 1 0 -2.295196 -0.711556 1.346518 13 1 0 -4.589047 -0.784036 0.472925 14 1 0 -5.053225 -0.151250 -1.878357 15 1 0 -3.182403 0.544585 -3.352535 16 1 0 -0.879988 0.614556 -2.478328 17 5 0 0.279467 -1.502576 -0.328104 18 1 0 0.037020 -2.340251 0.486693 19 1 0 0.627777 -1.830612 -1.419303 20 1 0 0.589987 0.674049 -0.641315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531334 0.000000 3 H 2.163825 1.092646 0.000000 4 H 2.186572 1.093816 1.766567 0.000000 5 H 2.190262 1.091632 1.754291 1.769427 0.000000 6 C 1.531137 2.586684 3.514963 2.850127 2.911949 7 C 2.541641 3.808059 4.626750 3.938800 4.284297 8 C 3.827321 4.960560 5.875406 4.976496 5.281162 9 C 4.342846 5.206714 6.234433 5.181327 5.265082 10 C 3.843524 4.403986 5.473594 4.425108 4.232667 11 C 2.564927 3.046510 4.102683 3.213015 2.893969 12 H 2.773734 2.751859 3.772853 2.992314 2.238834 13 H 4.708150 5.044096 6.117674 5.031543 4.676865 14 H 5.426271 6.259674 7.300026 6.184569 6.272734 15 H 4.684658 5.893622 6.749503 5.878125 6.297736 16 H 2.722721 4.099065 4.720563 4.259069 4.768865 17 B 1.563306 2.648158 3.021184 3.572958 2.839240 18 H 2.389945 2.952761 3.317968 3.953697 2.689349 19 H 2.402185 3.699678 3.955510 4.558523 4.014858 20 H 1.092472 2.161101 2.468162 2.547592 3.081531 6 7 8 9 10 6 C 0.000000 7 C 1.402630 0.000000 8 C 2.430486 1.387903 0.000000 9 C 2.812184 2.409299 1.392366 0.000000 10 C 2.428953 2.773965 2.403871 1.390088 0.000000 11 C 1.401293 2.403040 2.778321 2.412204 1.390860 12 H 2.155006 3.389620 3.860634 3.386902 2.139655 13 H 3.405914 3.857636 3.388208 2.148507 1.083689 14 H 3.895602 3.391883 2.152072 1.083441 2.150258 15 H 3.407910 2.143371 1.083671 2.151003 3.388120 16 H 2.150150 1.084337 2.143615 3.390141 3.858297 17 B 2.254767 3.070393 4.219569 4.682929 4.189378 18 H 2.904989 3.921337 4.884883 5.047439 4.299255 19 H 2.879015 3.183397 4.279299 4.971596 4.775212 20 H 2.126384 2.599328 3.975497 4.774905 4.541109 11 12 13 14 15 11 C 0.000000 12 H 1.082394 0.000000 13 H 2.144466 2.455640 0.000000 14 H 3.394675 4.280243 2.478791 0.000000 15 H 3.861976 4.944302 4.286960 2.481403 0.000000 16 H 3.386501 4.288453 4.941970 4.285129 2.463788 17 B 3.027967 3.171586 4.986017 5.715502 5.032156 18 H 3.161546 2.971729 4.880828 6.024597 5.781577 19 H 3.823419 4.176819 5.647220 5.941782 4.888397 20 H 3.400669 3.767713 5.494537 5.835858 4.647408 16 17 18 19 20 16 H 0.000000 17 B 3.232653 0.000000 18 H 4.285223 1.193471 0.000000 19 H 3.061656 1.191487 2.059502 0.000000 20 H 2.353504 2.220860 3.265605 2.622978 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 -1.752591 0.448606 -0.172076 2 6 0 -2.609250 -0.690636 -0.731760 3 1 0 -3.656140 -0.381492 -0.780005 4 1 0 -2.297324 -0.973291 -1.741335 5 1 0 -2.570917 -1.581850 -0.102532 6 6 0 -0.247165 0.172866 -0.126902 7 6 0 0.664044 1.216592 -0.345320 8 6 0 2.033353 0.998519 -0.284381 9 6 0 2.526525 -0.268975 0.013821 10 6 0 1.637989 -1.310705 0.253921 11 6 0 0.265902 -1.091422 0.192413 12 1 0 -0.410615 -1.914848 0.381810 13 1 0 2.012216 -2.299609 0.491415 14 1 0 3.595146 -0.441483 0.060016 15 1 0 2.717481 1.817915 -0.471197 16 1 0 0.286831 2.206167 -0.578210 17 5 0 -1.843483 0.739705 1.361197 18 1 0 -2.059251 -0.156144 2.119664 19 1 0 -1.616553 1.827995 1.789880 20 1 0 -1.896304 1.349046 -0.773782 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3646396 1.1865223 1.0350325 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 400.6468317163 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-1704971/272967/Gau-6032.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) = -336.404788212 A.U. after 1 cycles NFock= 1 Conv=0.59D-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 0.16250372D+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. 46 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= 2.86D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 357 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 -10.18171 -10.18163 -10.18121 -10.18080 Alpha occ. eigenvalues -- -10.18046 -10.16471 -10.16244 -6.73942 -0.87148 Alpha occ. eigenvalues -- -0.79664 -0.75733 -0.72995 -0.64898 -0.61564 Alpha occ. eigenvalues -- -0.58420 -0.52158 -0.49620 -0.47262 -0.46004 Alpha occ. eigenvalues -- -0.43740 -0.42861 -0.41524 -0.39565 -0.37949 Alpha occ. eigenvalues -- -0.37459 -0.35486 -0.34951 -0.32155 -0.31256 Alpha occ. eigenvalues -- -0.26450 -0.25203 Alpha virt. eigenvalues -- -0.05726 -0.02114 -0.00305 0.00037 0.01546 Alpha virt. eigenvalues -- 0.01591 0.03065 0.03665 0.03893 0.04862 Alpha virt. eigenvalues -- 0.05506 0.06334 0.06682 0.06744 0.07346 Alpha virt. eigenvalues -- 0.08998 0.09601 0.09860 0.10075 0.10698 Alpha virt. eigenvalues -- 0.11233 0.12519 0.12974 0.13485 0.14700 Alpha virt. eigenvalues -- 0.15105 0.15428 0.15712 0.16134 0.17136 Alpha virt. eigenvalues -- 0.17398 0.18059 0.18896 0.19455 0.19803 Alpha virt. eigenvalues -- 0.20333 0.20477 0.20902 0.21562 0.21731 Alpha virt. eigenvalues -- 0.22148 0.22551 0.22976 0.23807 0.24291 Alpha virt. eigenvalues -- 0.24769 0.25308 0.25935 0.26426 0.26645 Alpha virt. eigenvalues -- 0.28223 0.29886 0.30026 0.31416 0.32550 Alpha virt. eigenvalues -- 0.33096 0.34189 0.34785 0.39559 0.41610 Alpha virt. eigenvalues -- 0.42750 0.43188 0.45017 0.45455 0.47541 Alpha virt. eigenvalues -- 0.48834 0.50127 0.50912 0.51215 0.51603 Alpha virt. eigenvalues -- 0.51699 0.52766 0.53431 0.54323 0.55274 Alpha virt. eigenvalues -- 0.55762 0.56284 0.58245 0.59345 0.59657 Alpha virt. eigenvalues -- 0.61904 0.62550 0.63050 0.63668 0.63850 Alpha virt. eigenvalues -- 0.64003 0.64729 0.65567 0.67120 0.67925 Alpha virt. eigenvalues -- 0.69390 0.69815 0.70611 0.72338 0.73010 Alpha virt. eigenvalues -- 0.73531 0.74702 0.76326 0.76971 0.78004 Alpha virt. eigenvalues -- 0.78667 0.78938 0.80140 0.81330 0.83185 Alpha virt. eigenvalues -- 0.83587 0.84698 0.85585 0.86303 0.87604 Alpha virt. eigenvalues -- 0.88482 0.90801 0.91193 0.95781 0.96941 Alpha virt. eigenvalues -- 1.00979 1.02429 1.05581 1.06793 1.09446 Alpha virt. eigenvalues -- 1.11086 1.13223 1.14337 1.16307 1.17909 Alpha virt. eigenvalues -- 