Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395862/Gau-72633.inp" -scrdir="/scratch/webmo-1704971/395862/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 72634. 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 1-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq ------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=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=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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 anti-Markovnikov BH3 styrene TS -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 9 B16 2 A15 3 D14 0 B 8 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 19 A18 1 D17 0 Variables: B1 1.38964 B2 1.39305 B3 1.38769 B4 1.39957 B5 1.3907 B6 1.08445 B7 1.47357 B8 1.68362 B9 1.07788 B10 1.07844 B11 1.07989 B12 1.08336 B13 1.08376 B14 1.08328 B15 1.08369 B16 1.92178 B17 1.75603 B18 1.19784 B19 1.19361 A1 119.35819 A2 120.44538 A3 120.78506 A4 120.18419 A5 119.62556 A6 118.47503 A7 119.73927 A8 118.58459 A9 118.22966 A10 117.66655 A11 119.75665 A12 119.57791 A13 120.35904 A14 120.16679 A15 106.61412 A16 123.0457 A17 74.0125 A18 122.56592 D1 -0.02089 D2 -0.6687 D3 0.41373 D4 179.73189 D5 179.28248 D6 -137.43279 D7 152.75597 D8 -11.38904 D9 3.27883 D10 -177.83705 D11 179.99366 D12 179.96724 D13 -179.58296 D14 -48.18958 D15 -38.5875 D16 -38.94805 D17 118.03262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0837 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3877 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0838 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3996 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0834 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3991 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4736 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.6836 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(8,18) 1.756 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0779 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0784 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2588 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1978 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.1936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1842 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.1668 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.649 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3582 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.359 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.2813 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4454 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.9734 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.5779 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7851 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.4471 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.7567 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.2241 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.3006 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.475 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9967 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.6256 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.3776 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 119.7393 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 117.6666 calculate D2E/DX2 analytically ! ! A21 A(5,8,18) 121.4955 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 111.3992 calculate D2E/DX2 analytically ! ! A23 A(9,8,18) 67.7976 calculate D2E/DX2 analytically ! ! A24 A(12,8,18) 108.8545 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 118.5846 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 118.2297 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 121.1929 calculate D2E/DX2 analytically ! ! A28 A(8,18,17) 123.9852 calculate D2E/DX2 analytically ! ! A29 A(8,18,19) 103.7484 calculate D2E/DX2 analytically ! ! A30 A(8,18,20) 108.5414 calculate D2E/DX2 analytically ! ! A31 A(17,18,19) 95.0078 calculate D2E/DX2 analytically ! ! A32 A(17,18,20) 104.0494 calculate D2E/DX2 analytically ! ! A33 A(19,18,20) 122.5659 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.4137 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.9672 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.583 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -0.0294 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.125 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.7319 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.8717 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) -0.2714 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0209 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.3141 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -179.5748 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) -0.2397 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.6687 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 178.1123 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.9937 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) -1.2253 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.9402 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -178.8794 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -177.837 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 2.3433 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.546 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.5967 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 179.2825 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -0.5748 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 42.3864 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) -176.902 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,18) -38.3859 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,9) -137.4328 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,12) 3.2788 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,18) 141.7949 calculate D2E/DX2 analytically ! ! D31 D(5,8,9,10) 152.756 calculate D2E/DX2 analytically ! ! D32 D(5,8,9,11) -11.389 calculate D2E/DX2 analytically ! ! D33 D(12,8,9,10) 9.7943 calculate D2E/DX2 analytically ! ! D34 D(12,8,9,11) -154.3507 calculate D2E/DX2 analytically ! ! D35 D(18,8,9,10) -92.6182 calculate D2E/DX2 analytically ! ! D36 D(18,8,9,11) 103.2368 calculate D2E/DX2 analytically ! ! D37 D(5,8,18,17) 97.7788 calculate D2E/DX2 analytically ! ! D38 D(5,8,18,19) -8.083 calculate D2E/DX2 analytically ! ! D39 D(5,8,18,20) -139.8841 calculate D2E/DX2 analytically ! ! D40 D(9,8,18,17) -14.4485 calculate D2E/DX2 analytically ! ! D41 D(9,8,18,19) -120.3103 calculate D2E/DX2 analytically ! ! D42 D(9,8,18,20) 107.8887 calculate D2E/DX2 analytically ! ! D43 D(12,8,18,17) -120.5328 calculate D2E/DX2 analytically ! ! D44 D(12,8,18,19) 133.6054 calculate D2E/DX2 analytically ! ! D45 D(12,8,18,20) 1.8044 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. 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 1.389644 3 6 0 1.214144 0.000000 2.072612 4 6 0 2.413533 -0.000436 1.374651 5 6 0 2.427950 -0.014916 -0.024769 6 6 0 1.202110 -0.008681 -0.699219 7 1 0 1.191511 -0.013015 -1.783606 8 6 0 3.667716 -0.040231 -0.820860 9 6 0 4.940147 -1.038743 -0.353438 10 1 0 5.619685 -1.396440 -1.109821 11 1 0 4.895576 -1.499740 0.620484 12 1 0 3.574257 0.001793 -1.895881 13 1 0 3.348114 0.030647 1.921707 14 1 0 1.225813 0.011238 3.156246 15 1 0 -0.934708 0.007284 1.937153 16 1 0 -0.936893 0.006820 -0.544573 17 1 0 6.060439 0.383856 0.290306 18 5 0 5.086638 0.874932 -0.338380 19 1 0 4.697226 1.542435 0.576830 20 1 0 5.582058 1.349941 -1.314919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389644 0.000000 3 C 2.402054 1.393051 0.000000 4 C 2.777554 2.413579 1.387690 0.000000 5 C 2.428122 2.809934 2.423336 1.399569 0.000000 6 C 1.390702 2.410081 2.771870 2.401780 1.399144 7 H 2.145022 3.389599 3.856306 3.386455 2.149951 8 C 3.758666 4.282533 3.793918 2.528800 1.473575 9 C 5.060529 5.340634 4.565939 3.232360 2.732651 10 H 5.895982 6.306998 5.611302 4.289619 3.643229 11 H 5.157605 5.177595 4.232120 2.996201 2.951311 12 H 4.045946 4.854893 4.617258 3.470398 2.194392 13 H 3.860539 3.390265 2.139519 1.083365 2.153497 14 H 3.385946 2.150262 1.083756 2.141237 3.400688 15 H 2.150882 1.083282 2.153130 3.395171 3.893212 16 H 1.083686 2.149188 3.387722 3.861195 3.404826 17 H 6.079519 6.171289 5.177890 3.824057 3.667870 18 B 5.172417 5.442927 4.644847 3.293362 2.821135 19 H 4.977526 5.010360 4.092472 2.869185 2.817246 20 H 5.891581 6.347943 5.690025 4.369995 3.670929 6 7 8 9 10 6 C 0.000000 7 H 1.084447 0.000000 8 C 2.468806 2.656918 0.000000 9 C 3.892751 4.141228 1.683624 0.000000 10 H 4.648595 4.687917 2.394365 1.077884 0.000000 11 H 4.196018 4.659410 2.390666 1.078438 1.878553 12 H 2.656913 2.385435 1.079893 2.308138 2.599369 13 H 3.387644 4.287445 2.762036 2.975642 4.048058 14 H 3.855590 4.940031 4.667217 5.216955 6.283868 15 H 3.393627 4.285471 5.365744 6.391784 7.363054 16 H 2.144643 2.462865 4.613131 5.972381 6.728845 17 H 4.973591 5.307078 2.672015 1.921783 2.307396 18 B 4.000067 4.248429 1.756032 1.919333 2.457313 19 H 4.031140 4.503456 2.349097 2.754430 3.511795 20 H 4.626973 4.621063 2.416894 2.653735 2.754286 11 12 13 14 15 11 H 0.000000 12 H 3.214433 0.000000 13 H 2.535726 3.824389 0.000000 14 H 4.709597 5.571289 2.455326 0.000000 15 H 6.164167 5.918018 4.282914 2.480737 0.000000 16 H 6.135534 4.709197 4.944127 4.286418 2.481726 17 H 2.239165 3.332640 3.184798 5.632590 7.196249 18 B 2.568072 2.339974 2.973765 5.278669 6.495189 19 H 3.048947 3.122328 2.431934 4.587882 5.993818 20 H 3.512510 2.487225 4.148107 6.384381 7.405872 16 17 18 19 20 16 H 0.000000 17 H 7.057042 0.000000 18 B 6.089258 1.258844 0.000000 19 H 5.946340 1.811836 1.197836 0.000000 20 H 6.700309 1.933628 1.193610 2.097307 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 2.227602 -0.988718 0.004196 2 6 0 2.642764 0.337343 -0.013469 3 6 0 1.688248 1.351967 -0.008235 4 6 0 0.335246 1.044432 0.013948 5 6 0 -0.096807 -0.286775 0.017425 6 6 0 0.871506 -1.296712 0.018183 7 1 0 0.557591 -2.334689 0.027512 8 6 0 -1.518021 -0.676098 0.016443 9 6 0 -2.607265 0.141572 -0.973281 10 1 0 -3.486935 -0.380205 -1.313522 11 1 0 -2.280565 1.053597 -1.447102 12 1 0 -1.749388 -1.729500 0.071055 13 1 0 -0.392653 1.846073 0.048784 14 1 0 2.001019 2.389606 -0.010641 15 1 0 3.698356 0.580482 -0.023859 16 1 0 2.959008 -1.788350 0.007199 17 1 0 -3.462981 1.103099 0.453767 18 5 0 -2.714350 0.216387 0.941601 19 1 0 -2.059507 0.979138 1.592909 20 1 0 -3.471833 -0.563256 1.434633 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8759461 1.0434725 0.9105431 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 393.7969807496 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= 2.07D-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) = -336.329871750 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0060 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 0.17200588D+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 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= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.42D-01 1.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 5.05D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.83D-04 3.95D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 3.24D-09 5.17D-06. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 6.21D-12 2.77D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 8.27D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 347 with 63 vectors. 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 -- -10.24913 -10.22016 -10.19354 -10.17846 -10.17844 Alpha occ. eigenvalues -- -10.17786 -10.17688 -10.17593 -6.70425 -0.86882 Alpha occ. eigenvalues -- -0.79613 -0.75452 -0.73796 -0.65217 -0.61434 Alpha occ. eigenvalues -- -0.58630 -0.52881 -0.51210 -0.48474 -0.46021 Alpha occ. eigenvalues -- -0.45887 -0.42819 -0.42212 -0.40793 -0.38249 Alpha occ. eigenvalues -- -0.35995 -0.35151 -0.32903 -0.32178 -0.30695 Alpha occ. eigenvalues -- -0.26180 -0.23724 Alpha virt. eigenvalues -- -0.06839 -0.01848 -0.01540 -0.00064 0.01085 Alpha virt. eigenvalues -- 0.01235 0.02870 0.03126 0.03416 0.04803 Alpha virt. eigenvalues -- 0.05679 0.05768 0.06212 0.06514 0.07620 Alpha virt. eigenvalues -- 0.08708 0.09426 0.09515 0.09854 0.10495 Alpha virt. eigenvalues -- 0.11297 0.11720 0.12784 0.13215 0.13975 Alpha virt. eigenvalues -- 0.14561 0.15270 0.15412 0.15597 0.16484 Alpha virt. eigenvalues -- 0.16684 0.17723 0.18121 0.19311 0.19884 Alpha virt. eigenvalues -- 0.20129 0.20177 0.20826 0.21150 0.21473 Alpha virt. eigenvalues -- 0.21589 0.22368 0.23234 0.23443 0.23998 Alpha virt. eigenvalues -- 0.24566 0.25028 0.25283 0.26043 0.26607 Alpha virt. eigenvalues -- 0.27541 0.28769 0.31150 0.31849 0.32528 Alpha virt. eigenvalues -- 0.33132 0.34312 0.35189 0.36067 0.38531 Alpha virt. eigenvalues -- 0.40790 0.41707 0.42837 0.45531 0.48418 Alpha virt. eigenvalues -- 0.48800 0.49405 0.51309 0.51747 0.51932 Alpha virt. eigenvalues -- 0.52358 0.53321 0.53420 0.54521 0.55123 Alpha virt. eigenvalues -- 0.57107 0.57535 0.58023 0.58829 0.60697 Alpha virt. eigenvalues -- 0.61255 0.61630 0.63354 0.63652 0.64190 Alpha virt. eigenvalues -- 0.64827 0.65490 0.66024 0.66911 0.67079 Alpha virt. eigenvalues -- 0.68144 0.69033 0.70866 0.71749 0.72579 Alpha virt. eigenvalues -- 0.73435 0.73486 0.75401 0.76665 0.77136 Alpha virt. eigenvalues -- 0.77967 0.79271 0.79638 0.81215 0.81358 Alpha virt. eigenvalues -- 0.82308 0.83356 0.83876 0.84307 0.86178 Alpha virt. eigenvalues -- 0.87259 0.89824 0.91353 0.94058 0.95423 Alpha virt. eigenvalues -- 0.98118 0.98445 1.04544 1.05958 1.06270 Alpha virt. eigenvalues -- 1.07904 1.10760 1.12224 1.12578 1.14648 Alpha virt. eigenvalues -- 1.18379 1.21182 1.22192 1.22623 1.25456 Alpha virt. eigenvalues -- 1.27289 1.27859 1.32157 1.32527 1.33686 Alpha virt. eigenvalues -- 1.34169 1.34978 1.39421 1.40678 1.41932 Alpha virt. eigenvalues -- 1.44959 1.48870 1.49366 1.50856 1.52234 Alpha virt. eigenvalues -- 1.56065 1.56715 1.60606 1.61356 1.62134 Alpha virt. eigenvalues -- 1.63338 1.67539 1.69773 1.73465 1.75955 Alpha virt. eigenvalues -- 1.77672 1.80319 1.81320 1.83363 1.88338 Alpha virt. eigenvalues -- 1.90273 1.91584 1.93803 1.96129 2.00064 Alpha virt. eigenvalues -- 2.04292 2.05721 2.08615 2.11236 2.13287 Alpha virt. eigenvalues -- 2.14356 2.17947 2.21172 2.21492 2.24593 Alpha virt. eigenvalues -- 2.28844 2.31594 2.32967 2.34079 2.35145 Alpha virt. eigenvalues -- 2.41692 2.44514 2.47596 2.56431 2.57602 Alpha virt. eigenvalues -- 2.60709 2.62792 2.65436 2.65938 2.66813 Alpha virt. eigenvalues -- 2.70815 2.73101 2.73398 2.73789 2.75546 Alpha virt. eigenvalues -- 2.76908 2.78069 2.83463 2.84246 2.84312 Alpha virt. eigenvalues -- 2.87186 2.89521 2.90748 2.93754 2.95066 Alpha virt. eigenvalues -- 2.97935 3.04167 3.08622 3.10056 3.11144 Alpha virt. eigenvalues -- 3.11998 3.12688 3.14777 3.17482 3.21813 Alpha virt. eigenvalues -- 3.25030 3.26716 3.28762 3.29646 3.30140 Alpha virt. eigenvalues -- 3.31429 3.32040 3.35122 3.36904 3.38485 Alpha virt. eigenvalues -- 3.39311 3.40391 3.42195 3.45159 3.47809 Alpha virt. eigenvalues -- 3.48792 3.49150 3.53598 3.55466 3.57887 Alpha virt. eigenvalues -- 3.58452 3.58722 3.60118 3.62756 3.63412 Alpha virt. eigenvalues -- 3.66519 3.68913 3.74437 3.74887 3.75489 Alpha virt. eigenvalues -- 3.77740 3.79608 3.80817 3.83624 3.86561 Alpha virt. eigenvalues -- 3.87914 3.92471 3.93255 3.94348 3.95712 Alpha virt. eigenvalues -- 3.98340 4.08801 4.10669 4.11437 4.15176 Alpha virt. eigenvalues -- 4.23803 4.30775 4.54110 4.58900 4.67794 Alpha virt. eigenvalues -- 4.82658 4.92503 5.29880 14.83454 23.66145 Alpha virt. eigenvalues -- 23.81335 23.98604 24.00873 24.07711 24.09865 Alpha virt. eigenvalues -- 24.12091 24.16210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.418021 0.275655 0.305709 -0.175691 0.425919 -0.280495 2 C 0.275655 5.211352 0.263810 0.240055 -0.503405 0.278035 3 C 0.305709 0.263810 5.722652 0.165968 0.369549 -0.706019 4 C -0.175691 0.240055 0.165968 7.005738 0.645116 -1.104696 5 C 0.425919 -0.503405 0.369549 0.645116 7.194260 -1.666335 6 C -0.280495 0.278035 -0.706019 -1.104696 -1.666335 8.140604 7 H -0.038892 0.027385 -0.004847 -0.008068 -0.110846 0.460012 8 C -0.171929 -0.011155 -0.306971 -0.956438 -1.216729 1.406800 9 C -0.004779 -0.000207 0.021021 0.145391 0.203179 -0.196571 10 H -0.001315 0.000527 0.001120 0.016120 0.005493 -0.002685 11 H 0.000616 0.002550 0.010067 0.049264 -0.030346 -0.010226 12 H 0.001588 0.002637 -0.006278 0.001870 -0.101633 0.026927 13 H -0.010058 0.026830 -0.055642 0.387842 -0.083398 0.046369 14 H 0.025431 -0.078136 0.422116 -0.067570 0.040107 -0.006566 15 H -0.070254 0.426163 -0.070530 0.026860 -0.000558 0.023734 16 H 0.420015 -0.062683 0.025238 -0.011288 0.011600 -0.050688 17 H -0.000839 -0.000768 -0.008687 -0.055065 0.010830 0.011160 18 B -0.004765 0.011370 -0.036053 0.052164 -0.111481 0.050436 19 H 0.000174 0.004205 -0.004120 0.146224 -0.061915 -0.050829 20 H -0.001820 0.000409 0.006058 0.021082 0.020633 -0.011338 7 8 9 10 11 12 1 C -0.038892 -0.171929 -0.004779 -0.001315 0.000616 0.001588 2 C 0.027385 -0.011155 -0.000207 0.000527 0.002550 0.002637 3 C -0.004847 -0.306971 0.021021 0.001120 0.010067 -0.006278 4 C -0.008068 -0.956438 0.145391 0.016120 0.049264 0.001870 5 C -0.110846 -1.216729 0.203179 0.005493 -0.030346 -0.101633 6 C 0.460012 1.406800 -0.196571 -0.002685 -0.010226 0.026927 7 H 0.592276 0.000830 0.001277 -0.000034 0.000032 0.007108 8 C 0.000830 6.892578 0.079880 -0.033581 -0.043986 0.425613 9 C 0.001277 0.079880 5.296526 0.395222 0.395754 -0.011874 10 H -0.000034 -0.033581 0.395222 0.513387 -0.025638 -0.002576 11 H 0.000032 -0.043986 0.395754 -0.025638 0.514892 0.002638 12 H 0.007108 0.425613 -0.011874 -0.002576 0.002638 0.566785 13 H -0.000455 0.032420 -0.008160 -0.000079 0.000548 -0.000068 14 H 0.000102 -0.000280 -0.000141 -0.000000 0.000031 0.000026 15 H -0.000417 0.001093 -0.000064 -0.000000 -0.000001 -0.000005 16 H -0.006673 0.003402 -0.000161 -0.000000 0.000001 -0.000053 17 H 0.000016 -0.025415 0.114281 -0.013190 -0.013586 0.002223 18 B 0.001146 0.234633 -0.042080 -0.012866 -0.007575 -0.012658 19 H 0.000017 -0.053814 -0.044400 0.001271 0.000641 0.001652 20 H -0.000035 -0.046010 -0.047739 -0.000404 0.001232 -0.009698 13 14 15 16 17 18 1 C -0.010058 0.025431 -0.070254 0.420015 -0.000839 -0.004765 2 C 0.026830 -0.078136 0.426163 -0.062683 -0.000768 0.011370 3 C -0.055642 0.422116 -0.070530 0.025238 -0.008687 -0.036053 4 C 0.387842 -0.067570 0.026860 -0.011288 -0.055065 0.052164 5 C -0.083398 0.040107 -0.000558 0.011600 0.010830 -0.111481 6 C 0.046369 -0.006566 0.023734 -0.050688 0.011160 0.050436 7 H -0.000455 0.000102 -0.000417 -0.006673 0.000016 0.001146 8 C 0.032420 -0.000280 0.001093 0.003402 -0.025415 0.234633 9 C -0.008160 -0.000141 -0.000064 -0.000161 0.114281 -0.042080 10 H -0.000079 -0.000000 -0.000000 -0.000000 -0.013190 -0.012866 11 H 0.000548 0.000031 -0.000001 0.000001 -0.013586 -0.007575 12 H -0.000068 0.000026 -0.000005 -0.000053 0.002223 -0.012658 13 H 0.577338 -0.005848 -0.000453 0.000106 -0.001017 -0.002899 14 H -0.005848 0.592121 -0.005534 -0.000435 0.000005 0.000460 15 H -0.000453 -0.005534 0.592810 -0.005714 0.000000 -0.000256 16 H 0.000106 -0.000435 -0.005714 0.593392 -0.000000 -0.000005 17 H -0.001017 0.000005 0.000000 -0.000000 0.579677 0.288463 18 B -0.002899 0.000460 -0.000256 -0.000005 0.288463 3.886535 19 H -0.001751 0.000050 0.000000 0.000003 -0.016441 0.443011 20 H 0.000042 -0.000001 -0.000000 -0.000000 -0.010873 0.460769 19 20 1 C 0.000174 -0.001820 2 C 0.004205 0.000409 3 C -0.004120 0.006058 4 C 0.146224 0.021082 5 C -0.061915 0.020633 6 C -0.050829 -0.011338 7 H 0.000017 -0.000035 8 C -0.053814 -0.046010 9 C -0.044400 -0.047739 10 H 0.001271 -0.000404 11 H 0.000641 0.001232 12 H 0.001652 -0.009698 13 H -0.001751 0.000042 14 H 0.000050 -0.000001 15 H 0.000000 -0.000000 16 H 0.000003 -0.000000 17 H -0.016441 -0.010873 18 B 0.443011 0.460769 19 H 0.642030 -0.015101 20 H -0.015101 0.659471 Mulliken charges: 1 1 C -0.112290 2 C -0.114629 3 C -0.114164 4 C -0.524879 5 C 0.959960 6 C -0.357627 7 H 0.080068 8 C -0.210941 9 C -0.296355 10 H 0.159230 11 H 0.153093 12 H 0.105775 13 H 0.098332 14 H 0.084063 15 H 0.083126 16 H 0.083944 17 H 0.139226 18 B -0.198347 19 H 0.009092 20 H -0.026676 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028346 2 C -0.031503 3 C -0.030102 4 C -0.426547 5 C 0.959960 6 C -0.277560 8 C -0.105166 9 C 0.015968 18 B -0.076705 APT charges: 1 1 C -0.441653 2 C -0.463661 3 C -0.454020 4 C -0.858620 5 C -0.110881 6 C -0.405659 7 H 0.393789 8 C -0.390966 9 C -0.699733 10 H 0.721973 11 H 0.279593 12 H 0.443284 13 H 0.336837 14 H 0.531456 15 H 0.676879 16 H 0.607112 17 H 0.425811 18 B -0.986281 19 H 0.035481 20 H 0.359261 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.165459 2 C 0.213218 3 C 0.077436 4 C -0.521783 5 C -0.110881 6 C -0.011871 8 C 0.052317 9 C 0.301833 18 B -0.165728 Electronic spatial extent (au): = 1347.3425 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2978 Y= -0.0669 Z= -2.0794 Tot= 2.1017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9678 YY= -51.5522 ZZ= -61.7675 XY= 0.0627 XZ= 6.9188 YZ= -0.9566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7947 YY= 4.2103 ZZ= -6.0050 XY= 0.0627 XZ= 6.9188 YZ= -0.9566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9402 YYY= -2.8637 ZZZ= -11.0564 XYY= 7.6169 XXY= -0.5744 XXZ= -24.0504 XZZ= 2.4469 YZZ= 0.4917 YYZ= -3.1119 XYZ= 0.8834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1427.1795 YYYY= -343.4953 ZZZZ= -185.4332 XXXY= 4.9280 XXXZ= 90.0364 YYYX= 7.5441 YYYZ= -4.4181 ZZZX= 33.3060 ZZZY= -4.3701 XXYY= -288.3763 XXZZ= -297.5395 YYZZ= -98.9812 XXYZ= 1.5477 YYXZ= 9.6915 ZZXY= -0.4624 N-N= 3.937969807496D+02 E-N=-1.565554467745D+03 KE= 3.343287107103D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 236.355 -14.011 190.862 6.427 1.247 142.988 Calling FoFJK, ICntrl= 100127 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 -0.000003846 -0.000002786 0.000004000 2 6 -0.000000306 0.000004577 -0.000003473 3 6 0.000005011 -0.000005567 0.000001576 4 6 -0.000000652 0.000002494 0.000007911 5 6 -0.000004074 0.000007481 -0.000005320 6 6 0.000007507 -0.000003107 -0.000002371 7 1 -0.000001864 0.000001301 0.000000859 8 6 0.084221003 -0.055088734 0.030748613 9 6 -0.065874160 0.073572627 -0.021998327 10 1 -0.000000968 -0.000000513 -0.000001272 11 1 -0.000001352 -0.000001971 -0.000002200 12 1 0.000002798 0.000005277 -0.000001294 13 1 0.000000371 -0.000001626 -0.000002887 14 1 -0.000000177 0.000000491 0.000000037 15 1 0.000000491 0.000000129 0.000001290 16 1 0.000000235 -0.000000153 0.000001137 17 1 -0.010655458 -0.013523741 -0.006123890 18 5 -0.007667284 -0.004948303 -0.002609809 19 1 -0.000019062 -0.000008602 -0.000008739 20 1 -0.000008212 -0.000009275 -0.000005839 ------------------------------------------------------------------- Cartesian Forces: Max 0.084221003 RMS 0.019032299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.099527051 RMS 0.011673198 Search for a saddle point. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08752 0.00249 0.00615 0.01490 0.01573 Eigenvalues --- 0.01601 0.01678 0.01733 0.02091 0.02205 Eigenvalues --- 0.02272 0.02376 0.02573 0.02749 0.02813 Eigenvalues --- 0.02874 0.04019 0.04837 0.05046 0.05826 Eigenvalues --- 0.07578 0.09080 0.10029 0.10124 0.10921 Eigenvalues --- 0.11534 0.11951 0.12350 0.12373 0.12810 Eigenvalues --- 0.13825 0.17564 0.18897 0.19496 0.19564 Eigenvalues --- 0.20180 0.22945 0.23462 0.28318 0.32037 Eigenvalues --- 0.33552 0.35183 0.35486 0.35538 0.35726 Eigenvalues --- 0.35899 0.36291 0.36927 0.37150 0.40833 Eigenvalues --- 0.41432 0.45566 0.45993 0.50372 Eigenvectors required to have negative eigenvalues: A28 R13 R15 A29 A30 1 0.54235 -0.46007 0.40118 -0.25371 -0.19693 D44 D39 D41 R18 D43 1 -0.18248 0.17596 -0.15190 -0.12847 -0.12813 RFO step: Lambda0=5.819805981D-04 Lambda=-7.40108381D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.04630023 RMS(Int)= 0.00493635 Iteration 2 RMS(Cart)= 0.00681810 RMS(Int)= 0.00035959 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00035957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62605 -0.00000 0.00000 0.00004 0.00004 2.62609 R2 2.62805 0.00000 0.00000 0.00033 0.00033 2.62837 R3 2.04787 -0.00000 0.00000 0.00011 0.00011 2.04798 R4 2.63248 0.00000 0.00000 -0.00105 -0.00105 2.63143 R5 2.04711 0.00000 0.00000 0.00002 0.00002 2.04713 R6 2.62235 -0.00000 0.00000 0.00139 0.00139 2.62375 R7 2.04800 -0.00000 0.00000 0.00009 0.00009 2.04809 R8 2.64480 0.00000 0.00000 -0.00105 -0.00105 2.64375 R9 2.04726 -0.00000 0.00000 0.00032 0.00032 2.04758 R10 2.64400 -0.00000 0.00000 -0.00144 -0.00144 2.64256 R11 2.78465 -0.00000 0.00000 0.01271 0.01271 2.79736 R12 2.04931 -0.00000 0.00000 0.00018 0.00018 2.04949 R13 3.18159 -0.09953 0.00000 -0.24196 -0.24196 2.93963 R14 2.04070 0.00000 0.00000 0.00141 0.00141 2.04211 R15 3.31842 -0.02687 0.00000 -0.05935 -0.05935 3.25907 R16 2.03691 0.00000 0.00000 0.00111 0.00111 2.03802 R17 2.03795 -0.00000 0.00000 0.00169 0.00169 2.03964 R18 2.37887 -0.00603 0.00000 0.00119 0.00119 2.38007 R19 2.26358 -0.00000 0.00000 -0.00523 -0.00523 2.25835 R20 2.25560 -0.00000 0.00000 -0.00306 -0.00306 2.25254 A1 2.09761 -0.00000 0.00000 0.00011 0.00011 2.09772 A2 2.09731 0.00000 0.00000 -0.00016 -0.00016 2.09715 A3 2.08827 -0.00000 0.00000 0.00004 0.00004 2.08831 A4 2.08319 0.00000 0.00000 -0.00093 -0.00093 2.08226 A5 2.10066 -0.00000 0.00000 0.00049 0.00049 2.10115 A6 2.09930 -0.00000 0.00000 0.00044 0.00044 2.09974 A7 2.10217 -0.00000 0.00000 0.00013 0.00013 2.10230 A8 2.09393 -0.00000 0.00000 0.00010 0.00010 2.09403 A9 2.08703 0.00000 0.00000 -0.00023 -0.00023 2.08679 A10 2.10810 -0.00000 0.00000 0.00083 0.00083 2.10893 A11 2.08475 0.00000 0.00000 -0.00223 -0.00223 2.08252 A12 2.09015 -0.00000 0.00000 0.00139 0.00139 2.09154 A13 2.06340 0.00000 0.00000 -0.00131 -0.00131 2.06209 A14 2.15200 0.00000 0.00000 -0.00149 -0.00149 2.15051 A15 2.06778 -0.00000 0.00000 0.00280 0.00280 2.07058 A16 2.11179 -0.00000 0.00000 0.00117 0.00117 2.11296 A17 2.08786 -0.00000 0.00000 -0.00057 -0.00057 2.08729 A18 2.08353 0.00000 0.00000 -0.00060 -0.00060 2.08293 A19 2.08984 0.01018 0.00000 -0.00291 -0.00290 2.08694 A20 2.05367 -0.00707 0.00000 -0.01142 -0.01142 2.04225 A21 2.12050 0.01057 0.00000 -0.00209 -0.00210 2.11840 A22 1.94428 0.00338 0.00000 0.01475 0.01474 1.95902 A23 1.18329 -0.02459 0.00000 0.00465 0.00463 1.18792 A24 1.89987 0.00247 0.00000 0.00579 0.00572 1.90559 A25 2.06969 -0.00000 0.00000 0.00940 0.00925 2.07894 A26 2.06350 -0.00000 0.00000 0.00716 0.00700 2.07050 A27 2.11522 0.00000 0.00000 -0.02565 -0.02581 2.08940 A28 2.16395 -0.03155 0.00000 -0.14878 -0.14862 2.01533 A29 1.81075 0.00427 0.00000 0.03528 0.03516 1.84591 A30 1.89440 0.00620 0.00000 0.03340 0.03196 1.92637 A31 1.65820 0.00839 0.00000 0.03071 0.03247 1.69066 A32 1.81600 0.00997 0.00000 0.03117 0.03028 1.84629 A33 2.13918 -0.00130 0.00000 -0.00131 -0.00291 2.13627 D1 0.00722 -0.00000 0.00000 -0.00011 -0.00011 0.00711 D2 3.14102 -0.00000 0.00000 -0.00001 -0.00000 3.14102 D3 -3.13431 -0.00000 0.00000 -0.00010 -0.00010 -3.13442 D4 -0.00051 0.00000 0.00000 0.00001 0.00001 -0.00051 D5 -0.00218 0.00000 0.00000 0.00008 0.00008 -0.00210 D6 3.13691 0.00000 0.00000 0.00016 0.00016 3.13707 D7 3.13935 -0.00000 0.00000 0.00007 0.00007 3.13942 D8 -0.00474 0.00000 0.00000 0.00015 0.00015 -0.00459 D9 -0.00036 0.00000 0.00000 0.00004 0.00004 -0.00033 D10 3.12962 0.00000 0.00000 -0.00002 -0.00002 3.12961 D11 -3.13417 0.00000 0.00000 -0.00007 -0.00007 -3.13424 D12 -0.00418 -0.00000 0.00000 -0.00013 -0.00013 -0.00431 D13 -0.01167 -0.00000 0.00000 0.00007 0.00007 -0.01161 D14 3.10865 -0.00000 0.00000 -0.00026 -0.00026 3.10838 D15 3.14148 0.00000 0.00000 0.00012 0.00012 -3.14159 D16 -0.02139 0.00000 0.00000 -0.00021 -0.00021 -0.02160 D17 0.01641 -0.00000 0.00000 -0.00011 -0.00011 0.01630 D18 -3.12204 0.00000 0.00000 0.00071 0.00071 -3.12132 D19 -3.10384 -0.00000 0.00000 0.00026 0.00026 -3.10358 D20 0.04090 -0.00000 0.00000 0.00109 0.00109 0.04198 D21 -0.00953 0.00000 0.00000 0.00004 0.00004 -0.00949 D22 3.13455 0.00000 0.00000 -0.00004 -0.00004 3.13451 D23 3.12907 -0.00000 0.00000 -0.00076 -0.00076 3.12831 D24 -0.01003 -0.00000 0.00000 -0.00083 -0.00083 -0.01087 D25 0.73978 -0.01060 0.00000 -0.00215 -0.00215 0.73763 D26 -3.08752 0.00048 0.00000 0.00399 0.00397 -3.08356 D27 -0.66996 0.01012 0.00000 -0.00550 -0.00548 -0.67544 D28 -2.39865 -0.01060 0.00000 -0.00132 -0.00132 -2.39997 D29 0.05723 0.00048 0.00000 0.00482 0.00480 0.06203 D30 2.47479 0.01012 0.00000 -0.00467 -0.00464 2.47014 D31 2.66609 0.00229 0.00000 -0.01963 -0.01962 2.64648 D32 -0.19878 0.00229 0.00000 0.01986 0.01984 -0.17893 D33 0.17094 -0.00414 0.00000 -0.01641 -0.01638 0.15457 D34 -2.69393 -0.00414 0.00000 0.02308 0.02309 -2.67084 D35 -1.61649 0.00186 0.00000 -0.01948 -0.01949 -1.63598 D36 1.80182 0.00186 0.00000 0.02002 0.01998 1.82180 D37 1.70656 0.00016 0.00000 0.02641 0.02570 1.73226 D38 -0.14108 0.00016 0.00000 0.02608 0.02699 -0.11409 D39 -2.44144 -0.00500 0.00000 -0.01689 -0.01706 -2.45850 D40 -0.25217 0.00226 0.00000 0.02716 0.02646 -0.22572 D41 -2.09981 0.00225 0.00000 0.02683 0.02774 -2.07207 D42 1.88301 -0.00291 0.00000 -0.01613 -0.01630 1.86671 D43 -2.10369 0.00518 0.00000 0.01163 0.01090 -2.09280 D44 2.33185 0.00517 0.00000 0.01130 0.01218 2.34404 D45 0.03149 0.00001 0.00000 -0.03166 -0.03186 -0.00037 Item Value Threshold Converged? Maximum Force 0.099527 0.000450 NO RMS Force 0.011673 0.000300 NO Maximum Displacement 0.282460 0.001800 NO RMS Displacement 0.050946 0.001200 NO Predicted change in Energy=-2.832070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019570 -0.019267 -0.002228 2 6 0 0.014601 -0.008829 1.387389 3 6 0 1.226422 0.004590 2.073207 4 6 0 2.428356 0.007144 1.378168 5 6 0 2.447911 -0.017607 -0.020489 6 6 0 1.224274 -0.024846 -0.697347 7 1 0 1.216844 -0.037254 -1.781794 8 6 0 3.697532 -0.041321 -0.813694 9 6 0 4.875215 -0.952678 -0.363880 10 1 0 5.557033 -1.334205 -1.107292 11 1 0 4.824167 -1.422457 0.606512 12 1 0 3.597104 -0.003593 -1.888992 13 1 0 3.360092 0.049021 1.929674 14 1 0 1.235261 0.024069 3.156801 15 1 0 -0.921828 -0.003921 1.931998 16 1 0 -0.915530 -0.023039 -0.550016 17 1 0 5.973182 0.234385 0.269912 18 5 0 5.078682 0.877001 -0.340985 19 1 0 4.723822 1.543630 0.585226 20 1 0 5.612604 1.345920 -1.298005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389665 0.000000 3 C 2.400935 1.392493 0.000000 4 C 2.776408 2.413825 1.388428 0.000000 5 C 2.428410 2.811262 2.424066 1.399013 0.000000 6 C 1.390875 2.410329 2.770711 2.399708 1.398383 7 H 2.144911 3.389678 3.855240 3.384537 2.148978 8 C 3.766480 4.290664 3.800354 2.533261 1.480300 9 C 4.957755 5.251986 4.491041 3.153269 2.623753 10 H 5.797735 6.220821 5.537341 4.214896 3.547000 11 H 5.042188 5.073464 4.139013 2.894671 2.830782 12 H 4.044610 4.854794 4.617274 3.469930 2.193659 13 H 3.859533 3.389650 2.138954 1.083534 2.153985 14 H 3.385151 2.149863 1.083805 2.141798 3.401092 15 H 2.151207 1.083292 2.152902 3.395671 3.894552 16 H 1.083743 2.149159 3.386742 3.860101 3.404873 17 H 5.965223 6.067338 5.082953 3.720975 3.546176 18 B 5.149045 5.423733 4.629183 3.276639 2.797141 19 H 4.991766 5.022982 4.100553 2.873797 2.825619 20 H 5.901254 6.354865 5.692348 4.369628 3.675123 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 C 2.476048 2.662903 0.000000 9 C 3.781725 4.028916 1.555584 0.000000 10 H 4.544808 4.579768 2.283745 1.078472 0.000000 11 H 4.075855 4.542640 2.278997 1.079332 1.866014 12 H 2.655332 2.382910 1.080637 2.204609 2.494575 13 H 3.386505 4.286718 2.765519 2.925643 3.995376 14 H 3.854474 4.939010 4.672460 5.157372 6.221343 15 H 3.394060 4.285706 5.373891 6.306893 7.278913 16 H 2.144871 2.462620 4.620628 5.867845 6.627502 17 H 4.853340 5.187103 2.535507 1.736762 2.128461 18 B 3.974516 4.222035 1.724628 1.841100 2.388614 19 H 4.043754 4.516733 2.349960 2.674935 3.441045 20 H 4.636510 4.633565 2.413813 2.588413 2.687476 11 12 13 14 15 11 H 0.000000 12 H 3.121922 0.000000 13 H 2.461609 3.826376 0.000000 14 H 4.634291 5.571273 2.453848 0.000000 15 H 6.065114 5.917829 4.282248 2.480717 0.000000 16 H 6.019971 4.707132 4.943177 4.285862 2.482095 17 H 2.044177 3.219200 3.101194 5.552139 7.096511 18 B 2.500007 2.316645 2.965636 5.266297 6.476773 19 H 2.967860 3.128122 2.429229 4.592615 6.006835 20 H 3.451482 2.496536 4.144112 6.383863 7.413082 16 17 18 19 20 16 H 0.000000 17 H 6.942110 0.000000 18 B 6.065009 1.259476 0.000000 19 H 5.962006 1.836966 1.195068 0.000000 20 H 6.711934 1.955477 1.191991 2.091789 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 2.206748 -0.999550 0.017735 2 6 0 2.634651 0.322367 -0.006777 3 6 0 1.689282 1.344751 -0.013430 4 6 0 0.332823 1.049023 0.003817 5 6 0 -0.111804 -0.277414 0.014215 6 6 0 0.847582 -1.294711 0.026847 7 1 0 0.524397 -2.329875 0.041742 8 6 0 -1.543717 -0.652739 0.007562 9 6 0 -2.533469 0.111715 -0.917556 10 1 0 -3.411338 -0.397935 -1.281842 11 1 0 -2.191939 1.008574 -1.411478 12 1 0 -1.775263 -1.706275 0.072562 13 1 0 -0.386506 1.858927 0.029642 14 1 0 2.010903 2.379706 -0.021238 15 1 0 3.692452 0.555894 -0.013397 16 1 0 2.930620 -1.805998 0.029917 17 1 0 -3.379838 1.078842 0.250634 18 5 0 -2.710330 0.240612 0.910491 19 1 0 -2.086677 1.030920 1.554430 20 1 0 -3.507732 -0.496489 1.402096 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9688851 1.0645605 0.9234552 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 397.1113462961 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= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999971 0.006755 0.002528 0.002566 Ang= 0.88 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) = -336.357014059 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013374 -0.000095268 -0.000082442 2 6 0.000013989 0.000045371 0.000051313 3 6 -0.000042858 -0.000064142 0.000054442 4 6 0.000117477 -0.000293104 -0.000222956 5 6 -0.001467131 0.002082517 -0.000850808 6 6 -0.000082667 0.000014328 0.000158376 7 1 -0.000001664 0.000084641 -0.000005477 8 6 0.059816434 -0.042395944 0.021584791 9 6 -0.041092502 0.051393518 -0.012845348 10 1 -0.000752042 -0.003002701 0.000349927 11 1 -0.000419276 -0.003208940 -0.001025104 12 1 -0.001567926 0.001339164 -0.000016650 13 1 -0.000034250 0.000096065 0.000117555 14 1 0.000014156 0.000006581 0.000000694 15 1 0.000001666 0.000001892 0.000003258 16 1 -0.000006269 -0.000018977 0.000003430 17 1 -0.008278688 -0.009915326 -0.006133638 18 5 -0.007857428 0.005039357 -0.001746426 19 1 0.000812885 -0.000523190 0.000233338 20 1 0.000812719 -0.000585844 0.000371726 ------------------------------------------------------------------- Cartesian Forces: Max 0.059816434 RMS 0.013332879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062375977 RMS 0.007372523 Search for a saddle point. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08691 0.00250 0.00627 0.01517 0.01597 Eigenvalues --- 0.01632 0.01681 0.01736 0.02091 0.02245 Eigenvalues --- 0.02272 0.02378 0.02573 0.02764 0.02862 Eigenvalues --- 0.02875 0.04367 0.04894 0.05046 0.05956 Eigenvalues --- 0.08362 0.09067 0.10101 0.10912 0.11185 Eigenvalues --- 0.11543 0.11951 0.12352 0.12461 0.12816 Eigenvalues --- 0.13914 0.17635 0.18899 0.19501 0.19564 Eigenvalues --- 0.20201 0.22946 0.23465 0.28332 0.32289 Eigenvalues --- 0.35118 0.35217 0.35486 0.35561 0.35730 Eigenvalues --- 0.35926 0.36294 0.36937 0.37156 0.40834 Eigenvalues --- 0.41432 0.45566 0.45994 0.50372 Eigenvectors required to have negative eigenvalues: A28 R13 R15 A29 D44 1 -0.56145 0.41255 -0.40519 0.25716 0.19389 A30 D39 D41 R18 D43 1 0.18783 -0.18269 0.16748 0.13020 0.12357 RFO step: Lambda0=1.001850691D-04 Lambda=-3.54822991D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.03261739 RMS(Int)= 0.00559604 Iteration 2 RMS(Cart)= 0.00824832 RMS(Int)= 0.00037672 Iteration 3 RMS(Cart)= 0.00000594 RMS(Int)= 0.00037669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62609 0.00004 0.00000 0.00007 0.00007 2.62615 R2 2.62837 -0.00002 0.00000 0.00031 0.00031 2.62868 R3 2.04798 0.00000 0.00000 0.00004 0.00004 2.04802 R4 2.63143 -0.00003 0.00000 -0.00078 -0.00078 2.63065 R5 2.04713 0.00000 0.00000 0.00003 0.00003 2.04716 R6 2.62375 0.00004 0.00000 0.00117 0.00117 2.62491 R7 2.04809 0.00000 0.00000 0.00003 0.00003 2.04812 R8 2.64375 -0.00004 0.00000 -0.00128 -0.00128 2.64247 R9 2.04758 0.00003 0.00000 0.00036 0.00036 2.04795 R10 2.64256 0.00002 0.00000 -0.00171 -0.00171 2.64085 R11 2.79736 0.00086 0.00000 0.01517 0.01517 2.81254 R12 2.04949 0.00000 0.00000 0.00019 0.00019 2.04969 R13 2.93963 -0.06238 0.00000 -0.25375 -0.25375 2.68587 R14 2.04211 0.00021 0.00000 0.00227 0.00227 2.04438 R15 3.25907 -0.01680 0.00000 -0.00339 -0.00339 3.25569 R16 2.03802 0.00035 0.00000 0.00248 0.00248 2.04049 R17 2.03964 0.00050 0.00000 0.00344 0.00344 2.04309 R18 2.38007 -0.00380 0.00000 -0.00318 -0.00318 2.37688 R19 2.25835 -0.00035 0.00000 -0.00760 -0.00760 2.25075 R20 2.25254 -0.00017 0.00000 -0.00340 -0.00340 2.24914 A1 2.09772 -0.00001 0.00000 -0.00022 -0.00022 2.09751 A2 2.09715 0.00000 0.00000 -0.00003 -0.00003 2.09712 A3 2.08831 0.00001 0.00000 0.00024 0.00024 2.08856 A4 2.08226 -0.00002 0.00000 -0.00036 -0.00036 2.08190 A5 2.10115 0.00001 0.00000 0.00018 0.00018 2.10134 A6 2.09974 0.00001 0.00000 0.00018 0.00018 2.09992 A7 2.10230 0.00000 0.00000 -0.00016 -0.00016 2.10214 A8 2.09403 0.00001 0.00000 0.00025 0.00025 2.09428 A9 2.08679 -0.00002 0.00000 -0.00009 -0.00009 2.08670 A10 2.10893 0.00003 0.00000 0.00037 0.00037 2.10930 A11 2.08252 -0.00014 0.00000 -0.00216 -0.00216 2.08035 A12 2.09154 0.00011 0.00000 0.00178 0.00178 2.09332 A13 2.06209 -0.00005 0.00000 -0.00035 -0.00035 2.06174 A14 2.15051 -0.00017 0.00000 -0.00267 -0.00267 2.14784 A15 2.07058 0.00023 0.00000 0.00300 0.00300 2.07357 A16 2.11296 0.00005 0.00000 0.00072 0.00072 2.11368 A17 2.08729 -0.00003 0.00000 -0.00047 -0.00047 2.08682 A18 2.08293 -0.00002 0.00000 -0.00025 -0.00025 2.08269 A19 2.08694 0.00458 0.00000 0.00397 0.00427 2.09121 A20 2.04225 -0.00424 0.00000 -0.02343 -0.02396 2.01829 A21 2.11840 0.00467 0.00000 -0.01542 -0.01599 2.10241 A22 1.95902 0.00277 0.00000 0.02734 0.02744 1.98646 A23 1.18792 -0.01072 0.00000 0.03509 0.03515 1.22307 A24 1.90559 0.00150 0.00000 -0.00235 -0.00339 1.90220 A25 2.07894 0.00071 0.00000 0.01317 0.01298 2.09192 A26 2.07050 0.00048 0.00000 0.01367 0.01347 2.08397 A27 2.08940 -0.00201 0.00000 -0.03912 -0.03932 2.05008 A28 2.01533 -0.02531 0.00000 -0.12812 -0.12907 1.88625 A29 1.84591 0.00402 0.00000 0.01312 0.01317 1.85908 A30 1.92637 0.00464 0.00000 0.00529 0.00404 1.93040 A31 1.69066 0.00699 0.00000 0.05301 0.05356 1.74422 A32 1.84629 0.00690 0.00000 0.02489 0.02253 1.86882 A33 2.13627 -0.00100 0.00000 0.01772 0.01746 2.15373 D1 0.00711 -0.00002 0.00000 -0.00074 -0.00074 0.00637 D2 3.14102 -0.00001 0.00000 -0.00086 -0.00086 3.14015 D3 -3.13442 -0.00001 0.00000 -0.00002 -0.00002 -3.13444 D4 -0.00051 -0.00000 0.00000 -0.00014 -0.00014 -0.00065 D5 -0.00210 0.00003 0.00000 0.00152 0.00152 -0.00059 D6 3.13707 0.00002 0.00000 0.00098 0.00097 3.13804 D7 3.13942 0.00002 0.00000 0.00080 0.00080 3.14022 D8 -0.00459 0.00001 0.00000 0.00026 0.00026 -0.00433 D9 -0.00033 0.00000 0.00000 -0.00019 -0.00019 -0.00052 D10 3.12961 -0.00000 0.00000 -0.00034 -0.00034 3.12926 D11 -3.13424 -0.00000 0.00000 -0.00007 -0.00007 -3.13431 D12 -0.00431 -0.00001 0.00000 -0.00022 -0.00022 -0.00453 D13 -0.01161 0.00001 0.00000 0.00036 0.00036 -0.01124 D14 3.10838 -0.00001 0.00000 -0.00037 -0.00037 3.10801 D15 -3.14159 0.00001 0.00000 0.00051 0.00051 -3.14108 D16 -0.02160 -0.00001 0.00000 -0.00022 -0.00022 -0.02182 D17 0.01630 -0.00000 0.00000 0.00038 0.00038 0.01668 D18 -3.12132 0.00011 0.00000 0.00554 0.00553 -3.11579 D19 -3.10358 0.00002 0.00000 0.00117 0.00117 -3.10241 D20 0.04198 0.00013 0.00000 0.00633 0.00632 0.04830 D21 -0.00949 -0.00002 0.00000 -0.00133 -0.00132 -0.01082 D22 3.13451 -0.00001 0.00000 -0.00078 -0.00078 3.13373 D23 3.12831 -0.00012 0.00000 -0.00625 -0.00626 3.12205 D24 -0.01087 -0.00012 0.00000 -0.00571 -0.00572 -0.01658 D25 0.73763 -0.00500 0.00000 -0.00232 -0.00232 0.73531 D26 -3.08356 0.00068 0.00000 0.01970 0.01944 -3.06412 D27 -0.67544 0.00392 0.00000 -0.04143 -0.04116 -0.71660 D28 -2.39997 -0.00489 0.00000 0.00287 0.00287 -2.39710 D29 0.06203 0.00080 0.00000 0.02489 0.02462 0.08665 D30 2.47014 0.00403 0.00000 -0.03624 -0.03597 2.43417 D31 2.64648 -0.00051 0.00000 -0.02176 -0.02173 2.62474 D32 -0.17893 0.00268 0.00000 0.02789 0.02788 -0.15105 D33 0.15457 -0.00334 0.00000 -0.02490 -0.02477 0.12979 D34 -2.67084 -0.00016 0.00000 0.02475 0.02484 -2.64600 D35 -1.63598 -0.00061 0.00000 -0.02502 -0.02511 -1.66109 D36 1.82180 0.00257 0.00000 0.02464 0.02450 1.84630 D37 1.73226 0.00204 0.00000 0.06255 0.06168 1.79394 D38 -0.11409 0.00226 0.00000 0.04690 0.04707 -0.06702 D39 -2.45850 -0.00314 0.00000 0.00928 0.00981 -2.44869 D40 -0.22572 0.00278 0.00000 0.03763 0.03688 -0.18883 D41 -2.07207 0.00301 0.00000 0.02198 0.02228 -2.04979 D42 1.86671 -0.00240 0.00000 -0.01565 -0.01498 1.85173 D43 -2.09280 0.00278 0.00000 -0.00176 -0.00260 -2.09540 D44 2.34404 0.00300 0.00000 -0.01741 -0.01721 2.32683 D45 -0.00037 -0.00241 0.00000 -0.05504 -0.05447 -0.05484 Item Value Threshold Converged? Maximum Force 0.062376 0.000450 NO RMS Force 0.007373 0.000300 NO Maximum Displacement 0.142705 0.001800 NO RMS Displacement 0.038749 0.001200 NO Predicted change in Energy=-1.630616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042899 -0.030728 -0.006712 2 6 0 0.029917 -0.011100 1.382789 3 6 0 1.237656 0.006938 2.074838 4 6 0 2.443757 0.004744 1.385807 5 6 0 2.471148 -0.029039 -0.011850 6 6 0 1.251883 -0.039921 -0.694649 7 1 0 1.250429 -0.058593 -1.779134 8 6 0 3.734035 -0.065124 -0.798579 9 6 0 4.806162 -0.897227 -0.376385 10 1 0 5.487031 -1.308633 -1.106517 11 1 0 4.750162 -1.388078 0.585292 12 1 0 3.617902 -0.013701 -1.872935 13 1 0 3.371538 0.050755 1.943990 14 1 0 1.240912 0.033911 3.158316 15 1 0 -0.909551 -0.002543 1.922124 16 1 0 -0.889059 -0.038213 -0.559833 17 1 0 5.917784 0.158869 0.238663 18 5 0 5.080784 0.903371 -0.333339 19 1 0 4.721929 1.559409 0.593713 20 1 0 5.617997 1.361646 -1.291434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389700 0.000000 3 C 2.400356 1.392081 0.000000 4 C 2.775695 2.413894 1.389045 0.000000 5 C 2.428255 2.811574 2.424265 1.398334 0.000000 6 C 1.391037 2.410349 2.769920 2.398095 1.397477 7 H 2.144851 3.389641 3.854550 3.383031 2.148097 8 C 3.775277 4.299043 3.807049 2.537960 1.488330 9 C 4.855528 5.166472 4.422696 3.082180 2.517723 10 H 5.699227 6.136801 5.468906 4.147066 3.454158 11 H 4.934693 4.981243 4.062328 2.810744 2.719829 12 H 4.032831 4.844934 4.609870 3.463865 2.186074 13 H 3.858978 3.388982 2.138338 1.083726 2.154618 14 H 3.384792 2.149658 1.083819 2.142306 3.401088 15 H 2.151363 1.083308 2.152652 3.395933 3.894879 16 H 1.083765 2.149194 3.386214 3.859407 3.404609 17 H 5.883063 6.000408 5.029733 3.661770 3.460833 18 B 5.134151 5.412264 4.623044 3.273669 2.789793 19 H 4.978189 5.010400 4.091949 2.869575 2.820618 20 H 5.888203 6.345276 5.688093 4.368593 3.670694 6 7 8 9 10 6 C 0.000000 7 H 1.084647 0.000000 8 C 2.484455 2.670174 0.000000 9 C 3.670037 3.913343 1.421303 0.000000 10 H 4.440242 4.468088 2.171207 1.079783 0.000000 11 H 3.961532 4.427886 2.167446 1.081154 1.847027 12 H 2.643311 2.369755 1.081838 2.105289 2.399560 13 H 3.385790 4.286340 2.768847 2.888072 3.953334 14 H 3.853689 4.938327 4.677872 5.106089 6.166098 15 H 3.394215 4.285787 5.382289 6.225190 7.196861 16 H 2.145183 2.462625 4.629333 5.762561 6.524367 17 H 4.762481 5.089499 2.427922 1.652067 2.036816 18 B 3.959902 4.205629 1.722836 1.821928 2.378193 19 H 4.032239 4.505513 2.356590 2.642583 3.420793 20 H 4.624229 4.618504 2.414102 2.568832 2.679876 11 12 13 14 15 11 H 0.000000 12 H 3.035425 0.000000 13 H 2.411826 3.825411 0.000000 14 H 4.577919 5.564696 2.452435 0.000000 15 H 5.978225 5.907659 4.281476 2.480724 0.000000 16 H 5.910521 4.694415 4.942644 4.285629 2.482298 17 H 1.968893 3.126993 3.066464 5.514810 7.033676 18 B 2.490769 2.313310 2.972323 5.262341 6.464666 19 H 2.947634 3.126964 2.433688 4.584955 5.993157 20 H 3.440381 2.496017 4.151263 6.381382 7.402489 16 17 18 19 20 16 H 0.000000 17 H 6.856351 0.000000 18 B 6.047885 1.257791 0.000000 19 H 5.946953 1.875538 1.191045 0.000000 20 H 6.696015 1.969199 1.190193 2.096623 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 2.183437 -1.011839 0.038169 2 6 0 2.626191 0.305001 0.003994 3 6 0 1.692219 1.336941 -0.022240 4 6 0 0.332006 1.055492 -0.015017 5 6 0 -0.126951 -0.265223 0.005125 6 6 0 0.820833 -1.291647 0.038315 7 1 0 0.486291 -2.323145 0.061805 8 6 0 -1.571367 -0.623317 -0.018535 9 6 0 -2.458595 0.075105 -0.881747 10 1 0 -3.331474 -0.424863 -1.274233 11 1 0 -2.106631 0.951066 -1.408727 12 1 0 -1.793848 -1.677780 0.076246 13 1 0 -0.377295 1.874782 -0.004074 14 1 0 2.024722 2.368385 -0.037424 15 1 0 3.686505 0.527011 0.005107 16 1 0 2.898214 -1.826018 0.065582 17 1 0 -3.326739 1.047114 0.133560 18 5 0 -2.709335 0.275507 0.911683 19 1 0 -2.082029 1.072324 1.536309 20 1 0 -3.517675 -0.449487 1.399053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0155168 1.0825164 0.9365363 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 399.9426903603 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= 1.93D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999965 0.007557 0.002329 0.002737 Ang= 0.96 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) = -336.368982589 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000011239 -0.000143847 -0.000108849 2 6 0.000021775 0.000054983 0.000004640 3 6 0.000040988 -0.000108645 0.000063528 4 6 0.000157695 -0.000594907 -0.000136132 5 6 -0.002418570 0.004380405 -0.001589010 6 6 -0.000174184 0.000029492 0.000073812 7 1 -0.000006538 0.000161288 -0.000007897 8 6 0.004771576 -0.009082568 0.001014219 9 6 0.005798362 0.010094022 0.003740237 10 1 -0.000199094 -0.003441864 0.000563093 11 1 0.000381354 -0.003293098 -0.000630498 12 1 -0.002390306 0.003036952 -0.000145505 13 1 -0.000006770 0.000110027 0.000083049 14 1 0.000016843 0.000022074 -0.000006493 15 1 0.000001579 -0.000001902 -0.000000459 16 1 -0.000002035 -0.000036626 0.000004203 17 1 -0.002946790 -0.003458439 -0.003818033 18 5 -0.004335422 0.003577912 0.000359192 19 1 0.000534320 -0.000541529 0.000257323 20 1 0.000766455 -0.000763729 0.000279579 ------------------------------------------------------------------- Cartesian Forces: Max 0.010094022 RMS 0.002553680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009942613 RMS 0.001735387 Search for a saddle point. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08220 0.00220 0.00619 0.01369 0.01588 Eigenvalues --- 0.01663 0.01688 0.01733 0.02091 0.02249 Eigenvalues --- 0.02272 0.02379 0.02572 0.02765 0.02874 Eigenvalues --- 0.02887 0.04673 0.05025 0.05095 0.06109 Eigenvalues --- 0.08788 0.08992 0.10037 0.10918 0.11530 Eigenvalues --- 0.11946 0.12177 0.12352 0.12802 0.13630 Eigenvalues --- 0.17271 0.18850 0.19255 0.19564 0.19810 Eigenvalues --- 0.20964 0.22953 0.23471 0.28366 0.32491 Eigenvalues --- 0.35182 0.35486 0.35532 0.35725 0.35885 Eigenvalues --- 0.36282 0.36891 0.37139 0.38510 0.40839 Eigenvalues --- 0.41433 0.45567 0.45994 0.50372 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 D44 1 -0.61261 -0.40021 0.30731 0.26484 0.19547 D41 D39 A30 R18 D34 1 0.18542 -0.18088 0.17755 0.13519 0.12157 RFO step: Lambda0=1.998292891D-03 Lambda=-3.29800410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08449897 RMS(Int)= 0.00519329 Iteration 2 RMS(Cart)= 0.00697769 RMS(Int)= 0.00162196 Iteration 3 RMS(Cart)= 0.00004540 RMS(Int)= 0.00162175 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00162175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62615 0.00006 0.00000 -0.00048 -0.00049 2.62566 R2 2.62868 -0.00006 0.00000 0.00020 0.00020 2.62888 R3 2.04802 0.00000 0.00000 -0.00017 -0.00017 2.04785 R4 2.63065 0.00005 0.00000 0.00139 0.00138 2.63203 R5 2.04716 -0.00000 0.00000 -0.00004 -0.00004 2.04712 R6 2.62491 -0.00003 0.00000 -0.00170 -0.00170 2.62321 R7 2.04812 -0.00001 0.00000 -0.00015 -0.00015 2.04797 R8 2.64247 -0.00007 0.00000 0.00043 0.00044 2.64291 R9 2.04795 0.00004 0.00000 0.00011 0.00011 2.04806 R10 2.64085 0.00012 0.00000 -0.00038 -0.00037 2.64048 R11 2.81254 0.00126 0.00000 -0.00278 -0.00278 2.80975 R12 2.04969 0.00001 0.00000 -0.00009 -0.00009 2.04960 R13 2.68587 0.00364 0.00000 -0.05808 -0.05808 2.62780 R14 2.04438 0.00055 0.00000 0.00039 0.00039 2.04476 R15 3.25569 -0.00613 0.00000 0.12278 0.12278 3.37846 R16 2.04049 0.00080 0.00000 0.00262 0.00262 2.04312 R17 2.04309 0.00091 0.00000 0.00310 0.00310 2.04618 R18 2.37688 -0.00165 0.00000 -0.03045 -0.03045 2.34643 R19 2.25075 -0.00026 0.00000 -0.00876 -0.00876 2.24199 R20 2.24914 -0.00017 0.00000 -0.00043 -0.00043 2.24871 A1 2.09751 -0.00005 0.00000 -0.00023 -0.00023 2.09727 A2 2.09712 0.00002 0.00000 0.00027 0.00027 2.09739 A3 2.08856 0.00003 0.00000 -0.00004 -0.00004 2.08852 A4 2.08190 0.00004 0.00000 0.00118 0.00117 2.08307 A5 2.10134 -0.00002 0.00000 -0.00056 -0.00056 2.10078 A6 2.09992 -0.00002 0.00000 -0.00061 -0.00061 2.09932 A7 2.10214 -0.00001 0.00000 -0.00054 -0.00054 2.10160 A8 2.09428 0.00002 0.00000 -0.00000 -0.00000 2.09428 A9 2.08670 -0.00001 0.00000 0.00056 0.00056 2.08726 A10 2.10930 -0.00002 0.00000 -0.00111 -0.00109 2.10821 A11 2.08035 -0.00007 0.00000 0.00015 0.00014 2.08049 A12 2.09332 0.00009 0.00000 0.00091 0.00090 2.09421 A13 2.06174 0.00005 0.00000 0.00244 0.00240 2.06413 A14 2.14784 -0.00034 0.00000 0.00243 0.00234 2.15019 A15 2.07357 0.00029 0.00000 -0.00504 -0.00512 2.06845 A16 2.11368 -0.00001 0.00000 -0.00169 -0.00167 2.11201 A17 2.08682 -0.00000 0.00000 0.00049 0.00048 2.08730 A18 2.08269 0.00001 0.00000 0.00120 0.00119 2.08387 A19 2.09121 0.00315 0.00000 0.07559 0.07342 2.16464 A20 2.01829 -0.00325 0.00000 -0.03092 -0.04208 1.97620 A21 2.10241 0.00179 0.00000 -0.04300 -0.04527 2.05714 A22 1.98646 0.00212 0.00000 0.06142 0.05830 2.04476 A23 1.22307 -0.00483 0.00000 -0.00838 -0.00402 1.21904 A24 1.90220 0.00100 0.00000 -0.05745 -0.06107 1.84112 A25 2.09192 0.00116 0.00000 -0.00015 -0.00082 2.09109 A26 2.08397 0.00102 0.00000 0.01607 0.01540 2.09937 A27 2.05008 -0.00286 0.00000 -0.04003 -0.04077 2.00931 A28 1.88625 -0.00994 0.00000 0.03079 0.03101 1.91726 A29 1.85908 0.00174 0.00000 -0.04448 -0.04606 1.81301 A30 1.93040 0.00152 0.00000 -0.06511 -0.06671 1.86369 A31 1.74422 0.00309 0.00000 0.07872 0.07912 1.82335 A32 1.86882 0.00177 0.00000 -0.01818 -0.01800 1.85083 A33 2.15373 -0.00005 0.00000 0.03687 0.03362 2.18735 D1 0.00637 -0.00003 0.00000 -0.00201 -0.00202 0.00435 D2 3.14015 -0.00002 0.00000 -0.00176 -0.00177 3.13839 D3 -3.13444 -0.00002 0.00000 -0.00064 -0.00064 -3.13507 D4 -0.00065 -0.00000 0.00000 -0.00039 -0.00038 -0.00104 D5 -0.00059 0.00004 0.00000 0.00372 0.00373 0.00314 D6 3.13804 0.00003 0.00000 0.00388 0.00389 -3.14125 D7 3.14022 0.00002 0.00000 0.00235 0.00235 -3.14061 D8 -0.00433 0.00002 0.00000 0.00251 0.00252 -0.00182 D9 -0.00052 0.00000 0.00000 -0.00213 -0.00214 -0.00266 D10 3.12926 0.00000 0.00000 -0.00037 -0.00037 3.12890 D11 -3.13431 -0.00001 0.00000 -0.00239 -0.00239 -3.13670 D12 -0.00453 -0.00001 0.00000 -0.00062 -0.00062 -0.00515 D13 -0.01124 0.00002 0.00000 0.00468 0.00469 -0.00655 D14 3.10801 0.00001 0.00000 0.00208 0.00209 3.11011 D15 -3.14108 0.00002 0.00000 0.00293 0.00293 -3.13815 D16 -0.02182 0.00001 0.00000 0.00032 0.00033 -0.02149 D17 0.01668 -0.00002 0.00000 -0.00294 -0.00295 0.01373 D18 -3.11579 0.00021 0.00000 0.01949 0.01954 -3.09625 D19 -3.10241 -0.00001 0.00000 -0.00030 -0.00032 -3.10273 D20 0.04830 0.00022 0.00000 0.02212 0.02217 0.07047 D21 -0.01082 -0.00001 0.00000 -0.00124 -0.00123 -0.01205 D22 3.13373 -0.00001 0.00000 -0.00139 -0.00140 3.13233 D23 3.12205 -0.00023 0.00000 -0.02265 -0.02261 3.09944 D24 -0.01658 -0.00023 0.00000 -0.02280 -0.02278 -0.03936 D25 0.73531 -0.00278 0.00000 -0.17618 -0.17597 0.55934 D26 -3.06412 0.00104 0.00000 0.00852 0.00629 -3.05783 D27 -0.71660 0.00078 0.00000 -0.18337 -0.18131 -0.89791 D28 -2.39710 -0.00255 0.00000 -0.15365 -0.15346 -2.55057 D29 0.08665 0.00127 0.00000 0.03105 0.02880 0.11545 D30 2.43417 0.00101 0.00000 -0.16084 -0.15881 2.27536 D31 2.62474 -0.00056 0.00000 0.00260 0.00500 2.62974 D32 -0.15105 0.00212 0.00000 0.08503 0.08726 -0.06380 D33 0.12979 -0.00241 0.00000 -0.14620 -0.14910 -0.01931 D34 -2.64600 0.00028 0.00000 -0.06376 -0.06685 -2.71285 D35 -1.66109 -0.00116 0.00000 -0.06161 -0.06084 -1.72193 D36 1.84630 0.00153 0.00000 0.02082 0.02142 1.86772 D37 1.79394 0.00265 0.00000 0.16204 0.16065 1.95459 D38 -0.06702 0.00247 0.00000 0.07981 0.07949 0.01248 D39 -2.44869 -0.00021 0.00000 0.12196 0.11970 -2.32899 D40 -0.18883 0.00155 0.00000 0.07182 0.07177 -0.11706 D41 -2.04979 0.00137 0.00000 -0.01040 -0.00939 -2.05918 D42 1.85173 -0.00131 0.00000 0.03174 0.03082 1.88254 D43 -2.09540 0.00065 0.00000 -0.00829 -0.00704 -2.10244 D44 2.32683 0.00047 0.00000 -0.09051 -0.08820 2.23863 D45 -0.05484 -0.00221 0.00000 -0.04837 -0.04799 -0.10283 Item Value Threshold Converged? Maximum Force 0.009943 0.000450 NO RMS Force 0.001735 0.000300 NO Maximum Displacement 0.284663 0.001800 NO RMS Displacement 0.086278 0.001200 NO Predicted change in Energy=-1.034104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051490 0.036697 -0.016640 2 6 0 0.020500 0.024068 1.372396 3 6 0 1.217902 -0.033858 2.081478 4 6 0 2.431271 -0.081780 1.408884 5 6 0 2.475522 -0.080764 0.011019 6 6 0 1.268225 -0.013414 -0.689189 7 1 0 1.281622 -0.002725 -1.773654 8 6 0 3.740265 -0.187007 -0.763502 9 6 0 4.856388 -0.898417 -0.337065 10 1 0 5.524117 -1.337824 -1.065071 11 1 0 4.863378 -1.370788 0.637233 12 1 0 3.596410 -0.087431 -1.831306 13 1 0 3.352233 -0.096721 1.980022 14 1 0 1.206416 -0.032322 3.165154 15 1 0 -0.924994 0.065963 1.899464 16 1 0 -0.871868 0.087660 -0.581583 17 1 0 6.011698 0.309506 0.152856 18 5 0 5.068084 0.937807 -0.353699 19 1 0 4.628597 1.583570 0.539277 20 1 0 5.478062 1.374523 -1.381910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389439 0.000000 3 C 2.401581 1.392811 0.000000 4 C 2.776600 2.413369 1.388144 0.000000 5 C 2.427034 2.809176 2.422934 1.398566 0.000000 6 C 1.391142 2.410053 2.771199 2.399846 1.397281 7 H 2.145199 3.389510 3.855784 3.384744 2.148615 8 C 3.770266 4.294562 3.805217 2.538464 1.486857 9 C 4.905523 5.211435 4.453695 3.097811 2.541307 10 H 5.739177 6.171369 5.490408 4.154973 3.468731 11 H 5.055970 5.093089 4.142792 2.858695 2.785348 12 H 3.984329 4.802423 4.579306 3.443314 2.156524 13 H 3.859969 3.388841 2.137666 1.083786 2.155423 14 H 3.385621 2.150246 1.083738 2.141774 3.400226 15 H 2.150774 1.083289 2.152927 3.395145 3.892462 16 H 1.083674 2.149046 3.387300 3.860233 3.403611 17 H 5.968855 6.120720 5.178606 3.814469 3.560473 18 B 5.108015 5.412248 4.658124 3.331522 2.809249 19 H 4.863308 4.935656 4.077659 2.890995 2.772146 20 H 5.753383 6.260584 5.668118 4.380900 3.615710 6 7 8 9 10 6 C 0.000000 7 H 1.084601 0.000000 8 C 2.479242 2.664450 0.000000 9 C 3.712430 3.955377 1.390570 0.000000 10 H 4.473026 4.503703 2.144167 1.081171 0.000000 11 H 4.065340 4.529123 2.150530 1.082793 1.826336 12 H 2.594293 2.317055 1.082042 2.116128 2.422117 13 H 3.387435 4.287931 2.772299 2.876473 3.940813 14 H 3.854885 4.939469 4.677462 5.132052 6.183985 15 H 3.393764 4.285518 5.377734 6.273474 7.235338 16 H 2.145179 2.463072 4.623884 5.817651 6.570722 17 H 4.828443 5.116889 2.499129 1.741793 2.105891 18 B 3.931451 4.151887 1.787806 1.848462 2.427450 19 H 3.918110 4.366718 2.370930 2.641992 3.451148 20 H 4.486531 4.434003 2.416763 2.577680 2.731178 11 12 13 14 15 11 H 0.000000 12 H 3.057106 0.000000 13 H 2.389538 3.819153 0.000000 14 H 4.642763 5.538927 2.452185 0.000000 15 H 6.096124 5.863895 4.281077 2.480835 0.000000 16 H 6.041990 4.643056 4.943566 4.286222 2.481711 17 H 2.092044 3.150885 3.252124 5.681683 7.157349 18 B 2.520608 2.323846 3.075816 5.313751 6.461721 19 H 2.965291 3.078525 2.555040 4.606263 5.915709 20 H 3.462876 2.424847 4.241025 6.395464 7.312925 16 17 18 19 20 16 H 0.000000 17 H 6.926190 0.000000 18 B 6.004807 1.241680 0.000000 19 H 5.809405 1.919773 1.186407 0.000000 20 H 6.528258 1.942817 1.189967 2.110983 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 2.174898 -1.023500 0.043825 2 6 0 2.632014 0.288580 0.038293 3 6 0 1.710699 1.332331 -0.002774 4 6 0 0.348804 1.066401 -0.041059 5 6 0 -0.123749 -0.249898 -0.047043 6 6 0 0.809795 -1.288333 0.003387 7 1 0 0.463190 -2.316048 0.008417 8 6 0 -1.566416 -0.596491 -0.143631 9 6 0 -2.503148 0.158852 -0.840533 10 1 0 -3.366421 -0.324476 -1.276522 11 1 0 -2.213893 1.091934 -1.307578 12 1 0 -1.757511 -1.657520 -0.051346 13 1 0 -0.351620 1.893442 -0.042898 14 1 0 2.055349 2.359780 0.004438 15 1 0 3.694196 0.498581 0.072696 16 1 0 2.879823 -1.845689 0.081691 17 1 0 -3.440859 0.970440 0.382523 18 5 0 -2.693643 0.192685 0.997776 19 1 0 -1.994910 0.901490 1.643477 20 1 0 -3.396501 -0.663014 1.433427 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9839428 1.0736656 0.9335064 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 399.1824722003 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999744 -0.022433 -0.002826 0.001031 Ang= -2.59 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) = -336.369124509 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000021437 0.000193583 -0.000137927 2 6 0.000109300 -0.000036195 0.000067685 3 6 -0.000137278 0.000099766 0.000078362 4 6 0.000074399 -0.000197257 -0.000069751 5 6 0.000398219 -0.000030989 0.001211283 6 6 0.000001145 0.000203206 0.000301388 7 1 0.000025561 -0.000080493 -0.000020289 8 6 -0.008370486 0.004302276 -0.004044553 9 6 0.003194543 -0.003772358 0.000729720 10 1 0.001589557 0.001674898 0.000394873 11 1 0.001062221 0.002190703 0.000906020 12 1 0.001370476 -0.000964601 -0.000558472 13 1 0.000034097 -0.000126866 -0.000029794 14 1 -0.000020278 -0.000002561 0.000011160 15 1 -0.000005268 -0.000032161 0.000004155 16 1 -0.000013651 0.000013357 0.000013243 17 1 -0.000676878 -0.000275459 0.000227956 18 5 0.001659917 -0.005375233 0.000294425 19 1 0.000331524 0.000969402 0.000409390 20 1 -0.000648556 0.001246982 0.000211126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008370486 RMS 0.001745291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005267577 RMS 0.001078862 Search for a saddle point. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07932 0.00055 0.00643 0.01559 0.01620 Eigenvalues --- 0.01670 0.01713 0.01753 0.02091 0.02254 Eigenvalues --- 0.02275 0.02380 0.02572 0.02767 0.02874 Eigenvalues --- 0.02930 0.04649 0.05030 0.05509 0.06127 Eigenvalues --- 0.08785 0.08996 0.10048 0.10918 0.11531 Eigenvalues --- 0.11950 0.12202 0.12352 0.12802 0.13622 Eigenvalues --- 0.17285 0.18852 0.19286 0.19564 0.19837 Eigenvalues --- 0.21100 0.22959 0.23473 0.28368 0.32497 Eigenvalues --- 0.35182 0.35486 0.35532 0.35725 0.35885 Eigenvalues --- 0.36282 0.36882 0.37138 0.38326 0.40837 Eigenvalues --- 0.41431 0.45566 0.45993 0.50372 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 D41 1 0.63355 0.39228 -0.29338 -0.27767 -0.17831 A30 D44 D39 R18 D34 1 -0.17648 -0.17421 0.15426 -0.13797 -0.12602 RFO step: Lambda0=1.288797047D-04 Lambda=-1.56387206D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12417290 RMS(Int)= 0.00800839 Iteration 2 RMS(Cart)= 0.01663643 RMS(Int)= 0.00026443 Iteration 3 RMS(Cart)= 0.00019298 RMS(Int)= 0.00024245 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62566 0.00006 0.00000 -0.00105 -0.00105 2.62461 R2 2.62888 -0.00004 0.00000 0.00059 0.00059 2.62947 R3 2.04785 0.00001 0.00000 -0.00008 -0.00008 2.04776 R4 2.63203 -0.00008 0.00000 0.00134 0.00134 2.63337 R5 2.04712 0.00001 0.00000 -0.00007 -0.00007 2.04705 R6 2.62321 0.00011 0.00000 -0.00183 -0.00183 2.62139 R7 2.04797 0.00001 0.00000 -0.00004 -0.00004 2.04793 R8 2.64291 -0.00001 0.00000 0.00134 0.00134 2.64424 R9 2.04806 0.00001 0.00000 0.00006 0.00006 2.04811 R10 2.64048 -0.00014 0.00000 -0.00097 -0.00097 2.63951 R11 2.80975 0.00033 0.00000 -0.00802 -0.00802 2.80174 R12 2.04960 0.00002 0.00000 -0.00002 -0.00002 2.04958 R13 2.62780 0.00527 0.00000 0.03243 0.03243 2.66022 R14 2.04476 0.00028 0.00000 -0.00118 -0.00118 2.04359 R15 3.37846 -0.00140 0.00000 0.02937 0.02937 3.40783 R16 2.04312 0.00004 0.00000 -0.00055 -0.00055 2.04257 R17 2.04618 -0.00013 0.00000 -0.00162 -0.00162 2.04456 R18 2.34643 -0.00028 0.00000 -0.01445 -0.01445 2.33199 R19 2.24199 0.00071 0.00000 0.00457 0.00457 2.24656 R20 2.24871 0.00005 0.00000 0.00165 0.00165 2.25036 A1 2.09727 -0.00003 0.00000 -0.00032 -0.00032 2.09696 A2 2.09739 -0.00001 0.00000 0.00022 0.00022 2.09761 A3 2.08852 0.00003 0.00000 0.00010 0.00010 2.08861 A4 2.08307 0.00002 0.00000 -0.00014 -0.00014 2.08292 A5 2.10078 -0.00001 0.00000 0.00045 0.00045 2.10123 A6 2.09932 -0.00001 0.00000 -0.00029 -0.00029 2.09902 A7 2.10160 -0.00006 0.00000 0.00038 0.00038 2.10197 A8 2.09428 0.00001 0.00000 -0.00037 -0.00038 2.09391 A9 2.08726 0.00005 0.00000 0.00003 0.00003 2.08729 A10 2.10821 0.00004 0.00000 -0.00011 -0.00011 2.10810 A11 2.08049 0.00003 0.00000 -0.00332 -0.00332 2.07717 A12 2.09421 -0.00006 0.00000 0.00340 0.00340 2.09761 A13 2.06413 -0.00003 0.00000 -0.00034 -0.00035 2.06378 A14 2.15019 -0.00029 0.00000 0.00156 0.00154 2.15173 A15 2.06845 0.00033 0.00000 -0.00093 -0.00095 2.06750 A16 2.11201 0.00007 0.00000 0.00057 0.00057 2.11258 A17 2.08730 -0.00000 0.00000 0.00015 0.00015 2.08744 A18 2.08387 -0.00006 0.00000 -0.00071 -0.00071 2.08316 A19 2.16464 0.00121 0.00000 0.00987 0.00870 2.17334 A20 1.97620 -0.00017 0.00000 0.03309 0.03275 2.00895 A21 2.05714 0.00165 0.00000 -0.02763 -0.02715 2.02999 A22 2.04476 -0.00009 0.00000 -0.01461 -0.01525 2.02951 A23 1.21904 -0.00497 0.00000 -0.03260 -0.03274 1.18630 A24 1.84112 0.00102 0.00000 -0.00922 -0.00930 1.83182 A25 2.09109 0.00114 0.00000 0.01261 0.01189 2.10298 A26 2.09937 0.00010 0.00000 0.01379 0.01308 2.11245 A27 2.00931 -0.00009 0.00000 -0.00045 -0.00121 2.00809 A28 1.91726 -0.00109 0.00000 0.02662 0.02647 1.94373 A29 1.81301 0.00108 0.00000 0.00007 -0.00016 1.81286 A30 1.86369 0.00050 0.00000 -0.00497 -0.00519 1.85849 A31 1.82335 -0.00020 0.00000 0.00831 0.00812 1.83147 A32 1.85083 0.00069 0.00000 0.01648 0.01629 1.86711 A33 2.18735 -0.00117 0.00000 -0.03846 -0.03873 2.14862 D1 0.00435 0.00003 0.00000 0.00026 0.00026 0.00461 D2 3.13839 0.00004 0.00000 0.00193 0.00193 3.14032 D3 -3.13507 -0.00000 0.00000 -0.00041 -0.00041 -3.13549 D4 -0.00104 0.00001 0.00000 0.00126 0.00126 0.00022 D5 0.00314 -0.00007 0.00000 -0.00057 -0.00057 0.00257 D6 -3.14125 -0.00002 0.00000 0.00146 0.00145 -3.13980 D7 -3.14061 -0.00003 0.00000 0.00010 0.00010 -3.14052 D8 -0.00182 0.00001 0.00000 0.00212 0.00212 0.00031 D9 -0.00266 0.00000 0.00000 -0.00166 -0.00166 -0.00432 D10 3.12890 0.00001 0.00000 0.00204 0.00204 3.13093 D11 -3.13670 -0.00001 0.00000 -0.00333 -0.00333 -3.14004 D12 -0.00515 -0.00000 0.00000 0.00037 0.00037 -0.00478 D13 -0.00655 0.00000 0.00000 0.00340 0.00340 -0.00315 D14 3.11011 0.00002 0.00000 0.00201 0.00201 3.11212 D15 -3.13815 -0.00001 0.00000 -0.00028 -0.00028 -3.13843 D16 -0.02149 0.00001 0.00000 -0.00167 -0.00167 -0.02316 D17 0.01373 -0.00004 0.00000 -0.00364 -0.00364 0.01010 D18 -3.09625 -0.00013 0.00000 -0.01436 -0.01437 -3.11062 D19 -3.10273 -0.00005 0.00000 -0.00214 -0.00213 -3.10486 D20 0.07047 -0.00014 0.00000 -0.01286 -0.01286 0.05761 D21 -0.01205 0.00007 0.00000 0.00223 0.00223 -0.00982 D22 3.13233 0.00003 0.00000 0.00020 0.00021 3.13254 D23 3.09944 0.00014 0.00000 0.01249 0.01248 3.11192 D24 -0.03936 0.00010 0.00000 0.01046 0.01045 -0.02891 D25 0.55934 -0.00251 0.00000 -0.24795 -0.24839 0.31095 D26 -3.05783 -0.00040 0.00000 -0.18665 -0.18613 3.03923 D27 -0.89791 0.00233 0.00000 -0.19329 -0.19337 -1.09129 D28 -2.55057 -0.00259 0.00000 -0.25871 -0.25915 -2.80972 D29 0.11545 -0.00048 0.00000 -0.19740 -0.19689 -0.08144 D30 2.27536 0.00224 0.00000 -0.20405 -0.20414 2.07123 D31 2.62974 0.00243 0.00000 0.06403 0.06389 2.69363 D32 -0.06380 -0.00046 0.00000 -0.00173 -0.00203 -0.06582 D33 -0.01931 0.00025 0.00000 -0.01150 -0.01097 -0.03029 D34 -2.71285 -0.00264 0.00000 -0.07726 -0.07689 -2.78974 D35 -1.72193 0.00137 0.00000 0.01010 0.00996 -1.71198 D36 1.86772 -0.00152 0.00000 -0.05566 -0.05596 1.81176 D37 1.95459 -0.00098 0.00000 0.02645 0.02661 1.98120 D38 0.01248 -0.00084 0.00000 0.00617 0.00634 0.01881 D39 -2.32899 -0.00044 0.00000 0.05635 0.05648 -2.27251 D40 -0.11706 -0.00015 0.00000 0.02475 0.02458 -0.09249 D41 -2.05918 -0.00001 0.00000 0.00446 0.00430 -2.05487 D42 1.88254 0.00039 0.00000 0.05464 0.05444 1.93699 D43 -2.10244 0.00093 0.00000 0.04248 0.04250 -2.05993 D44 2.23863 0.00107 0.00000 0.02219 0.02223 2.26086 D45 -0.10283 0.00147 0.00000 0.07237 0.07237 -0.03046 Item Value Threshold Converged? Maximum Force 0.005268 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.489796 0.001800 NO RMS Displacement 0.135129 0.001200 NO Predicted change in Energy=-9.653950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066638 0.155074 -0.013094 2 6 0 0.021919 0.062750 1.371994 3 6 0 1.205355 -0.129928 2.082100 4 6 0 2.416645 -0.233964 1.414107 5 6 0 2.474227 -0.151616 0.018446 6 6 0 1.282489 0.050144 -0.681560 7 1 0 1.307383 0.125212 -1.763262 8 6 0 3.731885 -0.293342 -0.753794 9 6 0 4.915722 -0.866707 -0.252308 10 1 0 5.635106 -1.314733 -0.923176 11 1 0 4.985721 -1.190954 0.777519 12 1 0 3.611470 -0.306200 -1.828412 13 1 0 3.326174 -0.355910 1.990772 14 1 0 1.183496 -0.193496 3.163732 15 1 0 -0.922294 0.145061 1.896518 16 1 0 -0.844641 0.310525 -0.578479 17 1 0 5.997247 0.445970 0.093607 18 5 0 5.004678 0.945774 -0.442905 19 1 0 4.524788 1.644245 0.390855 20 1 0 5.351304 1.348836 -1.508497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388882 0.000000 3 C 2.401612 1.393519 0.000000 4 C 2.776830 2.413405 1.387178 0.000000 5 C 2.427249 2.809245 2.422638 1.399274 0.000000 6 C 1.391456 2.409622 2.770594 2.399760 1.396767 7 H 2.145560 3.389122 3.855167 3.384545 2.147706 8 C 3.766132 4.290644 3.801625 2.536371 1.482615 9 C 4.961338 5.239423 4.445124 3.069640 2.558429 10 H 5.830644 6.218772 5.482530 4.121825 3.497234 11 H 5.160837 5.154076 4.137496 2.814467 2.822059 12 H 4.009237 4.823235 4.594841 3.456408 2.174420 13 H 3.860202 3.387664 2.134780 1.083816 2.158152 14 H 3.385424 2.150639 1.083719 2.140907 3.400083 15 H 2.150513 1.083254 2.153357 3.394833 3.892496 16 H 1.083631 2.148643 3.387501 3.860422 3.403642 17 H 5.938698 6.122555 5.219961 3.876434 3.574133 18 B 5.019381 5.376010 4.686965 3.396791 2.796479 19 H 4.717617 4.872329 4.126335 3.003162 2.751110 20 H 5.620408 6.193027 5.680495 4.433858 3.586151 6 7 8 9 10 6 C 0.000000 7 H 1.084589 0.000000 8 C 2.474418 2.659403 0.000000 9 C 3.771639 4.035715 1.407730 0.000000 10 H 4.567991 4.637711 2.166605 1.080881 0.000000 11 H 4.169312 4.660260 2.173184 1.081934 1.824660 12 H 2.620383 2.345032 1.081420 2.121166 2.435506 13 H 3.388642 4.289495 2.775097 2.796245 3.839479 14 H 3.854275 4.938845 4.674535 5.104122 6.146285 15 H 3.393606 4.285539 5.373801 6.302663 7.285682 16 H 2.145485 2.463587 4.619522 5.888467 6.689350 17 H 4.794425 5.054273 2.529137 1.735648 2.065204 18 B 3.835858 4.010817 1.803348 1.824645 2.395410 19 H 3.768785 4.159252 2.386035 2.621330 3.422723 20 H 4.350366 4.232665 2.426694 2.583868 2.741851 11 12 13 14 15 11 H 0.000000 12 H 3.076074 0.000000 13 H 2.218868 3.830148 0.000000 14 H 4.598462 5.552411 2.448119 0.000000 15 H 6.159686 5.885045 4.278941 2.480887 0.000000 16 H 6.171409 4.669005 4.943773 4.286201 2.481737 17 H 2.042166 3.154655 3.372963 5.745154 7.156891 18 B 2.460772 2.329828 3.230254 5.376542 6.422074 19 H 2.898331 3.092496 2.827902 4.714910 5.846818 20 H 3.436576 2.422501 4.387732 6.448189 7.238869 16 17 18 19 20 16 H 0.000000 17 H 6.876153 0.000000 18 B 5.885275 1.234035 0.000000 19 H 5.616867 1.921550 1.188828 0.000000 20 H 6.350807 1.949141 1.190838 2.092352 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 2.161174 -1.035852 0.033041 2 6 0 2.631450 0.269497 0.095490 3 6 0 1.723145 1.325405 0.051486 4 6 0 0.362693 1.077871 -0.058782 5 6 0 -0.123275 -0.232281 -0.131595 6 6 0 0.796224 -1.282327 -0.077910 7 1 0 0.438545 -2.305189 -0.124304 8 6 0 -1.560836 -0.559347 -0.288416 9 6 0 -2.541372 0.347325 -0.733613 10 1 0 -3.441617 -0.010206 -1.213232 11 1 0 -2.294663 1.381345 -0.934902 12 1 0 -1.779852 -1.608924 -0.429440 13 1 0 -0.325306 1.915304 -0.063180 14 1 0 2.078134 2.347692 0.109452 15 1 0 3.693142 0.465903 0.183081 16 1 0 2.854965 -1.867358 0.071852 17 1 0 -3.437433 0.840210 0.668747 18 5 0 -2.650946 -0.031904 1.047821 19 1 0 -1.923123 0.521257 1.807821 20 1 0 -3.303273 -0.982263 1.346790 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9670564 1.0753639 0.9342742 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 399.0378437068 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998692 -0.051027 -0.003084 0.001421 Ang= -5.86 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) = -336.369291149 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000316437 0.000015860 -0.000546637 2 6 0.000317420 -0.000051090 0.000477122 3 6 -0.000663402 0.000188019 0.000043993 4 6 0.000497469 0.000613864 -0.000240559 5 6 -0.000151603 -0.000303766 -0.000150130 6 6 -0.000825481 -0.000292426 0.000146456 7 1 0.000028861 -0.000078516 0.000040885 8 6 0.009961618 -0.002578440 0.003683078 9 6 -0.005615970 0.001636774 -0.002387469 10 1 -0.001135349 -0.000397750 -0.000699775 11 1 -0.001270000 -0.000763719 -0.000337082 12 1 -0.000806217 -0.000494263 -0.000013676 13 1 -0.000252284 -0.000314674 -0.000067655 14 1 -0.000008002 -0.000034053 -0.000003353 15 1 -0.000009896 -0.000011559 0.000009976 16 1 -0.000011578 0.000017761 0.000004309 17 1 0.000314912 0.000843657 0.000217922 18 5 -0.001054710 0.002640812 -0.000340344 19 1 0.000260988 -0.000196015 0.000320074 20 1 0.000106787 -0.000440478 -0.000157135 ------------------------------------------------------------------- Cartesian Forces: Max 0.009961618 RMS 0.001717557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008159279 RMS 0.001122662 Search for a saddle point. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08041 0.00083 0.00650 0.01563 0.01621 Eigenvalues --- 0.01670 0.01713 0.01752 0.02092 0.02256 Eigenvalues --- 0.02275 0.02382 0.02572 0.02768 0.02874 Eigenvalues --- 0.02939 0.04691 0.05065 0.05698 0.06166 Eigenvalues --- 0.08793 0.09021 0.10071 0.10919 0.11531 Eigenvalues --- 0.11950 0.12223 0.12352 0.12802 0.13629 Eigenvalues --- 0.17393 0.18861 0.19337 0.19564 0.19908 Eigenvalues --- 0.21481 0.22963 0.23474 0.28369 0.32506 Eigenvalues --- 0.35182 0.35486 0.35532 0.35725 0.35885 Eigenvalues --- 0.36282 0.36881 0.37139 0.38285 0.40837 Eigenvalues --- 0.41432 0.45566 0.45994 0.50372 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 A30 1 -0.62828 -0.39326 0.29063 0.28017 0.18190 D41 D44 D39 R18 D34 1 0.17222 0.16564 -0.16010 0.13786 0.13309 RFO step: Lambda0=2.454088192D-04 Lambda=-7.42300879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02774789 RMS(Int)= 0.00036149 Iteration 2 RMS(Cart)= 0.00052489 RMS(Int)= 0.00007359 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62461 0.00028 0.00000 0.00120 0.00120 2.62581 R2 2.62947 -0.00038 0.00000 -0.00124 -0.00124 2.62823 R3 2.04776 0.00001 0.00000 0.00005 0.00005 2.04781 R4 2.63337 -0.00038 0.00000 -0.00155 -0.00155 2.63182 R5 2.04705 0.00001 0.00000 0.00007 0.00007 2.04712 R6 2.62139 0.00044 0.00000 0.00181 0.00182 2.62320 R7 2.04793 -0.00000 0.00000 0.00002 0.00002 2.04796 R8 2.64424 -0.00008 0.00000 -0.00110 -0.00110 2.64314 R9 2.04811 -0.00021 0.00000 -0.00037 -0.00037 2.04775 R10 2.63951 0.00041 0.00000 0.00099 0.00099 2.64049 R11 2.80174 0.00047 0.00000 0.00629 0.00629 2.80802 R12 2.04958 -0.00005 0.00000 0.00002 0.00002 2.04960 R13 2.66022 -0.00816 0.00000 -0.02092 -0.02092 2.63930 R14 2.04359 0.00011 0.00000 0.00149 0.00149 2.04508 R15 3.40783 0.00170 0.00000 -0.02145 -0.02145 3.38638 R16 2.04257 -0.00016 0.00000 -0.00014 -0.00014 2.04243 R17 2.04456 -0.00017 0.00000 0.00005 0.00005 2.04461 R18 2.33199 0.00001 0.00000 0.00976 0.00976 2.34175 R19 2.24656 0.00000 0.00000 -0.00072 -0.00072 2.24584 R20 2.25036 0.00002 0.00000 -0.00022 -0.00022 2.25014 A1 2.09696 -0.00001 0.00000 -0.00018 -0.00018 2.09677 A2 2.09761 -0.00001 0.00000 -0.00020 -0.00020 2.09741 A3 2.08861 0.00001 0.00000 0.00038 0.00038 2.08900 A4 2.08292 0.00000 0.00000 -0.00010 -0.00010 2.08282 A5 2.10123 0.00000 0.00000 -0.00017 -0.00017 2.10106 A6 2.09902 -0.00001 0.00000 0.00028 0.00028 2.09930 A7 2.10197 0.00003 0.00000 -0.00007 -0.00007 2.10190 A8 2.09391 -0.00002 0.00000 0.00031 0.00031 2.09422 A9 2.08729 -0.00001 0.00000 -0.00023 -0.00023 2.08706 A10 2.10810 0.00003 0.00000 0.00049 0.00049 2.10859 A11 2.07717 -0.00009 0.00000 -0.00058 -0.00058 2.07658 A12 2.09761 0.00006 0.00000 0.00022 0.00021 2.09783 A13 2.06378 -0.00022 0.00000 -0.00095 -0.00096 2.06283 A14 2.15173 0.00025 0.00000 0.00005 0.00005 2.15177 A15 2.06750 -0.00003 0.00000 0.00096 0.00096 2.06845 A16 2.11258 0.00017 0.00000 0.00086 0.00086 2.11344 A17 2.08744 -0.00004 0.00000 -0.00006 -0.00006 2.08738 A18 2.08316 -0.00012 0.00000 -0.00080 -0.00080 2.08236 A19 2.17334 -0.00096 0.00000 0.00193 0.00177 2.17511 A20 2.00895 0.00048 0.00000 -0.01640 -0.01650 1.99245 A21 2.02999 -0.00213 0.00000 0.00122 0.00119 2.03118 A22 2.02951 -0.00019 0.00000 0.00084 0.00045 2.02996 A23 1.18630 0.00416 0.00000 0.02047 0.02040 1.20670 A24 1.83182 -0.00020 0.00000 0.01683 0.01689 1.84871 A25 2.10298 -0.00111 0.00000 -0.00914 -0.00920 2.09378 A26 2.11245 -0.00070 0.00000 -0.00466 -0.00472 2.10772 A27 2.00809 0.00126 0.00000 0.00782 0.00775 2.01584 A28 1.94373 0.00165 0.00000 -0.02388 -0.02389 1.91983 A29 1.81286 0.00009 0.00000 0.01811 0.01800 1.83085 A30 1.85849 -0.00064 0.00000 0.00381 0.00359 1.86208 A31 1.83147 -0.00072 0.00000 -0.00594 -0.00582 1.82564 A32 1.86711 -0.00041 0.00000 -0.01148 -0.01162 1.85550 A33 2.14862 0.00035 0.00000 0.01527 0.01495 2.16358 D1 0.00461 -0.00002 0.00000 -0.00154 -0.00154 0.00306 D2 3.14032 0.00002 0.00000 -0.00005 -0.00006 3.14026 D3 -3.13549 -0.00002 0.00000 -0.00165 -0.00165 -3.13714 D4 0.00022 0.00002 0.00000 -0.00016 -0.00016 0.00005 D5 0.00257 -0.00003 0.00000 -0.00168 -0.00168 0.00089 D6 -3.13980 -0.00000 0.00000 -0.00080 -0.00080 -3.14060 D7 -3.14052 -0.00003 0.00000 -0.00157 -0.00157 3.14110 D8 0.00031 -0.00000 0.00000 -0.00069 -0.00069 -0.00038 D9 -0.00432 0.00003 0.00000 0.00252 0.00252 -0.00180 D10 3.13093 0.00008 0.00000 0.00334 0.00334 3.13428 D11 -3.14004 -0.00001 0.00000 0.00104 0.00104 -3.13900 D12 -0.00478 0.00003 0.00000 0.00186 0.00186 -0.00292 D13 -0.00315 0.00001 0.00000 -0.00030 -0.00030 -0.00344 D14 3.11212 0.00013 0.00000 0.00544 0.00544 3.11756 D15 -3.13843 -0.00004 0.00000 -0.00112 -0.00112 -3.13955 D16 -0.02316 0.00009 0.00000 0.00462 0.00462 -0.01854 D17 0.01010 -0.00006 0.00000 -0.00286 -0.00286 0.00724 D18 -3.11062 -0.00009 0.00000 -0.00590 -0.00590 -3.11651 D19 -3.10486 -0.00018 0.00000 -0.00865 -0.00865 -3.11351 D20 0.05761 -0.00021 0.00000 -0.01169 -0.01169 0.04592 D21 -0.00982 0.00007 0.00000 0.00384 0.00384 -0.00598 D22 3.13254 0.00004 0.00000 0.00297 0.00297 3.13550 D23 3.11192 0.00010 0.00000 0.00673 0.00673 3.11864 D24 -0.02891 0.00008 0.00000 0.00585 0.00585 -0.02306 D25 0.31095 0.00204 0.00000 0.05920 0.05913 0.37008 D26 3.03923 0.00017 0.00000 0.02136 0.02144 3.06067 D27 -1.09129 -0.00157 0.00000 0.03165 0.03165 -1.05964 D28 -2.80972 0.00202 0.00000 0.05617 0.05610 -2.75361 D29 -0.08144 0.00014 0.00000 0.01834 0.01841 -0.06303 D30 2.07123 -0.00160 0.00000 0.02862 0.02862 2.09985 D31 2.69363 -0.00120 0.00000 -0.01915 -0.01920 2.67442 D32 -0.06582 0.00023 0.00000 -0.00237 -0.00244 -0.06826 D33 -0.03029 0.00055 0.00000 0.02273 0.02278 -0.00750 D34 -2.78974 0.00198 0.00000 0.03951 0.03955 -2.75019 D35 -1.71198 -0.00116 0.00000 -0.00591 -0.00589 -1.71787 D36 1.81176 0.00027 0.00000 0.01087 0.01087 1.82263 D37 1.98120 0.00054 0.00000 0.02036 0.02030 2.00150 D38 0.01881 0.00063 0.00000 0.02796 0.02809 0.04690 D39 -2.27251 0.00054 0.00000 -0.00363 -0.00367 -2.27618 D40 -0.09249 -0.00019 0.00000 0.01142 0.01141 -0.08108 D41 -2.05487 -0.00011 0.00000 0.01901 0.01919 -2.03568 D42 1.93699 -0.00020 0.00000 -0.01257 -0.01256 1.92443 D43 -2.05993 -0.00055 0.00000 0.01355 0.01340 -2.04653 D44 2.26086 -0.00047 0.00000 0.02114 0.02119 2.28206 D45 -0.03046 -0.00056 0.00000 -0.01044 -0.01056 -0.04102 Item Value Threshold Converged? Maximum Force 0.008159 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.093114 0.001800 NO RMS Displacement 0.027747 0.001200 NO Predicted change in Energy=-2.536839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066390 0.132977 -0.016870 2 6 0 0.022596 0.061384 1.370111 3 6 0 1.207350 -0.107896 2.082372 4 6 0 2.420731 -0.206515 1.415357 5 6 0 2.478184 -0.142317 0.019323 6 6 0 1.283040 0.032418 -0.683185 7 1 0 1.307213 0.090387 -1.765967 8 6 0 3.741712 -0.272525 -0.751760 9 6 0 4.906719 -0.873991 -0.270457 10 1 0 5.609383 -1.318873 -0.960739 11 1 0 4.963667 -1.233421 0.748465 12 1 0 3.606607 -0.279679 -1.825480 13 1 0 3.330533 -0.315243 1.993863 14 1 0 1.186228 -0.158280 3.164726 15 1 0 -0.922711 0.140473 1.893231 16 1 0 -0.846768 0.268672 -0.584352 17 1 0 5.996189 0.416827 0.089600 18 5 0 5.004970 0.955314 -0.423367 19 1 0 4.552995 1.635386 0.440129 20 1 0 5.360290 1.371644 -1.480834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389519 0.000000 3 C 2.401380 1.392700 0.000000 4 C 2.776589 2.413476 1.388138 0.000000 5 C 2.427724 2.809988 2.423299 1.398690 0.000000 6 C 1.390800 2.409478 2.770149 2.399022 1.397289 7 H 2.144946 3.389110 3.854738 3.383621 2.147692 8 C 3.769945 4.294841 3.805575 2.538847 1.485943 9 C 4.950462 5.236511 4.450622 3.076952 2.552862 10 H 5.807196 6.208878 5.486792 4.129246 3.485572 11 H 5.141605 5.145595 4.141984 2.822376 2.810655 12 H 3.996810 4.813862 4.588819 3.451765 2.166912 13 H 3.859868 3.387235 2.135120 1.083620 2.157594 14 H 3.385472 2.150101 1.083732 2.141639 3.400436 15 H 2.151015 1.083289 2.152817 3.395197 3.893274 16 H 1.083655 2.149114 3.387126 3.860206 3.404209 17 H 5.937543 6.119629 5.213392 3.863947 3.562856 18 B 5.023052 5.370263 4.672373 3.377728 2.790236 19 H 4.753494 4.885372 4.114527 2.981647 2.764443 20 H 5.630530 6.191579 5.668545 4.418090 3.584563 6 7 8 9 10 6 C 0.000000 7 H 1.084601 0.000000 8 C 2.478458 2.662162 0.000000 9 C 3.758054 4.015348 1.396659 0.000000 10 H 4.540954 4.598160 2.150979 1.080808 0.000000 11 H 4.147165 4.630819 2.160364 1.081959 1.829106 12 H 2.607912 2.329743 1.082210 2.112249 2.416364 13 H 3.388168 4.288902 2.776570 2.814908 3.863949 14 H 3.853850 4.938442 4.677865 5.114174 6.158794 15 H 3.393366 4.285416 5.378046 6.300233 7.276200 16 H 2.145150 2.463257 4.623318 5.874251 6.659118 17 H 4.791527 5.053334 2.503150 1.727077 2.065304 18 B 3.843436 4.027913 1.791996 1.838312 2.413712 19 H 3.811029 4.217699 2.391423 2.631925 3.435991 20 H 4.365059 4.260324 2.419636 2.591065 2.751622 11 12 13 14 15 11 H 0.000000 12 H 3.062096 0.000000 13 H 2.249709 3.829474 0.000000 14 H 4.611214 5.547534 2.448184 0.000000 15 H 6.152033 5.875378 4.278772 2.480640 0.000000 16 H 6.147670 4.655496 4.943481 4.286135 2.482060 17 H 2.055121 3.140502 3.356764 5.737846 7.155462 18 B 2.483033 2.333784 3.203289 5.356986 6.416229 19 H 2.914408 3.113858 2.777311 4.687834 5.859149 20 H 3.451586 2.433322 4.363373 6.429984 7.237141 16 17 18 19 20 16 H 0.000000 17 H 6.877661 0.000000 18 B 5.894085 1.239201 0.000000 19 H 5.663472 1.921085 1.188447 0.000000 20 H 6.367716 1.944815 1.190722 2.100330 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 2.160735 -1.035772 0.035877 2 6 0 2.631051 0.270693 0.087991 3 6 0 1.722677 1.325311 0.040565 4 6 0 0.360777 1.076199 -0.059930 5 6 0 -0.125458 -0.233898 -0.119568 6 6 0 0.795910 -1.283023 -0.066329 7 1 0 0.438305 -2.306228 -0.105424 8 6 0 -1.567837 -0.562936 -0.258503 9 6 0 -2.536569 0.310584 -0.757678 10 1 0 -3.426241 -0.082335 -1.229105 11 1 0 -2.281127 1.328612 -1.020365 12 1 0 -1.772363 -1.619867 -0.369164 13 1 0 -0.326638 1.913778 -0.072343 14 1 0 2.077383 2.348284 0.087312 15 1 0 3.693179 0.467823 0.168844 16 1 0 2.855228 -1.866664 0.075952 17 1 0 -3.438081 0.855519 0.610941 18 5 0 -2.645463 0.011690 1.052901 19 1 0 -1.936297 0.621754 1.785917 20 1 0 -3.303756 -0.922076 1.388385 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9656996 1.0758001 0.9358388 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 399.1761344099 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= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999947 0.010319 0.000143 0.000057 Ang= 1.18 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) = -336.369509873 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000043050 -0.000015791 0.000036015 2 6 -0.000035085 -0.000001892 0.000009238 3 6 0.000023234 -0.000030680 -0.000017390 4 6 0.000002763 0.000156714 0.000007094 5 6 0.000221895 -0.000282148 0.000108652 6 6 0.000005876 -0.000111757 -0.000080602 7 1 -0.000002299 0.000004832 0.000004239 8 6 -0.002002998 0.001349298 -0.001045761 9 6 0.001365744 -0.000074493 0.000574813 10 1 0.000009669 -0.000233062 0.000113313 11 1 0.000105750 -0.000008501 0.000041885 12 1 0.000026459 0.000136248 0.000040812 13 1 0.000065896 0.000032740 0.000019437 14 1 0.000001444 0.000004856 0.000000549 15 1 0.000003227 0.000005812 0.000000182 16 1 0.000006188 -0.000004873 -0.000005699 17 1 -0.000048152 0.000323555 0.000081979 18 5 0.000413951 -0.000958824 0.000055830 19 1 -0.000125832 -0.000226158 0.000016081 20 1 -0.000080783 -0.000065875 0.000039334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002998 RMS 0.000422544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623036 RMS 0.000220956 Search for a saddle point. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08295 -0.00144 0.00629 0.01542 0.01646 Eigenvalues --- 0.01681 0.01731 0.01773 0.02091 0.02228 Eigenvalues --- 0.02281 0.02377 0.02573 0.02773 0.02874 Eigenvalues --- 0.03002 0.04669 0.04978 0.05842 0.06166 Eigenvalues --- 0.08789 0.09003 0.10067 0.10919 0.11531 Eigenvalues --- 0.11950 0.12350 0.12372 0.12805 0.13675 Eigenvalues --- 0.17495 0.18866 0.19396 0.19565 0.19993 Eigenvalues --- 0.22456 0.22979 0.23474 0.28370 0.32506 Eigenvalues --- 0.35182 0.35486 0.35532 0.35725 0.35886 Eigenvalues --- 0.36283 0.36882 0.37139 0.38353 0.40838 Eigenvalues --- 0.41434 0.45566 0.45994 0.50373 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 D41 1 -0.61182 -0.40068 0.30017 0.27034 0.18046 D44 A30 D39 D34 R18 1 0.17620 0.17355 -0.16148 0.13847 0.13423 RFO step: Lambda0=1.209957029D-06 Lambda=-1.59561234D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11558679 RMS(Int)= 0.02420716 Iteration 2 RMS(Cart)= 0.05981541 RMS(Int)= 0.00108672 Iteration 3 RMS(Cart)= 0.00172546 RMS(Int)= 0.00039502 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00039502 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62581 0.00002 0.00000 -0.00015 -0.00015 2.62566 R2 2.62823 -0.00000 0.00000 0.00064 0.00064 2.62887 R3 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R4 2.63182 0.00001 0.00000 0.00028 0.00028 2.63210 R5 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R6 2.62320 -0.00003 0.00000 -0.00012 -0.00012 2.62308 R7 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04794 R8 2.64314 -0.00001 0.00000 -0.00072 -0.00071 2.64243 R9 2.04775 0.00006 0.00000 0.00025 0.00025 2.04800 R10 2.64049 -0.00003 0.00000 -0.00012 -0.00012 2.64038 R11 2.80802 -0.00026 0.00000 -0.00112 -0.00112 2.80690 R12 2.04960 -0.00000 0.00000 -0.00004 -0.00004 2.04956 R13 2.63930 0.00162 0.00000 0.01362 0.01362 2.65292 R14 2.04508 -0.00004 0.00000 -0.00129 -0.00129 2.04379 R15 3.38638 -0.00049 0.00000 -0.01325 -0.01325 3.37313 R16 2.04243 0.00003 0.00000 0.00070 0.00070 2.04313 R17 2.04461 0.00005 0.00000 0.00118 0.00118 2.04579 R18 2.34175 -0.00015 0.00000 -0.02285 -0.02285 2.31890 R19 2.24584 -0.00007 0.00000 0.00180 0.00180 2.24764 R20 2.25014 -0.00008 0.00000 0.00006 0.00006 2.25020 A1 2.09677 0.00003 0.00000 0.00060 0.00061 2.09738 A2 2.09741 -0.00001 0.00000 0.00000 -0.00000 2.09741 A3 2.08900 -0.00002 0.00000 -0.00061 -0.00061 2.08839 A4 2.08282 -0.00001 0.00000 0.00055 0.00055 2.08337 A5 2.10106 0.00001 0.00000 -0.00056 -0.00056 2.10049 A6 2.09930 0.00000 0.00000 -0.00000 -0.00001 2.09929 A7 2.10190 -0.00001 0.00000 -0.00035 -0.00036 2.10154 A8 2.09422 0.00001 0.00000 0.00014 0.00013 2.09435 A9 2.08706 0.00000 0.00000 0.00019 0.00018 2.08724 A10 2.10859 -0.00001 0.00000 -0.00111 -0.00110 2.10749 A11 2.07658 0.00003 0.00000 0.00702 0.00701 2.08360 A12 2.09783 -0.00001 0.00000 -0.00587 -0.00587 2.09195 A13 2.06283 0.00006 0.00000 0.00271 0.00269 2.06552 A14 2.15177 -0.00010 0.00000 -0.00123 -0.00126 2.15052 A15 2.06845 0.00004 0.00000 -0.00167 -0.00170 2.06676 A16 2.11344 -0.00006 0.00000 -0.00243 -0.00243 2.11101 A17 2.08738 0.00003 0.00000 0.00026 0.00025 2.08764 A18 2.08236 0.00003 0.00000 0.00218 0.00217 2.08453 A19 2.17511 -0.00005 0.00000 -0.02916 -0.02901 2.14610 A20 1.99245 -0.00004 0.00000 0.01079 0.00942 2.00188 A21 2.03118 0.00024 0.00000 0.04257 0.04223 2.07341 A22 2.02996 0.00015 0.00000 -0.00393 -0.00430 2.02566 A23 1.20670 -0.00056 0.00000 -0.01242 -0.01143 1.19527 A24 1.84871 0.00015 0.00000 0.00655 0.00578 1.85449 A25 2.09378 0.00015 0.00000 0.01314 0.01313 2.10691 A26 2.10772 0.00003 0.00000 -0.00862 -0.00863 2.09910 A27 2.01584 -0.00018 0.00000 -0.00113 -0.00114 2.01470 A28 1.91983 0.00057 0.00000 0.09361 0.09340 2.01324 A29 1.83085 -0.00045 0.00000 -0.04413 -0.04379 1.78706 A30 1.86208 -0.00008 0.00000 -0.00375 -0.00500 1.85709 A31 1.82564 -0.00009 0.00000 -0.03224 -0.03076 1.79488 A32 1.85550 -0.00006 0.00000 0.00722 0.00566 1.86115 A33 2.16358 0.00021 0.00000 -0.00261 -0.00343 2.16015 D1 0.00306 0.00000 0.00000 -0.00038 -0.00038 0.00268 D2 3.14026 -0.00000 0.00000 -0.00428 -0.00428 3.13598 D3 -3.13714 0.00000 0.00000 0.00049 0.00049 -3.13665 D4 0.00005 -0.00001 0.00000 -0.00341 -0.00341 -0.00335 D5 0.00089 0.00001 0.00000 0.00100 0.00099 0.00188 D6 -3.14060 -0.00000 0.00000 -0.00295 -0.00295 3.13964 D7 3.14110 0.00001 0.00000 0.00013 0.00012 3.14122 D8 -0.00038 -0.00000 0.00000 -0.00381 -0.00381 -0.00419 D9 -0.00180 -0.00000 0.00000 0.00266 0.00266 0.00086 D10 3.13428 -0.00001 0.00000 -0.00368 -0.00367 3.13061 D11 -3.13900 0.00000 0.00000 0.00656 0.00656 -3.13244 D12 -0.00292 -0.00000 0.00000 0.00022 0.00022 -0.00270 D13 -0.00344 -0.00001 0.00000 -0.00559 -0.00558 -0.00903 D14 3.11756 -0.00001 0.00000 -0.00347 -0.00346 3.11410 D15 -3.13955 0.00000 0.00000 0.00072 0.00073 -3.13882 D16 -0.01854 -0.00001 0.00000 0.00284 0.00285 -0.01569 D17 0.00724 0.00002 0.00000 0.00607 0.00607 0.01331 D18 -3.11651 0.00002 0.00000 0.01892 0.01893 -3.09759 D19 -3.11351 0.00003 0.00000 0.00377 0.00378 -3.10973 D20 0.04592 0.00002 0.00000 0.01662 0.01664 0.06256 D21 -0.00598 -0.00002 0.00000 -0.00379 -0.00378 -0.00976 D22 3.13550 -0.00001 0.00000 0.00014 0.00015 3.13565 D23 3.11864 -0.00002 0.00000 -0.01601 -0.01601 3.10263 D24 -0.02306 -0.00001 0.00000 -0.01208 -0.01208 -0.03514 D25 0.37008 -0.00013 0.00000 0.30558 0.30530 0.67538 D26 3.06067 0.00006 0.00000 0.25034 0.25014 -2.97238 D27 -1.05964 0.00045 0.00000 0.30654 0.30706 -0.75258 D28 -2.75361 -0.00013 0.00000 0.31843 0.31812 -2.43549 D29 -0.06303 0.00006 0.00000 0.26319 0.26297 0.19994 D30 2.09985 0.00045 0.00000 0.31939 0.31989 2.41974 D31 2.67442 -0.00004 0.00000 -0.03911 -0.03899 2.63544 D32 -0.06826 0.00002 0.00000 -0.04874 -0.04862 -0.11689 D33 -0.00750 -0.00019 0.00000 0.01400 0.01381 0.00631 D34 -2.75019 -0.00013 0.00000 0.00437 0.00418 -2.74601 D35 -1.71787 -0.00007 0.00000 0.01071 0.01078 -1.70709 D36 1.82263 -0.00001 0.00000 0.00108 0.00114 1.82378 D37 2.00150 -0.00028 0.00000 -0.08894 -0.08996 1.91154 D38 0.04690 -0.00020 0.00000 -0.07044 -0.06998 -0.02308 D39 -2.27618 -0.00010 0.00000 -0.03571 -0.03572 -2.31190 D40 -0.08108 0.00002 0.00000 -0.04491 -0.04569 -0.12678 D41 -2.03568 0.00010 0.00000 -0.02641 -0.02571 -2.06139 D42 1.92443 0.00019 0.00000 0.00832 0.00855 1.93298 D43 -2.04653 -0.00002 0.00000 -0.03687 -0.03756 -2.08409 D44 2.28206 0.00006 0.00000 -0.01837 -0.01758 2.26448 D45 -0.04102 0.00015 0.00000 0.01635 0.01668 -0.02434 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.632026 0.001800 NO RMS Displacement 0.172732 0.001200 NO Predicted change in Energy=-7.895846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039143 -0.016126 -0.012983 2 6 0 0.020365 0.014327 1.375995 3 6 0 1.224803 0.017059 2.075524 4 6 0 2.433486 -0.009315 1.393513 5 6 0 2.465186 -0.049878 -0.003851 6 6 0 1.251058 -0.046802 -0.695319 7 1 0 1.255128 -0.072275 -1.779592 8 6 0 3.724456 -0.134148 -0.787047 9 6 0 4.820986 -0.914974 -0.388582 10 1 0 5.495858 -1.334338 -1.121813 11 1 0 4.819459 -1.405832 0.576326 12 1 0 3.604374 0.007819 -1.852469 13 1 0 3.360812 0.019210 1.953671 14 1 0 1.222190 0.050995 3.158714 15 1 0 -0.921617 0.043497 1.910156 16 1 0 -0.890133 -0.013992 -0.570430 17 1 0 6.056753 0.277321 0.192053 18 5 0 5.109217 0.881703 -0.300585 19 1 0 4.670209 1.485054 0.625652 20 1 0 5.513581 1.397439 -1.294771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389439 0.000000 3 C 2.401823 1.392845 0.000000 4 C 2.776896 2.413300 1.388074 0.000000 5 C 2.426294 2.808068 2.422154 1.398312 0.000000 6 C 1.391137 2.410121 2.771703 2.400574 1.397227 7 H 2.145385 3.389671 3.856270 3.385422 2.148953 8 C 3.767577 4.291979 3.803346 2.537130 1.485348 9 C 4.880064 5.198393 4.457918 3.113878 2.538938 10 H 5.722143 6.167573 5.503739 4.178597 3.476298 11 H 5.012982 5.068296 4.146537 2.882867 2.778097 12 H 4.011876 4.823706 4.592556 3.450749 2.172203 13 H 3.860370 3.390032 2.139483 1.083755 2.153790 14 H 3.385818 2.150305 1.083724 2.141684 3.399564 15 H 2.150600 1.083286 2.152943 3.395059 3.891346 16 H 1.083654 2.149041 3.387476 3.860509 3.403008 17 H 6.028248 6.157018 5.192585 3.828019 3.611758 18 B 5.156982 5.427677 4.634887 3.289897 2.819007 19 H 4.910006 4.934278 4.015963 2.797441 2.759423 20 H 5.797466 6.262700 5.626541 4.323519 3.613020 6 7 8 9 10 6 C 0.000000 7 H 1.084580 0.000000 8 C 2.476639 2.662059 0.000000 9 C 3.686759 3.919234 1.403867 0.000000 10 H 4.456228 4.473172 2.165730 1.081178 0.000000 11 H 4.024615 4.475844 2.162174 1.082585 1.829290 12 H 2.622989 2.351741 1.081526 2.115339 2.431657 13 H 3.387117 4.287135 2.768987 2.913924 3.981094 14 H 3.855381 4.939954 4.675965 5.144681 6.205345 15 H 3.393696 4.285541 5.375171 6.259421 7.230162 16 H 2.145082 2.463253 4.621233 5.784611 6.544327 17 H 4.897671 5.202423 2.562723 1.812684 2.153669 18 B 3.987898 4.236926 1.784982 1.821777 2.394733 19 H 3.972673 4.457942 2.347761 2.609892 3.418231 20 H 4.540294 4.530953 2.409255 2.578395 2.737304 11 12 13 14 15 11 H 0.000000 12 H 3.061680 0.000000 13 H 2.460788 3.813941 0.000000 14 H 4.661698 5.548749 2.454964 0.000000 15 H 6.069565 5.885849 4.282719 2.480899 0.000000 16 H 5.987630 4.673831 4.943958 4.286332 2.481452 17 H 2.124044 3.204195 3.230792 5.676734 7.190563 18 B 2.466932 2.331646 2.980350 5.269327 6.477726 19 H 2.895156 3.075599 2.372098 4.512401 5.915788 20 H 3.441095 2.426343 4.133558 6.329493 7.315497 16 17 18 19 20 16 H 0.000000 17 H 6.994674 0.000000 18 B 6.071844 1.227108 0.000000 19 H 5.881764 1.889215 1.189401 0.000000 20 H 6.597300 1.939161 1.190756 2.099281 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 2.187826 -1.010437 0.049669 2 6 0 2.630307 0.306068 0.010099 3 6 0 1.697246 1.339311 -0.032595 4 6 0 0.337823 1.058750 -0.034627 5 6 0 -0.119600 -0.262293 -0.004838 6 6 0 0.825194 -1.290537 0.043330 7 1 0 0.489852 -2.321557 0.072610 8 6 0 -1.558536 -0.626541 -0.060005 9 6 0 -2.486680 0.047789 -0.869122 10 1 0 -3.356412 -0.464459 -1.256567 11 1 0 -2.194077 0.939939 -1.408050 12 1 0 -1.768660 -1.669086 0.136584 13 1 0 -0.373776 1.876120 -0.042201 14 1 0 2.030934 2.370174 -0.053380 15 1 0 3.690639 0.527667 0.020154 16 1 0 2.902339 -1.824273 0.087742 17 1 0 -3.477028 1.037797 0.281928 18 5 0 -2.720838 0.310506 0.918340 19 1 0 -2.015343 1.087648 1.477806 20 1 0 -3.405763 -0.485154 1.480214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0031064 1.0750925 0.9304380 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 399.1809481622 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= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997699 0.067570 0.004078 -0.003673 Ang= 7.77 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) = -336.368842707 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.000171963 -0.000057922 -0.000108273 2 6 0.000182039 0.000023459 -0.000040303 3 6 -0.000186434 0.000012813 0.000036757 4 6 0.000165670 -0.001101053 0.000025399 5 6 -0.000566410 0.002076547 0.000796146 6 6 0.000126208 0.000488400 0.000130174 7 1 -0.000002533 0.000145813 -0.000013272 8 6 0.005214773 -0.009579325 0.000958768 9 6 -0.004390319 0.000417569 -0.001506069 10 1 0.000132382 0.001224835 -0.000155933 11 1 -0.000135829 0.000776349 0.000024540 12 1 -0.000066378 0.001112625 -0.000254452 13 1 -0.000267203 0.000290997 -0.000117217 14 1 -0.000004652 0.000006980 -0.000007731 15 1 -0.000009047 -0.000057158 0.000003938 16 1 -0.000010291 0.000020079 0.000011155 17 1 -0.000642423 -0.002645877 -0.000415641 18 5 0.001139272 0.004505381 0.001552628 19 1 0.000109941 0.001763580 -0.000681318 20 1 -0.000616803 0.000575908 -0.000239298 ------------------------------------------------------------------- Cartesian Forces: Max 0.009579325 RMS 0.001770613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005241400 RMS 0.000916109 Search for a saddle point. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07142 -0.00048 0.00312 0.01427 0.01583 Eigenvalues --- 0.01677 0.01730 0.01877 0.02095 0.02271 Eigenvalues --- 0.02304 0.02383 0.02573 0.02770 0.02874 Eigenvalues --- 0.02950 0.04615 0.05240 0.05587 0.06096 Eigenvalues --- 0.08816 0.09058 0.10135 0.10919 0.11532 Eigenvalues --- 0.11953 0.12352 0.12459 0.12806 0.13734 Eigenvalues --- 0.17420 0.18862 0.19381 0.19565 0.19954 Eigenvalues --- 0.22054 0.22962 0.23474 0.28366 0.32502 Eigenvalues --- 0.35182 0.35486 0.35532 0.35725 0.35887 Eigenvalues --- 0.36286 0.36891 0.37139 0.38478 0.40838 Eigenvalues --- 0.41434 0.45566 0.45994 0.50373 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 D41 1 0.59205 0.39704 -0.28375 -0.26704 -0.19114 A30 D44 D40 D31 D38 1 -0.18157 -0.17537 -0.14846 0.13980 -0.13710 RFO step: Lambda0=7.786016741D-08 Lambda=-1.53294173D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.08739272 RMS(Int)= 0.01184318 Iteration 2 RMS(Cart)= 0.01605613 RMS(Int)= 0.00179335 Iteration 3 RMS(Cart)= 0.00034676 RMS(Int)= 0.00176582 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00176582 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00176582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62566 -0.00006 0.00000 -0.00037 -0.00040 2.62526 R2 2.62887 -0.00001 0.00000 0.00031 0.00031 2.62917 R3 2.04781 0.00000 0.00000 -0.00016 -0.00016 2.04765 R4 2.63210 -0.00007 0.00000 0.00045 0.00042 2.63252 R5 2.04711 0.00001 0.00000 0.00010 0.00010 2.04722 R6 2.62308 0.00013 0.00000 -0.00043 -0.00043 2.62265 R7 2.04794 -0.00001 0.00000 -0.00013 -0.00013 2.04781 R8 2.64243 -0.00006 0.00000 -0.00069 -0.00067 2.64176 R9 2.04800 -0.00028 0.00000 -0.00152 -0.00152 2.04648 R10 2.64038 -0.00001 0.00000 -0.00016 -0.00014 2.64024 R11 2.80690 0.00111 0.00000 0.00011 0.00011 2.80701 R12 2.04956 0.00001 0.00000 -0.00006 -0.00006 2.04950 R13 2.65292 -0.00524 0.00000 -0.02708 -0.02708 2.62584 R14 2.04379 0.00040 0.00000 0.00007 0.00007 2.04385 R15 3.37313 0.00244 0.00000 0.15886 0.15886 3.53199 R16 2.04313 -0.00029 0.00000 -0.00025 -0.00025 2.04288 R17 2.04579 -0.00033 0.00000 0.00063 0.00063 2.04642 R18 2.31890 0.00064 0.00000 -0.00376 -0.00376 2.31514 R19 2.24764 0.00032 0.00000 -0.01114 -0.01114 2.23651 R20 2.25020 0.00024 0.00000 0.00198 0.00198 2.25219 A1 2.09738 -0.00013 0.00000 -0.00120 -0.00120 2.09618 A2 2.09741 0.00005 0.00000 0.00062 0.00062 2.09803 A3 2.08839 0.00008 0.00000 0.00058 0.00058 2.08897 A4 2.08337 0.00005 0.00000 0.00170 0.00168 2.08504 A5 2.10049 -0.00003 0.00000 -0.00097 -0.00096 2.09953 A6 2.09929 -0.00003 0.00000 -0.00075 -0.00074 2.09855 A7 2.10154 0.00002 0.00000 0.00006 0.00007 2.10161 A8 2.09435 -0.00002 0.00000 -0.00021 -0.00021 2.09413 A9 2.08724 -0.00001 0.00000 0.00009 0.00009 2.08732 A10 2.10749 -0.00003 0.00000 -0.00245 -0.00239 2.10509 A11 2.08360 -0.00003 0.00000 0.00576 0.00572 2.08932 A12 2.09195 0.00006 0.00000 -0.00340 -0.00344 2.08851 A13 2.06552 -0.00009 0.00000 0.00334 0.00324 2.06876 A14 2.15052 0.00049 0.00000 0.00457 0.00434 2.15486 A15 2.06676 -0.00040 0.00000 -0.00883 -0.00904 2.05772 A16 2.11101 0.00017 0.00000 -0.00145 -0.00139 2.10962 A17 2.08764 -0.00009 0.00000 0.00016 0.00014 2.08777 A18 2.08453 -0.00008 0.00000 0.00129 0.00126 2.08579 A19 2.14610 -0.00001 0.00000 0.03927 0.03818 2.18428 A20 2.00188 0.00029 0.00000 -0.00950 -0.01712 1.98476 A21 2.07341 -0.00086 0.00000 -0.04572 -0.04736 2.02605 A22 2.02566 -0.00009 0.00000 0.03606 0.03441 2.06007 A23 1.19527 0.00131 0.00000 0.01323 0.01572 1.21099 A24 1.85449 -0.00067 0.00000 -0.06849 -0.07087 1.78362 A25 2.10691 -0.00041 0.00000 0.02206 0.02072 2.12763 A26 2.09910 -0.00015 0.00000 0.01330 0.01196 2.11106 A27 2.01470 0.00077 0.00000 -0.00455 -0.00594 2.00876 A28 2.01324 -0.00479 0.00000 -0.05616 -0.05907 1.95416 A29 1.78706 0.00205 0.00000 0.00963 0.00803 1.79509 A30 1.85709 -0.00018 0.00000 -0.12362 -0.12964 1.72745 A31 1.79488 0.00140 0.00000 0.17461 0.17449 1.96938 A32 1.86115 0.00184 0.00000 -0.00169 -0.01156 1.84959 A33 2.16015 -0.00114 0.00000 -0.00493 -0.00945 2.15070 D1 0.00268 0.00003 0.00000 0.00083 0.00081 0.00350 D2 3.13598 0.00001 0.00000 -0.00251 -0.00253 3.13346 D3 -3.13665 0.00004 0.00000 -0.00027 -0.00026 -3.13692 D4 -0.00335 0.00002 0.00000 -0.00361 -0.00360 -0.00696 D5 0.00188 0.00002 0.00000 -0.00202 -0.00200 -0.00013 D6 3.13964 0.00003 0.00000 -0.00099 -0.00095 3.13870 D7 3.14122 0.00001 0.00000 -0.00093 -0.00093 3.14029 D8 -0.00419 0.00002 0.00000 0.00011 0.00013 -0.00407 D9 0.00086 -0.00005 0.00000 0.00032 0.00031 0.00118 D10 3.13061 -0.00005 0.00000 -0.00450 -0.00449 3.12611 D11 -3.13244 -0.00003 0.00000 0.00366 0.00365 -3.12879 D12 -0.00270 -0.00003 0.00000 -0.00116 -0.00115 -0.00385 D13 -0.00903 0.00002 0.00000 -0.00029 -0.00026 -0.00929 D14 3.11410 -0.00008 0.00000 -0.00632 -0.00629 3.10781 D15 -3.13882 0.00002 0.00000 0.00452 0.00453 -3.13429 D16 -0.01569 -0.00008 0.00000 -0.00151 -0.00150 -0.01719 D17 0.01331 0.00002 0.00000 -0.00084 -0.00086 0.01244 D18 -3.09759 0.00014 0.00000 0.03504 0.03518 -3.06240 D19 -3.10973 0.00013 0.00000 0.00513 0.00507 -3.10467 D20 0.06256 0.00024 0.00000 0.04100 0.04111 0.10367 D21 -0.00976 -0.00004 0.00000 0.00199 0.00199 -0.00777 D22 3.13565 -0.00006 0.00000 0.00096 0.00094 3.13659 D23 3.10263 -0.00013 0.00000 -0.03191 -0.03181 3.07082 D24 -0.03514 -0.00015 0.00000 -0.03294 -0.03286 -0.06800 D25 0.67538 -0.00027 0.00000 0.07698 0.07681 0.75219 D26 -2.97238 0.00012 0.00000 0.22725 0.22664 -2.74574 D27 -0.75258 -0.00145 0.00000 0.06826 0.06913 -0.68344 D28 -2.43549 -0.00016 0.00000 0.11268 0.11245 -2.32304 D29 0.19994 0.00023 0.00000 0.26294 0.26227 0.46221 D30 2.41974 -0.00134 0.00000 0.10396 0.10477 2.52450 D31 2.63544 0.00082 0.00000 0.04880 0.04975 2.68518 D32 -0.11689 0.00001 0.00000 -0.04227 -0.04154 -0.15842 D33 0.00631 0.00033 0.00000 -0.09133 -0.09248 -0.08617 D34 -2.74601 -0.00048 0.00000 -0.18240 -0.18377 -2.92978 D35 -1.70709 0.00050 0.00000 -0.00581 -0.00528 -1.71236 D36 1.82378 -0.00031 0.00000 -0.09688 -0.09656 1.72721 D37 1.91154 0.00094 0.00000 0.27720 0.27286 2.18439 D38 -0.02308 0.00006 0.00000 0.08846 0.08836 0.06528 D39 -2.31190 0.00031 0.00000 0.15651 0.15659 -2.15531 D40 -0.12678 0.00026 0.00000 0.21890 0.21597 0.08919 D41 -2.06139 -0.00062 0.00000 0.03017 0.03147 -2.02992 D42 1.93298 -0.00037 0.00000 0.09821 0.09970 2.03268 D43 -2.08409 -0.00005 0.00000 0.15668 0.15530 -1.92880 D44 2.26448 -0.00093 0.00000 -0.03205 -0.02920 2.23528 D45 -0.02434 -0.00068 0.00000 0.03599 0.03903 0.01469 Item Value Threshold Converged? Maximum Force 0.005241 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.323625 0.001800 NO RMS Displacement 0.097623 0.001200 NO Predicted change in Energy=-1.076211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035861 -0.070725 -0.020492 2 6 0 0.012984 0.018365 1.365688 3 6 0 1.214202 0.087120 2.067822 4 6 0 2.425678 0.068418 1.390997 5 6 0 2.460882 -0.030695 -0.002999 6 6 0 1.250688 -0.095050 -0.698218 7 1 0 1.259472 -0.167478 -1.780312 8 6 0 3.718436 -0.154035 -0.783877 9 6 0 4.792545 -0.968722 -0.447153 10 1 0 5.476360 -1.349777 -1.192707 11 1 0 4.831551 -1.471176 0.511353 12 1 0 3.623900 0.162666 -1.813701 13 1 0 3.351781 0.154122 1.945764 14 1 0 1.205978 0.171301 3.148173 15 1 0 -0.931264 0.045130 1.896068 16 1 0 -0.891356 -0.120476 -0.578988 17 1 0 6.155565 0.188295 0.022629 18 5 0 5.161143 0.872801 -0.185925 19 1 0 4.736073 1.376832 0.796907 20 1 0 5.384835 1.479829 -1.186864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389229 0.000000 3 C 2.403011 1.393069 0.000000 4 C 2.779009 2.413346 1.387847 0.000000 5 C 2.425415 2.804981 2.419999 1.397958 0.000000 6 C 1.391298 2.409250 2.772273 2.402528 1.397154 7 H 2.145588 3.389039 3.856813 3.387165 2.149637 8 C 3.761789 4.287275 3.802832 2.539839 1.485404 9 C 4.859474 5.206240 4.499383 3.171200 2.552219 10 H 5.710437 6.185925 5.555332 4.241870 3.499784 11 H 5.024218 5.115389 4.235103 2.988703 2.821278 12 H 4.017972 4.813321 4.569308 3.422675 2.160704 13 H 3.861612 3.391531 2.142110 1.082949 2.150706 14 H 3.386472 2.150320 1.083657 2.141477 3.397863 15 H 2.149874 1.083340 2.152739 3.394806 3.888298 16 H 1.083570 2.149157 3.388521 3.862543 3.402547 17 H 6.125336 6.289991 5.348844 3.974778 3.701256 18 B 5.214032 5.444364 4.612485 3.258294 2.853274 19 H 4.985535 4.947374 3.960070 2.720811 2.792396 20 H 5.690006 6.124392 5.470540 4.170618 3.497530 6 7 8 9 10 6 C 0.000000 7 H 1.084550 0.000000 8 C 2.469938 2.653219 0.000000 9 C 3.656650 3.860300 1.389536 0.000000 10 H 4.435669 4.418739 2.165003 1.081044 0.000000 11 H 4.022357 4.439719 2.156735 1.082919 1.826016 12 H 2.634930 2.387600 1.081561 2.124435 2.470774 13 H 3.386343 4.285420 2.771342 3.010421 4.077444 14 H 3.855862 4.940405 4.677532 5.204756 6.276391 15 H 3.392770 4.284892 5.370427 6.267422 7.248720 16 H 2.145511 2.464031 4.614465 5.748360 6.514264 17 H 4.965654 5.229618 2.589834 1.848569 2.074615 18 B 4.060891 4.341346 1.869048 1.896131 2.460249 19 H 4.068137 4.594965 2.424462 2.655654 3.455573 20 H 4.450864 4.481565 2.368289 2.625525 2.831092 11 12 13 14 15 11 H 0.000000 12 H 3.087675 0.000000 13 H 2.624662 3.769310 0.000000 14 H 4.774446 5.519657 2.459787 0.000000 15 H 6.117733 5.875860 4.284720 2.480220 0.000000 16 H 5.980376 4.689587 4.945098 4.286686 2.480912 17 H 2.178465 3.127634 3.400121 5.853864 7.331673 18 B 2.467601 2.348842 2.886934 5.220310 6.491314 19 H 2.863879 3.086487 2.175121 4.409458 5.924550 20 H 3.449419 2.286642 3.962848 6.161788 7.173280 16 17 18 19 20 16 H 0.000000 17 H 7.079293 0.000000 18 B 6.146043 1.225120 0.000000 19 H 5.983559 2.006760 1.183508 0.000000 20 H 6.505464 1.930015 1.191805 2.089701 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 2.192140 -1.006013 0.065635 2 6 0 2.630330 0.309316 -0.023004 3 6 0 1.695571 1.340764 -0.077602 4 6 0 0.336841 1.060157 -0.042524 5 6 0 -0.115576 -0.260186 0.036841 6 6 0 0.829873 -1.287204 0.095161 7 1 0 0.496430 -2.317074 0.161745 8 6 0 -1.550735 -0.639055 -0.019746 9 6 0 -2.484680 -0.106229 -0.899890 10 1 0 -3.365116 -0.656616 -1.200825 11 1 0 -2.240995 0.746101 -1.521874 12 1 0 -1.765118 -1.599614 0.428740 13 1 0 -0.379397 1.872346 -0.053925 14 1 0 2.028104 2.370686 -0.132326 15 1 0 3.690356 0.532309 -0.038625 16 1 0 2.908771 -1.817372 0.113187 17 1 0 -3.629879 0.895766 0.149745 18 5 0 -2.735177 0.490934 0.882232 19 1 0 -2.028970 1.358944 1.267619 20 1 0 -3.240885 -0.309441 1.606151 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9440271 1.0722211 0.9258989 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 398.1267371950 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= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999376 0.035288 -0.000785 -0.001459 Ang= 4.05 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) = -336.367446296 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000328704 0.000165851 -0.000450689 2 6 0.000223989 0.000125501 0.000547642 3 6 -0.000803579 0.000497694 0.000042058 4 6 -0.000331193 -0.001338380 0.000129513 5 6 0.001251544 -0.002757459 0.002917332 6 6 -0.000640375 0.001582110 -0.000085289 7 1 0.000059099 -0.000117719 0.000011241 8 6 0.002934338 0.000781089 -0.000540340 9 6 -0.004605781 0.005234723 0.000433099 10 1 -0.001054014 0.001822662 -0.001189598 11 1 -0.002460460 -0.000420237 -0.000451873 12 1 -0.000260952 -0.004995442 -0.001716180 13 1 -0.000635825 -0.000376479 0.000075930 14 1 -0.000035159 -0.000080090 0.000038975 15 1 -0.000008334 -0.000178859 0.000026587 16 1 -0.000016019 0.000042882 -0.000014573 17 1 0.001149335 0.005085345 0.004670394 18 5 0.002484359 -0.006794229 -0.006929045 19 1 0.002003477 -0.000096648 0.001804545 20 1 0.000416847 0.001817683 0.000680269 ------------------------------------------------------------------- Cartesian Forces: Max 0.006929045 RMS 0.002175078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010768598 RMS 0.001937556 Search for a saddle point. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07008 0.00142 0.00271 0.01542 0.01582 Eigenvalues --- 0.01677 0.01730 0.01922 0.02099 0.02273 Eigenvalues --- 0.02370 0.02573 0.02727 0.02773 0.02877 Eigenvalues --- 0.02967 0.04649 0.05553 0.05828 0.06140 Eigenvalues --- 0.08822 0.09013 0.10091 0.10919 0.11531 Eigenvalues --- 0.11950 0.12350 0.12377 0.12804 0.13718 Eigenvalues --- 0.17405 0.18857 0.19365 0.19564 0.19927 Eigenvalues --- 0.21976 0.22961 0.23474 0.28359 0.32501 Eigenvalues --- 0.35182 0.35486 0.35532 0.35726 0.35888 Eigenvalues --- 0.36283 0.36877 0.37140 0.38206 0.40837 Eigenvalues --- 0.41438 0.45565 0.45993 0.50374 Eigenvectors required to have negative eigenvalues: A28 R15 A29 R13 A30 1 -0.58038 -0.43032 0.29111 0.28010 0.20520 D34 D41 D44 D31 D36 1 0.17885 0.17090 0.16869 -0.14927 0.14192 RFO step: Lambda0=1.454232966D-03 Lambda=-4.08643128D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07161942 RMS(Int)= 0.00290990 Iteration 2 RMS(Cart)= 0.00359854 RMS(Int)= 0.00080502 Iteration 3 RMS(Cart)= 0.00001358 RMS(Int)= 0.00080497 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 0.00015 0.00000 0.00080 0.00079 2.62605 R2 2.62917 -0.00027 0.00000 -0.00103 -0.00103 2.62815 R3 2.04765 0.00002 0.00000 0.00014 0.00014 2.04779 R4 2.63252 -0.00055 0.00000 -0.00133 -0.00134 2.63118 R5 2.04722 0.00002 0.00000 -0.00004 -0.00004 2.04718 R6 2.62265 0.00064 0.00000 0.00147 0.00147 2.62412 R7 2.04781 0.00003 0.00000 0.00013 0.00013 2.04794 R8 2.64176 0.00066 0.00000 0.00016 0.00016 2.64192 R9 2.04648 -0.00053 0.00000 0.00009 0.00009 2.04657 R10 2.64024 0.00051 0.00000 0.00131 0.00132 2.64156 R11 2.80701 0.00202 0.00000 0.00390 0.00390 2.81091 R12 2.04950 -0.00000 0.00000 0.00008 0.00008 2.04958 R13 2.62584 -0.01046 0.00000 0.00810 0.00810 2.63394 R14 2.04385 0.00019 0.00000 0.00075 0.00075 2.04460 R15 3.53199 0.00475 0.00000 -0.09146 -0.09146 3.44053 R16 2.04288 -0.00049 0.00000 -0.00072 -0.00072 2.04215 R17 2.04642 -0.00029 0.00000 -0.00108 -0.00108 2.04534 R18 2.31514 -0.00111 0.00000 0.01098 0.01098 2.32612 R19 2.23651 0.00074 0.00000 0.00735 0.00735 2.24385 R20 2.25219 0.00043 0.00000 -0.00033 -0.00033 2.25186 A1 2.09618 0.00015 0.00000 0.00044 0.00044 2.09663 A2 2.09803 -0.00007 0.00000 -0.00027 -0.00027 2.09776 A3 2.08897 -0.00008 0.00000 -0.00017 -0.00017 2.08880 A4 2.08504 -0.00016 0.00000 -0.00173 -0.00174 2.08330 A5 2.09953 0.00009 0.00000 0.00095 0.00096 2.10049 A6 2.09855 0.00007 0.00000 0.00081 0.00081 2.09937 A7 2.10161 0.00012 0.00000 0.00073 0.00073 2.10234 A8 2.09413 -0.00010 0.00000 0.00014 0.00013 2.09426 A9 2.08732 -0.00002 0.00000 -0.00080 -0.00080 2.08652 A10 2.10509 0.00029 0.00000 0.00200 0.00202 2.10711 A11 2.08932 -0.00053 0.00000 -0.00624 -0.00625 2.08307 A12 2.08851 0.00024 0.00000 0.00429 0.00428 2.09279 A13 2.06876 -0.00094 0.00000 -0.00407 -0.00410 2.06466 A14 2.15486 0.00249 0.00000 0.00375 0.00368 2.15854 A15 2.05772 -0.00154 0.00000 0.00145 0.00138 2.05909 A16 2.10962 0.00054 0.00000 0.00265 0.00267 2.11229 A17 2.08777 -0.00021 0.00000 -0.00067 -0.00068 2.08709 A18 2.08579 -0.00033 0.00000 -0.00198 -0.00199 2.08380 A19 2.18428 -0.00100 0.00000 -0.01600 -0.01620 2.16808 A20 1.98476 0.00096 0.00000 0.01502 0.01286 1.99762 A21 2.02605 0.00098 0.00000 0.02026 0.01956 2.04561 A22 2.06007 -0.00053 0.00000 -0.02193 -0.02211 2.03795 A23 1.21099 -0.00024 0.00000 -0.01634 -0.01571 1.19528 A24 1.78362 0.00033 0.00000 0.04717 0.04638 1.82999 A25 2.12763 -0.00194 0.00000 -0.02294 -0.02423 2.10339 A26 2.11106 -0.00119 0.00000 -0.01141 -0.01271 2.09835 A27 2.00876 0.00277 0.00000 0.01168 0.01028 2.01905 A28 1.95416 0.01077 0.00000 0.00416 0.00362 1.95779 A29 1.79509 0.00066 0.00000 0.04010 0.03781 1.83290 A30 1.72745 0.00185 0.00000 0.09014 0.08711 1.81456 A31 1.96938 -0.00610 0.00000 -0.10493 -0.10487 1.86451 A32 1.84959 -0.00194 0.00000 -0.00053 -0.00197 1.84763 A33 2.15070 -0.00174 0.00000 0.00159 -0.00329 2.14740 D1 0.00350 0.00003 0.00000 0.00035 0.00035 0.00385 D2 3.13346 0.00010 0.00000 0.00383 0.00383 3.13729 D3 -3.13692 0.00002 0.00000 0.00028 0.00027 -3.13665 D4 -0.00696 0.00009 0.00000 0.00375 0.00375 -0.00320 D5 -0.00013 -0.00002 0.00000 -0.00006 -0.00007 -0.00020 D6 3.13870 0.00005 0.00000 0.00149 0.00148 3.14018 D7 3.14029 -0.00002 0.00000 0.00001 0.00001 3.14030 D8 -0.00407 0.00005 0.00000 0.00156 0.00156 -0.00251 D9 0.00118 -0.00006 0.00000 -0.00139 -0.00139 -0.00021 D10 3.12611 0.00008 0.00000 0.00353 0.00354 3.12965 D11 -3.12879 -0.00013 0.00000 -0.00486 -0.00486 -3.13365 D12 -0.00385 0.00001 0.00000 0.00006 0.00006 -0.00380 D13 -0.00929 0.00008 0.00000 0.00213 0.00214 -0.00715 D14 3.10781 0.00015 0.00000 0.00427 0.00426 3.11207 D15 -3.13429 -0.00006 0.00000 -0.00278 -0.00277 -3.13706 D16 -0.01719 0.00001 0.00000 -0.00064 -0.00065 -0.01784 D17 0.01244 -0.00008 0.00000 -0.00183 -0.00184 0.01060 D18 -3.06240 -0.00028 0.00000 -0.02223 -0.02223 -3.08463 D19 -3.10467 -0.00014 0.00000 -0.00382 -0.00384 -3.10850 D20 0.10367 -0.00034 0.00000 -0.02422 -0.02422 0.07946 D21 -0.00777 0.00005 0.00000 0.00080 0.00081 -0.00696 D22 3.13659 -0.00002 0.00000 -0.00075 -0.00074 3.13585 D23 3.07082 0.00040 0.00000 0.02016 0.02012 3.09095 D24 -0.06800 0.00033 0.00000 0.01860 0.01857 -0.04943 D25 0.75219 -0.00059 0.00000 -0.10200 -0.10193 0.65027 D26 -2.74574 -0.00246 0.00000 -0.17852 -0.17874 -2.92448 D27 -0.68344 -0.00051 0.00000 -0.08765 -0.08744 -0.77088 D28 -2.32304 -0.00081 0.00000 -0.12208 -0.12205 -2.44510 D29 0.46221 -0.00268 0.00000 -0.19860 -0.19886 0.26335 D30 2.52450 -0.00074 0.00000 -0.10773 -0.10756 2.41694 D31 2.68518 -0.00077 0.00000 -0.04206 -0.04162 2.64356 D32 -0.15842 0.00023 0.00000 0.04831 0.04846 -0.10997 D33 -0.08617 0.00091 0.00000 0.03063 0.03034 -0.05583 D34 -2.92978 0.00191 0.00000 0.12100 0.12042 -2.80936 D35 -1.71236 0.00046 0.00000 -0.02450 -0.02421 -1.73657 D36 1.72721 0.00146 0.00000 0.06587 0.06587 1.79309 D37 2.18439 -0.00242 0.00000 -0.10430 -0.10513 2.07926 D38 0.06528 -0.00106 0.00000 -0.00565 -0.00466 0.06063 D39 -2.15531 -0.00017 0.00000 -0.05893 -0.06032 -2.21562 D40 0.08919 -0.00107 0.00000 -0.07756 -0.07804 0.01115 D41 -2.02992 0.00029 0.00000 0.02109 0.02244 -2.00748 D42 2.03268 0.00119 0.00000 -0.03220 -0.03322 1.99945 D43 -1.92880 -0.00038 0.00000 -0.03834 -0.03831 -1.96710 D44 2.23528 0.00097 0.00000 0.06031 0.06217 2.29745 D45 0.01469 0.00187 0.00000 0.00703 0.00651 0.02120 Item Value Threshold Converged? Maximum Force 0.010769 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.274435 0.001800 NO RMS Displacement 0.071465 0.001200 NO Predicted change in Energy=-1.672980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038447 -0.020085 -0.020237 2 6 0 0.011011 0.022635 1.368481 3 6 0 1.210688 0.030655 2.075154 4 6 0 2.424549 -0.003885 1.401637 5 6 0 2.465435 -0.055851 0.005156 6 6 0 1.254729 -0.059026 -0.693541 7 1 0 1.265785 -0.093552 -1.777526 8 6 0 3.724285 -0.165389 -0.779613 9 6 0 4.827470 -0.922975 -0.390026 10 1 0 5.493298 -1.343526 -1.130052 11 1 0 4.845892 -1.398795 0.581946 12 1 0 3.608582 0.017441 -1.839716 13 1 0 3.347025 0.030865 1.967950 14 1 0 1.201329 0.075043 3.157927 15 1 0 -0.934301 0.057071 1.896478 16 1 0 -0.887125 -0.022196 -0.583795 17 1 0 6.101617 0.236362 0.062079 18 5 0 5.115973 0.893366 -0.272647 19 1 0 4.734026 1.459342 0.698794 20 1 0 5.426600 1.459244 -1.274284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389645 0.000000 3 C 2.401538 1.392363 0.000000 4 C 2.777674 2.413911 1.388624 0.000000 5 C 2.427385 2.808738 2.422140 1.398045 0.000000 6 C 1.390755 2.409448 2.770497 2.400269 1.397854 7 H 2.144720 3.388999 3.855075 3.384945 2.149078 8 C 3.766055 4.293956 3.808713 2.544257 1.487469 9 C 4.887403 5.213905 4.479692 3.135094 2.547015 10 H 5.721764 6.177744 5.522904 4.197774 3.480626 11 H 5.037360 5.100507 4.181831 2.912142 2.793342 12 H 4.007216 4.820277 4.590891 3.450907 2.171569 13 H 3.860334 3.389457 2.139026 1.082996 2.153435 14 H 3.385568 2.149819 1.083724 2.141741 3.399274 15 H 2.150810 1.083320 2.152580 3.395653 3.892050 16 H 1.083644 2.149427 3.387273 3.861277 3.404064 17 H 6.069150 6.232804 5.293012 3.920837 3.648349 18 B 5.165209 5.432505 4.637639 3.294245 2.829053 19 H 4.975357 4.981915 4.043442 2.822890 2.814862 20 H 5.726539 6.194889 5.570773 4.279440 3.563843 6 7 8 9 10 6 C 0.000000 7 H 1.084591 0.000000 8 C 2.473343 2.654282 0.000000 9 C 3.688225 3.911355 1.393820 0.000000 10 H 4.450387 4.455729 2.154118 1.080661 0.000000 11 H 4.039591 4.481957 2.152472 1.082347 1.831154 12 H 2.619196 2.346249 1.081958 2.114633 2.430640 13 H 3.386639 4.286681 2.780277 2.943056 4.011615 14 H 3.854171 4.938753 4.682663 5.170389 6.230578 15 H 3.393159 4.285016 5.377115 6.275874 7.241241 16 H 2.144980 2.462744 4.617786 5.788398 6.538662 17 H 4.914319 5.184425 2.553734 1.780986 2.070574 18 B 3.999176 4.250014 1.820652 1.842853 2.425119 19 H 4.043457 4.535674 2.417646 2.621010 3.431798 20 H 4.477378 4.469543 2.404581 2.610715 2.807271 11 12 13 14 15 11 H 0.000000 12 H 3.066123 0.000000 13 H 2.492295 3.816663 0.000000 14 H 4.700077 5.547488 2.453979 0.000000 15 H 6.103947 5.882049 4.282003 2.480422 0.000000 16 H 6.010113 4.668007 4.943910 4.286208 2.481987 17 H 2.126228 3.143243 3.355943 5.798545 7.273328 18 B 2.461153 2.344180 2.982174 5.269055 6.481536 19 H 2.862711 3.128855 2.361160 4.521457 5.960767 20 H 3.457050 2.388241 4.108160 6.278012 7.244369 16 17 18 19 20 16 H 0.000000 17 H 7.023284 0.000000 18 B 6.080482 1.230930 0.000000 19 H 5.952926 1.942007 1.187396 0.000000 20 H 6.521853 1.933120 1.191631 2.091099 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 2.186861 -1.013382 0.057729 2 6 0 2.634228 0.301395 0.009384 3 6 0 1.705225 1.337265 -0.041605 4 6 0 0.344066 1.062462 -0.044509 5 6 0 -0.118563 -0.256229 -0.005020 6 6 0 0.823415 -1.287540 0.050393 7 1 0 0.484076 -2.317026 0.087061 8 6 0 -1.557050 -0.628105 -0.075916 9 6 0 -2.497813 0.026699 -0.868968 10 1 0 -3.360730 -0.502783 -1.246923 11 1 0 -2.225590 0.925048 -1.407798 12 1 0 -1.766195 -1.658993 0.177383 13 1 0 -0.363048 1.882659 -0.056704 14 1 0 2.042679 2.366763 -0.068370 15 1 0 3.695381 0.519212 0.018937 16 1 0 2.898084 -1.829749 0.102340 17 1 0 -3.563448 0.918859 0.244759 18 5 0 -2.719073 0.345209 0.932616 19 1 0 -2.055106 1.190284 1.437496 20 1 0 -3.312950 -0.475718 1.559810 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9838311 1.0709077 0.9277889 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 398.6530977502 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= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999568 -0.029370 0.000131 0.001453 Ang= -3.37 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) = -336.369012216 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.000087155 0.000000500 0.000054540 2 6 -0.000053962 0.000019780 -0.000141098 3 6 0.000225143 0.000031401 0.000020893 4 6 0.000032753 -0.000833929 0.000086054 5 6 0.000308269 -0.000454378 -0.000252985 6 6 0.000056270 0.001069011 -0.000032095 7 1 -0.000002086 -0.000020113 0.000015236 8 6 0.001119921 0.001270819 0.000926001 9 6 -0.001686132 -0.000794705 -0.000867772 10 1 0.000182430 0.000362084 -0.000147549 11 1 0.000040996 0.000143822 0.000054620 12 1 -0.000596625 -0.001341647 -0.000132575 13 1 0.000142972 0.000112662 0.000012877 14 1 0.000007434 -0.000008518 -0.000007964 15 1 0.000004707 -0.000030782 0.000001028 16 1 -0.000000593 0.000016924 0.000005986 17 1 -0.000018187 0.001324951 0.001294206 18 5 0.001044626 -0.000388031 -0.000912926 19 1 -0.000494310 -0.000148287 0.000201626 20 1 -0.000226471 -0.000331565 -0.000178102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686132 RMS 0.000558018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002779108 RMS 0.000526885 Search for a saddle point. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06258 0.00117 0.00243 0.01538 0.01579 Eigenvalues --- 0.01677 0.01729 0.01937 0.02099 0.02273 Eigenvalues --- 0.02370 0.02573 0.02721 0.02777 0.02877 Eigenvalues --- 0.03003 0.04667 0.05599 0.05790 0.06328 Eigenvalues --- 0.08824 0.09033 0.10107 0.10919 0.11531 Eigenvalues --- 0.11953 0.12352 0.12433 0.12805 0.13964 Eigenvalues --- 0.17434 0.18896 0.19391 0.19565 0.19999 Eigenvalues --- 0.22042 0.22967 0.23474 0.28364 0.32549 Eigenvalues --- 0.35183 0.35486 0.35532 0.35727 0.35893 Eigenvalues --- 0.36293 0.36890 0.37140 0.38518 0.40839 Eigenvalues --- 0.41460 0.45567 0.45993 0.50375 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 A30 1 0.56825 0.44110 -0.27939 -0.26264 -0.20004 D39 D34 D41 D44 D31 1 0.18504 -0.17838 -0.16819 -0.16193 0.14575 RFO step: Lambda0=1.869151886D-04 Lambda=-1.42749566D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12980883 RMS(Int)= 0.01182744 Iteration 2 RMS(Cart)= 0.02202147 RMS(Int)= 0.00046456 Iteration 3 RMS(Cart)= 0.00025188 RMS(Int)= 0.00042176 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00042176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62605 -0.00001 0.00000 -0.00098 -0.00100 2.62505 R2 2.62815 0.00005 0.00000 0.00140 0.00140 2.62955 R3 2.04779 -0.00000 0.00000 0.00002 0.00002 2.04782 R4 2.63118 0.00016 0.00000 0.00196 0.00194 2.63312 R5 2.04718 -0.00000 0.00000 -0.00005 -0.00005 2.04712 R6 2.62412 -0.00016 0.00000 -0.00215 -0.00215 2.62197 R7 2.04794 -0.00001 0.00000 0.00001 0.00001 2.04795 R8 2.64192 -0.00005 0.00000 0.00187 0.00189 2.64381 R9 2.04657 0.00013 0.00000 0.00218 0.00218 2.04874 R10 2.64156 -0.00004 0.00000 -0.00281 -0.00279 2.63877 R11 2.81091 -0.00067 0.00000 -0.00354 -0.00354 2.80737 R12 2.04958 -0.00001 0.00000 0.00006 0.00006 2.04964 R13 2.63394 -0.00127 0.00000 0.02293 0.02293 2.65687 R14 2.04460 -0.00003 0.00000 0.00055 0.00055 2.04516 R15 3.44053 0.00061 0.00000 -0.10390 -0.10390 3.33663 R16 2.04215 0.00007 0.00000 0.00148 0.00148 2.04363 R17 2.04534 -0.00001 0.00000 0.00004 0.00004 2.04538 R18 2.32612 -0.00037 0.00000 0.02067 0.02067 2.34679 R19 2.24385 0.00025 0.00000 0.00280 0.00280 2.24665 R20 2.25186 -0.00007 0.00000 -0.00351 -0.00351 2.24835 A1 2.09663 -0.00005 0.00000 0.00023 0.00023 2.09686 A2 2.09776 0.00002 0.00000 -0.00045 -0.00045 2.09731 A3 2.08880 0.00003 0.00000 0.00022 0.00021 2.08902 A4 2.08330 0.00006 0.00000 0.00019 0.00017 2.08348 A5 2.10049 -0.00003 0.00000 0.00032 0.00033 2.10082 A6 2.09937 -0.00003 0.00000 -0.00051 -0.00050 2.09887 A7 2.10234 -0.00003 0.00000 -0.00130 -0.00130 2.10104 A8 2.09426 0.00002 0.00000 -0.00014 -0.00014 2.09412 A9 2.08652 0.00001 0.00000 0.00146 0.00146 2.08798 A10 2.10711 -0.00005 0.00000 0.00127 0.00131 2.10842 A11 2.08307 0.00009 0.00000 -0.00353 -0.00355 2.07952 A12 2.09279 -0.00004 0.00000 0.00220 0.00218 2.09497 A13 2.06466 0.00017 0.00000 -0.00030 -0.00038 2.06428 A14 2.15854 -0.00073 0.00000 -0.01702 -0.01720 2.14134 A15 2.05909 0.00057 0.00000 0.01856 0.01839 2.07748 A16 2.11229 -0.00010 0.00000 -0.00012 -0.00007 2.11221 A17 2.08709 0.00005 0.00000 0.00058 0.00056 2.08765 A18 2.08380 0.00005 0.00000 -0.00046 -0.00048 2.08332 A19 2.16808 -0.00059 0.00000 -0.01536 -0.01575 2.15233 A20 1.99762 0.00053 0.00000 -0.00613 -0.00682 1.99080 A21 2.04561 -0.00137 0.00000 -0.00613 -0.00603 2.03958 A22 2.03795 -0.00023 0.00000 -0.00497 -0.00623 2.03172 A23 1.19528 0.00171 0.00000 0.02652 0.02664 1.22192 A24 1.82999 0.00029 0.00000 0.03951 0.03974 1.86974 A25 2.10339 -0.00016 0.00000 0.00114 0.00105 2.10444 A26 2.09835 0.00009 0.00000 0.01227 0.01217 2.11052 A27 2.01905 0.00016 0.00000 -0.00533 -0.00543 2.01361 A28 1.95779 0.00278 0.00000 -0.05222 -0.05270 1.90509 A29 1.83290 -0.00124 0.00000 -0.01604 -0.01758 1.81533 A30 1.81456 -0.00071 0.00000 0.05758 0.05744 1.87199 A31 1.86451 -0.00081 0.00000 -0.05022 -0.05264 1.81186 A32 1.84763 -0.00010 0.00000 0.01923 0.02007 1.86770 A33 2.14740 0.00055 0.00000 0.03425 0.03326 2.18066 D1 0.00385 0.00002 0.00000 0.00186 0.00184 0.00568 D2 3.13729 0.00001 0.00000 0.00307 0.00304 3.14033 D3 -3.13665 0.00003 0.00000 0.00212 0.00215 -3.13450 D4 -0.00320 0.00001 0.00000 0.00332 0.00335 0.00015 D5 -0.00020 0.00002 0.00000 0.00116 0.00122 0.00102 D6 3.14018 -0.00000 0.00000 0.00007 0.00018 3.14036 D7 3.14030 0.00002 0.00000 0.00091 0.00091 3.14121 D8 -0.00251 -0.00001 0.00000 -0.00018 -0.00013 -0.00264 D9 -0.00021 -0.00002 0.00000 -0.00203 -0.00206 -0.00226 D10 3.12965 -0.00003 0.00000 -0.00000 0.00002 3.12967 D11 -3.13365 -0.00001 0.00000 -0.00324 -0.00327 -3.13692 D12 -0.00380 -0.00002 0.00000 -0.00121 -0.00119 -0.00498 D13 -0.00715 -0.00002 0.00000 -0.00083 -0.00078 -0.00793 D14 3.11207 -0.00007 0.00000 -0.00391 -0.00380 3.10827 D15 -3.13706 -0.00001 0.00000 -0.00284 -0.00284 -3.13990 D16 -0.01784 -0.00006 0.00000 -0.00592 -0.00586 -0.02370 D17 0.01060 0.00006 0.00000 0.00377 0.00375 0.01435 D18 -3.08463 -0.00008 0.00000 -0.02886 -0.02856 -3.11319 D19 -3.10850 0.00011 0.00000 0.00695 0.00687 -3.10163 D20 0.07946 -0.00004 0.00000 -0.02569 -0.02544 0.05402 D21 -0.00696 -0.00006 0.00000 -0.00394 -0.00397 -0.01092 D22 3.13585 -0.00004 0.00000 -0.00285 -0.00293 3.13292 D23 3.09095 0.00004 0.00000 0.02588 0.02620 3.11714 D24 -0.04943 0.00006 0.00000 0.02697 0.02723 -0.02220 D25 0.65027 0.00007 0.00000 -0.18270 -0.18278 0.46749 D26 -2.92448 -0.00072 0.00000 -0.25195 -0.25188 3.10683 D27 -0.77088 -0.00104 0.00000 -0.20647 -0.20645 -0.97733 D28 -2.44510 -0.00006 0.00000 -0.21477 -0.21485 -2.65995 D29 0.26335 -0.00086 0.00000 -0.28402 -0.28396 -0.02061 D30 2.41694 -0.00117 0.00000 -0.23855 -0.23853 2.17841 D31 2.64356 0.00019 0.00000 0.03647 0.03660 2.68016 D32 -0.10997 -0.00010 0.00000 0.01352 0.01363 -0.09633 D33 -0.05583 0.00084 0.00000 0.10750 0.10739 0.05155 D34 -2.80936 0.00055 0.00000 0.08455 0.08442 -2.72494 D35 -1.73657 -0.00038 0.00000 0.04724 0.04725 -1.68932 D36 1.79309 -0.00067 0.00000 0.02429 0.02428 1.81736 D37 2.07926 -0.00058 0.00000 -0.15489 -0.15400 1.92526 D38 0.06063 -0.00027 0.00000 -0.06018 -0.06069 -0.00007 D39 -2.21562 0.00017 0.00000 -0.12400 -0.12458 -2.34020 D40 0.01115 -0.00078 0.00000 -0.14829 -0.14709 -0.13594 D41 -2.00748 -0.00046 0.00000 -0.05358 -0.05378 -2.06127 D42 1.99945 -0.00003 0.00000 -0.11741 -0.11767 1.88178 D43 -1.96710 -0.00064 0.00000 -0.13362 -0.13284 -2.09995 D44 2.29745 -0.00032 0.00000 -0.03891 -0.03953 2.25791 D45 0.02120 0.00011 0.00000 -0.10274 -0.10342 -0.08222 Item Value Threshold Converged? Maximum Force 0.002779 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.470046 0.001800 NO RMS Displacement 0.147923 0.001200 NO Predicted change in Energy=-9.623489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059269 0.097851 -0.012700 2 6 0 0.033719 0.044772 1.375165 3 6 0 1.231263 -0.079670 2.076544 4 6 0 2.438445 -0.152727 1.396476 5 6 0 2.476790 -0.112635 -0.001470 6 6 0 1.270812 0.020294 -0.692711 7 1 0 1.280708 0.061443 -1.776508 8 6 0 3.741566 -0.222993 -0.772933 9 6 0 4.881864 -0.892274 -0.294928 10 1 0 5.597777 -1.319902 -0.983494 11 1 0 4.913245 -1.288154 0.711955 12 1 0 3.606229 -0.209205 -1.846600 13 1 0 3.360536 -0.217873 1.962941 14 1 0 1.223761 -0.110869 3.159799 15 1 0 -0.907290 0.105995 1.908338 16 1 0 -0.863865 0.201142 -0.570793 17 1 0 5.948373 0.356642 0.171915 18 5 0 5.011582 0.943614 -0.393877 19 1 0 4.537966 1.615863 0.464724 20 1 0 5.432564 1.355429 -1.427678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389114 0.000000 3 C 2.402088 1.393388 0.000000 4 C 2.776517 2.412917 1.387487 0.000000 5 C 2.426693 2.808647 2.422926 1.399046 0.000000 6 C 1.391498 2.409794 2.771341 2.399584 1.396377 7 H 2.145754 3.389440 3.855953 3.384383 2.147481 8 C 3.773620 4.293501 3.800221 2.531678 1.485595 9 C 4.931270 5.212655 4.428441 3.062364 2.545257 10 H 5.798925 6.195510 5.474345 4.124067 3.487466 11 H 5.099727 5.101599 4.108470 2.807561 2.797702 12 H 4.004797 4.817376 4.587844 3.447383 2.165517 13 H 3.860207 3.388536 2.136775 1.084149 2.156617 14 H 3.385905 2.150661 1.083729 2.141616 3.400545 15 H 2.150509 1.083292 2.153178 3.394538 3.891936 16 H 1.083657 2.148688 3.387744 3.860132 3.403316 17 H 5.897678 6.043857 5.105792 3.752146 3.507445 18 B 5.038453 5.358782 4.630432 3.320897 2.773953 19 H 4.753001 4.856487 4.050565 2.898975 2.730107 20 H 5.697014 6.222643 5.655972 4.383506 3.595258 6 7 8 9 10 6 C 0.000000 7 H 1.084623 0.000000 8 C 2.483999 2.672805 0.000000 9 C 3.745759 4.009113 1.405954 0.000000 10 H 4.539086 4.601529 2.166348 1.081444 0.000000 11 H 4.117335 4.605344 2.170782 1.082367 1.828699 12 H 2.615015 2.342267 1.082251 2.121678 2.438208 13 H 3.387648 4.288028 2.762285 2.804858 3.860207 14 H 3.855029 4.939642 4.671006 5.091900 6.144969 15 H 3.393660 4.285722 5.376738 6.274172 7.260287 16 H 2.145790 2.464236 4.629335 5.855345 6.651068 17 H 4.768678 5.066616 2.469557 1.707388 2.066080 18 B 3.864606 4.075453 1.765671 1.843122 2.411384 19 H 3.815729 4.248419 2.355300 2.643120 3.440821 20 H 4.432036 4.362796 2.404076 2.576541 2.716982 11 12 13 14 15 11 H 0.000000 12 H 3.068979 0.000000 13 H 2.263045 3.817466 0.000000 14 H 4.581510 5.545255 2.451474 0.000000 15 H 6.103574 5.879692 4.280445 2.480839 0.000000 16 H 6.102331 4.666670 4.943778 4.286355 2.481336 17 H 2.017049 3.143282 3.199179 5.609633 7.076589 18 B 2.492654 2.326889 3.103159 5.299824 6.405845 19 H 2.938583 3.088887 2.644538 4.607492 5.832198 20 H 3.440386 2.441122 4.273743 6.396014 7.272128 16 17 18 19 20 16 H 0.000000 17 H 6.854369 0.000000 18 B 5.924815 1.241867 0.000000 19 H 5.679216 1.913276 1.188876 0.000000 20 H 6.458456 1.955079 1.189774 2.109340 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 2.171879 -1.021998 0.034825 2 6 0 2.623731 0.291273 0.062900 3 6 0 1.699363 1.333125 0.022675 4 6 0 0.340230 1.063027 -0.047498 5 6 0 -0.127104 -0.255015 -0.088670 6 6 0 0.808547 -1.290401 -0.039680 7 1 0 0.465251 -2.319014 -0.062261 8 6 0 -1.569802 -0.591692 -0.199407 9 6 0 -2.517161 0.257089 -0.798396 10 1 0 -3.417222 -0.148107 -1.240242 11 1 0 -2.242388 1.249161 -1.132779 12 1 0 -1.772275 -1.653440 -0.253843 13 1 0 -0.362888 1.888255 -0.046311 14 1 0 2.040371 2.361290 0.055236 15 1 0 3.684197 0.504429 0.122046 16 1 0 2.879168 -1.842158 0.072150 17 1 0 -3.367906 0.943900 0.512977 18 5 0 -2.642469 0.079781 1.031894 19 1 0 -1.916549 0.704369 1.736420 20 1 0 -3.355520 -0.800035 1.396646 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9725152 1.0823569 0.9400319 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 399.6872304595 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= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998287 -0.058388 -0.002973 0.002102 Ang= -6.71 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) = -336.369363073 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 0.000263568 0.000042407 -0.000110442 2 6 0.000086350 -0.000021017 0.000379192 3 6 -0.000520595 0.000198726 -0.000035490 4 6 -0.000284296 0.000075024 -0.000110800 5 6 0.000055323 -0.000227391 0.001407177 6 6 -0.000123628 -0.000298966 -0.000135197 7 1 0.000012604 -0.000005353 -0.000030176 8 6 -0.000303841 -0.003233637 -0.000564149 9 6 0.001142797 0.005220295 0.000910851 10 1 -0.000926962 -0.000146449 -0.000268250 11 1 -0.001144250 -0.000795481 -0.000467421 12 1 0.000828118 0.000222807 -0.000099271 13 1 -0.000440719 -0.000151201 0.000034581 14 1 -0.000021929 -0.000012452 0.000024452 15 1 -0.000009920 -0.000022101 0.000004400 16 1 0.000002143 -0.000017094 -0.000021488 17 1 0.000540036 -0.000506820 -0.000478386 18 5 -0.001377000 -0.001852436 -0.000971154 19 1 0.001476951 0.000446581 0.000020901 20 1 0.000745247 0.001084558 0.000510671 ------------------------------------------------------------------- Cartesian Forces: Max 0.005220295 RMS 0.000987927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003188821 RMS 0.000815621 Search for a saddle point. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05767 0.00233 0.00361 0.01577 0.01633 Eigenvalues --- 0.01677 0.01731 0.01930 0.02108 0.02274 Eigenvalues --- 0.02373 0.02572 0.02740 0.02790 0.02878 Eigenvalues --- 0.03031 0.04656 0.05673 0.05796 0.06597 Eigenvalues --- 0.08834 0.09006 0.10088 0.10920 0.11532 Eigenvalues --- 0.11952 0.12352 0.12421 0.12805 0.14119 Eigenvalues --- 0.17438 0.18906 0.19400 0.19565 0.20009 Eigenvalues --- 0.22299 0.22996 0.23478 0.28379 0.32551 Eigenvalues --- 0.35183 0.35487 0.35532 0.35727 0.35895 Eigenvalues --- 0.36296 0.36895 0.37144 0.38970 0.40841 Eigenvalues --- 0.41473 0.45570 0.45994 0.50375 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 A30 1 -0.55264 -0.44831 0.27343 0.25595 0.20797 D39 D44 D34 D41 D31 1 -0.18585 0.18078 0.18025 0.17849 -0.15249 RFO step: Lambda0=7.182714556D-05 Lambda=-5.11817256D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02583212 RMS(Int)= 0.00064102 Iteration 2 RMS(Cart)= 0.00063575 RMS(Int)= 0.00010425 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00010425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62505 0.00003 0.00000 0.00069 0.00069 2.62573 R2 2.62955 -0.00011 0.00000 -0.00110 -0.00110 2.62845 R3 2.04782 0.00001 0.00000 0.00001 0.00001 2.04782 R4 2.63312 -0.00041 0.00000 -0.00123 -0.00124 2.63189 R5 2.04712 0.00001 0.00000 -0.00001 -0.00001 2.04712 R6 2.62197 0.00041 0.00000 0.00122 0.00122 2.62319 R7 2.04795 0.00002 0.00000 0.00001 0.00001 2.04797 R8 2.64381 0.00029 0.00000 -0.00076 -0.00076 2.64305 R9 2.04874 -0.00035 0.00000 -0.00098 -0.00098 2.04777 R10 2.63877 0.00014 0.00000 0.00172 0.00172 2.64049 R11 2.80737 0.00153 0.00000 0.00053 0.00053 2.80790 R12 2.04964 0.00003 0.00000 -0.00005 -0.00005 2.04959 R13 2.65687 -0.00273 0.00000 -0.01305 -0.01305 2.64382 R14 2.04516 -0.00000 0.00000 -0.00046 -0.00046 2.04470 R15 3.33663 0.00025 0.00000 0.04461 0.04461 3.38125 R16 2.04363 -0.00039 0.00000 -0.00119 -0.00119 2.04244 R17 2.04538 -0.00018 0.00000 -0.00063 -0.00063 2.04475 R18 2.34679 0.00043 0.00000 -0.00808 -0.00808 2.33870 R19 2.24665 -0.00032 0.00000 -0.00071 -0.00071 2.24594 R20 2.24835 0.00020 0.00000 0.00175 0.00175 2.25010 A1 2.09686 0.00016 0.00000 0.00009 0.00009 2.09695 A2 2.09731 -0.00006 0.00000 0.00012 0.00012 2.09743 A3 2.08902 -0.00010 0.00000 -0.00021 -0.00021 2.08880 A4 2.08348 -0.00018 0.00000 -0.00064 -0.00064 2.08284 A5 2.10082 0.00009 0.00000 0.00018 0.00018 2.10100 A6 2.09887 0.00009 0.00000 0.00046 0.00046 2.09933 A7 2.10104 0.00010 0.00000 0.00088 0.00088 2.10192 A8 2.09412 -0.00007 0.00000 0.00008 0.00008 2.09420 A9 2.08798 -0.00003 0.00000 -0.00095 -0.00095 2.08704 A10 2.10842 0.00018 0.00000 -0.00009 -0.00009 2.10833 A11 2.07952 -0.00035 0.00000 -0.00125 -0.00125 2.07826 A12 2.09497 0.00018 0.00000 0.00138 0.00138 2.09635 A13 2.06428 -0.00054 0.00000 -0.00093 -0.00094 2.06333 A14 2.14134 0.00209 0.00000 0.01036 0.01035 2.15170 A15 2.07748 -0.00155 0.00000 -0.00952 -0.00953 2.06795 A16 2.11221 0.00028 0.00000 0.00073 0.00073 2.11294 A17 2.08765 -0.00013 0.00000 -0.00029 -0.00029 2.08736 A18 2.08332 -0.00015 0.00000 -0.00044 -0.00044 2.08288 A19 2.15233 0.00104 0.00000 0.01427 0.01404 2.16637 A20 1.99080 -0.00076 0.00000 0.00589 0.00561 1.99641 A21 2.03958 0.00269 0.00000 -0.00053 -0.00040 2.03918 A22 2.03172 0.00017 0.00000 -0.00037 -0.00085 2.03088 A23 1.22192 -0.00319 0.00000 -0.01957 -0.01950 1.20243 A24 1.86974 -0.00049 0.00000 -0.01949 -0.01947 1.85027 A25 2.10444 -0.00059 0.00000 -0.00801 -0.00823 2.09621 A26 2.11052 -0.00069 0.00000 -0.00689 -0.00711 2.10341 A27 2.01361 0.00083 0.00000 0.00342 0.00318 2.01679 A28 1.90509 -0.00102 0.00000 0.02772 0.02757 1.93266 A29 1.81533 0.00217 0.00000 0.01302 0.01279 1.82812 A30 1.87199 0.00180 0.00000 -0.01117 -0.01114 1.86085 A31 1.81186 -0.00055 0.00000 0.01097 0.01048 1.82234 A32 1.86770 -0.00081 0.00000 -0.01221 -0.01213 1.85557 A33 2.18066 -0.00171 0.00000 -0.02008 -0.02009 2.16057 D1 0.00568 -0.00002 0.00000 -0.00136 -0.00136 0.00432 D2 3.14033 0.00002 0.00000 -0.00034 -0.00034 3.13999 D3 -3.13450 -0.00003 0.00000 -0.00142 -0.00142 -3.13592 D4 0.00015 0.00001 0.00000 -0.00040 -0.00040 -0.00025 D5 0.00102 -0.00002 0.00000 -0.00005 -0.00004 0.00098 D6 3.14036 0.00002 0.00000 0.00119 0.00121 3.14157 D7 3.14121 -0.00001 0.00000 0.00001 0.00001 3.14122 D8 -0.00264 0.00002 0.00000 0.00125 0.00126 -0.00137 D9 -0.00226 -0.00000 0.00000 0.00011 0.00010 -0.00216 D10 3.12967 0.00005 0.00000 0.00192 0.00193 3.13160 D11 -3.13692 -0.00003 0.00000 -0.00091 -0.00091 -3.13783 D12 -0.00498 0.00002 0.00000 0.00091 0.00091 -0.00407 D13 -0.00793 0.00006 0.00000 0.00258 0.00259 -0.00535 D14 3.10827 0.00009 0.00000 0.00459 0.00460 3.11287 D15 -3.13990 0.00001 0.00000 0.00076 0.00076 -3.13914 D16 -0.02370 0.00004 0.00000 0.00277 0.00278 -0.02092 D17 0.01435 -0.00010 0.00000 -0.00392 -0.00392 0.01043 D18 -3.11319 -0.00003 0.00000 0.00405 0.00409 -3.10910 D19 -3.10163 -0.00012 0.00000 -0.00591 -0.00592 -3.10755 D20 0.05402 -0.00006 0.00000 0.00206 0.00209 0.05611 D21 -0.01092 0.00008 0.00000 0.00266 0.00266 -0.00827 D22 3.13292 0.00004 0.00000 0.00142 0.00141 3.13433 D23 3.11714 0.00005 0.00000 -0.00485 -0.00481 3.11234 D24 -0.02220 0.00001 0.00000 -0.00610 -0.00606 -0.02826 D25 0.46749 -0.00097 0.00000 -0.01992 -0.02000 0.44749 D26 3.10683 -0.00001 0.00000 0.02232 0.02238 3.12921 D27 -0.97733 0.00103 0.00000 -0.00084 -0.00083 -0.97816 D28 -2.65995 -0.00091 0.00000 -0.01196 -0.01203 -2.67198 D29 -0.02061 0.00004 0.00000 0.03028 0.03035 0.00974 D30 2.17841 0.00109 0.00000 0.00713 0.00714 2.18556 D31 2.68016 -0.00061 0.00000 -0.01634 -0.01627 2.66389 D32 -0.09633 0.00064 0.00000 0.01999 0.02001 -0.07632 D33 0.05155 -0.00135 0.00000 -0.06124 -0.06120 -0.00965 D34 -2.72494 -0.00010 0.00000 -0.02491 -0.02492 -2.74986 D35 -1.68932 0.00067 0.00000 -0.03026 -0.03029 -1.71961 D36 1.81736 0.00192 0.00000 0.00608 0.00599 1.82335 D37 1.92526 0.00011 0.00000 0.06124 0.06139 1.98665 D38 -0.00007 0.00013 0.00000 0.03188 0.03173 0.03166 D39 -2.34020 -0.00039 0.00000 0.05509 0.05505 -2.28516 D40 -0.13594 0.00053 0.00000 0.05248 0.05272 -0.08323 D41 -2.06127 0.00055 0.00000 0.02312 0.02305 -2.03822 D42 1.88178 0.00003 0.00000 0.04632 0.04637 1.92815 D43 -2.09995 0.00080 0.00000 0.05127 0.05138 -2.04857 D44 2.25791 0.00082 0.00000 0.02191 0.02171 2.27963 D45 -0.08222 0.00030 0.00000 0.04511 0.04503 -0.03719 Item Value Threshold Converged? Maximum Force 0.003189 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.114454 0.001800 NO RMS Displacement 0.025742 0.001200 NO Predicted change in Energy=-2.277594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056460 0.093142 -0.016393 2 6 0 0.021968 0.047655 1.371911 3 6 0 1.214724 -0.074607 2.080499 4 6 0 2.426850 -0.153012 1.408553 5 6 0 2.474636 -0.117405 0.011179 6 6 0 1.271776 0.011843 -0.687988 7 1 0 1.288338 0.048224 -1.771850 8 6 0 3.736046 -0.237334 -0.764895 9 6 0 4.885221 -0.885554 -0.299553 10 1 0 5.580232 -1.326373 -1.000122 11 1 0 4.923831 -1.280255 0.707186 12 1 0 3.605052 -0.203296 -1.838407 13 1 0 3.343621 -0.220642 1.982327 14 1 0 1.200879 -0.101757 3.163807 15 1 0 -0.922320 0.112151 1.898854 16 1 0 -0.862993 0.193370 -0.581090 17 1 0 6.008940 0.367911 0.111834 18 5 0 5.031113 0.938421 -0.388168 19 1 0 4.591052 1.600304 0.495453 20 1 0 5.399888 1.383957 -1.428970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389477 0.000000 3 C 2.401389 1.392735 0.000000 4 C 2.776655 2.413517 1.388131 0.000000 5 C 2.427481 2.809700 2.423075 1.398644 0.000000 6 C 1.390914 2.409665 2.770424 2.399346 1.397287 7 H 2.145033 3.389236 3.855009 3.384032 2.148006 8 C 3.769459 4.294360 3.805235 2.538697 1.485877 9 C 4.935074 5.226461 4.449138 3.081855 2.549025 10 H 5.787469 6.197482 5.487695 4.137911 3.482680 11 H 5.108922 5.121861 4.134858 2.827987 2.799144 12 H 4.000014 4.817427 4.592173 3.454481 2.169375 13 H 3.859892 3.387915 2.136157 1.083632 2.156668 14 H 3.385462 2.150127 1.083737 2.141622 3.400259 15 H 2.150941 1.083287 2.152866 3.395239 3.892984 16 H 1.083661 2.149093 3.387148 3.860275 3.403987 17 H 5.960197 6.126515 5.201536 3.845024 3.568889 18 B 5.059632 5.383574 4.656755 3.346882 2.794606 19 H 4.805835 4.904633 4.088679 2.931150 2.768441 20 H 5.675720 6.209078 5.653263 4.387797 3.589599 6 7 8 9 10 6 C 0.000000 7 H 1.084599 0.000000 8 C 2.478030 2.662100 0.000000 9 C 3.743420 3.997145 1.399048 0.000000 10 H 4.522283 4.572246 2.154613 1.080814 0.000000 11 H 4.117468 4.596443 2.159986 1.082037 1.829724 12 H 2.610350 2.331278 1.082010 2.114800 2.421849 13 H 3.387798 4.288394 2.775158 2.832951 3.888453 14 H 3.854122 4.938710 4.677622 5.116989 6.165770 15 H 3.393505 4.285460 5.377553 6.289352 7.263374 16 H 2.145138 2.463169 4.622818 5.855365 6.633276 17 H 4.817388 5.092597 2.510184 1.732962 2.071433 18 B 3.883433 4.088446 1.789280 1.831944 2.409421 19 H 3.865402 4.296224 2.386719 2.626415 3.432296 20 H 4.412829 4.336657 2.416185 2.586724 2.749967 11 12 13 14 15 11 H 0.000000 12 H 3.062525 0.000000 13 H 2.290377 3.829706 0.000000 14 H 4.613482 5.550901 2.449770 0.000000 15 H 6.126692 5.879093 4.279717 2.480693 0.000000 16 H 6.108892 4.658499 4.943491 4.286131 2.481983 17 H 2.061154 3.147760 3.308937 5.714243 7.162487 18 B 2.476657 2.332458 3.132139 5.326273 6.430907 19 H 2.907437 3.109995 2.661338 4.637930 5.880597 20 H 3.447871 2.430730 4.294172 6.397860 7.256874 16 17 18 19 20 16 H 0.000000 17 H 6.908984 0.000000 18 B 5.944140 1.237589 0.000000 19 H 5.734545 1.917384 1.188498 0.000000 20 H 6.431180 1.943545 1.190700 2.098672 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 2.170693 -1.026749 0.041460 2 6 0 2.630713 0.284132 0.066353 3 6 0 1.712734 1.330464 0.019288 4 6 0 0.351490 1.068752 -0.054387 5 6 0 -0.124118 -0.246084 -0.089181 6 6 0 0.806480 -1.286979 -0.034984 7 1 0 0.457211 -2.313628 -0.053887 8 6 0 -1.564954 -0.589141 -0.208068 9 6 0 -2.524283 0.243721 -0.794039 10 1 0 -3.407867 -0.182531 -1.247634 11 1 0 -2.256602 1.235139 -1.134980 12 1 0 -1.770712 -1.651102 -0.233543 13 1 0 -0.344710 1.899110 -0.062769 14 1 0 2.059385 2.356877 0.047465 15 1 0 3.692292 0.491114 0.127337 16 1 0 2.872726 -1.851227 0.082760 17 1 0 -3.447703 0.905542 0.514565 18 5 0 -2.663200 0.096914 1.026721 19 1 0 -1.962414 0.762273 1.718621 20 1 0 -3.328129 -0.804838 1.429809 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9787054 1.0755602 0.9349244 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 399.2316482614 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= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003353 0.000575 0.000430 Ang= 0.39 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) = -336.369554071 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000047356 -0.000011587 0.000037850 2 6 -0.000024642 0.000002605 -0.000066635 3 6 0.000098939 -0.000013621 0.000007282 4 6 -0.000011048 0.000010896 0.000000743 5 6 -0.000054264 0.000022352 -0.000203357 6 6 0.000040931 0.000029187 0.000027265 7 1 0.000003887 0.000001375 0.000004656 8 6 0.000049746 0.000008160 0.000182342 9 6 0.000097823 -0.000202445 0.000026672 10 1 0.000040167 -0.000070259 0.000052645 11 1 0.000065814 -0.000085484 0.000003153 12 1 -0.000106799 0.000046488 0.000015963 13 1 0.000031268 -0.000007983 0.000024522 14 1 0.000003211 0.000002405 -0.000002206 15 1 0.000002191 0.000005828 0.000000252 16 1 -0.000001896 -0.000003820 0.000003190 17 1 -0.000222084 -0.000155845 0.000009181 18 5 0.000140984 0.000480265 -0.000129562 19 1 -0.000089905 -0.000037656 0.000009792 20 1 -0.000016966 -0.000020859 -0.000003749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480265 RMS 0.000095058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433987 RMS 0.000085693 Search for a saddle point. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05646 0.00187 0.00358 0.01558 0.01613 Eigenvalues --- 0.01678 0.01730 0.01936 0.02111 0.02274 Eigenvalues --- 0.02375 0.02572 0.02738 0.02791 0.02877 Eigenvalues --- 0.03042 0.04676 0.05714 0.05879 0.06714 Eigenvalues --- 0.08836 0.09030 0.10105 0.10920 0.11532 Eigenvalues --- 0.11953 0.12352 0.12431 0.12805 0.14140 Eigenvalues --- 0.17466 0.18913 0.19408 0.19566 0.20043 Eigenvalues --- 0.22490 0.23011 0.23481 0.28381 0.32562 Eigenvalues --- 0.35184 0.35487 0.35532 0.35727 0.35895 Eigenvalues --- 0.36298 0.36894 0.37144 0.39029 0.40841 Eigenvalues --- 0.41476 0.45570 0.45994 0.50375 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 A30 1 0.54360 0.44562 -0.26846 -0.25986 -0.20712 D44 D34 D41 D39 D31 1 -0.18283 -0.18270 -0.18102 0.18024 0.15973 RFO step: Lambda0=1.277947518D-06 Lambda=-6.72063245D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00459984 RMS(Int)= 0.00001271 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62573 -0.00003 0.00000 -0.00013 -0.00013 2.62560 R2 2.62845 0.00003 0.00000 0.00014 0.00014 2.62858 R3 2.04782 -0.00000 0.00000 -0.00001 -0.00001 2.04782 R4 2.63189 0.00005 0.00000 0.00019 0.00019 2.63207 R5 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R6 2.62319 -0.00007 0.00000 -0.00022 -0.00022 2.62297 R7 2.04797 -0.00000 0.00000 -0.00001 -0.00001 2.04796 R8 2.64305 -0.00001 0.00000 0.00014 0.00014 2.64319 R9 2.04777 0.00004 0.00000 0.00010 0.00010 2.04787 R10 2.64049 -0.00003 0.00000 -0.00019 -0.00019 2.64030 R11 2.80790 -0.00012 0.00000 -0.00039 -0.00039 2.80751 R12 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R13 2.64382 0.00036 0.00000 -0.00053 -0.00053 2.64329 R14 2.04470 -0.00000 0.00000 0.00003 0.00003 2.04473 R15 3.38125 0.00001 0.00000 0.00229 0.00229 3.38354 R16 2.04244 0.00002 0.00000 0.00007 0.00007 2.04251 R17 2.04475 0.00004 0.00000 0.00009 0.00009 2.04485 R18 2.33870 -0.00010 0.00000 -0.00020 -0.00020 2.33851 R19 2.24594 0.00002 0.00000 0.00007 0.00007 2.24600 R20 2.25010 -0.00001 0.00000 -0.00028 -0.00028 2.24981 A1 2.09695 -0.00002 0.00000 -0.00004 -0.00004 2.09691 A2 2.09743 0.00001 0.00000 0.00001 0.00001 2.09744 A3 2.08880 0.00001 0.00000 0.00003 0.00003 2.08883 A4 2.08284 0.00001 0.00000 0.00007 0.00007 2.08291 A5 2.10100 -0.00001 0.00000 -0.00000 -0.00000 2.10100 A6 2.09933 -0.00001 0.00000 -0.00007 -0.00007 2.09926 A7 2.10192 -0.00001 0.00000 -0.00007 -0.00007 2.10185 A8 2.09420 0.00001 0.00000 -0.00001 -0.00001 2.09419 A9 2.08704 0.00000 0.00000 0.00008 0.00008 2.08712 A10 2.10833 -0.00001 0.00000 0.00002 0.00002 2.10835 A11 2.07826 -0.00000 0.00000 -0.00015 -0.00015 2.07812 A12 2.09635 0.00001 0.00000 0.00013 0.00013 2.09649 A13 2.06333 0.00003 0.00000 0.00005 0.00005 2.06339 A14 2.15170 -0.00017 0.00000 -0.00078 -0.00078 2.15091 A15 2.06795 0.00014 0.00000 0.00074 0.00074 2.06869 A16 2.11294 -0.00001 0.00000 -0.00003 -0.00003 2.11292 A17 2.08736 0.00001 0.00000 0.00005 0.00005 2.08741 A18 2.08288 0.00000 0.00000 -0.00002 -0.00002 2.08285 A19 2.16637 -0.00008 0.00000 0.00044 0.00044 2.16681 A20 1.99641 0.00003 0.00000 -0.00056 -0.00056 1.99585 A21 2.03918 -0.00019 0.00000 -0.00065 -0.00066 2.03853 A22 2.03088 0.00002 0.00000 0.00066 0.00066 2.03154 A23 1.20243 0.00028 0.00000 0.00145 0.00145 1.20388 A24 1.85027 -0.00000 0.00000 -0.00137 -0.00137 1.84890 A25 2.09621 0.00006 0.00000 0.00063 0.00062 2.09684 A26 2.10341 0.00007 0.00000 0.00097 0.00097 2.10438 A27 2.01679 -0.00012 0.00000 -0.00093 -0.00093 2.01586 A28 1.93266 -0.00043 0.00000 -0.00282 -0.00282 1.92984 A29 1.82812 -0.00011 0.00000 -0.00402 -0.00403 1.82409 A30 1.86085 0.00006 0.00000 0.00139 0.00139 1.86224 A31 1.82234 0.00015 0.00000 -0.00045 -0.00046 1.82188 A32 1.85557 0.00017 0.00000 0.00403 0.00403 1.85959 A33 2.16057 0.00007 0.00000 0.00118 0.00118 2.16175 D1 0.00432 -0.00000 0.00000 -0.00017 -0.00017 0.00415 D2 3.13999 -0.00001 0.00000 -0.00019 -0.00019 3.13980 D3 -3.13592 -0.00000 0.00000 -0.00008 -0.00008 -3.13599 D4 -0.00025 -0.00000 0.00000 -0.00010 -0.00010 -0.00035 D5 0.00098 0.00001 0.00000 0.00031 0.00031 0.00129 D6 3.14157 0.00000 0.00000 0.00021 0.00021 -3.14141 D7 3.14122 0.00000 0.00000 0.00022 0.00022 3.14144 D8 -0.00137 -0.00000 0.00000 0.00012 0.00012 -0.00125 D9 -0.00216 -0.00000 0.00000 -0.00008 -0.00008 -0.00224 D10 3.13160 -0.00000 0.00000 -0.00001 -0.00001 3.13159 D11 -3.13783 0.00000 0.00000 -0.00006 -0.00006 -3.13790 D12 -0.00407 0.00000 0.00000 0.00001 0.00001 -0.00406 D13 -0.00535 0.00000 0.00000 0.00020 0.00020 -0.00515 D14 3.11287 0.00000 0.00000 0.00027 0.00027 3.11314 D15 -3.13914 0.00000 0.00000 0.00013 0.00013 -3.13901 D16 -0.02092 0.00000 0.00000 0.00020 0.00020 -0.02072 D17 0.01043 0.00000 0.00000 -0.00006 -0.00006 0.01037 D18 -3.10910 -0.00000 0.00000 -0.00064 -0.00064 -3.10974 D19 -3.10755 0.00000 0.00000 -0.00013 -0.00013 -3.10768 D20 0.05611 -0.00001 0.00000 -0.00071 -0.00071 0.05540 D21 -0.00827 -0.00001 0.00000 -0.00019 -0.00019 -0.00846 D22 3.13433 -0.00000 0.00000 -0.00009 -0.00009 3.13423 D23 3.11234 -0.00000 0.00000 0.00034 0.00034 3.11268 D24 -0.02826 0.00000 0.00000 0.00044 0.00044 -0.02782 D25 0.44749 0.00010 0.00000 -0.00542 -0.00542 0.44207 D26 3.12921 0.00002 0.00000 -0.00397 -0.00397 3.12524 D27 -0.97816 -0.00012 0.00000 -0.00705 -0.00705 -0.98521 D28 -2.67198 0.00009 0.00000 -0.00599 -0.00599 -2.67797 D29 0.00974 0.00002 0.00000 -0.00454 -0.00454 0.00519 D30 2.18556 -0.00013 0.00000 -0.00763 -0.00763 2.17793 D31 2.66389 -0.00002 0.00000 0.00296 0.00296 2.66685 D32 -0.07632 0.00001 0.00000 0.00124 0.00124 -0.07508 D33 -0.00965 0.00005 0.00000 0.00177 0.00177 -0.00787 D34 -2.74986 0.00008 0.00000 0.00006 0.00006 -2.74981 D35 -1.71961 -0.00007 0.00000 0.00293 0.00293 -1.71668 D36 1.82335 -0.00004 0.00000 0.00121 0.00121 1.82457 D37 1.98665 0.00000 0.00000 -0.00667 -0.00667 1.97998 D38 0.03166 0.00007 0.00000 -0.00285 -0.00285 0.02881 D39 -2.28516 0.00002 0.00000 -0.00256 -0.00256 -2.28772 D40 -0.08323 -0.00004 0.00000 -0.00781 -0.00780 -0.09103 D41 -2.03822 0.00003 0.00000 -0.00398 -0.00399 -2.04221 D42 1.92815 -0.00003 0.00000 -0.00369 -0.00369 1.92446 D43 -2.04857 -0.00011 0.00000 -0.00915 -0.00914 -2.05771 D44 2.27963 -0.00003 0.00000 -0.00533 -0.00533 2.27430 D45 -0.03719 -0.00009 0.00000 -0.00504 -0.00504 -0.04223 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.016899 0.001800 NO RMS Displacement 0.004602 0.001200 NO Predicted change in Energy=-2.721142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057289 0.096506 -0.015979 2 6 0 0.022904 0.048800 1.372186 3 6 0 1.215522 -0.077356 2.080517 4 6 0 2.427255 -0.157495 1.408305 5 6 0 2.474943 -0.119543 0.010916 6 6 0 1.272424 0.013752 -0.687875 7 1 0 1.289020 0.052079 -1.771667 8 6 0 3.736471 -0.240440 -0.764419 9 6 0 4.886273 -0.885833 -0.297536 10 1 0 5.583506 -1.325607 -0.996607 11 1 0 4.926087 -1.279027 0.709799 12 1 0 3.605226 -0.208223 -1.837971 13 1 0 3.343902 -0.228411 1.981981 14 1 0 1.201693 -0.106253 3.163776 15 1 0 -0.921154 0.114589 1.899381 16 1 0 -0.862016 0.199688 -0.580378 17 1 0 6.003628 0.372579 0.117929 18 5 0 5.029471 0.940677 -0.391629 19 1 0 4.582110 1.604677 0.486771 20 1 0 5.400762 1.381585 -1.433336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389410 0.000000 3 C 2.401463 1.392833 0.000000 4 C 2.776659 2.413455 1.388016 0.000000 5 C 2.427437 2.809607 2.423049 1.398717 0.000000 6 C 1.390987 2.409643 2.770474 2.399359 1.397186 7 H 2.145128 3.389228 3.855058 3.384038 2.147899 8 C 3.769626 4.294103 3.804660 2.538042 1.485669 9 C 4.935924 5.226267 4.447829 3.080120 2.548892 10 H 5.789915 6.198425 5.486903 4.136425 3.483225 11 H 5.111168 5.122800 4.134147 2.826642 2.800169 12 H 4.000046 4.817074 4.591553 3.453765 2.168822 13 H 3.859953 3.387879 2.136007 1.083686 2.156859 14 H 3.385500 2.150204 1.083733 2.141567 3.400275 15 H 2.150880 1.083286 2.152914 3.395148 3.892891 16 H 1.083658 2.149036 3.387222 3.860277 3.403944 17 H 5.954250 6.119400 5.194242 3.838814 3.564443 18 B 5.057304 5.382583 4.657692 3.349219 2.794945 19 H 4.795971 4.898068 4.086951 2.932213 2.763968 20 H 5.675653 6.210365 5.656139 4.391519 3.591611 6 7 8 9 10 6 C 0.000000 7 H 1.084597 0.000000 8 C 2.478306 2.662731 0.000000 9 C 3.744532 3.999121 1.398769 0.000000 10 H 4.524890 4.576172 2.154771 1.080850 0.000000 11 H 4.119954 4.599758 2.160362 1.082086 1.829260 12 H 2.610356 2.331730 1.082025 2.114988 2.422815 13 H 3.387889 4.288483 2.774341 2.829719 3.884798 14 H 3.854169 4.938754 4.676946 5.115130 6.164082 15 H 3.393501 4.285483 5.377300 6.289157 7.264401 16 H 2.145218 2.463313 4.623166 5.856720 6.636605 17 H 4.812730 5.089285 2.508850 1.733406 2.074254 18 B 3.881024 4.084738 1.790491 1.834530 2.410187 19 H 3.855497 4.284337 2.384331 2.628744 3.433623 20 H 4.412466 4.334568 2.418322 2.587649 2.748275 11 12 13 14 15 11 H 0.000000 12 H 3.063075 0.000000 13 H 2.285947 3.828934 0.000000 14 H 4.611780 5.550211 2.449616 0.000000 15 H 6.127602 5.878786 4.279623 2.480714 0.000000 16 H 6.111733 4.658775 4.943551 4.286161 2.481923 17 H 2.058934 3.148843 3.303033 5.706579 7.154910 18 B 2.480105 2.332456 3.137186 5.328119 6.429703 19 H 2.912698 3.105694 2.670023 4.639057 5.873818 20 H 3.449232 2.432113 4.299669 6.401507 7.258024 16 17 18 19 20 16 H 0.000000 17 H 6.903230 0.000000 18 B 5.940901 1.237484 0.000000 19 H 5.722875 1.916983 1.188534 0.000000 20 H 6.430149 1.946269 1.190551 2.099232 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 2.170178 -1.027053 0.040858 2 6 0 2.630315 0.283668 0.068134 3 6 0 1.712545 1.330321 0.021217 4 6 0 0.351487 1.068910 -0.054760 5 6 0 -0.124296 -0.245877 -0.091828 6 6 0 0.805942 -1.286955 -0.037597 7 1 0 0.456461 -2.313498 -0.058160 8 6 0 -1.565141 -0.587388 -0.212449 9 6 0 -2.524538 0.249275 -0.792198 10 1 0 -3.409985 -0.173102 -1.245869 11 1 0 -2.257677 1.242701 -1.128056 12 1 0 -1.770941 -1.649206 -0.243529 13 1 0 -0.344493 1.899521 -0.063224 14 1 0 2.059374 2.356618 0.051254 15 1 0 3.691836 0.490425 0.130864 16 1 0 2.872038 -1.851685 0.081940 17 1 0 -3.440041 0.908176 0.524008 18 5 0 -2.662039 0.089732 1.030201 19 1 0 -1.955538 0.745102 1.725874 20 1 0 -3.329790 -0.813123 1.425640 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9760687 1.0757545 0.9352264 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 399.2297911813 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= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001603 -0.000091 0.000071 Ang= -0.18 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) = -336.369556491 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 0.000001514 0.000001691 -0.000004016 2 6 0.000001898 -0.000000462 0.000002030 3 6 -0.000002219 0.000000367 0.000001322 4 6 0.000005194 0.000017621 -0.000003038 5 6 -0.000015247 -0.000019329 -0.000006124 6 6 -0.000002989 -0.000005768 0.000005206 7 1 -0.000000249 -0.000002426 -0.000000287 8 6 -0.000108904 0.000051195 -0.000064711 9 6 0.000140912 0.000041651 0.000057881 10 1 0.000011280 0.000015747 0.000007918 11 1 -0.000006396 -0.000022671 -0.000006051 12 1 -0.000029138 0.000007132 -0.000008256 13 1 0.000001913 -0.000008453 0.000000353 14 1 -0.000000328 -0.000000924 0.000000143 15 1 -0.000000068 0.000000386 0.000000082 16 1 -0.000000425 -0.000000263 0.000000389 17 1 0.000003560 -0.000036958 -0.000012558 18 5 -0.000021436 -0.000013108 0.000054551 19 1 0.000009188 0.000005493 -0.000007279 20 1 0.000011939 -0.000030922 -0.000017552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140912 RMS 0.000029862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128404 RMS 0.000026251 Search for a saddle point. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05358 0.00158 0.00247 0.01541 0.01627 Eigenvalues --- 0.01681 0.01729 0.01992 0.02114 0.02274 Eigenvalues --- 0.02376 0.02572 0.02735 0.02791 0.02877 Eigenvalues --- 0.03049 0.04678 0.05703 0.05888 0.06678 Eigenvalues --- 0.08832 0.09057 0.10110 0.10920 0.11532 Eigenvalues --- 0.11953 0.12352 0.12429 0.12805 0.14140 Eigenvalues --- 0.17471 0.18918 0.19417 0.19566 0.20074 Eigenvalues --- 0.22661 0.23026 0.23483 0.28384 0.32571 Eigenvalues --- 0.35183 0.35487 0.35533 0.35727 0.35895 Eigenvalues --- 0.36300 0.36895 0.37144 0.39063 0.40841 Eigenvalues --- 0.41477 0.45570 0.45994 0.50375 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 A30 1 0.55000 0.44954 -0.26337 -0.25147 -0.22030 D34 D39 D44 D41 D31 1 -0.18927 0.18913 -0.17441 -0.17316 0.15524 RFO step: Lambda0=3.006169505D-07 Lambda=-6.00411561D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122910 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62560 0.00000 0.00000 0.00002 0.00002 2.62562 R2 2.62858 -0.00000 0.00000 -0.00002 -0.00002 2.62856 R3 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04781 R4 2.63207 -0.00000 0.00000 -0.00001 -0.00001 2.63206 R5 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R6 2.62297 0.00000 0.00000 0.00001 0.00001 2.62298 R7 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 R8 2.64319 -0.00000 0.00000 0.00000 0.00000 2.64319 R9 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 R10 2.64030 -0.00000 0.00000 0.00002 0.00002 2.64032 R11 2.80751 0.00001 0.00000 -0.00010 -0.00010 2.80741 R12 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R13 2.64329 0.00012 0.00000 -0.00002 -0.00002 2.64327 R14 2.04473 0.00001 0.00000 -0.00001 -0.00001 2.04472 R15 3.38354 -0.00004 0.00000 0.00158 0.00158 3.38511 R16 2.04251 -0.00000 0.00000 -0.00004 -0.00004 2.04247 R17 2.04485 0.00000 0.00000 -0.00001 -0.00001 2.04484 R18 2.33851 0.00001 0.00000 -0.00028 -0.00028 2.33823 R19 2.24600 -0.00001 0.00000 -0.00006 -0.00006 2.24595 R20 2.24981 0.00001 0.00000 0.00007 0.00007 2.24988 A1 2.09691 -0.00000 0.00000 -0.00001 -0.00001 2.09691 A2 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A3 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A4 2.08291 0.00000 0.00000 0.00002 0.00002 2.08292 A5 2.10100 -0.00000 0.00000 -0.00001 -0.00001 2.10099 A6 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A7 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A8 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A9 2.08712 0.00000 0.00000 0.00001 0.00001 2.08713 A10 2.10835 -0.00000 0.00000 -0.00002 -0.00002 2.10833 A11 2.07812 0.00000 0.00000 0.00002 0.00002 2.07814 A12 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A13 2.06339 0.00000 0.00000 0.00002 0.00002 2.06341 A14 2.15091 -0.00001 0.00000 -0.00002 -0.00002 2.15090 A15 2.06869 0.00001 0.00000 -0.00000 -0.00000 2.06869 A16 2.11292 0.00000 0.00000 -0.00001 -0.00001 2.11291 A17 2.08741 -0.00000 0.00000 0.00001 0.00001 2.08742 A18 2.08285 -0.00000 0.00000 0.00001 0.00001 2.08286 A19 2.16681 0.00004 0.00000 -0.00036 -0.00036 2.16645 A20 1.99585 -0.00005 0.00000 0.00027 0.00027 1.99612 A21 2.03853 0.00008 0.00000 0.00014 0.00014 2.03866 A22 2.03154 0.00002 0.00000 0.00069 0.00069 2.03223 A23 1.20388 -0.00013 0.00000 -0.00074 -0.00074 1.20314 A24 1.84890 0.00002 0.00000 -0.00071 -0.00071 1.84819 A25 2.09684 0.00001 0.00000 0.00023 0.00023 2.09706 A26 2.10438 -0.00000 0.00000 -0.00023 -0.00023 2.10415 A27 2.01586 -0.00001 0.00000 -0.00002 -0.00002 2.01585 A28 1.92984 -0.00006 0.00000 0.00096 0.00096 1.93080 A29 1.82409 0.00004 0.00000 -0.00068 -0.00068 1.82341 A30 1.86224 -0.00003 0.00000 -0.00080 -0.00080 1.86144 A31 1.82188 0.00002 0.00000 0.00046 0.00046 1.82234 A32 1.85959 0.00001 0.00000 0.00041 0.00041 1.86001 A33 2.16175 0.00001 0.00000 -0.00015 -0.00015 2.16160 D1 0.00415 -0.00000 0.00000 -0.00007 -0.00007 0.00408 D2 3.13980 -0.00000 0.00000 -0.00007 -0.00007 3.13973 D3 -3.13599 -0.00000 0.00000 -0.00005 -0.00005 -3.13605 D4 -0.00035 -0.00000 0.00000 -0.00005 -0.00005 -0.00040 D5 0.00129 -0.00000 0.00000 0.00005 0.00005 0.00134 D6 -3.14141 -0.00000 0.00000 0.00002 0.00002 -3.14138 D7 3.14144 -0.00000 0.00000 0.00003 0.00003 3.14147 D8 -0.00125 -0.00000 0.00000 0.00001 0.00001 -0.00125 D9 -0.00224 0.00000 0.00000 0.00004 0.00004 -0.00221 D10 3.13159 0.00000 0.00000 0.00004 0.00004 3.13163 D11 -3.13790 0.00000 0.00000 0.00004 0.00004 -3.13786 D12 -0.00406 0.00000 0.00000 0.00004 0.00004 -0.00402 D13 -0.00515 -0.00000 0.00000 0.00002 0.00002 -0.00512 D14 3.11314 0.00000 0.00000 0.00015 0.00015 3.11329 D15 -3.13901 -0.00000 0.00000 0.00002 0.00002 -3.13899 D16 -0.02072 0.00000 0.00000 0.00015 0.00015 -0.02058 D17 0.01037 -0.00000 0.00000 -0.00004 -0.00004 0.01032 D18 -3.10974 -0.00000 0.00000 -0.00010 -0.00010 -3.10983 D19 -3.10768 -0.00000 0.00000 -0.00017 -0.00017 -3.10785 D20 0.05540 -0.00001 0.00000 -0.00023 -0.00023 0.05518 D21 -0.00846 0.00000 0.00000 0.00001 0.00001 -0.00845 D22 3.13423 0.00000 0.00000 0.00003 0.00003 3.13427 D23 3.11268 0.00000 0.00000 0.00006 0.00006 3.11273 D24 -0.02782 0.00000 0.00000 0.00008 0.00008 -0.02773 D25 0.44207 -0.00004 0.00000 -0.00040 -0.00040 0.44167 D26 3.12524 0.00000 0.00000 0.00125 0.00125 3.12649 D27 -0.98521 0.00006 0.00000 0.00060 0.00060 -0.98461 D28 -2.67797 -0.00004 0.00000 -0.00045 -0.00045 -2.67843 D29 0.00519 -0.00000 0.00000 0.00120 0.00120 0.00639 D30 2.17793 0.00005 0.00000 0.00055 0.00055 2.17848 D31 2.66685 0.00002 0.00000 0.00178 0.00178 2.66863 D32 -0.07508 0.00002 0.00000 0.00184 0.00184 -0.07324 D33 -0.00787 -0.00001 0.00000 0.00020 0.00020 -0.00767 D34 -2.74981 -0.00001 0.00000 0.00026 0.00026 -2.74954 D35 -1.71668 0.00003 0.00000 0.00158 0.00158 -1.71511 D36 1.82457 0.00003 0.00000 0.00164 0.00164 1.82621 D37 1.97998 0.00000 0.00000 -0.00321 -0.00321 1.97677 D38 0.02881 -0.00001 0.00000 -0.00380 -0.00380 0.02500 D39 -2.28772 -0.00003 0.00000 -0.00268 -0.00268 -2.29039 D40 -0.09103 0.00001 0.00000 -0.00251 -0.00251 -0.09354 D41 -2.04221 -0.00000 0.00000 -0.00310 -0.00310 -2.04531 D42 1.92446 -0.00002 0.00000 -0.00198 -0.00198 1.92248 D43 -2.05771 0.00002 0.00000 -0.00336 -0.00336 -2.06107 D44 2.27430 0.00001 0.00000 -0.00395 -0.00395 2.27035 D45 -0.04223 -0.00002 0.00000 -0.00283 -0.00283 -0.04505 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005697 0.001800 NO RMS Displacement 0.001229 0.001200 NO Predicted change in Energy=-1.499081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057128 0.096464 -0.015739 2 6 0 0.023014 0.048709 1.372440 3 6 0 1.215745 -0.077581 2.080546 4 6 0 2.427353 -0.157763 1.408104 5 6 0 2.474767 -0.119691 0.010708 6 6 0 1.272123 0.013710 -0.687864 7 1 0 1.288520 0.052097 -1.771658 8 6 0 3.736114 -0.240505 -0.764832 9 6 0 4.885908 -0.885626 -0.297593 10 1 0 5.584211 -1.324237 -0.996297 11 1 0 4.924803 -1.279855 0.709370 12 1 0 3.605097 -0.207007 -1.838365 13 1 0 3.344103 -0.228926 1.981584 14 1 0 1.202106 -0.106551 3.163805 15 1 0 -0.920940 0.114566 1.899813 16 1 0 -0.862286 0.199701 -0.579949 17 1 0 6.003293 0.373323 0.120944 18 5 0 5.030265 0.940445 -0.391497 19 1 0 4.581007 1.606454 0.484368 20 1 0 5.402983 1.379016 -1.433723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389419 0.000000 3 C 2.401478 1.392828 0.000000 4 C 2.776676 2.413451 1.388021 0.000000 5 C 2.427427 2.809584 2.423043 1.398718 0.000000 6 C 1.390975 2.409637 2.770489 2.399384 1.397195 7 H 2.145121 3.389228 3.855073 3.384061 2.147912 8 C 3.769566 4.294029 3.804600 2.537982 1.485616 9 C 4.935693 5.225871 4.447311 3.079558 2.548589 10 H 5.790383 6.198613 5.486767 4.136128 3.483336 11 H 5.110215 5.121746 4.133122 2.825699 2.799426 12 H 4.000268 4.817258 4.591690 3.453848 2.168949 13 H 3.859972 3.387885 2.136025 1.083685 2.156856 14 H 3.385512 2.150198 1.083732 2.141574 3.400274 15 H 2.150880 1.083286 2.152907 3.395145 3.892868 16 H 1.083657 2.149041 3.387231 3.860293 3.403940 17 H 5.954176 6.118443 5.192684 3.837470 3.564507 18 B 5.058220 5.383235 4.658104 3.349593 2.795752 19 H 4.795378 4.898013 4.087633 2.933253 2.764087 20 H 5.677480 6.211950 5.657271 4.392271 3.592625 6 7 8 9 10 6 C 0.000000 7 H 1.084597 0.000000 8 C 2.478266 2.662712 0.000000 9 C 3.744404 3.999175 1.398757 0.000000 10 H 4.525411 4.576948 2.154882 1.080830 0.000000 11 H 4.119181 4.599148 2.160209 1.082083 1.829232 12 H 2.610582 2.331977 1.082017 2.115416 2.423670 13 H 3.387910 4.288499 2.774276 2.828969 3.884014 14 H 3.854183 4.938769 4.676893 5.114551 6.163770 15 H 3.393489 4.285477 5.377226 6.288757 7.264613 16 H 2.145213 2.463315 4.623120 5.856569 6.637248 17 H 4.813259 5.090601 2.510276 1.734553 2.074986 18 B 3.882049 4.085910 1.791325 1.834173 2.408614 19 H 3.854825 4.283241 2.384449 2.629618 3.433327 20 H 4.414110 4.336326 2.418411 2.585878 2.744406 11 12 13 14 15 11 H 0.000000 12 H 3.063264 0.000000 13 H 2.285081 3.828918 0.000000 14 H 4.610788 5.550330 2.449648 0.000000 15 H 6.126522 5.878979 4.279633 2.480704 0.000000 16 H 6.110796 4.659027 4.943570 4.286164 2.481917 17 H 2.059704 3.150717 3.300906 5.704444 7.153763 18 B 2.480476 2.332633 3.137210 5.328337 6.430320 19 H 2.915407 3.104211 2.672117 4.640123 5.873723 20 H 3.448347 2.431377 4.299859 6.402464 7.259703 16 17 18 19 20 16 H 0.000000 17 H 6.903446 0.000000 18 B 5.941916 1.237339 0.000000 19 H 5.721989 1.917182 1.188504 0.000000 20 H 6.432208 1.946479 1.190587 2.099154 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 2.170373 -1.026880 0.040997 2 6 0 2.630272 0.283933 0.068307 3 6 0 1.712339 1.330430 0.021222 4 6 0 0.351330 1.068784 -0.054909 5 6 0 -0.124208 -0.246094 -0.091940 6 6 0 0.806202 -1.287024 -0.037570 7 1 0 0.456898 -2.313628 -0.058135 8 6 0 -1.564939 -0.587839 -0.212599 9 6 0 -2.524167 0.249175 -0.792091 10 1 0 -3.410477 -0.172571 -1.244615 11 1 0 -2.256528 1.242038 -1.128983 12 1 0 -1.770942 -1.649645 -0.242438 13 1 0 -0.344801 1.899266 -0.063645 14 1 0 2.058998 2.356784 0.051248 15 1 0 3.691748 0.490872 0.131191 16 1 0 2.872383 -1.851381 0.082158 17 1 0 -3.438818 0.910937 0.524784 18 5 0 -2.662837 0.090137 1.029905 19 1 0 -1.955318 0.742359 1.727447 20 1 0 -3.332176 -0.812631 1.422960 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9761531 1.0757215 0.9351716 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 399.2258136209 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= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000034 -0.000016 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) = -336.369556517 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 -0.000003902 -0.000000117 0.000001462 2 6 -0.000000522 -0.000000067 -0.000004712 3 6 0.000005860 -0.000000674 0.000000940 4 6 -0.000000438 0.000007513 0.000000549 5 6 -0.000021204 0.000009142 -0.000026546 6 6 0.000001629 -0.000003977 0.000003409 7 1 0.000000385 0.000000104 0.000000590 8 6 0.000023431 -0.000021832 0.000033243 9 6 -0.000016783 -0.000036064 -0.000002522 10 1 -0.000010870 -0.000005303 -0.000006539 11 1 0.000011977 0.000001954 -0.000000711 12 1 -0.000004504 -0.000003914 -0.000000495 13 1 -0.000000473 0.000001539 0.000002424 14 1 0.000000292 -0.000000653 -0.000000183 15 1 0.000000099 -0.000000749 0.000000084 16 1 -0.000000143 0.000000387 0.000000549 17 1 -0.000014713 0.000012182 -0.000004080 18 5 0.000038894 0.000035043 -0.000016857 19 1 -0.000007148 -0.000011649 0.000014205 20 1 -0.000001870 0.000017135 0.000005189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038894 RMS 0.000012664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044896 RMS 0.000011111 Search for a saddle point. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05326 0.00198 0.00374 0.01472 0.01626 Eigenvalues --- 0.01680 0.01727 0.02045 0.02113 0.02274 Eigenvalues --- 0.02377 0.02572 0.02742 0.02791 0.02876 Eigenvalues --- 0.03056 0.04688 0.05676 0.05959 0.06673 Eigenvalues --- 0.08831 0.09141 0.10114 0.10920 0.11532 Eigenvalues --- 0.11953 0.12351 0.12432 0.12805 0.14139 Eigenvalues --- 0.17484 0.18919 0.19423 0.19566 0.20097 Eigenvalues --- 0.22880 0.23144 0.23490 0.28390 0.32577 Eigenvalues --- 0.35184 0.35487 0.35533 0.35728 0.35896 Eigenvalues --- 0.36302 0.36897 0.37144 0.39108 0.40841 Eigenvalues --- 0.41478 0.45570 0.45994 0.50375 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 A30 1 0.54179 0.44997 -0.25724 -0.25520 -0.21608 D44 D41 D34 D39 D31 1 -0.19416 -0.19007 -0.18415 0.16799 0.16797 RFO step: Lambda0=2.212847133D-08 Lambda=-2.04681683D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124124 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62562 -0.00000 0.00000 -0.00001 -0.00001 2.62561 R2 2.62856 0.00000 0.00000 0.00001 0.00001 2.62857 R3 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R4 2.63206 0.00000 0.00000 0.00001 0.00001 2.63207 R5 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04712 R6 2.62298 -0.00000 0.00000 -0.00000 -0.00000 2.62297 R7 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R8 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R9 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04786 R10 2.64032 -0.00000 0.00000 -0.00001 -0.00001 2.64031 R11 2.80741 0.00001 0.00000 0.00005 0.00005 2.80746 R12 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R13 2.64327 0.00000 0.00000 0.00007 0.00007 2.64334 R14 2.04472 0.00000 0.00000 0.00002 0.00002 2.04473 R15 3.38511 0.00004 0.00000 0.00009 0.00009 3.38521 R16 2.04247 -0.00000 0.00000 0.00001 0.00001 2.04248 R17 2.04484 -0.00000 0.00000 0.00001 0.00001 2.04485 R18 2.33823 -0.00002 0.00000 -0.00004 -0.00004 2.33819 R19 2.24595 0.00001 0.00000 0.00001 0.00001 2.24596 R20 2.24988 0.00000 0.00000 -0.00002 -0.00002 2.24987 A1 2.09691 -0.00000 0.00000 -0.00001 -0.00001 2.09690 A2 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A3 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A4 2.08292 0.00000 0.00000 0.00001 0.00001 2.08293 A5 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A6 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A7 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A8 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A9 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A10 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A11 2.07814 -0.00000 0.00000 0.00003 0.00003 2.07817 A12 2.09648 0.00000 0.00000 -0.00003 -0.00003 2.09646 A13 2.06341 -0.00000 0.00000 0.00001 0.00001 2.06342 A14 2.15090 -0.00000 0.00000 0.00002 0.00002 2.15091 A15 2.06869 0.00000 0.00000 -0.00003 -0.00003 2.06866 A16 2.11291 0.00000 0.00000 -0.00000 -0.00000 2.11290 A17 2.08742 -0.00000 0.00000 -0.00000 -0.00000 2.08742 A18 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A19 2.16645 0.00000 0.00000 0.00026 0.00026 2.16670 A20 1.99612 -0.00000 0.00000 -0.00021 -0.00021 1.99591 A21 2.03866 -0.00003 0.00000 0.00004 0.00004 2.03870 A22 2.03223 -0.00001 0.00000 -0.00017 -0.00017 2.03206 A23 1.20314 0.00004 0.00000 0.00017 0.00017 1.20332 A24 1.84819 0.00001 0.00000 0.00012 0.00012 1.84831 A25 2.09706 -0.00002 0.00000 -0.00013 -0.00013 2.09693 A26 2.10415 0.00002 0.00000 0.00018 0.00018 2.10434 A27 2.01585 -0.00000 0.00000 -0.00001 -0.00001 2.01583 A28 1.93080 0.00001 0.00000 -0.00026 -0.00026 1.93054 A29 1.82341 -0.00003 0.00000 -0.00002 -0.00002 1.82339 A30 1.86144 0.00002 0.00000 0.00005 0.00005 1.86149 A31 1.82234 -0.00000 0.00000 0.00007 0.00007 1.82241 A32 1.86001 -0.00000 0.00000 0.00002 0.00002 1.86003 A33 2.16160 0.00000 0.00000 0.00009 0.00009 2.16169 D1 0.00408 0.00000 0.00000 0.00001 0.00001 0.00409 D2 3.13973 0.00000 0.00000 -0.00001 -0.00001 3.13972 D3 -3.13605 0.00000 0.00000 0.00001 0.00001 -3.13604 D4 -0.00040 0.00000 0.00000 -0.00001 -0.00001 -0.00041 D5 0.00134 0.00000 0.00000 -0.00002 -0.00002 0.00132 D6 -3.14138 0.00000 0.00000 -0.00002 -0.00002 -3.14140 D7 3.14147 0.00000 0.00000 -0.00002 -0.00002 3.14145 D8 -0.00125 -0.00000 0.00000 -0.00002 -0.00002 -0.00127 D9 -0.00221 -0.00000 0.00000 0.00002 0.00002 -0.00219 D10 3.13163 -0.00000 0.00000 -0.00001 -0.00001 3.13162 D11 -3.13786 -0.00000 0.00000 0.00003 0.00003 -3.13783 D12 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D13 -0.00512 -0.00000 0.00000 -0.00003 -0.00003 -0.00515 D14 3.11329 -0.00000 0.00000 -0.00002 -0.00002 3.11327 D15 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D16 -0.02058 -0.00000 0.00000 0.00001 0.00001 -0.02057 D17 0.01032 0.00000 0.00000 0.00001 0.00001 0.01033 D18 -3.10983 -0.00000 0.00000 0.00012 0.00012 -3.10972 D19 -3.10785 0.00000 0.00000 0.00001 0.00001 -3.10785 D20 0.05518 0.00000 0.00000 0.00011 0.00011 0.05529 D21 -0.00845 -0.00000 0.00000 0.00001 0.00001 -0.00844 D22 3.13427 -0.00000 0.00000 0.00001 0.00001 3.13428 D23 3.11273 0.00000 0.00000 -0.00009 -0.00009 3.11265 D24 -0.02773 0.00000 0.00000 -0.00009 -0.00009 -0.02782 D25 0.44167 0.00002 0.00000 0.00187 0.00187 0.44353 D26 3.12649 0.00001 0.00000 0.00150 0.00150 3.12799 D27 -0.98461 -0.00001 0.00000 0.00152 0.00152 -0.98309 D28 -2.67843 0.00002 0.00000 0.00197 0.00197 -2.67646 D29 0.00639 0.00001 0.00000 0.00161 0.00161 0.00800 D30 2.17848 -0.00002 0.00000 0.00162 0.00162 2.18010 D31 2.66863 -0.00001 0.00000 -0.00060 -0.00060 2.66803 D32 -0.07324 -0.00000 0.00000 -0.00070 -0.00070 -0.07394 D33 -0.00767 0.00001 0.00000 -0.00022 -0.00022 -0.00789 D34 -2.74954 0.00001 0.00000 -0.00032 -0.00032 -2.74986 D35 -1.71511 -0.00002 0.00000 -0.00049 -0.00049 -1.71560 D36 1.82621 -0.00002 0.00000 -0.00059 -0.00059 1.82562 D37 1.97677 0.00001 0.00000 0.00136 0.00136 1.97813 D38 0.02500 0.00002 0.00000 0.00140 0.00140 0.02640 D39 -2.29039 0.00003 0.00000 0.00127 0.00127 -2.28912 D40 -0.09354 -0.00001 0.00000 0.00101 0.00101 -0.09253 D41 -2.04531 0.00000 0.00000 0.00105 0.00105 -2.04425 D42 1.92248 0.00000 0.00000 0.00093 0.00093 1.92341 D43 -2.06107 -0.00001 0.00000 0.00121 0.00121 -2.05987 D44 2.27035 0.00000 0.00000 0.00125 0.00125 2.27159 D45 -0.04505 0.00000 0.00000 0.00112 0.00112 -0.04393 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004594 0.001800 NO RMS Displacement 0.001241 0.001200 NO Predicted change in Energy=-9.127663D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056958 0.095570 -0.015868 2 6 0 0.022881 0.048618 1.372336 3 6 0 1.215685 -0.076601 2.080516 4 6 0 2.427334 -0.156497 1.408119 5 6 0 2.474716 -0.119238 0.010702 6 6 0 1.272001 0.013074 -0.687948 7 1 0 1.288371 0.050811 -1.771765 8 6 0 3.736120 -0.239943 -0.764815 9 6 0 4.885717 -0.886068 -0.298365 10 1 0 5.583409 -1.324664 -0.997696 11 1 0 4.924958 -1.280892 0.708356 12 1 0 3.604988 -0.205647 -1.838319 13 1 0 3.344141 -0.226799 1.981611 14 1 0 1.202065 -0.104924 3.163793 15 1 0 -0.921106 0.114282 1.899675 16 1 0 -0.862514 0.197974 -0.580134 17 1 0 6.003940 0.371979 0.120092 18 5 0 5.030713 0.940308 -0.390575 19 1 0 4.582228 1.604864 0.486799 20 1 0 5.402709 1.380536 -1.432350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389415 0.000000 3 C 2.401482 1.392832 0.000000 4 C 2.776682 2.413451 1.388018 0.000000 5 C 2.427427 2.809576 2.423037 1.398717 0.000000 6 C 1.390980 2.409633 2.770488 2.399385 1.397191 7 H 2.145124 3.389224 3.855073 3.384062 2.147910 8 C 3.769579 4.294045 3.804626 2.538016 1.485643 9 C 4.935618 5.226093 4.447858 3.080261 2.548818 10 H 5.789880 6.198582 5.487264 4.136831 3.483373 11 H 5.110438 5.122384 4.134228 2.827023 2.799973 12 H 4.000072 4.817099 4.591589 3.453787 2.168838 13 H 3.859976 3.387896 2.136039 1.083683 2.156838 14 H 3.385514 2.150202 1.083732 2.141573 3.400269 15 H 2.150875 1.083287 2.152909 3.395143 3.892860 16 H 1.083657 2.149040 3.387235 3.860298 3.403941 17 H 5.954954 6.119292 5.193445 3.838022 3.564924 18 B 5.058876 5.383433 4.657771 3.349010 2.795851 19 H 4.796739 4.898338 4.086669 2.931687 2.764200 20 H 5.677553 6.211507 5.656381 4.391309 3.592334 6 7 8 9 10 6 C 0.000000 7 H 1.084597 0.000000 8 C 2.478267 2.662698 0.000000 9 C 3.744219 3.998693 1.398794 0.000000 10 H 4.524790 4.575856 2.154838 1.080836 0.000000 11 H 4.119237 4.598826 2.160357 1.082087 1.829232 12 H 2.610368 2.331719 1.082027 2.115348 2.423426 13 H 3.387897 4.288483 2.774288 2.830085 3.885345 14 H 3.854182 4.938768 4.676924 5.115272 6.164571 15 H 3.393487 4.285474 5.377242 6.288980 7.264574 16 H 2.145219 2.463320 4.623128 5.856338 6.636467 17 H 4.813833 5.091057 2.510083 1.734419 2.074825 18 B 3.882797 4.087054 1.791374 1.834442 2.409185 19 H 3.856349 4.285520 2.384481 2.629321 3.433399 20 H 4.414390 4.337182 2.418486 2.586638 2.745849 11 12 13 14 15 11 H 0.000000 12 H 3.063336 0.000000 13 H 2.287198 3.828884 0.000000 14 H 4.612158 5.550253 2.449673 0.000000 15 H 6.127170 5.878816 4.279647 2.480705 0.000000 16 H 6.110817 4.658810 4.943573 4.286166 2.481913 17 H 2.059669 3.150237 3.301260 5.705222 7.154689 18 B 2.480436 2.332781 3.135910 5.327719 6.430530 19 H 2.914470 3.104693 2.668766 4.638445 5.874073 20 H 3.448778 2.431581 4.298414 6.401291 7.259230 16 17 18 19 20 16 H 0.000000 17 H 6.904258 0.000000 18 B 5.942820 1.237316 0.000000 19 H 5.723888 1.917223 1.188511 0.000000 20 H 6.432553 1.946470 1.190578 2.099202 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 2.170524 -1.026779 0.041137 2 6 0 2.630326 0.284077 0.067834 3 6 0 1.712299 1.330492 0.020685 4 6 0 0.351285 1.068718 -0.054884 5 6 0 -0.124159 -0.246210 -0.091306 6 6 0 0.806341 -1.287051 -0.036895 7 1 0 0.457109 -2.313689 -0.057002 8 6 0 -1.564914 -0.588141 -0.211494 9 6 0 -2.524261 0.247436 -0.792949 10 1 0 -3.410154 -0.175640 -1.245061 11 1 0 -2.257094 1.239863 -1.131511 12 1 0 -1.770722 -1.650049 -0.239389 13 1 0 -0.344935 1.899121 -0.063662 14 1 0 2.058890 2.356881 0.050248 15 1 0 3.691806 0.491118 0.130307 16 1 0 2.872609 -1.851212 0.082362 17 1 0 -3.439797 0.910805 0.522325 18 5 0 -2.663015 0.092151 1.029635 19 1 0 -1.955833 0.746932 1.725130 20 1 0 -3.331450 -0.810128 1.425316 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9761453 1.0756421 0.9351204 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 399.2189766803 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= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000467 0.000002 -0.000023 Ang= 0.05 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) = -336.369556617 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 -0.000001283 0.000000447 0.000001625 2 6 -0.000001305 -0.000000141 -0.000002142 3 6 0.000003974 -0.000001330 0.000000382 4 6 0.000000040 -0.000000808 0.000000470 5 6 0.000000340 -0.000003914 -0.000010093 6 6 0.000001531 0.000002436 0.000001364 7 1 -0.000000053 -0.000000086 0.000000052 8 6 0.000019414 -0.000004448 0.000015059 9 6 -0.000023756 0.000013057 -0.000014834 10 1 -0.000001107 0.000003233 -0.000002620 11 1 -0.000005910 0.000002720 0.000000085 12 1 0.000000350 -0.000009629 -0.000000209 13 1 0.000003301 0.000001847 0.000000326 14 1 0.000000049 -0.000000620 0.000000008 15 1 0.000000062 -0.000000643 0.000000121 16 1 -0.000000114 0.000000302 0.000000216 17 1 0.000006746 0.000008478 0.000000795 18 5 -0.000006083 -0.000008638 0.000005445 19 1 0.000001475 -0.000000677 0.000004152 20 1 0.000002329 -0.000001587 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023756 RMS 0.000006043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039461 RMS 0.000005250 Search for a saddle point. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05423 0.00135 0.00364 0.01517 0.01655 Eigenvalues --- 0.01688 0.01727 0.02079 0.02117 0.02274 Eigenvalues --- 0.02379 0.02573 0.02728 0.02788 0.02875 Eigenvalues --- 0.03092 0.04696 0.05718 0.05989 0.06777 Eigenvalues --- 0.08823 0.09255 0.10119 0.10920 0.11533 Eigenvalues --- 0.11954 0.12351 0.12419 0.12805 0.14129 Eigenvalues --- 0.17503 0.18925 0.19429 0.19566 0.20125 Eigenvalues --- 0.22933 0.23305 0.23511 0.28394 0.32589 Eigenvalues --- 0.35184 0.35487 0.35533 0.35728 0.35897 Eigenvalues --- 0.36305 0.36900 0.37144 0.39256 0.40842 Eigenvalues --- 0.41481 0.45571 0.45994 0.50375 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 A30 1 0.54126 0.45773 -0.25636 -0.25186 -0.21977 D44 D34 D41 D39 D31 1 -0.19172 -0.18730 -0.18564 0.17369 0.16611 RFO step: Lambda0=7.778478174D-09 Lambda=-2.70229486D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051022 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62561 -0.00000 0.00000 -0.00001 -0.00001 2.62561 R2 2.62857 0.00000 0.00000 0.00001 0.00001 2.62858 R3 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R4 2.63207 0.00000 0.00000 0.00001 0.00001 2.63208 R5 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R6 2.62297 -0.00000 0.00000 -0.00001 -0.00001 2.62296 R7 2.04796 -0.00000 0.00000 0.00000 0.00000 2.04796 R8 2.64319 -0.00000 0.00000 0.00001 0.00001 2.64320 R9 2.04786 0.00000 0.00000 0.00001 0.00001 2.04787 R10 2.64031 -0.00000 0.00000 -0.00002 -0.00002 2.64029 R11 2.80746 -0.00001 0.00000 0.00000 0.00000 2.80746 R12 2.04959 -0.00000 0.00000 0.00000 0.00000 2.04959 R13 2.64334 -0.00004 0.00000 -0.00010 -0.00010 2.64324 R14 2.04473 -0.00000 0.00000 0.00000 0.00000 2.04474 R15 3.38521 0.00000 0.00000 -0.00031 -0.00031 3.38490 R16 2.04248 -0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 R18 2.33819 0.00000 0.00000 0.00004 0.00004 2.33822 R19 2.24596 0.00000 0.00000 0.00000 0.00000 2.24596 R20 2.24987 0.00000 0.00000 0.00001 0.00001 2.24988 A1 2.09690 -0.00000 0.00000 0.00000 0.00000 2.09690 A2 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A3 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A4 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A5 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A6 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A7 2.10185 -0.00000 0.00000 -0.00001 -0.00001 2.10184 A8 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09418 A9 2.08713 0.00000 0.00000 0.00001 0.00001 2.08713 A10 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A11 2.07817 0.00000 0.00000 0.00003 0.00003 2.07820 A12 2.09646 -0.00000 0.00000 -0.00003 -0.00003 2.09642 A13 2.06342 0.00000 0.00000 0.00001 0.00001 2.06343 A14 2.15091 -0.00001 0.00000 -0.00007 -0.00007 2.15084 A15 2.06866 0.00001 0.00000 0.00006 0.00006 2.06872 A16 2.11290 -0.00000 0.00000 -0.00001 -0.00001 2.11289 A17 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A18 2.08286 0.00000 0.00000 0.00001 0.00001 2.08287 A19 2.16670 -0.00000 0.00000 -0.00016 -0.00016 2.16655 A20 1.99591 0.00000 0.00000 0.00005 0.00005 1.99596 A21 2.03870 -0.00001 0.00000 0.00001 0.00001 2.03871 A22 2.03206 -0.00000 0.00000 -0.00008 -0.00008 2.03199 A23 1.20332 0.00000 0.00000 0.00004 0.00004 1.20336 A24 1.84831 0.00001 0.00000 0.00028 0.00028 1.84859 A25 2.09693 -0.00000 0.00000 0.00004 0.00004 2.09697 A26 2.10434 -0.00001 0.00000 -0.00012 -0.00012 2.10422 A27 2.01583 0.00001 0.00000 0.00008 0.00008 2.01591 A28 1.93054 0.00002 0.00000 0.00009 0.00009 1.93062 A29 1.82339 -0.00000 0.00000 0.00023 0.00023 1.82362 A30 1.86149 -0.00000 0.00000 -0.00001 -0.00001 1.86148 A31 1.82241 -0.00001 0.00000 -0.00005 -0.00005 1.82236 A32 1.86003 -0.00001 0.00000 -0.00026 -0.00026 1.85977 A33 2.16169 0.00000 0.00000 0.00003 0.00003 2.16171 D1 0.00409 0.00000 0.00000 0.00004 0.00004 0.00413 D2 3.13972 0.00000 0.00000 0.00001 0.00001 3.13973 D3 -3.13604 0.00000 0.00000 0.00004 0.00004 -3.13600 D4 -0.00041 0.00000 0.00000 0.00002 0.00002 -0.00039 D5 0.00132 -0.00000 0.00000 -0.00001 -0.00001 0.00131 D6 -3.14140 -0.00000 0.00000 -0.00003 -0.00003 -3.14143 D7 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D8 -0.00127 -0.00000 0.00000 -0.00003 -0.00003 -0.00130 D9 -0.00219 -0.00000 0.00000 -0.00001 -0.00001 -0.00220 D10 3.13162 -0.00000 0.00000 -0.00005 -0.00005 3.13156 D11 -3.13783 0.00000 0.00000 0.00002 0.00002 -3.13781 D12 -0.00402 -0.00000 0.00000 -0.00003 -0.00003 -0.00405 D13 -0.00515 -0.00000 0.00000 -0.00006 -0.00006 -0.00521 D14 3.11327 -0.00000 0.00000 -0.00014 -0.00014 3.11313 D15 -3.13899 -0.00000 0.00000 -0.00001 -0.00001 -3.13900 D16 -0.02057 -0.00000 0.00000 -0.00009 -0.00009 -0.02066 D17 0.01033 0.00000 0.00000 0.00009 0.00009 0.01042 D18 -3.10972 -0.00000 0.00000 0.00007 0.00007 -3.10965 D19 -3.10785 0.00000 0.00000 0.00017 0.00017 -3.10767 D20 0.05529 0.00000 0.00000 0.00015 0.00015 0.05544 D21 -0.00844 -0.00000 0.00000 -0.00006 -0.00006 -0.00850 D22 3.13428 -0.00000 0.00000 -0.00004 -0.00004 3.13424 D23 3.11265 0.00000 0.00000 -0.00003 -0.00003 3.11261 D24 -0.02782 0.00000 0.00000 -0.00001 -0.00001 -0.02784 D25 0.44353 0.00000 0.00000 0.00086 0.00086 0.44439 D26 3.12799 -0.00000 0.00000 0.00041 0.00041 3.12840 D27 -0.98309 0.00000 0.00000 0.00087 0.00087 -0.98222 D28 -2.67646 -0.00000 0.00000 0.00084 0.00084 -2.67562 D29 0.00800 -0.00000 0.00000 0.00038 0.00038 0.00838 D30 2.18010 0.00000 0.00000 0.00084 0.00084 2.18095 D31 2.66803 0.00000 0.00000 -0.00017 -0.00017 2.66786 D32 -0.07394 0.00000 0.00000 -0.00018 -0.00018 -0.07412 D33 -0.00789 0.00000 0.00000 0.00026 0.00026 -0.00763 D34 -2.74986 0.00000 0.00000 0.00025 0.00025 -2.74961 D35 -1.71560 -0.00000 0.00000 -0.00011 -0.00011 -1.71571 D36 1.82562 -0.00000 0.00000 -0.00012 -0.00012 1.82550 D37 1.97813 -0.00000 0.00000 0.00024 0.00024 1.97836 D38 0.02640 -0.00000 0.00000 0.00014 0.00014 0.02654 D39 -2.28912 -0.00000 0.00000 -0.00003 -0.00003 -2.28915 D40 -0.09253 -0.00000 0.00000 0.00040 0.00040 -0.09213 D41 -2.04425 -0.00000 0.00000 0.00030 0.00030 -2.04395 D42 1.92341 -0.00000 0.00000 0.00013 0.00013 1.92354 D43 -2.05987 0.00000 0.00000 0.00056 0.00056 -2.05931 D44 2.27159 0.00000 0.00000 0.00046 0.00046 2.27206 D45 -0.04393 0.00000 0.00000 0.00029 0.00029 -0.04364 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002035 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-9.622155D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056883 0.095172 -0.015876 2 6 0 0.022932 0.048456 1.372335 3 6 0 1.215834 -0.076276 2.080448 4 6 0 2.427445 -0.155933 1.407967 5 6 0 2.474693 -0.118987 0.010533 6 6 0 1.271897 0.012875 -0.688047 7 1 0 1.288165 0.050397 -1.771873 8 6 0 3.736115 -0.239553 -0.764977 9 6 0 4.885421 -0.886145 -0.298611 10 1 0 5.583078 -1.324760 -0.997966 11 1 0 4.924312 -1.281232 0.708021 12 1 0 3.605053 -0.205156 -1.838487 13 1 0 3.344350 -0.225722 1.981371 14 1 0 1.202309 -0.104359 3.163732 15 1 0 -0.921031 0.113953 1.899739 16 1 0 -0.862661 0.197238 -0.580085 17 1 0 6.004069 0.371428 0.120075 18 5 0 5.030803 0.940152 -0.390126 19 1 0 4.582697 1.604407 0.487671 20 1 0 5.402953 1.380787 -1.431680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389411 0.000000 3 C 2.401486 1.392838 0.000000 4 C 2.776679 2.413447 1.388012 0.000000 5 C 2.427419 2.809568 2.423035 1.398720 0.000000 6 C 1.390987 2.409637 2.770498 2.399388 1.397183 7 H 2.145131 3.389228 3.855082 3.384068 2.147908 8 C 3.769607 4.294040 3.804592 2.537971 1.485644 9 C 4.935351 5.225834 4.447660 3.080140 2.548668 10 H 5.789606 6.198328 5.487091 4.136749 3.483248 11 H 5.109831 5.121807 4.133799 2.826760 2.799632 12 H 4.000202 4.817187 4.591626 3.453787 2.168874 13 H 3.859975 3.387908 2.136056 1.083687 2.156826 14 H 3.385516 2.150206 1.083732 2.141572 3.400270 15 H 2.150871 1.083287 2.152913 3.395139 3.892852 16 H 1.083657 2.149036 3.387239 3.860295 3.403933 17 H 5.955150 6.119352 5.193332 3.837840 3.564969 18 B 5.059045 5.383323 4.657344 3.348435 2.795712 19 H 4.797326 4.898476 4.086245 2.931015 2.764314 20 H 5.677831 6.211459 5.655974 4.390757 3.592215 6 7 8 9 10 6 C 0.000000 7 H 1.084598 0.000000 8 C 2.478307 2.662774 0.000000 9 C 3.743989 3.998482 1.398743 0.000000 10 H 4.524555 4.575616 2.154816 1.080836 0.000000 11 H 4.118720 4.598334 2.160239 1.082088 1.829278 12 H 2.610492 2.331890 1.082028 2.115255 2.423339 13 H 3.387888 4.288471 2.774184 2.830084 3.885388 14 H 3.854191 4.938777 4.676880 5.115108 6.164435 15 H 3.393491 4.285478 5.377237 6.288706 7.264298 16 H 2.145224 2.463326 4.623171 5.856056 6.636163 17 H 4.814049 5.091392 2.510026 1.734406 2.074682 18 B 3.883037 4.087570 1.791211 1.834359 2.409213 19 H 3.857030 4.286540 2.384537 2.629208 3.433352 20 H 4.414725 4.337873 2.418335 2.586632 2.746005 11 12 13 14 15 11 H 0.000000 12 H 3.063182 0.000000 13 H 2.287313 3.828799 0.000000 14 H 4.611818 5.550274 2.449704 0.000000 15 H 6.126562 5.878911 4.279664 2.480708 0.000000 16 H 6.110168 4.658966 4.943571 4.286167 2.481908 17 H 2.059816 3.150189 3.300774 5.705009 7.154754 18 B 2.480285 2.332862 3.134866 5.327127 6.430429 19 H 2.914133 3.105047 2.667211 4.637694 5.874215 20 H 3.448733 2.431697 4.297398 6.400694 7.259200 16 17 18 19 20 16 H 0.000000 17 H 6.904531 0.000000 18 B 5.943141 1.237335 0.000000 19 H 5.724697 1.917202 1.188513 0.000000 20 H 6.433033 1.946302 1.190584 2.099223 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 2.170619 -1.026657 0.041218 2 6 0 2.630268 0.284255 0.067586 3 6 0 1.712105 1.330559 0.020431 4 6 0 0.351115 1.068605 -0.054830 5 6 0 -0.124172 -0.246390 -0.091002 6 6 0 0.806449 -1.287111 -0.036549 7 1 0 0.457339 -2.313795 -0.056428 8 6 0 -1.564926 -0.588414 -0.210941 9 6 0 -2.524035 0.246735 -0.793278 10 1 0 -3.409877 -0.176599 -1.245251 11 1 0 -2.256586 1.238844 -1.132551 12 1 0 -1.770768 -1.650331 -0.238271 13 1 0 -0.345243 1.898899 -0.063488 14 1 0 2.058581 2.356993 0.049792 15 1 0 3.691735 0.491434 0.129838 16 1 0 2.872809 -1.850998 0.082493 17 1 0 -3.439973 0.911039 0.521227 18 5 0 -2.662995 0.093039 1.029341 19 1 0 -1.956088 0.748686 1.724303 20 1 0 -3.331488 -0.808851 1.425826 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9762662 1.0757046 0.9351565 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 399.2248542853 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= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000202 0.000009 -0.000018 Ang= 0.02 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) = -336.369556621 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000299 -0.000000184 -0.000000006 2 6 0.000000418 -0.000000431 -0.000000035 3 6 -0.000000215 0.000000252 0.000000058 4 6 -0.000000130 -0.000000761 -0.000000852 5 6 -0.000004236 0.000004879 -0.000001952 6 6 0.000000206 0.000000683 0.000000139 7 1 0.000000123 0.000000314 0.000000087 8 6 -0.000023605 0.000000772 -0.000007171 9 6 0.000030138 -0.000012057 0.000013478 10 1 -0.000001692 -0.000001382 -0.000000012 11 1 0.000005242 -0.000002131 -0.000001252 12 1 -0.000004024 0.000005696 -0.000000474 13 1 -0.000001326 -0.000001328 0.000000537 14 1 0.000000138 -0.000000556 -0.000000025 15 1 0.000000085 -0.000000421 0.000000085 16 1 -0.000000015 -0.000000262 0.000000172 17 1 -0.000006235 -0.000002551 -0.000000446 18 5 0.000008215 0.000007830 -0.000002174 19 1 -0.000002165 0.000000453 -0.000000358 20 1 -0.000000623 0.000001183 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030138 RMS 0.000006014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039346 RMS 0.000004505 Search for a saddle point. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05591 0.00048 0.00350 0.01546 0.01665 Eigenvalues --- 0.01700 0.01727 0.02094 0.02116 0.02274 Eigenvalues --- 0.02380 0.02573 0.02722 0.02787 0.02875 Eigenvalues --- 0.03110 0.04715 0.05731 0.06086 0.06915 Eigenvalues --- 0.08816 0.09347 0.10131 0.10920 0.11532 Eigenvalues --- 0.11954 0.12351 0.12404 0.12805 0.14130 Eigenvalues --- 0.17550 0.18928 0.19436 0.19566 0.20161 Eigenvalues --- 0.22954 0.23447 0.23743 0.28398 0.32614 Eigenvalues --- 0.35184 0.35487 0.35533 0.35728 0.35899 Eigenvalues --- 0.36308 0.36903 0.37144 0.39435 0.40843 Eigenvalues --- 0.41481 0.45571 0.45994 0.50375 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 A30 1 0.53548 0.45154 -0.25903 -0.24787 -0.21642 D44 D41 D34 D31 D39 1 -0.20126 -0.19266 -0.18863 0.17721 0.16088 RFO step: Lambda0=2.716203155D-09 Lambda=-1.65368160D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068146 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62561 -0.00000 0.00000 0.00000 0.00000 2.62561 R2 2.62858 -0.00000 0.00000 -0.00001 -0.00001 2.62858 R3 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R4 2.63208 -0.00000 0.00000 -0.00000 -0.00000 2.63208 R5 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R6 2.62296 0.00000 0.00000 0.00000 0.00000 2.62296 R7 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R8 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R9 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 R10 2.64029 0.00000 0.00000 0.00000 0.00000 2.64030 R11 2.80746 0.00000 0.00000 -0.00001 -0.00001 2.80745 R12 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R13 2.64324 0.00004 0.00000 0.00004 0.00004 2.64328 R14 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R15 3.38490 0.00000 0.00000 0.00002 0.00002 3.38492 R16 2.04248 -0.00000 0.00000 -0.00000 -0.00000 2.04248 R17 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 R18 2.33822 -0.00000 0.00000 0.00002 0.00002 2.33824 R19 2.24596 0.00000 0.00000 -0.00000 -0.00000 2.24596 R20 2.24988 0.00000 0.00000 -0.00001 -0.00001 2.24987 A1 2.09690 -0.00000 0.00000 -0.00000 -0.00000 2.09690 A2 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A3 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A4 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A5 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A6 2.09925 0.00000 0.00000 0.00000 0.00000 2.09926 A7 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A8 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09419 A9 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A10 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A11 2.07820 -0.00000 0.00000 -0.00003 -0.00003 2.07817 A12 2.09642 0.00000 0.00000 0.00003 0.00003 2.09645 A13 2.06343 -0.00000 0.00000 -0.00001 -0.00001 2.06342 A14 2.15084 0.00000 0.00000 0.00002 0.00002 2.15086 A15 2.06872 -0.00000 0.00000 -0.00001 -0.00001 2.06872 A16 2.11289 0.00000 0.00000 0.00001 0.00001 2.11290 A17 2.08742 -0.00000 0.00000 -0.00000 -0.00000 2.08742 A18 2.08287 -0.00000 0.00000 -0.00001 -0.00001 2.08287 A19 2.16655 0.00001 0.00000 0.00009 0.00009 2.16664 A20 1.99596 -0.00000 0.00000 -0.00003 -0.00003 1.99593 A21 2.03871 0.00000 0.00000 -0.00006 -0.00006 2.03864 A22 2.03199 0.00000 0.00000 0.00002 0.00002 2.03200 A23 1.20336 -0.00000 0.00000 -0.00002 -0.00002 1.20334 A24 1.84859 -0.00000 0.00000 -0.00007 -0.00007 1.84853 A25 2.09697 -0.00000 0.00000 -0.00005 -0.00005 2.09692 A26 2.10422 0.00001 0.00000 0.00006 0.00006 2.10427 A27 2.01591 -0.00000 0.00000 -0.00004 -0.00004 2.01587 A28 1.93062 -0.00001 0.00000 -0.00010 -0.00010 1.93052 A29 1.82362 -0.00000 0.00000 -0.00007 -0.00007 1.82355 A30 1.86148 0.00000 0.00000 0.00010 0.00010 1.86157 A31 1.82236 0.00000 0.00000 -0.00005 -0.00005 1.82231 A32 1.85977 0.00000 0.00000 0.00008 0.00008 1.85985 A33 2.16171 0.00000 0.00000 0.00002 0.00002 2.16173 D1 0.00413 -0.00000 0.00000 -0.00002 -0.00002 0.00411 D2 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D3 -3.13600 -0.00000 0.00000 -0.00002 -0.00002 -3.13602 D4 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D5 0.00131 0.00000 0.00000 0.00001 0.00001 0.00131 D6 -3.14143 0.00000 0.00000 0.00002 0.00002 -3.14141 D7 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D8 -0.00130 0.00000 0.00000 0.00002 0.00002 -0.00128 D9 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D10 3.13156 0.00000 0.00000 0.00004 0.00004 3.13160 D11 -3.13781 -0.00000 0.00000 -0.00002 -0.00002 -3.13783 D12 -0.00405 0.00000 0.00000 0.00001 0.00001 -0.00403 D13 -0.00521 0.00000 0.00000 0.00003 0.00003 -0.00518 D14 3.11313 0.00000 0.00000 0.00007 0.00007 3.11320 D15 -3.13900 0.00000 0.00000 -0.00000 -0.00000 -3.13900 D16 -0.02066 0.00000 0.00000 0.00004 0.00004 -0.02063 D17 0.01042 -0.00000 0.00000 -0.00005 -0.00005 0.01038 D18 -3.10965 -0.00000 0.00000 -0.00012 -0.00012 -3.10977 D19 -3.10767 -0.00000 0.00000 -0.00009 -0.00009 -3.10776 D20 0.05544 -0.00000 0.00000 -0.00016 -0.00016 0.05528 D21 -0.00850 0.00000 0.00000 0.00003 0.00003 -0.00847 D22 3.13424 0.00000 0.00000 0.00002 0.00002 3.13426 D23 3.11261 0.00000 0.00000 0.00009 0.00009 3.11271 D24 -0.02784 0.00000 0.00000 0.00008 0.00008 -0.02775 D25 0.44439 -0.00000 0.00000 -0.00114 -0.00114 0.44326 D26 3.12840 0.00000 0.00000 -0.00094 -0.00094 3.12746 D27 -0.98222 -0.00000 0.00000 -0.00111 -0.00111 -0.98334 D28 -2.67562 -0.00000 0.00000 -0.00121 -0.00121 -2.67683 D29 0.00838 0.00000 0.00000 -0.00101 -0.00101 0.00737 D30 2.18095 -0.00000 0.00000 -0.00118 -0.00118 2.17976 D31 2.66786 -0.00000 0.00000 0.00013 0.00013 2.66800 D32 -0.07412 0.00000 0.00000 0.00022 0.00022 -0.07390 D33 -0.00763 -0.00000 0.00000 -0.00006 -0.00006 -0.00769 D34 -2.74961 -0.00000 0.00000 0.00003 0.00003 -2.74958 D35 -1.71571 -0.00000 0.00000 0.00003 0.00003 -1.71568 D36 1.82550 0.00000 0.00000 0.00012 0.00012 1.82561 D37 1.97836 0.00000 0.00000 -0.00016 -0.00016 1.97820 D38 0.02654 0.00000 0.00000 -0.00002 -0.00002 0.02652 D39 -2.28915 0.00000 0.00000 -0.00006 -0.00006 -2.28922 D40 -0.09213 -0.00000 0.00000 -0.00027 -0.00027 -0.09240 D41 -2.04395 -0.00000 0.00000 -0.00013 -0.00013 -2.04408 D42 1.92354 -0.00000 0.00000 -0.00017 -0.00017 1.92337 D43 -2.05931 -0.00000 0.00000 -0.00030 -0.00030 -2.05961 D44 2.27206 -0.00000 0.00000 -0.00017 -0.00017 2.27189 D45 -0.04364 -0.00000 0.00000 -0.00021 -0.00021 -0.04384 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002587 0.001800 NO RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-6.910288D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057004 0.095746 -0.015859 2 6 0 0.022944 0.048643 1.372337 3 6 0 1.215752 -0.076765 2.080487 4 6 0 2.427375 -0.156706 1.408060 5 6 0 2.474735 -0.119334 0.010640 6 6 0 1.272029 0.013188 -0.687973 7 1 0 1.288383 0.051032 -1.771786 8 6 0 3.736160 -0.240024 -0.764835 9 6 0 4.885753 -0.885952 -0.298194 10 1 0 5.583511 -1.324644 -0.997399 11 1 0 4.924875 -1.280601 0.708599 12 1 0 3.605042 -0.206166 -1.838355 13 1 0 3.344195 -0.227091 1.981528 14 1 0 1.202146 -0.105189 3.163761 15 1 0 -0.921027 0.114343 1.899700 16 1 0 -0.862465 0.198319 -0.580098 17 1 0 6.003790 0.372161 0.120022 18 5 0 5.030464 0.940344 -0.390692 19 1 0 4.582052 1.604955 0.486679 20 1 0 5.402596 1.380481 -1.432459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389412 0.000000 3 C 2.401483 1.392836 0.000000 4 C 2.776677 2.413448 1.388013 0.000000 5 C 2.427423 2.809575 2.423039 1.398721 0.000000 6 C 1.390984 2.409636 2.770493 2.399383 1.397185 7 H 2.145128 3.389226 3.855077 3.384062 2.147906 8 C 3.769601 4.294043 3.804598 2.537978 1.485638 9 C 4.935611 5.225998 4.447676 3.080053 2.548743 10 H 5.789923 6.198506 5.487068 4.136606 3.483304 11 H 5.110317 5.122144 4.133872 2.826640 2.799799 12 H 4.000152 4.817146 4.591599 3.453774 2.168852 13 H 3.859974 3.387897 2.136038 1.083687 2.156843 14 H 3.385515 2.150205 1.083732 2.141572 3.400273 15 H 2.150874 1.083287 2.152912 3.395140 3.892859 16 H 1.083657 2.149036 3.387237 3.860293 3.403936 17 H 5.954756 6.119107 5.193291 3.837901 3.564794 18 B 5.058572 5.383183 4.657603 3.348895 2.795664 19 H 4.796490 4.898159 4.086611 2.931728 2.764159 20 H 5.677381 6.211387 5.656326 4.391290 3.592263 6 7 8 9 10 6 C 0.000000 7 H 1.084597 0.000000 8 C 2.478299 2.662757 0.000000 9 C 3.744247 3.998810 1.398764 0.000000 10 H 4.524867 4.576055 2.154807 1.080836 0.000000 11 H 4.119173 4.598873 2.160290 1.082086 1.829255 12 H 2.610450 2.331843 1.082027 2.115284 2.423332 13 H 3.387896 4.288482 2.774223 2.829776 3.884993 14 H 3.854186 4.938772 4.676887 5.115045 6.164308 15 H 3.393490 4.285477 5.377240 6.288881 7.264495 16 H 2.145222 2.463324 4.623162 5.856375 6.636579 17 H 4.813656 5.090886 2.509958 1.734289 2.074708 18 B 3.882503 4.086743 1.791222 1.834353 2.409175 19 H 3.856136 4.285277 2.384485 2.629235 3.433360 20 H 4.414220 4.336972 2.418423 2.586581 2.745853 11 12 13 14 15 11 H 0.000000 12 H 3.063224 0.000000 13 H 2.286653 3.828836 0.000000 14 H 4.611738 5.550250 2.449675 0.000000 15 H 6.126921 5.878868 4.279648 2.480707 0.000000 16 H 6.110749 4.658910 4.943571 4.286166 2.481911 17 H 2.059636 3.150189 3.301175 5.705085 7.154496 18 B 2.480359 2.332818 3.135895 5.327597 6.430274 19 H 2.914311 3.104914 2.668944 4.638441 5.873878 20 H 3.448725 2.431749 4.298443 6.401268 7.259105 16 17 18 19 20 16 H 0.000000 17 H 6.904046 0.000000 18 B 5.942482 1.237345 0.000000 19 H 5.723584 1.917174 1.188512 0.000000 20 H 6.432342 1.946365 1.190580 2.099230 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 2.170498 -1.026773 0.041131 2 6 0 2.630280 0.284085 0.067900 3 6 0 1.712239 1.330493 0.020748 4 6 0 0.351239 1.068700 -0.054904 5 6 0 -0.124186 -0.246236 -0.091440 6 6 0 0.806320 -1.287064 -0.037004 7 1 0 0.457104 -2.313705 -0.057179 8 6 0 -1.564948 -0.588100 -0.211659 9 6 0 -2.524232 0.247747 -0.792756 10 1 0 -3.410155 -0.175103 -1.245023 11 1 0 -2.256928 1.240253 -1.130973 12 1 0 -1.770782 -1.649986 -0.240175 13 1 0 -0.345001 1.899092 -0.063618 14 1 0 2.058815 2.356886 0.050387 15 1 0 3.691755 0.491139 0.130439 16 1 0 2.872591 -1.851198 0.082377 17 1 0 -3.439655 0.910599 0.522685 18 5 0 -2.662793 0.091790 1.029695 19 1 0 -1.955677 0.746466 1.725358 20 1 0 -3.331356 -0.810501 1.425141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9761602 1.0757003 0.9351614 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 399.2240893707 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= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000276 -0.000014 0.000018 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.369556618 A.U. after 7 cycles NFock= 7 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 -0.000000224 -0.000000207 -0.000000053 2 6 0.000000418 -0.000000370 0.000000060 3 6 -0.000000175 -0.000000206 0.000000069 4 6 0.000000468 0.000001504 -0.000000601 5 6 -0.000003369 0.000002141 -0.000002098 6 6 -0.000000043 -0.000001876 0.000000159 7 1 0.000000070 0.000000378 0.000000054 8 6 -0.000013066 0.000002941 -0.000003354 9 6 0.000015600 -0.000008107 0.000006009 10 1 -0.000001033 -0.000000908 -0.000000224 11 1 0.000003010 -0.000000541 -0.000000590 12 1 -0.000001519 0.000003043 -0.000000795 13 1 -0.000000591 -0.000000378 0.000000165 14 1 0.000000087 -0.000000611 -0.000000014 15 1 0.000000028 -0.000000494 0.000000099 16 1 -0.000000051 -0.000000056 0.000000141 17 1 -0.000002139 -0.000001249 -0.000001388 18 5 0.000002878 0.000003730 0.000001069 19 1 -0.000000079 0.000000308 0.000001190 20 1 -0.000000269 0.000000958 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015600 RMS 0.000003220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020996 RMS 0.000002415 Search for a saddle point. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05559 0.00198 0.00385 0.01560 0.01671 Eigenvalues --- 0.01722 0.01758 0.02091 0.02112 0.02273 Eigenvalues --- 0.02381 0.02572 0.02719 0.02787 0.02874 Eigenvalues --- 0.03115 0.04719 0.05844 0.06137 0.06961 Eigenvalues --- 0.08815 0.09411 0.10150 0.10921 0.11532 Eigenvalues --- 0.11955 0.12348 0.12381 0.12805 0.14122 Eigenvalues --- 0.17553 0.18940 0.19440 0.19566 0.20205 Eigenvalues --- 0.22959 0.23454 0.23839 0.28400 0.32643 Eigenvalues --- 0.35183 0.35487 0.35534 0.35729 0.35902 Eigenvalues --- 0.36311 0.36906 0.37144 0.39541 0.40843 Eigenvalues --- 0.41483 0.45571 0.45994 0.50375 Eigenvectors required to have negative eigenvalues: A28 R15 R13 A29 A30 1 0.53634 0.45674 -0.25744 -0.24727 -0.22212 D44 D34 D41 D31 D39 1 -0.20232 -0.19543 -0.18909 0.17138 0.16881 RFO step: Lambda0=9.117296709D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031800 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62561 -0.00000 0.00000 -0.00000 -0.00000 2.62561 R2 2.62858 -0.00000 0.00000 0.00000 0.00000 2.62858 R3 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R4 2.63208 -0.00000 0.00000 0.00000 0.00000 2.63208 R5 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R6 2.62296 0.00000 0.00000 -0.00000 -0.00000 2.62296 R7 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R8 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R9 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R10 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R11 2.80745 0.00000 0.00000 0.00000 0.00000 2.80745 R12 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R13 2.64328 0.00002 0.00000 0.00004 0.00004 2.64332 R14 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R15 3.38492 0.00000 0.00000 0.00014 0.00014 3.38506 R16 2.04248 -0.00000 0.00000 -0.00000 -0.00000 2.04248 R17 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 R18 2.33824 -0.00000 0.00000 -0.00004 -0.00004 2.33820 R19 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 R20 2.24987 0.00000 0.00000 0.00000 0.00000 2.24987 A1 2.09690 -0.00000 0.00000 -0.00000 -0.00000 2.09690 A2 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A3 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A4 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A5 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A6 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A7 2.10184 0.00000 0.00000 -0.00000 -0.00000 2.10184 A8 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A9 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A10 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A11 2.07817 -0.00000 0.00000 0.00001 0.00001 2.07818 A12 2.09645 0.00000 0.00000 -0.00001 -0.00001 2.09644 A13 2.06342 -0.00000 0.00000 0.00001 0.00001 2.06342 A14 2.15086 0.00000 0.00000 0.00001 0.00001 2.15086 A15 2.06872 -0.00000 0.00000 -0.00001 -0.00001 2.06871 A16 2.11290 0.00000 0.00000 -0.00000 -0.00000 2.11290 A17 2.08742 -0.00000 0.00000 0.00000 0.00000 2.08742 A18 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A19 2.16664 0.00000 0.00000 0.00004 0.00004 2.16668 A20 1.99593 -0.00000 0.00000 -0.00003 -0.00003 1.99591 A21 2.03864 0.00000 0.00000 0.00002 0.00002 2.03867 A22 2.03200 -0.00000 0.00000 0.00000 0.00000 2.03200 A23 1.20334 -0.00000 0.00000 -0.00001 -0.00001 1.20333 A24 1.84853 0.00000 0.00000 -0.00003 -0.00003 1.84849 A25 2.09692 -0.00000 0.00000 -0.00002 -0.00002 2.09690 A26 2.10427 0.00000 0.00000 0.00003 0.00003 2.10430 A27 2.01587 -0.00000 0.00000 0.00001 0.00001 2.01588 A28 1.93052 -0.00000 0.00000 0.00006 0.00006 1.93059 A29 1.82355 0.00000 0.00000 -0.00003 -0.00003 1.82351 A30 1.86157 0.00000 0.00000 -0.00008 -0.00008 1.86149 A31 1.82231 0.00000 0.00000 0.00006 0.00006 1.82237 A32 1.85985 0.00000 0.00000 0.00001 0.00001 1.85986 A33 2.16173 -0.00000 0.00000 -0.00001 -0.00001 2.16172 D1 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D2 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D3 -3.13602 -0.00000 0.00000 0.00000 0.00000 -3.13602 D4 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D5 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D6 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D7 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D8 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D9 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00219 D10 3.13160 0.00000 0.00000 -0.00001 -0.00001 3.13159 D11 -3.13783 -0.00000 0.00000 0.00001 0.00001 -3.13782 D12 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D13 -0.00518 0.00000 0.00000 -0.00001 -0.00001 -0.00518 D14 3.11320 0.00000 0.00000 -0.00001 -0.00001 3.11319 D15 -3.13900 -0.00000 0.00000 0.00000 0.00000 -3.13900 D16 -0.02063 0.00000 0.00000 -0.00000 -0.00000 -0.02063 D17 0.01038 -0.00000 0.00000 0.00001 0.00001 0.01038 D18 -3.10977 0.00000 0.00000 0.00005 0.00005 -3.10972 D19 -3.10776 -0.00000 0.00000 0.00001 0.00001 -3.10775 D20 0.05528 0.00000 0.00000 0.00005 0.00005 0.05534 D21 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D22 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D23 3.11271 -0.00000 0.00000 -0.00004 -0.00004 3.11266 D24 -0.02775 -0.00000 0.00000 -0.00004 -0.00004 -0.02780 D25 0.44326 0.00000 0.00000 0.00049 0.00049 0.44375 D26 3.12746 0.00000 0.00000 0.00053 0.00053 3.12799 D27 -0.98334 0.00000 0.00000 0.00048 0.00048 -0.98286 D28 -2.67683 0.00000 0.00000 0.00054 0.00054 -2.67629 D29 0.00737 0.00000 0.00000 0.00057 0.00057 0.00795 D30 2.17976 0.00000 0.00000 0.00052 0.00052 2.18028 D31 2.66800 -0.00000 0.00000 -0.00004 -0.00004 2.66796 D32 -0.07390 -0.00000 0.00000 -0.00007 -0.00007 -0.07397 D33 -0.00769 -0.00000 0.00000 -0.00007 -0.00007 -0.00776 D34 -2.74958 -0.00000 0.00000 -0.00011 -0.00011 -2.74968 D35 -1.71568 -0.00000 0.00000 -0.00002 -0.00002 -1.71570 D36 1.82561 -0.00000 0.00000 -0.00006 -0.00006 1.82555 D37 1.97820 0.00000 0.00000 0.00015 0.00015 1.97835 D38 0.02652 0.00000 0.00000 0.00006 0.00006 0.02658 D39 -2.28922 0.00000 0.00000 0.00015 0.00015 -2.28907 D40 -0.09240 -0.00000 0.00000 0.00011 0.00011 -0.09228 D41 -2.04408 -0.00000 0.00000 0.00003 0.00003 -2.04405 D42 1.92337 -0.00000 0.00000 0.00011 0.00011 1.92348 D43 -2.05961 -0.00000 0.00000 0.00010 0.00010 -2.05951 D44 2.27189 0.00000 0.00000 0.00002 0.00002 2.27191 D45 -0.04384 -0.00000 0.00000 0.00010 0.00010 -0.04374 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001118 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-3.075746D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,6) 1.391 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3928 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.388 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3987 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0837 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4856 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3988 -DE/DX = 0.0 ! ! R14 R(8,12) 1.082 -DE/DX = 0.0 ! ! R15 R(8,18) 1.7912 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0808 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0821 -DE/DX = 0.0 ! ! R18 R(17,18) 1.2373 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1885 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1906 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1437 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1744 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.6818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.343 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.3776 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2785 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4267 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.988 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.5839 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7985 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.0703 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.1178 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.2251 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.235 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.5288 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.0603 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6002 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.3394 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.1391 -DE/DX = 0.0 ! ! A20 A(5,8,12) 114.3586 -DE/DX = 0.0 ! ! A21 A(5,8,18) 116.8057 -DE/DX = 0.0 ! ! A22 A(9,8,12) 116.4251 -DE/DX = 0.0 ! ! A23 A(9,8,18) 68.9463 -DE/DX = 0.0 ! ! A24 A(12,8,18) 105.9128 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.1448 -DE/DX = 0.0 ! ! A26 A(8,9,11) 120.5658 -DE/DX = 0.0 ! ! A27 A(10,9,11) 115.5011 -DE/DX = 0.0 ! ! A28 A(8,18,17) 110.6107 -DE/DX = 0.0 ! ! A29 A(8,18,19) 104.4815 -DE/DX = 0.0 ! ! A30 A(8,18,20) 106.6603 -DE/DX = 0.0 ! ! A31 A(17,18,19) 104.4106 -DE/DX = 0.0 ! ! A32 A(17,18,20) 106.5616 -DE/DX = 0.0 ! ! A33 A(19,18,20) 123.8582 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2353 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.8935 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.6807 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.0226 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0753 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9898 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.9917 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) -0.0733 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1258 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.4274 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.7843 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.2311 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2966 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 178.3733 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.8516 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -1.1817 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.5945 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.1766 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -178.0615 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 3.1674 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.4852 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.5797 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.3449 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -1.5902 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 25.3967 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 179.1901 -DE/DX = 0.0 ! ! D27 D(4,5,8,18) -56.3411 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -153.3709 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) 0.4225 -DE/DX = 0.0 ! ! D30 D(6,5,8,18) 124.8913 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 152.8649 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) -4.2339 -DE/DX = 0.0 ! ! D33 D(12,8,9,10) -0.4405 -DE/DX = 0.0 ! ! D34 D(12,8,9,11) -157.5392 -DE/DX = 0.0 ! ! D35 D(18,8,9,10) -98.3013 -DE/DX = 0.0 ! ! D36 D(18,8,9,11) 104.5999 -DE/DX = 0.0 ! ! D37 D(5,8,18,17) 113.3427 -DE/DX = 0.0 ! ! D38 D(5,8,18,19) 1.5193 -DE/DX = 0.0 ! ! D39 D(5,8,18,20) -131.1625 -DE/DX = 0.0 ! ! D40 D(9,8,18,17) -5.2939 -DE/DX = 0.0 ! ! D41 D(9,8,18,19) -117.1173 -DE/DX = 0.0 ! ! D42 D(9,8,18,20) 110.2009 -DE/DX = 0.0 ! ! D43 D(12,8,18,17) -118.007 -DE/DX = 0.0 ! ! D44 D(12,8,18,19) 130.1697 -DE/DX = 0.0 ! ! D45 D(12,8,18,20) -2.5121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057004 0.095746 -0.015859 2 6 0 0.022944 0.048643 1.372337 3 6 0 1.215752 -0.076765 2.080487 4 6 0 2.427375 -0.156706 1.408060 5 6 0 2.474735 -0.119334 0.010640 6 6 0 1.272029 0.013188 -0.687973 7 1 0 1.288383 0.051032 -1.771786 8 6 0 3.736160 -0.240024 -0.764835 9 6 0 4.885753 -0.885952 -0.298194 10 1 0 5.583511 -1.324644 -0.997399 11 1 0 4.924875 -1.280601 0.708599 12 1 0 3.605042 -0.206166 -1.838355 13 1 0 3.344195 -0.227091 1.981528 14 1 0 1.202146 -0.105189 3.163761 15 1 0 -0.921027 0.114343 1.899700 16 1 0 -0.862465 0.198319 -0.580098 17 1 0 6.003790 0.372161 0.120022 18 5 0 5.030464 0.940344 -0.390692 19 1 0 4.582052 1.604955 0.486679 20 1 0 5.402596 1.380481 -1.432459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389412 0.000000 3 C 2.401483 1.392836 0.000000 4 C 2.776677 2.413448 1.388013 0.000000 5 C 2.427423 2.809575 2.423039 1.398721 0.000000 6 C 1.390984 2.409636 2.770493 2.399383 1.397185 7 H 2.145128 3.389226 3.855077 3.384062 2.147906 8 C 3.769601 4.294043 3.804598 2.537978 1.485638 9 C 4.935611 5.225998 4.447676 3.080053 2.548743 10 H 5.789923 6.198506 5.487068 4.136606 3.483304 11 H 5.110317 5.122144 4.133872 2.826640 2.799799 12 H 4.000152 4.817146 4.591599 3.453774 2.168852 13 H 3.859974 3.387897 2.136038 1.083687 2.156843 14 H 3.385515 2.150205 1.083732 2.141572 3.400273 15 H 2.150874 1.083287 2.152912 3.395140 3.892859 16 H 1.083657 2.149036 3.387237 3.860293 3.403936 17 H 5.954756 6.119107 5.193291 3.837901 3.564794 18 B 5.058572 5.383183 4.657603 3.348895 2.795664 19 H 4.796490 4.898159 4.086611 2.931728 2.764159 20 H 5.677381 6.211387 5.656326 4.391290 3.592263 6 7 8 9 10 6 C 0.000000 7 H 1.084597 0.000000 8 C 2.478299 2.662757 0.000000 9 C 3.744247 3.998810 1.398764 0.000000 10 H 4.524867 4.576055 2.154807 1.080836 0.000000 11 H 4.119173 4.598873 2.160290 1.082086 1.829255 12 H 2.610450 2.331843 1.082027 2.115284 2.423332 13 H 3.387896 4.288482 2.774223 2.829776 3.884993 14 H 3.854186 4.938772 4.676887 5.115045 6.164308 15 H 3.393490 4.285477 5.377240 6.288881 7.264495 16 H 2.145222 2.463324 4.623162 5.856375 6.636579 17 H 4.813656 5.090886 2.509958 1.734289 2.074708 18 B 3.882503 4.086743 1.791222 1.834353 2.409175 19 H 3.856136 4.285277 2.384485 2.629235 3.433360 20 H 4.414220 4.336972 2.418423 2.586581 2.745853 11 12 13 14 15 11 H 0.000000 12 H 3.063224 0.000000 13 H 2.286653 3.828836 0.000000 14 H 4.611738 5.550250 2.449675 0.000000 15 H 6.126921 5.878868 4.279648 2.480707 0.000000 16 H 6.110749 4.658910 4.943571 4.286166 2.481911 17 H 2.059636 3.150189 3.301175 5.705085 7.154496 18 B 2.480359 2.332818 3.135895 5.327597 6.430274 19 H 2.914311 3.104914 2.668944 4.638441 5.873878 20 H 3.448725 2.431749 4.298443 6.401268 7.259105 16 17 18 19 20 16 H 0.000000 17 H 6.904046 0.000000 18 B 5.942482 1.237345 0.000000 19 H 5.723584 1.917174 1.188512 0.000000 20 H 6.432342 1.946365 1.190580 2.099230 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 2.170498 -1.026773 0.041131 2 6 0 2.630280 0.284085 0.067900 3 6 0 1.712239 1.330493 0.020748 4 6 0 0.351239 1.068700 -0.054904 5 6 0 -0.124186 -0.246236 -0.091440 6 6 0 0.806320 -1.287064 -0.037004 7 1 0 0.457104 -2.313705 -0.057179 8 6 0 -1.564948 -0.588100 -0.211659 9 6 0 -2.524232 0.247747 -0.792756 10 1 0 -3.410155 -0.175103 -1.245023 11 1 0 -2.256928 1.240253 -1.130973 12 1 0 -1.770782 -1.649986 -0.240175 13 1 0 -0.345001 1.899092 -0.063618 14 1 0 2.058815 2.356886 0.050387 15 1 0 3.691755 0.491139 0.130439 16 1 0 2.872591 -1.851198 0.082377 17 1 0 -3.439655 0.910599 0.522685 18 5 0 -2.662793 0.091790 1.029695 19 1 0 -1.955677 0.746466 1.725358 20 1 0 -3.331356 -0.810501 1.425141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9761602 1.0757003 0.9351614 ********************************************************************** 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 -- -10.23165 -10.20197 -10.19334 -10.17883 -10.17835 Alpha occ. eigenvalues -- -10.17776 -10.17765 -10.17601 -6.70450 -0.87340 Alpha occ. eigenvalues -- -0.83161 -0.75618 -0.75218 -0.64721 -0.61499 Alpha occ. eigenvalues -- -0.58534 -0.53489 -0.52040 -0.49808 -0.47028 Alpha occ. eigenvalues -- -0.45671 -0.43730 -0.42814 -0.39848 -0.38382 Alpha occ. eigenvalues -- -0.35878 -0.35179 -0.34123 -0.32375 -0.31622 Alpha occ. eigenvalues -- -0.26194 -0.24141 Alpha virt. eigenvalues -- -0.04308 -0.01839 -0.00542 0.00335 0.01018 Alpha virt. eigenvalues -- 0.01609 0.02933 0.03261 0.03830 0.04793 Alpha virt. eigenvalues -- 0.05810 0.05886 0.06242 0.06435 0.07557 Alpha virt. eigenvalues -- 0.08755 0.09424 0.09766 0.09981 0.10887 Alpha virt. eigenvalues -- 0.11373 0.12336 0.13188 0.13533 0.14105 Alpha virt. eigenvalues -- 0.14656 0.15014 0.15443 0.15993 0.16766 Alpha virt. eigenvalues -- 0.17257 0.17882 0.18414 0.18756 0.19965 Alpha virt. eigenvalues -- 0.20158 0.20463 0.21013 0.21369 0.21665 Alpha virt. eigenvalues -- 0.22258 0.23106 0.23657 0.23984 0.24482 Alpha virt. eigenvalues -- 0.25229 0.25728 0.26034 0.27042 0.27298 Alpha virt. eigenvalues -- 0.28298 0.29259 0.31248 0.31959 0.32077 Alpha virt. eigenvalues -- 0.33428 0.34340 0.35579 0.36907 0.38728 Alpha virt. eigenvalues -- 0.39673 0.40816 0.43085 0.46897 0.48570 Alpha virt. eigenvalues -- 0.49507 0.50404 0.51336 0.51761 0.52055 Alpha virt. eigenvalues -- 0.52528 0.53204 0.53560 0.54609 0.55515 Alpha virt. eigenvalues -- 0.55668 0.56941 0.58569 0.60269 0.60654 Alpha virt. eigenvalues -- 0.61170 0.62657 0.63253 0.63956 0.64128 Alpha virt. eigenvalues -- 0.65030 0.65711 0.66109 0.66949 0.67618 Alpha virt. eigenvalues -- 0.68904 0.69720 0.70851 0.71658 0.72432 Alpha virt. eigenvalues -- 0.73971 0.74152 0.76708 0.76921 0.77829 Alpha virt. eigenvalues -- 0.78172 0.79925 0.80488 0.80926 0.81910 Alpha virt. eigenvalues -- 0.82105 0.83170 0.83967 0.84703 0.86861 Alpha virt. eigenvalues -- 0.89099 0.90910 0.92700 0.94430 0.96911 Alpha virt. eigenvalues -- 0.99156 0.99748 1.05199 1.05763 1.07450 Alpha virt. eigenvalues -- 1.09940 1.11664 1.13930 1.15702 1.17056 Alpha virt. eigenvalues -- 1.19835 1.21988 1.22135 1.24370 1.26206 Alpha virt. eigenvalues -- 1.28327 1.29864 1.32288 1.33094 1.33480 Alpha virt. eigenvalues -- 1.35797 1.36243 1.40205 1.41741 1.42524 Alpha virt. eigenvalues -- 1.46135 1.48890 1.49579 1.50355 1.52800 Alpha virt. eigenvalues -- 1.56178 1.57613 1.59756 1.62303 1.63911 Alpha virt. eigenvalues -- 1.65335 1.67633 1.71932 1.74352 1.77156 Alpha virt. eigenvalues -- 1.78040 1.81607 1.83763 1.85362 1.90133 Alpha virt. eigenvalues -- 1.91710 1.93160 1.95314 2.00080 2.01258 Alpha virt. eigenvalues -- 2.04123 2.07883 2.09095 2.11792 2.14405 Alpha virt. eigenvalues -- 2.16581 2.20907 2.22013 2.23511 2.26420 Alpha virt. eigenvalues -- 2.30562 2.32985 2.33725 2.34553 2.36626 Alpha virt. eigenvalues -- 2.40222 2.44091 2.49731 2.57106 2.58461 Alpha virt. eigenvalues -- 2.62996 2.64984 2.66083 2.66678 2.67800 Alpha virt. eigenvalues -- 2.70808 2.72883 2.73439 2.75292 2.76281 Alpha virt. eigenvalues -- 2.77570 2.79914 2.84167 2.84279 2.86644 Alpha virt. eigenvalues -- 2.87803 2.90985 2.94294 2.97546 2.99971 Alpha virt. eigenvalues -- 3.02850 3.07090 3.08562 3.09330 3.13323 Alpha virt. eigenvalues -- 3.14568 3.16865 3.18179 3.20844 3.21283 Alpha virt. eigenvalues -- 3.25275 3.26612 3.28947 3.29874 3.30647 Alpha virt. eigenvalues -- 3.31390 3.32163 3.33767 3.34810 3.38231 Alpha virt. eigenvalues -- 3.39817 3.42894 3.44988 3.45654 3.48506 Alpha virt. eigenvalues -- 3.50464 3.53972 3.55594 3.58083 3.59337 Alpha virt. eigenvalues -- 3.59396 3.60744 3.62988 3.64217 3.65194 Alpha virt. eigenvalues -- 3.66762 3.68191 3.72444 3.74450 3.75397 Alpha virt. eigenvalues -- 3.76778 3.77845 3.79176 3.84618 3.87785 Alpha virt. eigenvalues -- 3.90210 3.92860 3.93843 3.94709 3.97230 Alpha virt. eigenvalues -- 4.04962 4.06882 4.12568 4.13246 4.19475 Alpha virt. eigenvalues -- 4.26958 4.54122 4.58108 4.65336 4.79808 Alpha virt. eigenvalues -- 4.82788 5.01422 5.30141 14.84645 23.66880 Alpha virt. eigenvalues -- 23.95681 23.98415 24.00927 24.07520 24.11279 Alpha virt. eigenvalues -- 24.13989 24.16776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.554936 0.282913 0.294610 -0.386417 0.159460 -0.058252 2 C 0.282913 5.219833 0.234727 0.389731 -0.441275 0.117733 3 C 0.294610 0.234727 5.694343 -0.034546 0.262046 -0.438327 4 C -0.386417 0.389731 -0.034546 7.828327 0.565288 -1.356844 5 C 0.159460 -0.441275 0.262046 0.565288 7.070919 -1.152690 6 C -0.058252 0.117733 -0.438327 -1.356844 -1.152690 7.547698 7 H -0.039587 0.028568 -0.006741 -0.002778 -0.107676 0.458098 8 C 0.034910 -0.105478 -0.176966 -1.514027 -1.377374 1.541879 9 C -0.089084 0.035356 0.008207 0.506830 0.391022 -0.386628 10 H -0.000616 0.000196 0.001897 0.011490 0.005411 -0.003569 11 H 0.002467 0.001437 0.014982 0.050807 -0.037768 -0.015061 12 H 0.012249 0.003115 -0.007452 0.019909 -0.103165 0.007742 13 H -0.006031 0.020485 -0.055748 0.391829 -0.063019 0.031843 14 H 0.025372 -0.074636 0.418208 -0.060791 0.036122 -0.008416 15 H -0.075918 0.432555 -0.076381 0.029758 -0.005160 0.030391 16 H 0.423253 -0.064410 0.026614 -0.011542 0.016398 -0.057532 17 H -0.002871 0.000670 -0.010303 -0.020175 0.007221 0.004448 18 B 0.006869 0.008010 -0.017171 0.072270 -0.117160 0.013096 19 H 0.001979 0.003188 -0.005362 0.120535 -0.048163 -0.052568 20 H -0.003327 0.000599 0.005809 0.014720 0.004403 -0.002744 7 8 9 10 11 12 1 C -0.039587 0.034910 -0.089084 -0.000616 0.002467 0.012249 2 C 0.028568 -0.105478 0.035356 0.000196 0.001437 0.003115 3 C -0.006741 -0.176966 0.008207 0.001897 0.014982 -0.007452 4 C -0.002778 -1.514027 0.506830 0.011490 0.050807 0.019909 5 C -0.107676 -1.377374 0.391022 0.005411 -0.037768 -0.103165 6 C 0.458098 1.541879 -0.386628 -0.003569 -0.015061 0.007742 7 H 0.592618 -0.007434 0.003426 -0.000070 0.000064 0.007813 8 C -0.007434 7.927176 -0.734008 -0.018594 -0.050264 0.426590 9 C 0.003426 -0.734008 5.975111 0.393642 0.395357 -0.036304 10 H -0.000070 -0.018594 0.393642 0.528078 -0.027717 -0.008792 11 H 0.000064 -0.050264 0.395357 -0.027717 0.535532 0.005656 12 H 0.007813 0.426590 -0.036304 -0.008792 0.005656 0.583864 13 H -0.000456 0.026534 -0.019619 0.000011 0.004032 -0.000030 14 H 0.000102 -0.000630 -0.000193 -0.000001 0.000040 0.000028 15 H -0.000425 0.001507 -0.000068 -0.000000 -0.000002 -0.000005 16 H -0.006528 0.003129 -0.000434 -0.000000 0.000002 -0.000057 17 H 0.000012 -0.136426 0.195159 -0.024461 -0.021562 0.002526 18 B 0.001256 0.210995 -0.068251 -0.015760 -0.007125 -0.004145 19 H 0.000056 -0.038918 -0.049377 0.001569 0.000662 0.001882 20 H -0.000033 -0.017396 -0.059302 0.000076 0.001325 -0.010884 13 14 15 16 17 18 1 C -0.006031 0.025372 -0.075918 0.423253 -0.002871 0.006869 2 C 0.020485 -0.074636 0.432555 -0.064410 0.000670 0.008010 3 C -0.055748 0.418208 -0.076381 0.026614 -0.010303 -0.017171 4 C 0.391829 -0.060791 0.029758 -0.011542 -0.020175 0.072270 5 C -0.063019 0.036122 -0.005160 0.016398 0.007221 -0.117160 6 C 0.031843 -0.008416 0.030391 -0.057532 0.004448 0.013096 7 H -0.000456 0.000102 -0.000425 -0.006528 0.000012 0.001256 8 C 0.026534 -0.000630 0.001507 0.003129 -0.136426 0.210995 9 C -0.019619 -0.000193 -0.000068 -0.000434 0.195159 -0.068251 10 H 0.000011 -0.000001 -0.000000 -0.000000 -0.024461 -0.015760 11 H 0.004032 0.000040 -0.000002 0.000002 -0.021562 -0.007125 12 H -0.000030 0.000028 -0.000005 -0.000057 0.002526 -0.004145 13 H 0.595041 -0.006264 -0.000475 0.000111 -0.000521 0.000425 14 H -0.006264 0.592791 -0.005496 -0.000433 0.000003 0.000307 15 H -0.000475 -0.005496 0.592651 -0.005696 0.000000 -0.000283 16 H 0.000111 -0.000433 -0.005696 0.593023 -0.000001 0.000028 17 H -0.000521 0.000003 0.000000 -0.000001 0.634674 0.294259 18 B 0.000425 0.000307 -0.000283 0.000028 0.294259 3.849656 19 H -0.000084 0.000032 -0.000001 0.000005 -0.018230 0.464187 20 H 0.000007 -0.000000 -0.000000 0.000000 -0.011947 0.461192 19 20 1 C 0.001979 -0.003327 2 C 0.003188 0.000599 3 C -0.005362 0.005809 4 C 0.120535 0.014720 5 C -0.048163 0.004403 6 C -0.052568 -0.002744 7 H 0.000056 -0.000033 8 C -0.038918 -0.017396 9 C -0.049377 -0.059302 10 H 0.001569 0.000076 11 H 0.000662 0.001325 12 H 0.001882 -0.010884 13 H -0.000084 0.000007 14 H 0.000032 -0.000000 15 H -0.000001 -0.000000 16 H 0.000005 0.000000 17 H -0.018230 -0.011947 18 B 0.464187 0.461192 19 H 0.655677 -0.016983 20 H -0.016983 0.667455 Mulliken charges: 1 1 C -0.136915 2 C -0.093315 3 C -0.132445 4 C -0.614374 5 C 0.935160 6 C -0.220298 7 H 0.079716 8 C 0.004794 9 C -0.460842 10 H 0.157209 11 H 0.147135 12 H 0.099460 13 H 0.081929 14 H 0.083854 15 H 0.083046 16 H 0.084068 17 H 0.107527 18 B -0.152655 19 H -0.020086 20 H -0.032970 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052847 2 C -0.010269 3 C -0.048591 4 C -0.532445 5 C 0.935160 6 C -0.140582 8 C 0.104254 9 C -0.156497 18 B -0.098184 Electronic spatial extent (au): = 1312.8454 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2914 Y= 0.0749 Z= -2.2482 Tot= 2.2682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8033 YY= -51.4844 ZZ= -62.0892 XY= -0.4368 XZ= 7.6509 YZ= -0.5419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9890 YY= 4.3079 ZZ= -6.2969 XY= -0.4368 XZ= 7.6509 YZ= -0.5419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.3280 YYY= -1.3835 ZZZ= -11.4927 XYY= 7.6220 XXY= 1.4475 XXZ= -22.8885 XZZ= 3.1699 YZZ= 0.2588 YYZ= -4.2679 XYZ= 0.7181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1380.5749 YYYY= -337.5895 ZZZZ= -182.7511 XXXY= -3.8669 XXXZ= 96.0006 YYYX= 3.5037 YYYZ= -2.2613 ZZZX= 33.1069 ZZZY= -2.2531 XXYY= -282.2720 XXZZ= -290.4578 YYZZ= -97.8512 XXYZ= 0.9174 YYXZ= 13.5196 ZZXY= -0.8015 N-N= 3.992240893707D+02 E-N=-1.576697645376D+03 KE= 3.347819480700D+02 B after Tr= -0.028724 0.015371 -0.002659 Rot= 0.999996 0.002233 -0.001739 -0.000730 Ang= 0.33 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 H,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,9,B16,2,A15,3,D14,0 B,8,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,19,A18,1,D17,0 Variables: B1=1.38941232 B2=1.39283645 B3=1.38801312 B4=1.39872093 B5=1.39098432 B6=1.08459742 B7=1.48563789 B8=1.39876417 B9=1.08083555 B10=1.08208635 B11=1.08202733 B12=1.08368733 B13=1.08373238 B14=1.08328672 B15=1.08365682 B16=1.73428916 B17=1.79122152 B18=1.18851195 B19=1.19058042 A1=119.3430014 A2=120.42667654 A3=120.79850351 A4=120.14372985 A5=119.60018527 A6=118.52880843 A7=124.13909845 A8=120.14482492 A9=120.56584564 A10=114.35856764 A11=120.11781427 A12=119.58386487 A13=120.37761407 A14=120.17443615 A15=113.14416273 A16=118.46257171 A17=70.59307571 A18=123.85820252 D1=-0.12582092 D2=-0.29664307 D3=0.23530613 D4=-179.98979848 D5=178.34493287 D6=-153.37090028 D7=152.86486018 D8=-4.23391242 D9=0.42249179 D10=-178.06148532 D11=-179.85164116 D12=179.89345566 D13=-179.68073063 D14=-59.57240878 D15=-55.73747391 D16=-42.34297093 D17=108.51673661 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\01-Sep- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq\\C8H11 B anti-Markovnikov BH3 styrene TS\\0,1\C,0.0570043041,0.0957464937,-0. 0158586299\C,0.0229442903,0.0486432646,1.3723372511\C,1.2157517834,-0. 0767646815,2.0804873046\C,2.4273750198,-0.1567056816,1.4080596266\C,2. 474735102,-0.1193343633,0.0106403499\C,1.2720286301,0.0131879266,-0.68 79727092\H,1.2883834745,0.0510316952,-1.771786317\C,3.7361597474,-0.24 00241062,-0.7648348472\C,4.8857530692,-0.8859518782,-0.2981939706\H,5. 5835114638,-1.3246439673,-0.9973992076\H,4.9248752018,-1.28060057,0.70 85993189\H,3.6050422838,-0.2061658901,-1.8383547495\H,3.3441945421,-0. 227090686,1.9815281546\H,1.2021461607,-0.1051885045,3.1637614373\H,-0. 