1.21089 1.22666 1.22832 1.25378 1.26333 Alpha virt. eigenvalues -- 1.28386 1.31525 1.32591 1.32936 1.33940 Alpha virt. eigenvalues -- 1.34254 1.36001 1.37485 1.39312 1.42306 Alpha virt. eigenvalues -- 1.44188 1.47174 1.48721 1.50218 1.52313 Alpha virt. eigenvalues -- 1.55795 1.56348 1.59281 1.61763 1.64251 Alpha virt. eigenvalues -- 1.65899 1.67271 1.70799 1.75867 1.77299 Alpha virt. eigenvalues -- 1.79218 1.80380 1.83678 1.87960 1.90416 Alpha virt. eigenvalues -- 1.91654 1.93138 1.94687 1.98337 1.99620 Alpha virt. eigenvalues -- 2.02121 2.04086 2.08601 2.13127 2.15583 Alpha virt. eigenvalues -- 2.17332 2.20599 2.23395 2.23554 2.27017 Alpha virt. eigenvalues -- 2.30306 2.30972 2.33356 2.34151 2.37450 Alpha virt. eigenvalues -- 2.37941 2.41154 2.46167 2.48782 2.52117 Alpha virt. eigenvalues -- 2.55372 2.60107 2.65890 2.66559 2.66667 Alpha virt. eigenvalues -- 2.69126 2.70876 2.73649 2.75037 2.76104 Alpha virt. eigenvalues -- 2.76775 2.79292 2.81526 2.83995 2.84287 Alpha virt. eigenvalues -- 2.85619 2.89170 2.89648 2.93393 2.96333 Alpha virt. eigenvalues -- 2.97950 3.05295 3.07217 3.09038 3.11386 Alpha virt. eigenvalues -- 3.13148 3.14972 3.17218 3.17857 3.18878 Alpha virt. eigenvalues -- 3.23693 3.25981 3.28107 3.29019 3.30564 Alpha virt. eigenvalues -- 3.31516 3.34367 3.34731 3.38679 3.41948 Alpha virt. eigenvalues -- 3.42893 3.45232 3.47618 3.48603 3.49350 Alpha virt. eigenvalues -- 3.52818 3.54429 3.55591 3.55931 3.57875 Alpha virt. eigenvalues -- 3.61599 3.61614 3.63629 3.67389 3.67710 Alpha virt. eigenvalues -- 3.68767 3.72686 3.74351 3.75382 3.76377 Alpha virt. eigenvalues -- 3.77853 3.80692 3.83237 3.86151 3.88000 Alpha virt. eigenvalues -- 3.91135 3.93740 3.94864 3.97630 3.98585 Alpha virt. eigenvalues -- 4.07208 4.12062 4.18459 4.23318 4.25417 Alpha virt. eigenvalues -- 4.31522 4.47936 4.54755 4.58726 4.66280 Alpha virt. eigenvalues -- 4.82170 4.89491 5.29098 14.73295 23.65730 Alpha virt. eigenvalues -- 23.90782 24.00570 24.01202 24.06149 24.09391 Alpha virt. eigenvalues -- 24.11405 24.17142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.222035 -0.169793 -0.055895 -0.087655 -0.024398 -0.442425 2 C -0.169793 5.426407 0.404262 0.456227 0.404740 0.096841 3 H -0.055895 0.404262 0.569475 -0.029753 -0.029505 0.035058 4 H -0.087655 0.456227 -0.029753 0.569547 -0.034884 0.007805 5 H -0.024398 0.404740 -0.029505 -0.034884 0.576843 -0.029187 6 C -0.442425 0.096841 0.035058 0.007805 -0.029187 6.244672 7 C 0.051403 -0.081017 0.005730 -0.024960 0.002779 -0.103356 8 C -0.023962 -0.037167 0.000485 -0.003619 0.002066 0.065277 9 C -0.008987 0.014823 0.000018 0.000646 -0.001750 -0.439186 10 C -0.071808 0.010617 -0.000355 -0.000792 0.017975 0.184781 11 C 0.009278 0.144551 -0.006772 0.025257 -0.019582 -0.079726 12 H 0.016059 -0.005406 -0.000202 0.000285 0.001211 -0.069094 13 H -0.001685 0.000535 -0.000002 0.000014 0.000033 0.037870 14 H 0.001198 -0.000027 0.000000 -0.000001 0.000000 -0.004473 15 H 0.003177 0.000053 -0.000001 0.000001 -0.000001 0.011045 16 H -0.021241 0.000609 -0.000051 0.000111 0.000060 -0.036829 17 B 0.265718 -0.026345 -0.010597 0.007716 0.003541 -0.148242 18 H -0.094587 0.018720 0.000408 0.000054 0.002731 -0.045266 19 H -0.024368 -0.003308 0.000154 -0.000273 0.000013 -0.123626 20 H 0.406519 -0.057798 -0.006707 -0.005701 0.009245 -0.058618 7 8 9 10 11 12 1 C 0.051403 -0.023962 -0.008987 -0.071808 0.009278 0.016059 2 C -0.081017 -0.037167 0.014823 0.010617 0.144551 -0.005406 3 H 0.005730 0.000485 0.000018 -0.000355 -0.006772 -0.000202 4 H -0.024960 -0.003619 0.000646 -0.000792 0.025257 0.000285 5 H 0.002779 0.002066 -0.001750 0.017975 -0.019582 0.001211 6 C -0.103356 0.065277 -0.439186 0.184781 -0.079726 -0.069094 7 C 6.385516 0.223083 0.134907 -0.396693 -0.501098 0.028306 8 C 0.223083 5.431962 0.316100 0.249197 -0.482465 -0.007334 9 C 0.134907 0.316100 5.159713 0.277937 0.313606 0.022403 10 C -0.396693 0.249197 0.277937 5.479386 0.010538 -0.043562 11 C -0.501098 -0.482465 0.313606 0.010538 6.813417 0.395635 12 H 0.028306 -0.007334 0.022403 -0.043562 0.395635 0.584095 13 H -0.008347 0.027109 -0.076653 0.432258 -0.075540 -0.006086 14 H 0.030841 -0.076134 0.432260 -0.075018 0.028202 -0.000452 15 H -0.050588 0.423697 -0.063779 0.026270 -0.013628 0.000105 16 H 0.405657 -0.040811 0.022092 -0.002783 0.009096 -0.000408 17 B 0.040888 0.015417 0.004981 0.042690 0.033299 -0.001329 18 H -0.043529 -0.010390 0.001668 0.019789 0.081558 -0.000934 19 H 0.125589 0.020125 0.003469 -0.009575 -0.047144 -0.000009 20 H -0.008853 0.014289 -0.002430 0.005947 0.003007 -0.000209 13 14 15 16 17 18 1 C -0.001685 0.001198 0.003177 -0.021241 0.265718 -0.094587 2 C 0.000535 -0.000027 0.000053 0.000609 -0.026345 0.018720 3 H -0.000002 0.000000 -0.000001 -0.000051 -0.010597 0.000408 4 H 0.000014 -0.000001 0.000001 0.000111 0.007716 0.000054 5 H 0.000033 0.000000 -0.000001 0.000060 0.003541 0.002731 6 C 0.037870 -0.004473 0.011045 -0.036829 -0.148242 -0.045266 7 C -0.008347 0.030841 -0.050588 0.405657 0.040888 -0.043529 8 C 0.027109 -0.076134 0.423697 -0.040811 0.015417 -0.010390 9 C -0.076653 0.432260 -0.063779 0.022092 0.004981 0.001668 10 C 0.432258 -0.075018 0.026270 -0.002783 0.042690 0.019789 11 C -0.075540 0.028202 -0.013628 0.009096 0.033299 0.081558 12 H -0.006086 -0.000452 0.000105 -0.000408 -0.001329 -0.000934 13 H 0.591265 -0.005686 -0.000425 0.000103 -0.000069 0.000014 14 H -0.005686 0.590473 -0.005620 -0.000427 -0.000459 0.000001 15 H -0.000425 -0.005620 0.590810 -0.006397 -0.000236 -0.000001 16 H 0.000103 -0.000427 -0.006397 0.580186 -0.002263 0.000017 17 B -0.000069 -0.000459 -0.000236 -0.002263 3.825406 0.459687 18 H 0.000014 0.000001 -0.000001 0.000017 0.459687 0.657264 19 H 0.000000 -0.000000 0.000003 -0.000323 0.452585 -0.018879 20 H 0.000029 -0.000004 -0.000079 0.005771 -0.025079 0.003756 19 20 1 C -0.024368 0.406519 2 C -0.003308 -0.057798 3 H 0.000154 -0.006707 4 H -0.000273 -0.005701 5 H 0.000013 0.009245 6 C -0.123626 -0.058618 7 C 0.125589 -0.008853 8 C 0.020125 0.014289 9 C 0.003469 -0.002430 10 C -0.009575 0.005947 11 C -0.047144 0.003007 12 H -0.000009 -0.000209 13 H 0.000000 0.000029 14 H -0.000000 -0.000004 15 H 0.000003 -0.000079 16 H -0.000323 0.005771 17 B 0.452585 -0.025079 18 H -0.018879 0.003756 19 H 0.653864 -0.003133 20 H -0.003133 0.636006 Mulliken charges: 1 1 C 0.051419 2 C -0.597523 3 H 0.124250 4 H 0.119976 5 H 0.118070 6 C 0.896680 7 C -0.216256 8 C -0.106924 9 C -0.111841 10 C -0.156798 11 C -0.641488 12 H 0.086926 13 H 0.085263 14 H 0.085328 15 H 0.085594 16 H 0.087831 17 B 0.062694 18 H -0.032080 19 H -0.025163 20 H 0.084043 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135461 2 C -0.235228 6 C 0.896680 7 C -0.128425 8 C -0.021331 9 C -0.026512 10 C -0.071535 11 C -0.554562 17 B 0.005452 APT charges: 1 1 C -0.216012 2 C 0.100353 3 H -0.026822 4 H -0.029569 5 H -0.007705 6 C -0.032417 7 C -0.040216 8 C -0.028256 9 C -0.042697 10 C -0.019100 11 C -0.058482 12 H 0.043947 13 H 0.027319 14 H 0.032147 15 H 0.027898 16 H 0.033720 17 B 0.612951 18 H -0.168467 19 H -0.175427 20 H -0.033164 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.249177 2 C 0.036258 6 C -0.032417 7 C -0.006496 8 C -0.000358 9 C -0.010550 10 C 0.008219 11 C -0.014535 17 B 0.269056 Electronic spatial extent (au): = 1239.8328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4794 Y= -0.1709 Z= -0.7882 Tot= 0.9382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8943 YY= -53.2537 ZZ= -61.3656 XY= -0.0765 XZ= 1.4717 YZ= -2.5403 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6103 YY= 2.2509 ZZ= -5.8611 XY= -0.0765 XZ= 1.4717 YZ= -2.5403 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2539 YYY= -5.8056 ZZZ= -13.0363 XYY= 7.9661 XXY= 0.7761 XXZ= -4.0941 XZZ= 1.8030 YZZ= -2.0782 YYZ= -4.1814 XYZ= -0.9971 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.9736 YYYY= -378.8561 ZZZZ= -248.7405 XXXY= -4.6801 XXXZ= 13.3382 YYYX= 8.2263 YYYZ= -22.7032 ZZZX= 24.6833 ZZZY= -7.2555 XXYY= -256.2682 XXZZ= -256.6109 YYZZ= -111.6810 XXYZ= -9.3661 YYXZ= 6.8824 ZZXY= 3.3261 N-N= 4.006468317163D+02 E-N=-1.580026534564D+03 KE= 3.348199353497D+02 Exact polarizability: 140.633 -2.239 107.468 -5.012 -3.127 81.340 Approx polarizability: 206.876 -5.720 177.534 -8.402 -11.702 121.509 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 --- -4.9122 -3.2943 -0.0007 -0.0006 -0.0005 4.7092 Low frequencies --- 49.0009 114.3524 195.1186 Diagonal vibrational polarizability: 11.1226098 4.4211747 9.4398280 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 48.9933 114.3514 195.1185 Red. masses -- 2.8709 3.1586 2.0779 Frc consts -- 0.0041 0.0243 0.0466 IR Inten -- 0.1588 0.8294 7.8427 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 -0.02 -0.31 0.21 -0.31 0.10 -0.05 0.44 -0.33 0.12 5 1 -0.06 0.02 0.32 -0.04 0.00 -0.03 -0.16 0.07 0.16 6 6 -0.00 -0.02 -0.03 -0.03 -0.03 -0.13 -0.03 0.06 0.05 7 6 -0.01 0.01 0.12 -0.03 -0.01 -0.10 -0.02 0.05 0.07 8 6 -0.01 0.03 0.15 -0.03 0.03 0.05 -0.02 -0.00 -0.01 9 6 -0.00 0.00 0.03 -0.03 0.05 0.16 -0.06 -0.03 -0.07 10 6 0.00 -0.04 -0.13 -0.02 0.03 0.08 -0.08 -0.00 0.00 11 6 0.00 -0.05 -0.15 -0.02 -0.01 -0.07 -0.07 0.05 0.07 12 1 0.01 -0.08 -0.27 -0.02 -0.02 -0.11 -0.10 0.09 0.09 13 1 0.01 -0.06 -0.23 -0.01 0.05 0.15 -0.11 -0.01 -0.01 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 0.27 -0.03 0.04 0.10 0.00 -0.03 -0.03 16 1 -0.01 0.03 0.21 -0.04 -0.03 -0.14 0.00 0.07 0.10 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 -- 232.9773 234.5452 313.0602 Red. masses -- 1.2838 3.2433 2.6885 Frc consts -- 0.0411 0.1051 0.1552 IR Inten -- 1.5917 5.0107 0.7013 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 0.10 -0.13 0.16 0.01 -0.10 3 1 -0.04 -0.33 0.47 -0.10 0.20 -0.01 0.13 -0.12 -0.21 4 1 -0.24 0.29 -0.20 -0.22 0.21 -0.19 0.36 0.25 -0.11 5 1 0.53 -0.22 -0.27 -0.15 0.00 -0.25 0.19 -0.11 -0.28 6 6 -0.01 0.04 0.01 -0.01 -0.13 0.12 -0.03 -0.07 0.01 7 6 0.01 0.03 0.04 -0.09 -0.06 0.14 -0.08 -0.06 -0.09 8 6 0.00 -0.01 0.01 -0.07 0.04 0.01 -0.08 0.00 -0.02 9 6 -0.02 -0.03 -0.03 0.02 0.04 -0.12 -0.05 0.04 0.09 10 6 -0.05 -0.01 -0.00 0.10 0.00 0.01 -0.01 -0.02 -0.04 11 6 -0.04 0.04 0.03 0.07 -0.09 0.16 -0.01 -0.09 -0.08 12 1 -0.05 0.06 0.05 0.13 -0.13 0.23 0.01 -0.11 -0.12 13 1 -0.07 -0.02 -0.01 0.19 0.03 -0.02 0.04 -0.01 -0.06 14 1 -0.03 -0.07 -0.08 0.04 0.09 -0.29 -0.04 0.11 0.21 15 1 0.03 -0.03 0.02 -0.15 0.09 -0.03 -0.10 0.02 -0.03 16 1 0.03 0.05 0.06 -0.18 -0.08 0.20 -0.13 -0.10 -0.15 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 0.08 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 -0.02 -0.04 0.17 -0.05 -0.10 0.02 0.01 0.15 7 8 9 A A A Frequencies -- 368.8742 413.1940 429.4049 Red. masses -- 1.0372 2.7637 2.7191 Frc consts -- 0.0832 0.2780 0.2954 IR Inten -- 1.4736 0.0100 0.7049 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 -0.01 0.05 -0.03 -0.02 0.01 -0.05 0.12 -0.02 0.20 4 1 -0.02 0.03 -0.02 -0.02 -0.02 -0.02 0.08 -0.04 0.13 5 1 -0.06 -0.01 -0.04 -0.08 -0.04 -0.04 0.32 0.21 0.26 6 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.08 0.02 7 6 0.00 -0.01 -0.02 0.02 -0.03 -0.19 -0.08 -0.06 -0.04 8 6 0.01 -0.01 0.01 0.02 0.04 0.19 -0.10 0.04 0.03 9 6 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.09 0.04 -0.01 10 6 0.00 -0.01 -0.01 0.00 -0.04 -0.19 -0.02 -0.03 -0.04 11 6 0.01 0.00 0.01 -0.00 0.07 0.19 -0.03 -0.09 0.06 12 1 0.01 0.01 0.05 -0.01 0.14 0.43 -0.01 -0.09 0.11 13 1 0.00 -0.01 -0.02 -0.02 -0.10 -0.41 0.07 -0.01 -0.10 14 1 0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.08 0.08 -0.02 15 1 0.01 -0.00 0.03 0.03 0.09 0.43 -0.12 0.07 0.07 16 1 0.01 -0.01 -0.05 0.05 -0.07 -0.42 -0.18 -0.11 -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 -0.15 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 -- 510.0589 549.0180 635.0218 Red. masses -- 3.2463 3.5226 6.4020 Frc consts -- 0.4976 0.6256 1.5211 IR Inten -- 27.0566 1.2848 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 -0.08 -0.04 -0.01 -0.25 0.03 -0.08 -0.01 -0.01 -0.01 5 1 0.04 0.02 0.04 -0.30 -0.09 -0.11 -0.01 -0.04 -0.03 6 6 -0.04 0.07 0.30 0.16 0.03 0.08 -0.02 -0.14 0.03 7 6 0.01 -0.02 0.00 0.02 0.15 -0.01 0.20 -0.23 0.05 8 6 0.02 -0.05 -0.13 -0.02 0.08 -0.07 0.30 0.19 -0.04 9 6 0.05 0.04 0.20 -0.19 0.03 0.05 0.02 0.14 -0.04 10 6 0.03 -0.02 -0.14 -0.10 -0.07 -0.02 -0.22 0.27 -0.06 11 6 0.02 0.01 0.01 -0.05 -0.02 0.02 -0.27 -0.16 0.03 12 1 0.05 -0.07 -0.25 -0.20 0.07 -0.13 -0.14 -0.26 0.06 13 1 0.01 -0.10 -0.46 -0.02 -0.07 -0.15 -0.06 0.33 -0.07 14 1 0.05 0.07 0.32 -0.19 0.00 0.06 -0.05 -0.28 0.07 15 1 0.00 -0.10 -0.44 0.12 -0.05 -0.17 0.17 0.30 -0.05 16 1 0.05 -0.08 -0.27 -0.08 0.09 -0.10 0.05 -0.28 0.08 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 -- 708.2960 744.2322 767.3109 Red. masses -- 1.6290 3.3398 2.0656 Frc consts -- 0.4815 1.0899 0.7165 IR Inten -- 43.1943 5.2403 17.8435 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 0.02 0.00 0.01 -0.04 0.05 0.01 -0.03 0.04 -0.00 5 1 0.01 0.00 0.00 -0.06 0.05 0.03 -0.04 0.01 -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 -0.08 -0.11 0.08 -0.01 -0.04 -0.09 8 6 0.00 -0.03 -0.13 -0.08 -0.14 0.01 -0.02 -0.03 0.03 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 -0.05 0.16 -0.06 -0.01 0.04 0.01 11 6 -0.00 0.01 0.06 -0.04 0.16 0.02 -0.01 0.02 -0.11 12 1 -0.01 0.12 0.49 0.06 0.07 -0.06 0.01 0.04 0.04 13 1 0.00 0.04 0.19 -0.26 0.03 -0.27 -0.07 0.15 0.54 14 1 -0.01 0.14 0.58 0.15 -0.07 -0.14 0.03 0.09 0.44 15 1 0.00 0.05 0.20 -0.25 -0.06 -0.25 -0.05 0.12 0.53 16 1 -0.01 0.11 0.49 0.04 -0.10 -0.02 0.01 -0.00 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 -- 808.0878 853.3043 887.4314 Red. masses -- 1.6319 1.2513 1.7655 Frc consts -- 0.6279 0.5368 0.8192 IR Inten -- 8.1748 0.0068 11.0672 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 -0.07 0.03 -0.07 0.00 0.01 -0.00 -0.31 -0.48 -0.07 5 1 -0.17 -0.17 -0.15 -0.00 -0.00 -0.00 0.16 0.22 0.26 6 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.02 7 6 -0.02 -0.03 0.00 0.00 -0.02 -0.08 -0.01 -0.01 0.03 8 6 -0.04 -0.05 0.01 0.00 -0.02 -0.07 -0.03 -0.02 -0.01 9 6 0.04 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.04 10 6 -0.02 0.06 -0.02 0.00 0.01 0.07 -0.00 0.01 -0.01 11 6 -0.01 0.06 -0.02 -0.00 0.02 0.07 -0.00 0.01 0.03 12 1 -0.01 0.05 -0.04 0.01 -0.12 -0.48 0.01 -0.05 -0.17 13 1 -0.10 0.04 0.03 0.01 -0.11 -0.47 -0.01 0.02 0.05 14 1 0.03 0.00 0.06 -0.00 -0.00 -0.01 0.00 0.07 0.21 15 1 -0.09 0.01 0.05 -0.00 0.11 0.47 -0.04 0.02 0.09 16 1 0.00 -0.02 0.02 -0.01 0.11 0.50 0.00 -0.05 -0.14 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 -- 928.7073 979.8323 982.4709 Red. masses -- 1.4120 1.3840 1.4163 Frc consts -- 0.7175 0.7829 0.8055 IR Inten -- 2.6010 2.2334 37.2504 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 0.11 0.15 0.03 0.03 -0.00 0.01 -0.10 0.04 -0.03 5 1 -0.03 -0.06 -0.07 0.03 -0.01 -0.01 -0.10 0.01 -0.00 6 6 -0.01 -0.01 -0.06 0.00 0.00 0.00 -0.01 -0.00 -0.02 7 6 0.00 0.03 0.09 -0.00 0.02 0.08 -0.00 0.00 0.03 8 6 0.01 0.01 -0.01 -0.00 -0.03 -0.09 0.02 0.01 -0.02 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 0.02 0.08 0.01 -0.01 0.03 11 6 -0.00 0.01 0.10 0.00 -0.02 -0.09 0.00 0.00 -0.01 12 1 0.01 -0.15 -0.52 -0.01 0.11 0.45 -0.01 0.03 0.08 13 1 0.02 0.00 0.03 0.00 -0.10 -0.46 0.01 -0.05 -0.14 14 1 -0.00 0.13 0.55 0.00 -0.00 -0.02 -0.00 0.01 0.07 15 1 0.02 0.01 0.03 -0.01 0.11 0.50 0.02 0.03 0.08 16 1 0.02 -0.10 -0.51 0.01 -0.10 -0.45 -0.01 -0.04 -0.15 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 0.55 -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 -- 998.7106 1016.4913 1037.2412 Red. masses -- 1.3088 4.6604 2.0198 Frc consts -- 0.7691 2.8372 1.2803 IR Inten -- 0.1002 0.6702 2.3418 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 0.01 -0.02 0.00 -0.16 -0.03 -0.07 0.26 0.04 0.11 5 1 0.02 0.01 0.01 -0.14 -0.02 -0.01 0.26 0.06 0.02 6 6 0.01 -0.00 0.00 -0.07 0.03 0.01 0.10 -0.05 -0.00 7 6 0.00 -0.02 -0.03 -0.10 0.28 -0.08 -0.02 0.12 -0.02 8 6 -0.00 0.01 0.08 0.00 0.01 0.01 -0.05 -0.09 0.02 9 6 -0.01 -0.02 -0.09 0.32 -0.05 0.01 0.04 -0.03 0.01 10 6 -0.00 0.03 0.08 0.02 -0.02 0.02 -0.04 0.14 -0.04 11 6 0.01 0.00 -0.04 -0.21 -0.26 0.04 -0.02 -0.05 0.02 12 1 -0.00 0.08 0.26 -0.18 -0.28 0.18 0.08 -0.13 -0.03 13 1 -0.00 -0.11 -0.51 0.04 -0.05 -0.06 -0.03 0.15 -0.01 14 1 -0.01 0.13 0.55 0.34 -0.01 0.05 0.02 -0.11 0.01 15 1 -0.00 -0.12 -0.48 -0.01 0.03 -0.06 0.06 -0.18 0.06 16 1 -0.01 0.04 0.25 -0.06 0.33 0.01 0.02 0.12 -0.06 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 -- 1052.7270 1078.1533 1095.1107 Red. masses -- 1.9058 2.0236 1.4596 Frc consts -- 1.2444 1.3859 1.0313 IR Inten -- 5.8389 16.7977 6.3794 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 0.13 -0.01 0.06 -0.10 0.01 -0.06 -0.28 -0.36 -0.08 5 1 0.17 0.07 0.04 -0.23 -0.22 -0.13 0.06 0.24 0.25 6 6 0.01 -0.03 0.00 0.09 0.05 -0.02 -0.02 -0.01 -0.02 7 6 -0.07 -0.02 0.01 0.04 -0.07 0.02 -0.02 0.01 0.00 8 6 0.05 0.15 -0.04 -0.07 -0.03 0.01 0.02 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 -0.02 -0.13 0.03 0.01 -0.05 0.01 -0.01 0.01 -0.00 11 6 -0.02 0.08 -0.02 -0.08 -0.03 0.02 0.02 -0.00 0.01 12 1 -0.22 0.23 -0.09 -0.33 0.15 -0.09 0.10 -0.07 -0.00 13 1 -0.40 -0.27 0.07 0.08 -0.03 0.02 -0.02 0.00 -0.01 14 1 0.12 -0.13 0.03 0.10 0.36 -0.08 -0.02 -0.10 0.03 15 1 -0.17 0.34 -0.07 -0.30 0.14 -0.03 0.07 -0.03 0.01 16 1 -0.40 -0.14 0.01 0.13 -0.05 -0.02 -0.06 -0.01 -0.01 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 -- 1125.5714 1170.7015 1184.4313 Red. masses -- 1.7368 2.7915 1.1311 Frc consts -- 1.2964 2.2541 0.9349 IR Inten -- 5.7219 22.7407 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 -0.11 0.08 -0.07 -0.22 -0.15 -0.08 0.01 0.01 0.01 5 1 -0.27 -0.23 -0.15 -0.07 0.16 0.15 0.01 0.00 -0.00 6 6 0.03 -0.02 -0.00 0.29 -0.05 -0.01 -0.00 0.00 0.00 7 6 -0.09 0.03 -0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 8 6 0.04 0.03 -0.01 -0.07 -0.06 0.01 0.04 -0.03 0.01 9 6 -0.00 -0.06 0.01 0.04 0.00 -0.00 0.01 0.07 -0.02 10 6 -0.04 0.05 -0.01 -0.06 0.07 -0.02 -0.05 -0.02 0.00 11 6 0.09 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 12 1 0.33 -0.18 0.04 -0.31 0.25 -0.10 0.12 -0.10 0.03 13 1 -0.21 -0.00 -0.00 -0.15 0.04 -0.01 -0.45 -0.16 0.03 14 1 -0.07 -0.44 0.10 0.04 0.02 -0.01 0.11 0.64 -0.15 15 1 0.16 -0.06 0.02 -0.16 0.01 0.00 0.39 -0.31 0.08 16 1 -0.46 -0.11 0.00 -0.32 -0.15 -0.03 -0.18 -0.07 0.01 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 -- 1199.3074 1208.9110 1247.4324 Red. masses -- 1.3969 1.1664 1.3614 Frc consts -- 1.1838 1.0044 1.2482 IR Inten -- 2.8119 1.0381 39.0795 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 -0.14 -0.10 -0.06 0.04 0.02 0.02 -0.05 0.01 -0.04 5 1 -0.09 -0.00 0.03 0.02 -0.01 -0.02 -0.07 -0.01 0.03 6 6 -0.08 -0.04 -0.03 -0.01 0.01 0.01 -0.06 -0.04 -0.01 7 6 -0.00 0.02 0.00 -0.06 -0.02 0.00 0.00 0.02 0.00 8 6 0.02 0.01 -0.00 0.04 -0.03 0.01 0.01 0.02 -0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 10 6 0.04 -0.01 0.00 0.05 0.01 -0.00 0.02 -0.01 0.00 11 6 -0.03 0.03 -0.00 -0.05 0.03 -0.01 -0.02 0.02 -0.00 12 1 -0.08 0.05 -0.04 -0.36 0.28 -0.07 0.01 -0.01 -0.03 13 1 0.12 0.02 -0.00 0.49 0.17 -0.03 -0.00 -0.02 0.00 14 1 0.01 0.08 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.01 15 1 0.18 -0.11 0.02 0.37 -0.29 0.07 0.07 -0.03 0.01 16 1 0.08 0.05 -0.04 -0.46 -0.17 0.04 0.15 0.07 -0.04 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 -- 1321.1716 1354.6305 1381.2525 Red. masses -- 3.2800 1.7247 1.3647 Frc consts -- 3.3732 1.8647 1.5340 IR Inten -- 3.9294 2.8093 1.1896 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 0.04 -0.14 0.02 -0.04 0.08 -0.01 0.02 0.19 -0.02 5 1 0.13 0.13 0.09 -0.11 -0.09 -0.07 -0.01 -0.06 -0.00 6 6 -0.01 0.26 -0.07 0.01 -0.02 0.00 0.03 0.07 -0.02 7 6 -0.13 -0.07 0.02 -0.12 -0.02 0.00 0.03 0.01 -0.00 8 6 0.13 -0.09 0.02 0.05 -0.03 0.01 0.03 -0.04 0.01 9 6 0.02 0.12 -0.03 0.02 0.12 -0.03 -0.00 -0.02 0.01 10 6 -0.13 -0.08 0.02 -0.06 -0.01 0.00 -0.05 -0.02 0.00 11 6 0.08 -0.09 0.03 0.11 -0.06 0.02 -0.02 0.01 -0.00 12 1 0.20 -0.20 0.04 -0.41 0.35 -0.09 0.21 -0.17 0.04 13 1 0.37 0.09 -0.02 -0.16 -0.04 0.01 0.24 0.09 -0.02 14 1 -0.02 -0.15 0.03 -0.05 -0.29 0.07 0.03 0.19 -0.04 15 1 -0.22 0.18 -0.04 0.14 -0.09 0.02 -0.22 0.16 -0.04 16 1 -0.11 -0.06 -0.01 0.45 0.20 -0.03 -0.32 -0.11 0.03 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 -- 1415.0606 1483.8633 1498.2271 Red. masses -- 1.2087 2.1207 1.0510 Frc consts -- 1.4260 2.7512 1.3900 IR Inten -- 2.9143 6.8199 5.3547 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 0.43 0.37 -0.00 0.03 0.04 -0.01 0.46 -0.44 0.27 5 1 0.36 0.24 0.36 -0.04 0.04 0.06 -0.03 -0.25 -0.39 6 6 0.01 -0.01 0.00 -0.03 -0.15 0.04 -0.01 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.07 0.07 -0.02 0.01 0.01 -0.00 8 6 -0.01 0.00 -0.00 0.14 -0.03 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 0.00 0.00 -0.00 -0.14 0.02 -0.01 0.01 0.01 -0.00 11 6 0.01 -0.01 0.00 0.10 0.04 -0.01 0.01 -0.01 0.00 12 1 -0.07 0.05 -0.02 -0.10 0.21 -0.05 -0.04 0.02 -0.01 13 1 -0.05 -0.02 0.00 0.35 0.21 -0.05 -0.04 -0.01 0.00 14 1 -0.01 -0.06 0.01 0.10 0.59 -0.14 -0.01 0.01 -0.00 15 1 0.04 -0.04 0.01 -0.28 0.33 -0.08 -0.04 0.03 -0.01 16 1 0.04 0.01 -0.00 0.11 0.15 -0.03 -0.06 -0.01 0.00 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 -- 1503.5321 1524.5086 1614.3588 Red. masses -- 1.0720 1.9415 4.9900 Frc consts -- 1.4278 2.6585 7.6622 IR Inten -- 12.3580 9.2872 0.9480 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 -0.22 -0.33 0.05 0.15 0.02 0.04 0.01 -0.01 0.00 5 1 0.60 -0.16 -0.25 -0.18 -0.00 -0.00 -0.04 -0.01 -0.01 6 6 0.02 -0.02 0.00 0.12 -0.02 0.01 -0.03 -0.25 0.06 7 6 -0.02 -0.01 0.00 -0.09 -0.08 0.02 0.12 0.15 -0.03 8 6 -0.00 0.01 -0.00 -0.07 0.11 -0.03 0.02 -0.20 0.05 9 6 0.01 -0.01 0.00 0.08 -0.03 0.01 0.06 0.34 -0.08 10 6 -0.02 -0.01 0.00 -0.10 -0.07 0.02 -0.09 -0.19 0.04 11 6 -0.01 0.02 -0.00 -0.06 0.10 -0.02 -0.08 0.19 -0.05 12 1 0.03 -0.01 -0.01 0.39 -0.24 0.06 0.33 -0.12 0.03 13 1 0.08 0.03 -0.00 0.43 0.11 -0.02 0.23 -0.09 0.02 14 1 0.02 0.02 -0.01 0.11 0.02 -0.00 -0.08 -0.51 0.12 15 1 0.05 -0.02 0.01 0.36 -0.22 0.05 -0.23 -0.02 0.00 16 1 0.09 0.03 -0.01 0.44 0.11 -0.02 -0.28 0.00 -0.00 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 -- 1633.3265 2575.0011 2651.5202 Red. masses -- 5.2292 1.0526 1.1284 Frc consts -- 8.2193 4.1120 4.6743 IR Inten -- 0.8171 105.1597 108.3471 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 -0.04 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 0.01 0.00 -0.00 0.00 -0.00 0.01 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 0.29 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.27 0.11 -0.03 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 -0.29 -0.04 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.26 -0.10 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.23 0.28 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.32 0.19 -0.04 -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 0.24 -0.30 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.32 -0.21 0.05 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 0.58 -0.48 0.11 0.47 -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 -- 3020.3758 3043.9199 3076.8822 Red. masses -- 1.0367 1.0838 1.1007 Frc consts -- 5.5720 5.9167 6.1395 IR Inten -- 38.7656 9.3505 26.9516 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 -0.22 0.17 0.66 -0.01 0.01 0.02 0.18 -0.16 -0.60 5 1 -0.03 0.37 -0.28 0.01 -0.17 0.12 -0.03 0.15 -0.09 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 -0.01 -0.01 0.00 0.01 0.01 -0.00 -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 0.00 -0.00 0.00 0.01 -0.02 0.01 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 -- 3089.5055 3157.7066 3164.6382 Red. masses -- 1.1001 1.0859 1.0875 Frc consts -- 6.1869 6.3792 6.4171 IR Inten -- 31.3700 2.5913 0.4030 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 0.08 -0.08 -0.22 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 -0.04 0.68 -0.49 0.00 -0.00 0.00 0.00 -0.01 0.01 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 0.02 -0.05 0.01 -0.02 0.04 -0.01 8 6 0.00 -0.00 -0.00 0.03 0.04 -0.01 -0.00 -0.00 0.00 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 0.01 -0.02 0.01 0.02 -0.05 0.01 11 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 12 1 -0.03 -0.03 0.01 -0.05 -0.07 0.02 -0.15 -0.18 0.04 13 1 -0.00 0.01 -0.00 -0.10 0.26 -0.06 -0.23 0.61 -0.15 14 1 -0.00 0.00 -0.00 0.37 -0.06 0.02 0.45 -0.07 0.02 15 1 0.00 0.00 -0.00 -0.35 -0.43 0.10 0.03 0.04 -0.01 16 1 0.00 -0.01 0.00 -0.23 0.61 -0.14 0.18 -0.48 0.11 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 -- 3173.8886 3184.3716 3191.7377 Red. masses -- 1.0916 1.0942 1.0947 Frc consts -- 6.4789 6.5370 6.5708 IR Inten -- 16.4239 21.0064 7.8114 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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 0.03 -0.02 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.02 -0.04 0.01 0.01 -0.02 0.00 -0.00 0.01 -0.00 8 6 -0.03 -0.04 0.01 -0.03 -0.04 0.01 0.01 0.01 -0.00 9 6 0.03 -0.00 0.00 -0.05 0.01 -0.00 0.03 -0.00 0.00 10 6 0.01 -0.04 0.01 -0.00 0.01 -0.00 0.02 -0.04 0.01 11 6 0.01 0.02 -0.00 -0.03 -0.03 0.01 -0.04 -0.05 0.01 12 1 -0.16 -0.20 0.05 0.31 0.37 -0.09 0.50 0.60 -0.14 13 1 -0.17 0.44 -0.11 0.03 -0.10 0.02 -0.16 0.42 -0.10 14 1 -0.39 0.06 -0.02 0.61 -0.10 0.03 -0.33 0.05 -0.01 15 1 0.36 0.43 -0.10 0.35 0.42 -0.10 -0.13 -0.15 0.03 16 1 -0.16 0.42 -0.10 -0.08 0.21 -0.05 0.03 -0.07 0.02 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 -- 536.384705 1521.034405 1743.656500 X 0.999838 0.014876 0.010130 Y -0.014724 0.999780 -0.014953 Z -0.010350 0.014801 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 0.04967 Rotational constants (GHZ): 3.36464 1.18652 1.03503 Zero-point vibrational energy 437705.0 (Joules/Mol) 104.61400 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.49 164.53 280.73 335.20 337.46 (Kelvin) 450.42 530.73 594.49 617.82 733.86 789.91 913.65 1019.08 1070.78 1103.99 1162.66 1227.71 1276.82 1336.20 1409.76 1413.56 1436.92 1462.50 1492.36 1514.64 1551.22 1575.62 1619.45 1684.38 1704.13 1725.54 1739.35 1794.78 1900.87 1949.01 1987.31 2035.96 2134.95 2155.61 2163.25 2193.43 2322.70 2349.99 3704.85 3814.95 4345.65 4379.52 4426.95 4445.11 4543.24 4553.21 4566.52 4581.60 4592.20 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= 0.133145 Sum of electronic and zero-point Energies= -336.238075 Sum of electronic and thermal Energies= -336.229268 Sum of electronic and thermal Enthalpies= -336.228323 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 91.174 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 22.216 Vibration 1 0.595 1.978 4.858 Vibration 2 0.607 1.938 3.194 Vibration 3 0.636 1.847 2.179 Vibration 4 0.654 1.790 1.856 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 0.572236D-61 -61.242425 -141.015895 Total V=0 0.275534D+16 15.440175 35.552316 Vib (Bot) 0.265698D-74 -74.575612 -171.716693 Vib (Bot) 1 0.421981D+01 0.625293 1.439791 Vib (Bot) 2 0.178938D+01 0.252703 0.581871 Vib (Bot) 3 0.102380D+01 0.010217 0.023525 Vib (Bot) 4 0.844289D+00 -0.073509 -0.169260 Vib (Bot) 5 0.838061D+00 -0.076724 -0.176664 Vib (Bot) 6 0.602937D+00 -0.219728 -0.505942 Vib (Bot) 7 0.493931D+00 -0.306333 -0.705359 Vib (Bot) 8 0.427156D+00 -0.369414 -0.850606 Vib (Bot) 9 0.405956D+00 -0.391521 -0.901511 Vib (Bot) 10 0.319335D+00 -0.495753 -1.141513 Vib (Bot) 11 0.286111D+00 -0.543465 -1.251375 Vib (V=0) 0.127935D+03 2.106988 4.851519 Vib (V=0) 1 0.474933D+01 0.676633 1.558004 Vib (V=0) 2 0.235793D+01 0.372530 0.857783 Vib (V=0) 3 0.163937D+01 0.214678 0.494315 Vib (V=0) 4 0.148124D+01 0.170624 0.392877 Vib (V=0) 5 0.147588D+01 0.169052 0.389256 Vib (V=0) 6 0.128328D+01 0.108323 0.249422 Vib (V=0) 7 0.120283D+01 0.080204 0.184676 Vib (V=0) 8 0.115762D+01 0.063565 0.146365 Vib (V=0) 9 0.114405D+01 0.058445 0.134574 Vib (V=0) 10 0.109327D+01 0.038729 0.089178 Vib (V=0) 11 0.107607D+01 0.031842 0.073318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504433D+08 7.702803 17.736360 Rotational 0.426957D+06 5.630384 12.964438 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016329 0.000003009 -0.000008992 2 6 0.000007262 -0.000008695 0.000000039 3 1 -0.000001789 -0.000000966 0.000001362 4 1 -0.000002380 -0.000002458 -0.000002397 5 1 0.000002668 0.000005323 0.000009809 6 6 -0.000024552 0.000004259 0.000023989 7 6 -0.000006790 0.000012303 -0.000008270 8 6 0.000010292 -0.000007567 -0.000001651 9 6 0.000000020 -0.000005790 0.000007939 10 6 -0.000002278 0.000028445 0.000002463 11 6 0.000005474 -0.000027813 -0.000026607 12 1 -0.000000611 0.000002860 0.000002909 13 1 0.000000310 0.000000432 -0.000000002 14 1 0.000000339 -0.000001720 -0.000000194 15 1 0.000000233 0.000000993 0.000001138 16 1 0.000002685 -0.000003751 0.000001988 17 5 -0.000007516 0.000001650 -0.000025314 18 1 -0.000006022 0.000001647 0.000016120 19 1 0.000006326 -0.000005068 0.000003342 20 1 -0.000000001 0.000002908 0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028445 RMS 0.000009861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022857 RMS 0.000005488 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 0.00261 0.00656 0.01534 0.01677 Eigenvalues --- 0.01713 0.02026 0.02113 0.02312 0.02435 Eigenvalues --- 0.02611 0.02790 0.02856 0.03408 0.03616 Eigenvalues --- 0.04523 0.04631 0.05708 0.08484 0.08801 Eigenvalues --- 0.10167 0.10927 0.11503 0.11823 0.12052 Eigenvalues --- 0.12362 0.12703 0.13081 0.15442 0.16433 Eigenvalues --- 0.18449 0.19179 0.19586 0.20656 0.23759 Eigenvalues --- 0.23947 0.25004 0.26604 0.28223 0.29414 Eigenvalues --- 0.32825 0.32998 0.33284 0.34161 0.35247 Eigenvalues --- 0.35463 0.35538 0.35729 0.36143 0.40670 Eigenvalues --- 0.40772 0.45336 0.45804 0.50186 Angle between quadratic step and forces= 61.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038768 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89380 0.00001 0.00000 0.00003 0.00003 2.89383 R2 2.89343 0.00001 0.00000 0.00005 0.00005 2.89348 R3 2.95422 -0.00000 0.00000 -0.00001 -0.00001 2.95421 R4 2.06447 0.00000 0.00000 -0.00001 -0.00001 2.06447 R5 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R6 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 R7 2.06289 0.00000 0.00000 0.00001 0.00001 2.06289 R8 2.65059 0.00000 0.00000 0.00003 0.00003 2.65062 R9 2.64806 -0.00001 0.00000 -0.00004 -0.00004 2.64802 R10 2.62276 -0.00001 0.00000 -0.00003 -0.00003 2.62273 R11 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R12 2.63119 0.00000 0.00000 0.00002 0.00002 2.63121 R13 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R14 2.62689 -0.00001 0.00000 -0.00003 -0.00003 2.62686 R15 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R16 2.62834 -0.00000 0.00000 -0.00000 -0.00000 2.62834 R17 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R18 2.04543 0.00000 0.00000 0.00001 0.00001 2.04544 R19 2.25533 0.00001 0.00000 0.00005 0.00005 2.25538 R20 2.25158 0.00000 0.00000 -0.00001 -0.00001 2.25158 A1 2.01178 0.00001 0.00000 0.00000 0.00000 2.01178 A2 2.05383 -0.00000 0.00000 -0.00001 -0.00001 2.05382 A3 1.91590 -0.00000 0.00000 -0.00004 -0.00004 1.91586 A4 1.63260 -0.00000 0.00000 -0.00010 -0.00010 1.63250 A5 1.86923 0.00000 0.00000 0.00001 0.00001 1.86923 A6 1.95959 0.00001 0.00000 0.00015 0.00015 1.95973 A7 1.91946 0.00000 0.00000 0.00001 0.00001 1.91947 A8 1.94986 -0.00001 0.00000 -0.00007 -0.00007 1.94980 A9 1.95741 0.00002 0.00000 0.00011 0.00011 1.95752 A10 1.88135 0.00000 0.00000 0.00000 0.00000 1.88136 A11 1.86511 -0.00001 0.00000 -0.00002 -0.00002 1.86509 A12 1.88708 -0.00001 0.00000 -0.00005 -0.00005 1.88703 A13 2.09455 -0.00001 0.00000 -0.00006 -0.00006 2.09449 A14 2.12845 0.00001 0.00000 0.00005 0.00005 2.12849 A15 2.05895 -0.00000 0.00000 0.00000 0.00000 2.05895 A16 2.11435 -0.00000 0.00000 -0.00001 -0.00001 2.11435 A17 2.07892 -0.00000 0.00000 -0.00003 -0.00003 2.07889 A18 2.08982 0.00000 0.00000 0.00004 0.00004 2.08986 A19 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09657 A20 2.09033 0.00000 0.00000 0.00001 0.00001 2.09034 A21 2.09628 0.00000 0.00000 -0.00001 -0.00001 2.09627 A22 2.08608 -0.00000 0.00000 0.00001 0.00001 2.08608 A23 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09835 A24 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A25 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A26 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A27 2.08774 -0.00000 0.00000 -0.00000 -0.00000 2.08774 A28 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A29 2.09139 -0.00000 0.00000 -0.00001 -0.00001 2.09138 A30 2.08163 -0.00000 0.00000 0.00000 0.00000 2.08163 A31 2.08753 -0.00002 0.00000 -0.00026 -0.00026 2.08727 A32 2.10817 0.00002 0.00000 0.00019 0.00019 2.10836 A33 2.08449 0.00001 0.00000 0.00008 0.00008 2.08457 D1 -3.08314 0.00000 0.00000 0.00011 0.00011 -3.08303 D2 -0.99474 -0.00000 0.00000 0.00008 0.00008 -0.99466 D3 1.12718 -0.00000 0.00000 0.00005 0.00005 1.12723 D4 1.29859 0.00000 0.00000 0.00024 0.00024 1.29884 D5 -2.89619 0.00000 0.00000 0.00021 0.00021 -2.89598 D6 -0.77427 0.00000 0.00000 0.00018 0.00018 -0.77409 D7 -0.97114 0.00000 0.00000 0.00008 0.00008 -0.97105 D8 1.11727 -0.00000 0.00000 0.00005 0.00005 1.11732 D9 -3.04400 -0.00000 0.00000 0.00002 0.00002 -3.04398 D10 2.54228 0.00000 0.00000 -0.00044 -0.00044 2.54184 D11 -0.65402 -0.00000 0.00000 -0.00060 -0.00060 -0.65462 D12 -1.59515 -0.00000 0.00000 -0.00052 -0.00052 -1.59567 D13 1.49173 -0.00001 0.00000 -0.00068 -0.00068 1.49105 D14 0.40512 0.00000 0.00000 -0.00040 -0.00040 0.40472 D15 -2.79118 -0.00000 0.00000 -0.00056 -0.00056 -2.79174 D16 0.54913 0.00000 0.00000 0.00019 0.00019 0.54932 D17 -2.67606 0.00001 0.00000 0.00035 0.00035 -2.67571 D18 -1.56309 -0.00000 0.00000 0.00026 0.00026 -1.56283 D19 1.49491 0.00000 0.00000 0.00042 0.00042 1.49533 D20 2.79845 -0.00000 0.00000 0.00027 0.00027 2.79872 D21 -0.42673 0.00000 0.00000 0.00042 0.00042 -0.42630 D22 3.11973 -0.00000 0.00000 -0.00017 -0.00017 3.11956 D23 -0.03591 0.00000 0.00000 -0.00004 -0.00004 -0.03595 D24 0.03070 -0.00000 0.00000 -0.00002 -0.00002 0.03068 D25 -3.12495 0.00000 0.00000 0.00012 0.00012 -3.12483 D26 -3.11836 -0.00000 0.00000 -0.00010 -0.00010 -3.11845 D27 0.03744 0.00000 0.00000 0.00017 0.00017 0.03761 D28 -0.03040 -0.00001 0.00000 -0.00026 -0.00026 -0.03066 D29 3.12539 0.00000 0.00000 0.00001 0.00001 3.12541 D30 -0.01400 0.00001 0.00000 0.00017 0.00017 -0.01383 D31 3.12597 0.00000 0.00000 0.00009 0.00009 3.12606 D32 -3.14145 0.00000 0.00000 0.00003 0.00003 -3.14142 D33 -0.00148 -0.00000 0.00000 -0.00005 -0.00005 -0.00153 D34 -0.00380 -0.00000 0.00000 -0.00005 -0.00005 -0.00385 D35 3.13961 -0.00000 0.00000 -0.00003 -0.00003 3.13958 D36 3.13941 0.00000 0.00000 0.00003 0.00003 3.13945 D37 -0.00036 0.00000 0.00000 0.00005 0.00005 -0.00030 D38 0.00402 -0.00001 0.00000 -0.00022 -0.00022 0.00380 D39 -3.13653 0.00000 0.00000 0.00003 0.00003 -3.13650 D40 -3.13939 -0.00001 0.00000 -0.00024 -0.00024 -3.13963 D41 0.00324 0.00000 0.00000 0.00001 0.00001 0.00326 D42 0.01354 0.00001 0.00000 0.00038 0.00038 0.01392 D43 3.14101 0.00000 0.00000 0.00011 0.00011 3.14112 D44 -3.12909 0.00000 0.00000 0.00013 0.00013 -3.12897 D45 -0.00162 -0.00000 0.00000 -0.00014 -0.00014 -0.00176 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-2.314819D-08 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) 1.5311 -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) 1.0938 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4026 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4013 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3879 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0843 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3924 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0837 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3901 -DE/DX = 0.0 ! ! R15 R(9,14) 1.0834 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3909 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0824 -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) 115.2667 -DE/DX = 0.0 ! ! A2 A(2,1,17) 117.676 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.7728 -DE/DX = 0.0 ! ! A4 A(6,1,17) 93.5409 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.0989 -DE/DX = 0.0 ! ! A6 A(17,1,20) 112.276 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9771 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.719 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.1513 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.7936 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.8629 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1216 -DE/DX = 0.0 ! ! A13 A(1,6,7) 120.0088 -DE/DX = 0.0 ! ! A14 A(1,6,11) 121.951 -DE/DX = 0.0 ! ! A15 A(7,6,11) 117.9689 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.1435 -DE/DX = 0.0 ! ! A17 A(6,7,16) 119.1135 -DE/DX = 0.0 ! ! A18 A(8,7,16) 119.7381 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.125 -DE/DX = 0.0 ! ! A20 A(7,8,15) 119.7669 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.108 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.5235 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.227 -DE/DX = 0.0 ! ! A24 A(10,9,14) 120.2494 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.3166 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.0645 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.6189 -DE/DX = 0.0 ! ! A28 A(6,11,10) 120.8985 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.8278 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.2687 -DE/DX = 0.0 ! ! A31 A(1,17,18) 119.6067 -DE/DX = 0.0 ! ! A32 A(1,17,19) 120.7893 -DE/DX = 0.0 ! ! A33 A(18,17,19) 119.4323 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.6508 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -56.9942 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 64.5828 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 74.4039 -DE/DX = 0.0 ! ! D5 D(17,1,2,4) -165.9394 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -44.3625 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -55.642 -DE/DX = 0.0 ! ! D8 D(20,1,2,4) 64.0146 -DE/DX = 0.0 ! ! D9 D(20,1,2,5) -174.4084 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 145.662 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -37.4725 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -91.3956 -DE/DX = 0.0 ! ! D13 D(17,1,6,11) 85.47 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 23.2115 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) -159.923 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) 31.4626 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) -153.3267 -DE/DX = 0.0 ! ! D18 D(6,1,17,18) -89.5585 -DE/DX = 0.0 ! ! D19 D(6,1,17,19) 85.6523 -DE/DX = 0.0 ! ! D20 D(20,1,17,18) 160.3396 -DE/DX = 0.0 ! ! D21 D(20,1,17,19) -24.4497 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 178.7475 -DE/DX = 0.0 ! ! D23 D(1,6,7,16) -2.0577 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 1.7587 -DE/DX = 0.0 ! ! D25 D(11,6,7,16) -179.0465 -DE/DX = 0.0 ! ! D26 D(1,6,11,10) -178.6687 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 2.145 -DE/DX = 0.0 ! ! D28 D(7,6,11,10) -1.7418 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) 179.0719 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.8023 -DE/DX = 0.0 ! ! D31 D(6,7,8,15) 179.1051 -DE/DX = 0.0 ! ! D32 D(16,7,8,9) -179.9921 -DE/DX = 0.0 ! ! D33 D(16,7,8,15) -0.0847 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) -0.2177 -DE/DX = 0.0 ! ! D35 D(7,8,9,14) 179.8866 -DE/DX = 0.0 ! ! D36 D(15,8,9,10) 179.8752 -DE/DX = 0.0 ! ! D37 D(15,8,9,14) -0.0205 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.2304 -DE/DX = 0.0 ! ! D39 D(8,9,10,13) -179.7099 -DE/DX = 0.0 ! ! D40 D(14,9,10,11) -179.8739 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) 0.1858 -DE/DX = 0.0 ! ! D42 D(9,10,11,6) 0.7756 -DE/DX = 0.0 ! ! D43 D(9,10,11,12) 179.9664 -DE/DX = 0.0 ! ! D44 D(13,10,11,6) -179.2838 -DE/DX = 0.0 ! ! D45 D(13,10,11,12) -0.093 -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 0.369130D+00 0.938235D+00 0.312961D+01 x -0.202485D+00 -0.514665D+00 -0.171674D+01 y 0.308541D+00 0.784232D+00 0.261592D+01 z -0.771669D-02 -0.196139D-01 -0.654248D-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 0.162727D+02 0.181058D+02 aniso 0.526193D+02 0.779737D+01 0.867575D+01 xx 0.134526D+03 0.199348D+02 0.221804D+02 yx -0.304920D+01 -0.451845D+00 -0.502745D+00 yy 0.823813D+02 0.122077D+02 0.135828D+02 zx 0.129815D+02 0.192367D+01 0.214037D+01 zy -0.773229D+01 -0.114581D+01 -0.127488D+01 zz 0.112533D+03 0.166757D+02 0.185542D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05581035 0.00641443 -0.02802653 6 2.17747285 -1.90850335 0.42554152 1 3.86980469 -1.34598409 -0.61512588 1 2.67926679 -2.03444375 2.42676153 1 1.67270391 -3.79836213 -0.22954498 6 -2.38418461 -0.48089073 1.44875705 6 -3.83854785 1.55830671 2.31600189 6 -6.08248623 1.16797931 3.61647729 6 -6.94593804 -1.27839967 4.05561787 6 -5.54934878 -3.32164633 3.17515780 6 -3.30056797 -2.92893519 1.87248514 1 -2.23821124 -4.54316242 1.20207742 1 -6.21048081 -5.23246496 3.49991568 1 -8.69543076 -1.58678649 5.07348332 1 -7.15895433 2.77396151 4.29152437 1 -3.17705669 3.46851516 1.98082215 5 -1.30401257 -0.04771614 -2.65011953 1 -1.51804755 -2.00267873 -3.75413021 1 -2.26952262 1.80656621 -3.48621768 1 0.70398268 1.89993261 0.47844215 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.369130D+00 0.938235D+00 0.312961D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.369130D+00 0.938235D+00 0.312961D+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 0.162727D+02 0.181058D+02 aniso 0.526193D+02 0.779737D+01 0.867575D+01 xx 0.120387D+03 0.178396D+02 0.198492D+02 yx -0.553444D+00 -0.820119D-01 -0.912505D-01 yy 0.107605D+03 0.159453D+02 0.177416D+02 zx -0.287048D+02 -0.425362D+01 -0.473279D+01 zy -0.230917D+01 -0.342184D+00 -0.380731D+00 zz 0.101449D+03 0.150332D+02 0.167267D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\12-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,0.0301821443,0.002 4060863,0.0136733587\C,0.2016688055,0.4385597749,1.4715297178\H,1.2634 690068,0.4828950545,1.7254772021\H,-0.2265207361,1.4289962159,1.650756 7592\H,-0.2615249642,-0.2627271929,2.1681705317\C,-1.4136272799,-0.022 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QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 56 minutes 36.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 33.7 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 12 16:36:32 2025.