9210270285,0.1143428001,1.8997003482\H,-0.8624654631,0.1983193762,-0.5 800981682\H,6.0037896715,0.3721612992,0.1200216391\B,5.0304640808,0.94 03435608,-0.3906918106\H,4.5820524904,1.6049553246,0.486678635\H,5.402 5962047,1.3804814291,-1.43245861\\Version=ES64L-G16RevC.01\State=1-A\H F=-336.3695566\RMSD=8.561e-09\RMSF=3.220e-06\Dipole=-0.1294991,-0.8828 036,0.0156026\Quadrupole=1.4547663,-4.4284961,2.9737298,-5.777361,0.50 12331,0.9435635\PG=C01 [X(C8H11B1)]\\@ The archive entry for this job was punched. I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 2 hours 47 minutes 10.7 seconds. Elapsed time: 0 days 0 hours 10 minutes 35.2 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 1 17:09:24 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.chk" -------------------------------------- C8H11B anti-Markovnikov BH3 styrene TS -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0570043041,0.0957464937,-0.0158586299 C,0,0.0229442903,0.0486432646,1.3723372511 C,0,1.2157517834,-0.0767646815,2.0804873046 C,0,2.4273750198,-0.1567056816,1.4080596266 C,0,2.474735102,-0.1193343633,0.0106403499 C,0,1.2720286301,0.0131879266,-0.6879727092 H,0,1.2883834745,0.0510316952,-1.771786317 C,0,3.7361597474,-0.2400241062,-0.7648348472 C,0,4.8857530692,-0.8859518782,-0.2981939706 H,0,5.5835114638,-1.3246439673,-0.9973992076 H,0,4.9248752018,-1.28060057,0.7085993189 H,0,3.6050422838,-0.2061658901,-1.8383547495 H,0,3.3441945421,-0.227090686,1.9815281546 H,0,1.2021461607,-0.1051885045,3.1637614373 H,0,-0.9210270285,0.1143428001,1.8997003482 H,0,-0.8624654631,0.1983193762,-0.5800981682 H,0,6.0037896715,0.3721612992,0.1200216391 B,0,5.0304640808,0.9403435608,-0.3906918106 H,0,4.5820524904,1.6049553246,0.486678635 H,0,5.4025962047,1.3804814291,-1.43245861 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.391 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0837 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3928 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.388 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0837 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3987 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0837 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3972 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4856 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0846 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3988 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.082 calculate D2E/DX2 analytically ! ! R15 R(8,18) 1.7912 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2373 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1885 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.1906 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1437 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.1744 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.6818 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.343 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.3776 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.2785 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4267 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.988 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.5839 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7985 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.0703 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.1178 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.2251 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.235 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.5288 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.0603 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.6002 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.3394 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 124.1391 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 114.3586 calculate D2E/DX2 analytically ! ! A21 A(5,8,18) 116.8057 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 116.4251 calculate D2E/DX2 analytically ! ! A23 A(9,8,18) 68.9463 calculate D2E/DX2 analytically ! ! A24 A(12,8,18) 105.9128 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.1448 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 120.5658 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 115.5011 calculate D2E/DX2 analytically ! ! A28 A(8,18,17) 110.6107 calculate D2E/DX2 analytically ! ! A29 A(8,18,19) 104.4815 calculate D2E/DX2 analytically ! ! A30 A(8,18,20) 106.6603 calculate D2E/DX2 analytically ! ! A31 A(17,18,19) 104.4106 calculate D2E/DX2 analytically ! ! A32 A(17,18,20) 106.5616 calculate D2E/DX2 analytically ! ! A33 A(19,18,20) 123.8582 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2353 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.8935 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.6807 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -0.0226 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0753 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.9898 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.9917 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) -0.0733 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1258 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.4274 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -179.7843 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) -0.2311 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.2966 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 178.3733 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -179.8516 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) -1.1817 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.5945 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -178.1766 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -178.0615 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 3.1674 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.4852 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.5797 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 178.3449 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -1.5902 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 25.3967 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 179.1901 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,18) -56.3411 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,9) -153.3709 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,12) 0.4225 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,18) 124.8913 calculate D2E/DX2 analytically ! ! D31 D(5,8,9,10) 152.8649 calculate D2E/DX2 analytically ! ! D32 D(5,8,9,11) -4.2339 calculate D2E/DX2 analytically ! ! D33 D(12,8,9,10) -0.4405 calculate D2E/DX2 analytically ! ! D34 D(12,8,9,11) -157.5392 calculate D2E/DX2 analytically ! ! D35 D(18,8,9,10) -98.3013 calculate D2E/DX2 analytically ! ! D36 D(18,8,9,11) 104.5999 calculate D2E/DX2 analytically ! ! D37 D(5,8,18,17) 113.3427 calculate D2E/DX2 analytically ! ! D38 D(5,8,18,19) 1.5193 calculate D2E/DX2 analytically ! ! D39 D(5,8,18,20) -131.1625 calculate D2E/DX2 analytically ! ! D40 D(9,8,18,17) -5.2939 calculate D2E/DX2 analytically ! ! D41 D(9,8,18,19) -117.1173 calculate D2E/DX2 analytically ! ! D42 D(9,8,18,20) 110.2009 calculate D2E/DX2 analytically ! ! D43 D(12,8,18,17) -118.007 calculate D2E/DX2 analytically ! ! D44 D(12,8,18,19) 130.1697 calculate D2E/DX2 analytically ! ! D45 D(12,8,18,20) -2.5121 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057004 0.095746 -0.015859 2 6 0 0.022944 0.048643 1.372337 3 6 0 1.215752 -0.076765 2.080487 4 6 0 2.427375 -0.156706 1.408060 5 6 0 2.474735 -0.119334 0.010640 6 6 0 1.272029 0.013188 -0.687973 7 1 0 1.288383 0.051032 -1.771786 8 6 0 3.736160 -0.240024 -0.764835 9 6 0 4.885753 -0.885952 -0.298194 10 1 0 5.583511 -1.324644 -0.997399 11 1 0 4.924875 -1.280601 0.708599 12 1 0 3.605042 -0.206166 -1.838355 13 1 0 3.344195 -0.227091 1.981528 14 1 0 1.202146 -0.105189 3.163761 15 1 0 -0.921027 0.114343 1.899700 16 1 0 -0.862465 0.198319 -0.580098 17 1 0 6.003790 0.372161 0.120022 18 5 0 5.030464 0.940344 -0.390692 19 1 0 4.582052 1.604955 0.486679 20 1 0 5.402596 1.380481 -1.432459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389412 0.000000 3 C 2.401483 1.392836 0.000000 4 C 2.776677 2.413448 1.388013 0.000000 5 C 2.427423 2.809575 2.423039 1.398721 0.000000 6 C 1.390984 2.409636 2.770493 2.399383 1.397185 7 H 2.145128 3.389226 3.855077 3.384062 2.147906 8 C 3.769601 4.294043 3.804598 2.537978 1.485638 9 C 4.935611 5.225998 4.447676 3.080053 2.548743 10 H 5.789923 6.198506 5.487068 4.136606 3.483304 11 H 5.110317 5.122144 4.133872 2.826640 2.799799 12 H 4.000152 4.817146 4.591599 3.453774 2.168852 13 H 3.859974 3.387897 2.136038 1.083687 2.156843 14 H 3.385515 2.150205 1.083732 2.141572 3.400273 15 H 2.150874 1.083287 2.152912 3.395140 3.892859 16 H 1.083657 2.149036 3.387237 3.860293 3.403936 17 H 5.954756 6.119107 5.193291 3.837901 3.564794 18 B 5.058572 5.383183 4.657603 3.348895 2.795664 19 H 4.796490 4.898159 4.086611 2.931728 2.764159 20 H 5.677381 6.211387 5.656326 4.391290 3.592263 6 7 8 9 10 6 C 0.000000 7 H 1.084597 0.000000 8 C 2.478299 2.662757 0.000000 9 C 3.744247 3.998810 1.398764 0.000000 10 H 4.524867 4.576055 2.154807 1.080836 0.000000 11 H 4.119173 4.598873 2.160290 1.082086 1.829255 12 H 2.610450 2.331843 1.082027 2.115284 2.423332 13 H 3.387896 4.288482 2.774223 2.829776 3.884993 14 H 3.854186 4.938772 4.676887 5.115045 6.164308 15 H 3.393490 4.285477 5.377240 6.288881 7.264495 16 H 2.145222 2.463324 4.623162 5.856375 6.636579 17 H 4.813656 5.090886 2.509958 1.734289 2.074708 18 B 3.882503 4.086743 1.791222 1.834353 2.409175 19 H 3.856136 4.285277 2.384485 2.629235 3.433360 20 H 4.414220 4.336972 2.418423 2.586581 2.745853 11 12 13 14 15 11 H 0.000000 12 H 3.063224 0.000000 13 H 2.286653 3.828836 0.000000 14 H 4.611738 5.550250 2.449675 0.000000 15 H 6.126921 5.878868 4.279648 2.480707 0.000000 16 H 6.110749 4.658910 4.943571 4.286166 2.481911 17 H 2.059636 3.150189 3.301175 5.705085 7.154496 18 B 2.480359 2.332818 3.135895 5.327597 6.430274 19 H 2.914311 3.104914 2.668944 4.638441 5.873878 20 H 3.448725 2.431749 4.298443 6.401268 7.259105 16 17 18 19 20 16 H 0.000000 17 H 6.904046 0.000000 18 B 5.942482 1.237345 0.000000 19 H 5.723584 1.917174 1.188512 0.000000 20 H 6.432342 1.946365 1.190580 2.099230 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 2.170498 -1.026773 0.041131 2 6 0 2.630280 0.284085 0.067900 3 6 0 1.712239 1.330493 0.020748 4 6 0 0.351239 1.068700 -0.054904 5 6 0 -0.124186 -0.246236 -0.091440 6 6 0 0.806320 -1.287064 -0.037004 7 1 0 0.457104 -2.313705 -0.057179 8 6 0 -1.564948 -0.588100 -0.211659 9 6 0 -2.524232 0.247747 -0.792756 10 1 0 -3.410155 -0.175103 -1.245023 11 1 0 -2.256928 1.240253 -1.130973 12 1 0 -1.770782 -1.649986 -0.240175 13 1 0 -0.345001 1.899092 -0.063618 14 1 0 2.058815 2.356886 0.050387 15 1 0 3.691755 0.491139 0.130439 16 1 0 2.872591 -1.851198 0.082377 17 1 0 -3.439655 0.910599 0.522685 18 5 0 -2.662793 0.091790 1.029695 19 1 0 -1.955677 0.746466 1.725358 20 1 0 -3.331356 -0.810501 1.425141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9761602 1.0757003 0.9351614 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 399.2240893707 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= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395862/Gau-72634.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) = -336.369556618 A.U. after 1 cycles NFock= 1 Conv=0.69D-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 0.17466899D+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= 1.82D+02 8.44D+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= 2.92D+01 1.17D+00. 60 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 2.98D-01 7.45D-02. 60 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 7.81D-04 2.99D-03. 60 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.55D-06 1.57D-04. 49 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 2.18D-09 3.79D-06. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 1.41D-14 1.59D-09 XBig12= 2.71D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 362 with 63 vectors. Isotropic polarizability for W= 0.000000 113.28 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 -- -10.23165 -10.20197 -10.19334 -10.17883 -10.17835 Alpha occ. eigenvalues -- -10.17776 -10.17765 -10.17601 -6.70450 -0.87340 Alpha occ. eigenvalues -- -0.83161 -0.75618 -0.75218 -0.64721 -0.61499 Alpha occ. eigenvalues -- -0.58534 -0.53489 -0.52040 -0.49808 -0.47028 Alpha occ. eigenvalues -- -0.45671 -0.43730 -0.42814 -0.39848 -0.38383 Alpha occ. eigenvalues -- -0.35878 -0.35179 -0.34123 -0.32375 -0.31622 Alpha occ. eigenvalues -- -0.26194 -0.24141 Alpha virt. eigenvalues -- -0.04308 -0.01839 -0.00542 0.00335 0.01018 Alpha virt. eigenvalues -- 0.01609 0.02933 0.03261 0.03830 0.04793 Alpha virt. eigenvalues -- 0.05810 0.05886 0.06242 0.06435 0.07557 Alpha virt. eigenvalues -- 0.08755 0.09424 0.09766 0.09981 0.10887 Alpha virt. eigenvalues -- 0.11373 0.12336 0.13188 0.13533 0.14105 Alpha virt. eigenvalues -- 0.14656 0.15014 0.15443 0.15993 0.16766 Alpha virt. eigenvalues -- 0.17257 0.17882 0.18414 0.18756 0.19965 Alpha virt. eigenvalues -- 0.20158 0.20463 0.21013 0.21369 0.21665 Alpha virt. eigenvalues -- 0.22258 0.23106 0.23657 0.23984 0.24482 Alpha virt. eigenvalues -- 0.25229 0.25728 0.26034 0.27042 0.27298 Alpha virt. eigenvalues -- 0.28298 0.29259 0.31248 0.31959 0.32077 Alpha virt. eigenvalues -- 0.33428 0.34340 0.35579 0.36907 0.38728 Alpha virt. eigenvalues -- 0.39673 0.40816 0.43085 0.46897 0.48570 Alpha virt. eigenvalues -- 0.49507 0.50404 0.51336 0.51761 0.52055 Alpha virt. eigenvalues -- 0.52528 0.53204 0.53560 0.54609 0.55515 Alpha virt. eigenvalues -- 0.55668 0.56941 0.58569 0.60269 0.60654 Alpha virt. eigenvalues -- 0.61170 0.62657 0.63253 0.63956 0.64128 Alpha virt. eigenvalues -- 0.65030 0.65711 0.66109 0.66949 0.67618 Alpha virt. eigenvalues -- 0.68904 0.69720 0.70851 0.71658 0.72432 Alpha virt. eigenvalues -- 0.73971 0.74152 0.76708 0.76921 0.77829 Alpha virt. eigenvalues -- 0.78172 0.79925 0.80488 0.80926 0.81910 Alpha virt. eigenvalues -- 0.82105 0.83170 0.83967 0.84703 0.86861 Alpha virt. eigenvalues -- 0.89099 0.90910 0.92700 0.94430 0.96911 Alpha virt. eigenvalues -- 0.99156 0.99748 1.05199 1.05762 1.07450 Alpha virt. eigenvalues -- 1.09940 1.11664 1.13930 1.15702 1.17056 Alpha virt. eigenvalues -- 1.19835 1.21988 1.22135 1.24370 1.26206 Alpha virt. eigenvalues -- 1.28327 1.29864 1.32288 1.33094 1.33480 Alpha virt. eigenvalues -- 1.35797 1.36243 1.40205 1.41741 1.42524 Alpha virt. eigenvalues -- 1.46135 1.48890 1.49579 1.50355 1.52800 Alpha virt. eigenvalues -- 1.56178 1.57613 1.59756 1.62303 1.63911 Alpha virt. eigenvalues -- 1.65335 1.67633 1.71932 1.74352 1.77156 Alpha virt. eigenvalues -- 1.78040 1.81607 1.83763 1.85362 1.90133 Alpha virt. eigenvalues -- 1.91710 1.93160 1.95314 2.00080 2.01258 Alpha virt. eigenvalues -- 2.04123 2.07883 2.09095 2.11792 2.14405 Alpha virt. eigenvalues -- 2.16581 2.20907 2.22013 2.23511 2.26420 Alpha virt. eigenvalues -- 2.30562 2.32985 2.33725 2.34553 2.36626 Alpha virt. eigenvalues -- 2.40222 2.44091 2.49731 2.57106 2.58461 Alpha virt. eigenvalues -- 2.62996 2.64984 2.66083 2.66678 2.67800 Alpha virt. eigenvalues -- 2.70808 2.72883 2.73439 2.75292 2.76281 Alpha virt. eigenvalues -- 2.77570 2.79914 2.84167 2.84279 2.86644 Alpha virt. eigenvalues -- 2.87803 2.90985 2.94294 2.97546 2.99971 Alpha virt. eigenvalues -- 3.02850 3.07090 3.08562 3.09330 3.13323 Alpha virt. eigenvalues -- 3.14568 3.16865 3.18179 3.20844 3.21283 Alpha virt. eigenvalues -- 3.25275 3.26612 3.28947 3.29874 3.30647 Alpha virt. eigenvalues -- 3.31390 3.32163 3.33767 3.34810 3.38231 Alpha virt. eigenvalues -- 3.39817 3.42894 3.44988 3.45654 3.48506 Alpha virt. eigenvalues -- 3.50464 3.53972 3.55594 3.58083 3.59337 Alpha virt. eigenvalues -- 3.59396 3.60744 3.62988 3.64217 3.65194 Alpha virt. eigenvalues -- 3.66762 3.68191 3.72444 3.74450 3.75397 Alpha virt. eigenvalues -- 3.76778 3.77845 3.79176 3.84618 3.87785 Alpha virt. eigenvalues -- 3.90210 3.92860 3.93843 3.94709 3.97230 Alpha virt. eigenvalues -- 4.04962 4.06882 4.12568 4.13246 4.19475 Alpha virt. eigenvalues -- 4.26958 4.54122 4.58108 4.65336 4.79808 Alpha virt. eigenvalues -- 4.82788 5.01422 5.30141 14.84645 23.66880 Alpha virt. eigenvalues -- 23.95681 23.98415 24.00927 24.07520 24.11279 Alpha virt. eigenvalues -- 24.13989 24.16776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.554935 0.282913 0.294610 -0.386417 0.159460 -0.058252 2 C 0.282913 5.219832 0.234727 0.389731 -0.441275 0.117733 3 C 0.294610 0.234727 5.694343 -0.034546 0.262046 -0.438327 4 C -0.386417 0.389731 -0.034546 7.828326 0.565289 -1.356843 5 C 0.159460 -0.441275 0.262046 0.565289 7.070919 -1.152690 6 C -0.058252 0.117733 -0.438327 -1.356843 -1.152690 7.547697 7 H -0.039587 0.028568 -0.006741 -0.002778 -0.107676 0.458098 8 C 0.034910 -0.105478 -0.176966 -1.514027 -1.377374 1.541879 9 C -0.089084 0.035356 0.008207 0.506830 0.391022 -0.386628 10 H -0.000616 0.000196 0.001897 0.011490 0.005411 -0.003569 11 H 0.002467 0.001437 0.014982 0.050807 -0.037768 -0.015061 12 H 0.012249 0.003114 -0.007452 0.019909 -0.103165 0.007742 13 H -0.006031 0.020485 -0.055748 0.391829 -0.063019 0.031843 14 H 0.025372 -0.074636 0.418208 -0.060791 0.036122 -0.008416 15 H -0.075918 0.432555 -0.076381 0.029758 -0.005160 0.030391 16 H 0.423253 -0.064410 0.026614 -0.011542 0.016398 -0.057532 17 H -0.002871 0.000670 -0.010303 -0.020175 0.007221 0.004448 18 B 0.006869 0.008010 -0.017171 0.072270 -0.117160 0.013096 19 H 0.001979 0.003188 -0.005362 0.120535 -0.048163 -0.052568 20 H -0.003327 0.000599 0.005809 0.014720 0.004403 -0.002744 7 8 9 10 11 12 1 C -0.039587 0.034910 -0.089084 -0.000616 0.002467 0.012249 2 C 0.028568 -0.105478 0.035356 0.000196 0.001437 0.003114 3 C -0.006741 -0.176966 0.008207 0.001897 0.014982 -0.007452 4 C -0.002778 -1.514027 0.506830 0.011490 0.050807 0.019909 5 C -0.107676 -1.377374 0.391022 0.005411 -0.037768 -0.103165 6 C 0.458098 1.541879 -0.386628 -0.003569 -0.015061 0.007742 7 H 0.592617 -0.007434 0.003426 -0.000070 0.000064 0.007813 8 C -0.007434 7.927177 -0.734009 -0.018594 -0.050264 0.426590 9 C 0.003426 -0.734009 5.975111 0.393642 0.395357 -0.036304 10 H -0.000070 -0.018594 0.393642 0.528078 -0.027717 -0.008792 11 H 0.000064 -0.050264 0.395357 -0.027717 0.535532 0.005656 12 H 0.007813 0.426590 -0.036304 -0.008792 0.005656 0.583864 13 H -0.000456 0.026534 -0.019619 0.000011 0.004032 -0.000030 14 H 0.000102 -0.000630 -0.000193 -0.000001 0.000040 0.000028 15 H -0.000425 0.001507 -0.000068 -0.000000 -0.000002 -0.000005 16 H -0.006528 0.003129 -0.000434 -0.000000 0.000002 -0.000057 17 H 0.000012 -0.136426 0.195159 -0.024461 -0.021562 0.002526 18 B 0.001256 0.210995 -0.068251 -0.015760 -0.007125 -0.004145 19 H 0.000056 -0.038918 -0.049377 0.001569 0.000662 0.001882 20 H -0.000033 -0.017396 -0.059302 0.000076 0.001325 -0.010884 13 14 15 16 17 18 1 C -0.006031 0.025372 -0.075918 0.423253 -0.002871 0.006869 2 C 0.020485 -0.074636 0.432555 -0.064410 0.000670 0.008010 3 C -0.055748 0.418208 -0.076381 0.026614 -0.010303 -0.017171 4 C 0.391829 -0.060791 0.029758 -0.011542 -0.020175 0.072270 5 C -0.063019 0.036122 -0.005160 0.016398 0.007221 -0.117160 6 C 0.031843 -0.008416 0.030391 -0.057532 0.004448 0.013096 7 H -0.000456 0.000102 -0.000425 -0.006528 0.000012 0.001256 8 C 0.026534 -0.000630 0.001507 0.003129 -0.136426 0.210995 9 C -0.019619 -0.000193 -0.000068 -0.000434 0.195159 -0.068251 10 H 0.000011 -0.000001 -0.000000 -0.000000 -0.024461 -0.015760 11 H 0.004032 0.000040 -0.000002 0.000002 -0.021562 -0.007125 12 H -0.000030 0.000028 -0.000005 -0.000057 0.002526 -0.004145 13 H 0.595041 -0.006264 -0.000475 0.000111 -0.000521 0.000425 14 H -0.006264 0.592791 -0.005496 -0.000433 0.000003 0.000307 15 H -0.000475 -0.005496 0.592651 -0.005696 0.000000 -0.000283 16 H 0.000111 -0.000433 -0.005696 0.593023 -0.000001 0.000028 17 H -0.000521 0.000003 0.000000 -0.000001 0.634673 0.294259 18 B 0.000425 0.000307 -0.000283 0.000028 0.294259 3.849656 19 H -0.000084 0.000032 -0.000001 0.000005 -0.018230 0.464187 20 H 0.000007 -0.000000 -0.000000 0.000000 -0.011947 0.461192 19 20 1 C 0.001979 -0.003327 2 C 0.003188 0.000599 3 C -0.005362 0.005809 4 C 0.120535 0.014720 5 C -0.048163 0.004403 6 C -0.052568 -0.002744 7 H 0.000056 -0.000033 8 C -0.038918 -0.017396 9 C -0.049377 -0.059302 10 H 0.001569 0.000076 11 H 0.000662 0.001325 12 H 0.001882 -0.010884 13 H -0.000084 0.000007 14 H 0.000032 -0.000000 15 H -0.000001 -0.000000 16 H 0.000005 0.000000 17 H -0.018230 -0.011947 18 B 0.464187 0.461192 19 H 0.655677 -0.016983 20 H -0.016983 0.667455 Mulliken charges: 1 1 C -0.136914 2 C -0.093315 3 C -0.132445 4 C -0.614374 5 C 0.935159 6 C -0.220298 7 H 0.079716 8 C 0.004794 9 C -0.460842 10 H 0.157210 11 H 0.147135 12 H 0.099460 13 H 0.081929 14 H 0.083854 15 H 0.083046 16 H 0.084068 17 H 0.107528 18 B -0.152655 19 H -0.020086 20 H -0.032970 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052846 2 C -0.010268 3 C -0.048591 4 C -0.532445 5 C 0.935159 6 C -0.140582 8 C 0.104254 9 C -0.156497 18 B -0.098183 APT charges: 1 1 C 0.008511 2 C -0.073739 3 C -0.007789 4 C -0.084146 5 C 0.125648 6 C -0.090905 7 H 0.031572 8 C 0.030720 9 C 0.274802 10 H 0.018980 11 H 0.029750 12 H 0.001676 13 H 0.035984 14 H 0.027092 15 H 0.032193 16 H 0.027163 17 H -0.104087 18 B -0.012817 19 H -0.116301 20 H -0.154306 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035674 2 C -0.041546 3 C 0.019303 4 C -0.048162 5 C 0.125648 6 C -0.059333 8 C 0.032396 9 C 0.323531 18 B -0.387511 Electronic spatial extent (au): = 1312.8453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2914 Y= 0.0749 Z= -2.2482 Tot= 2.2682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8033 YY= -51.4844 ZZ= -62.0892 XY= -0.4368 XZ= 7.6509 YZ= -0.5419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9890 YY= 4.3079 ZZ= -6.2969 XY= -0.4368 XZ= 7.6509 YZ= -0.5419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.3280 YYY= -1.3835 ZZZ= -11.4927 XYY= 7.6220 XXY= 1.4475 XXZ= -22.8885 XZZ= 3.1699 YZZ= 0.2588 YYZ= -4.2679 XYZ= 0.7181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1380.5743 YYYY= -337.5894 ZZZZ= -182.7511 XXXY= -3.8669 XXXZ= 96.0006 YYYX= 3.5037 YYYZ= -2.2613 ZZZX= 33.1069 ZZZY= -2.2531 XXYY= -282.2719 XXZZ= -290.4577 YYZZ= -97.8512 XXYZ= 0.9174 YYXZ= 13.5196 ZZXY= -0.8015 N-N= 3.992240893707D+02 E-N=-1.576697655645D+03 KE= 3.347819499173D+02 Exact polarizability: 152.710 -3.586 107.750 -2.613 0.321 79.385 Approx polarizability: 221.361 -10.683 184.369 0.018 0.977 124.806 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 --- -501.8077 -4.2656 0.0005 0.0006 0.0007 4.8775 Low frequencies --- 8.8379 55.2341 140.6863 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.3263480 26.7827015 8.8858579 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 -- -501.8077 55.2313 140.6859 Red. masses -- 1.7043 2.9618 3.0491 Frc consts -- 0.2528 0.0053 0.0356 IR Inten -- 270.1752 2.9324 5.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 0.01 -0.15 -0.01 0.01 0.02 2 6 -0.00 -0.00 -0.00 0.00 0.01 -0.07 -0.03 0.01 0.18 3 6 -0.00 0.00 0.00 -0.02 0.00 0.09 -0.04 -0.00 0.09 4 6 0.00 0.00 0.00 -0.02 -0.02 0.17 -0.03 -0.02 -0.10 5 6 0.01 0.00 0.00 0.00 -0.03 0.09 -0.00 -0.03 -0.16 6 6 0.00 -0.00 0.01 0.03 -0.01 -0.07 0.01 -0.01 -0.15 7 1 -0.00 -0.00 0.01 0.05 -0.02 -0.13 0.02 -0.02 -0.23 8 6 0.04 -0.00 -0.13 0.00 -0.04 0.12 -0.01 -0.03 -0.03 9 6 0.07 -0.07 -0.05 0.05 -0.14 -0.09 -0.09 -0.08 0.02 10 1 -0.05 -0.02 0.16 0.06 -0.20 -0.05 -0.15 -0.12 0.19 11 1 -0.04 0.00 0.09 0.10 -0.21 -0.26 -0.13 -0.12 -0.12 12 1 -0.00 -0.00 0.14 -0.01 -0.04 0.31 -0.03 -0.03 0.11 13 1 -0.00 -0.00 0.00 -0.05 -0.04 0.31 -0.04 -0.03 -0.13 14 1 0.00 0.00 0.00 -0.04 0.00 0.17 -0.06 0.00 0.18 15 1 -0.00 -0.00 0.00 0.00 0.03 -0.14 -0.05 0.03 0.37 16 1 0.00 -0.00 0.00 0.05 0.02 -0.28 0.00 0.02 0.06 17 1 -0.30 0.20 0.73 -0.02 0.14 -0.25 0.08 0.03 0.07 18 5 -0.14 0.11 0.06 -0.06 0.21 -0.07 0.21 0.15 0.07 19 1 0.24 -0.28 0.05 -0.08 0.31 -0.14 0.30 0.27 -0.15 20 1 0.21 -0.18 0.03 -0.10 0.29 0.05 0.29 0.20 0.32 4 5 6 A A A Frequencies -- 192.3252 264.7111 329.9697 Red. masses -- 2.0434 1.7474 2.0607 Frc consts -- 0.0445 0.0721 0.1322 IR Inten -- 0.7060 3.4138 0.4649 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.01 0.00 0.02 -0.07 -0.02 0.02 2 6 -0.05 0.06 -0.01 -0.03 0.01 -0.08 -0.03 -0.03 -0.08 3 6 -0.11 0.01 -0.02 -0.05 -0.00 0.01 0.01 0.01 0.04 4 6 -0.09 -0.09 -0.01 -0.05 -0.03 0.09 -0.01 0.07 0.09 5 6 -0.01 -0.12 -0.00 -0.01 -0.04 0.04 -0.02 0.08 -0.01 6 6 0.05 -0.07 0.01 -0.01 -0.03 0.08 -0.08 0.05 0.08 7 1 0.11 -0.09 0.03 0.00 -0.03 0.12 -0.14 0.07 0.13 8 6 -0.02 -0.05 -0.01 0.00 -0.01 -0.10 0.02 -0.01 -0.06 9 6 0.12 0.12 0.02 0.02 0.05 -0.04 -0.03 -0.08 -0.06 10 1 0.02 0.29 0.05 0.06 0.10 -0.15 -0.13 -0.14 0.18 11 1 0.31 0.06 -0.00 0.00 0.12 0.15 -0.08 -0.14 -0.25 12 1 -0.14 -0.03 -0.03 -0.01 0.00 -0.20 0.08 -0.02 0.00 13 1 -0.14 -0.13 -0.00 -0.07 -0.05 0.14 0.01 0.09 0.15 14 1 -0.18 0.03 -0.03 -0.07 0.00 -0.01 0.07 -0.01 0.07 15 1 -0.06 0.13 -0.02 -0.03 0.03 -0.19 -0.01 -0.07 -0.20 16 1 0.09 0.08 0.03 0.01 0.02 0.02 -0.10 -0.04 0.03 17 1 0.38 0.39 0.06 -0.31 -0.39 0.01 0.45 0.31 0.11 18 5 0.05 0.05 0.00 0.14 0.04 -0.01 0.17 -0.05 -0.04 19 1 0.21 -0.27 0.13 0.06 0.34 -0.22 0.37 -0.34 0.03 20 1 -0.25 0.20 -0.16 0.50 -0.12 0.23 -0.08 0.11 -0.10 7 8 9 A A A Frequencies -- 395.4477 414.1065 528.3616 Red. masses -- 3.6688 2.8669 2.8463 Frc consts -- 0.3380 0.2897 0.4682 IR Inten -- 4.6777 0.0282 11.0799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.05 -0.05 0.01 0.00 -0.20 0.03 0.02 -0.12 2 6 -0.14 -0.05 0.09 -0.00 0.00 -0.00 0.03 0.02 0.17 3 6 -0.05 0.03 -0.06 -0.02 0.00 0.21 0.02 -0.01 -0.12 4 6 -0.05 0.11 -0.07 0.01 0.00 -0.20 0.01 -0.04 0.03 5 6 -0.01 0.09 0.08 -0.00 -0.00 0.00 -0.04 -0.02 0.27 6 6 -0.12 0.03 -0.08 -0.01 -0.00 0.21 0.01 -0.01 0.03 7 1 -0.22 0.07 -0.18 -0.03 -0.00 0.45 0.07 -0.02 -0.25 8 6 0.10 -0.05 0.13 0.00 -0.00 0.00 -0.05 0.05 -0.04 9 6 0.29 -0.04 -0.05 0.01 0.01 0.00 -0.09 0.02 -0.07 10 1 0.31 0.09 -0.20 0.02 0.01 -0.02 -0.10 -0.08 0.05 11 1 0.43 -0.03 0.11 0.01 0.01 0.01 -0.24 0.05 -0.09 12 1 0.16 -0.06 0.13 0.00 -0.00 -0.01 -0.06 0.05 -0.11 13 1 -0.04 0.12 -0.14 0.02 0.01 -0.47 0.03 -0.02 -0.28 14 1 0.05 -0.00 -0.13 -0.03 -0.00 0.44 -0.00 0.01 -0.45 15 1 -0.14 -0.10 0.22 -0.00 0.00 -0.02 0.02 0.02 0.23 16 1 -0.15 -0.06 -0.11 0.03 0.00 -0.46 0.04 0.02 -0.45 17 1 -0.04 -0.19 0.01 -0.01 -0.02 -0.01 0.06 0.09 0.17 18 5 0.08 -0.05 0.03 0.00 -0.00 -0.00 0.08 -0.02 -0.06 19 1 0.01 -0.01 0.07 -0.01 0.01 -0.00 0.22 -0.13 -0.10 20 1 0.20 -0.16 -0.00 0.01 -0.00 -0.00 0.07 0.00 0.00 10 11 12 A A A Frequencies -- 569.6253 608.5434 638.9466 Red. masses -- 3.5085 4.4464 6.2602 Frc consts -- 0.6707 0.9702 1.5058 IR Inten -- 2.8362 1.1592 0.2746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 0.03 -0.06 -0.03 0.29 -0.17 0.02 2 6 -0.19 -0.02 -0.01 -0.03 -0.05 0.05 0.03 -0.13 -0.01 3 6 -0.10 0.07 -0.01 -0.03 -0.04 -0.04 -0.20 -0.28 -0.01 4 6 -0.04 0.02 0.00 -0.06 0.11 0.03 -0.26 0.13 -0.02 5 6 0.18 -0.02 0.01 0.01 0.06 0.05 -0.03 0.12 -0.00 6 6 0.04 -0.17 0.00 0.02 0.08 0.03 0.19 0.23 0.01 7 1 -0.06 -0.14 -0.01 -0.06 0.11 -0.09 0.06 0.27 0.02 8 6 0.20 0.23 0.01 0.13 -0.21 -0.21 -0.03 0.09 0.05 9 6 -0.04 0.02 0.06 -0.03 -0.03 0.34 -0.00 0.03 -0.12 10 1 0.07 -0.40 0.23 0.03 0.08 0.14 -0.02 -0.03 -0.04 11 1 -0.46 0.05 -0.18 0.11 -0.06 0.36 -0.08 0.04 -0.15 12 1 0.18 0.23 0.03 0.17 -0.22 -0.23 -0.01 0.09 0.03 13 1 -0.20 -0.12 -0.02 -0.01 0.15 -0.07 -0.14 0.23 -0.00 14 1 -0.02 0.04 -0.02 0.08 -0.07 -0.17 -0.08 -0.33 0.02 15 1 -0.20 0.02 -0.02 -0.04 0.00 0.01 -0.05 0.29 -0.00 16 1 0.16 0.02 0.00 0.00 -0.09 -0.16 0.18 -0.27 0.04 17 1 0.03 0.06 -0.03 0.01 0.07 -0.25 0.01 -0.02 0.05 18 5 -0.01 0.00 -0.07 -0.06 0.11 -0.18 0.02 -0.02 0.08 19 1 -0.15 0.02 0.06 -0.03 0.14 -0.25 -0.02 -0.03 0.12 20 1 0.01 -0.07 -0.20 -0.18 0.27 -0.05 0.03 -0.07 0.01 13 14 15 A A A Frequencies -- 687.3850 706.9444 765.0341 Red. masses -- 2.2695 1.7693 1.5481 Frc consts -- 0.6318 0.5210 0.5339 IR Inten -- 20.4932 35.4689 14.5298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 0.01 -0.01 -0.15 0.03 -0.04 0.00 2 6 -0.03 -0.00 0.03 -0.01 -0.00 0.08 -0.04 -0.01 -0.09 3 6 0.01 0.03 -0.00 0.01 0.01 -0.14 0.01 0.05 0.01 4 6 0.01 0.03 0.04 -0.00 0.01 0.07 0.01 0.05 -0.06 5 6 0.02 0.00 -0.00 0.01 0.00 -0.09 0.02 0.01 0.13 6 6 0.00 -0.02 0.03 -0.00 -0.00 0.08 0.03 -0.03 -0.06 7 1 -0.01 -0.02 -0.13 -0.03 -0.00 0.51 -0.01 -0.02 0.06 8 6 0.04 -0.03 -0.14 0.00 -0.00 -0.01 -0.03 -0.02 -0.00 9 6 0.02 -0.01 -0.08 -0.00 0.00 -0.01 -0.02 -0.00 -0.03 10 1 0.07 -0.10 -0.12 -0.02 0.02 0.00 0.05 0.02 -0.19 11 1 -0.04 -0.02 -0.17 0.03 -0.01 -0.03 -0.06 0.08 0.17 12 1 0.07 -0.03 -0.39 0.00 -0.00 -0.02 -0.01 -0.02 -0.21 13 1 -0.00 0.01 -0.14 -0.03 -0.01 0.51 -0.01 0.03 0.03 14 1 0.05 0.02 -0.20 0.00 0.00 0.16 0.06 0.03 0.35 15 1 -0.02 -0.02 -0.15 -0.04 -0.00 0.59 -0.06 -0.01 0.33 16 1 0.03 0.00 -0.20 -0.00 -0.00 0.15 0.06 -0.00 0.38 17 1 0.20 -0.05 -0.41 0.01 -0.02 -0.04 0.10 0.12 0.05 18 5 -0.06 0.01 0.28 -0.01 -0.00 0.03 -0.04 -0.04 0.01 19 1 -0.12 0.16 0.21 -0.04 0.02 0.05 0.27 -0.01 -0.33 20 1 -0.35 0.22 0.25 -0.02 -0.00 -0.00 -0.13 0.20 0.40 16 17 18 A A A Frequencies -- 776.2748 809.6824 845.4773 Red. masses -- 2.2375 1.6745 1.2575 Frc consts -- 0.7944 0.6468 0.5296 IR Inten -- 13.0615 2.7111 0.1047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 -0.00 -0.05 0.06 -0.01 -0.01 0.00 0.07 2 6 0.09 0.02 -0.08 0.05 0.01 0.05 0.00 -0.00 0.00 3 6 -0.03 -0.11 -0.00 -0.03 -0.08 -0.00 0.00 -0.00 -0.07 4 6 -0.01 -0.10 -0.05 -0.01 -0.08 0.03 0.00 -0.00 -0.08 5 6 -0.06 -0.01 0.13 -0.01 0.00 -0.09 -0.00 0.00 0.01 6 6 -0.05 0.07 -0.06 -0.03 0.04 0.01 -0.01 0.00 0.08 7 1 0.01 0.05 0.01 -0.01 0.04 0.10 0.03 0.00 -0.52 8 6 0.10 0.04 -0.07 0.07 0.08 0.05 0.01 0.01 -0.01 9 6 0.04 0.00 0.04 0.05 -0.01 0.02 -0.00 0.00 0.00 10 1 0.12 -0.30 0.18 0.23 -0.20 -0.17 0.00 -0.00 -0.01 11 1 -0.20 -0.02 -0.19 -0.16 0.10 0.18 0.01 0.00 0.00 12 1 0.12 0.05 -0.19 0.10 0.08 -0.13 0.00 0.01 0.04 13 1 0.03 -0.07 0.01 0.00 -0.07 0.02 -0.03 -0.02 0.53 14 1 -0.20 -0.07 0.32 -0.13 -0.05 -0.18 -0.03 -0.01 0.45 15 1 0.07 0.02 0.36 0.06 0.03 -0.18 0.00 -0.00 -0.01 16 1 -0.20 0.00 0.34 -0.11 0.00 -0.12 0.02 -0.00 -0.46 17 1 0.01 -0.07 -0.16 0.15 0.18 0.05 0.02 0.02 -0.01 18 5 0.02 0.04 0.04 -0.07 -0.06 -0.03 -0.01 -0.01 0.00 19 1 -0.17 0.02 0.25 0.28 0.02 -0.45 0.01 0.01 -0.04 20 1 -0.02 -0.04 -0.24 -0.08 0.17 0.47 -0.01 0.01 0.05 19 20 21 A A A Frequencies -- 915.5007 953.7332 973.4033 Red. masses -- 1.3841 1.3879 1.3744 Frc consts -- 0.6835 0.7438 0.7673 IR Inten -- 0.1554 13.2066 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.00 0.09 2 6 0.00 0.00 -0.09 0.00 0.01 0.03 -0.01 0.00 -0.00 3 6 -0.01 -0.01 -0.01 -0.01 -0.03 0.02 -0.00 -0.01 -0.09 4 6 -0.00 -0.01 0.10 0.00 -0.02 -0.05 0.00 -0.01 0.08 5 6 0.01 0.00 -0.06 0.01 0.01 0.07 0.00 0.00 0.01 6 6 -0.01 0.00 0.10 -0.00 -0.00 -0.03 0.01 0.00 -0.09 7 1 0.03 0.00 -0.52 -0.01 0.00 0.12 -0.03 0.01 0.47 8 6 0.02 0.02 -0.01 0.05 0.04 -0.10 0.01 0.01 -0.02 9 6 -0.01 -0.00 0.00 -0.04 0.01 -0.00 -0.01 0.00 -0.00 10 1 -0.04 0.11 -0.04 -0.15 0.26 0.00 -0.03 0.06 -0.01 11 1 0.11 -0.03 0.02 0.27 -0.10 -0.10 0.05 -0.02 -0.01 12 1 -0.01 0.02 0.30 -0.02 0.03 0.69 0.00 0.01 0.14 13 1 0.03 0.01 -0.50 -0.01 -0.03 0.20 0.04 0.01 -0.43 14 1 -0.03 -0.01 0.02 -0.04 -0.02 -0.10 -0.05 -0.01 0.52 15 1 -0.04 0.01 0.54 0.01 0.02 -0.18 -0.01 0.01 0.00 16 1 -0.01 0.01 0.06 -0.03 0.01 0.17 0.03 0.01 -0.51 17 1 0.07 0.04 -0.03 0.19 0.09 -0.11 0.04 0.02 -0.02 18 5 -0.01 -0.03 0.00 -0.02 -0.08 0.03 -0.00 -0.01 0.01 19 1 -0.02 0.06 -0.08 -0.12 0.20 -0.14 -0.02 0.04 -0.03 20 1 0.03 -0.03 0.08 0.07 -0.07 0.18 0.02 -0.02 0.02 22 23 24 A A A Frequencies -- 992.2363 1009.4823 1019.8986 Red. masses -- 1.2920 1.4717 3.9844 Frc consts -- 0.7494 0.8836 2.4419 IR Inten -- 0.0726 7.7403 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 -0.01 0.01 0.00 0.02 -0.04 -0.00 2 6 0.01 0.00 -0.09 -0.07 0.00 -0.01 -0.28 -0.06 -0.02 3 6 -0.00 -0.00 0.08 -0.02 -0.04 0.01 0.02 0.06 0.01 4 6 -0.00 0.01 -0.04 0.05 -0.07 -0.01 0.17 -0.22 0.00 5 6 0.00 -0.00 0.00 0.04 0.03 0.01 -0.00 -0.01 0.00 6 6 0.00 -0.01 -0.04 0.02 0.04 -0.00 0.10 0.30 0.01 7 1 -0.02 -0.01 0.25 -0.00 0.05 0.02 0.07 0.32 -0.01 8 6 0.00 0.00 -0.01 0.03 0.03 -0.00 -0.03 -0.04 0.01 9 6 0.00 0.00 0.00 -0.09 -0.08 -0.04 0.05 0.05 -0.00 10 1 -0.02 0.01 0.04 0.02 0.18 -0.51 -0.15 -0.01 0.44 11 1 0.02 -0.02 -0.04 0.01 0.11 0.60 -0.02 -0.04 -0.32 12 1 -0.00 0.00 0.01 0.22 -0.01 0.11 -0.05 -0.03 -0.16 13 1 -0.03 -0.01 0.26 0.05 -0.08 0.07 0.10 -0.29 0.02 14 1 0.03 0.00 -0.52 -0.05 -0.03 -0.05 0.05 0.04 -0.02 15 1 -0.02 -0.00 0.56 -0.08 0.04 0.02 -0.28 -0.10 -0.01 16 1 0.02 -0.00 -0.50 0.01 0.04 -0.02 -0.02 -0.05 0.01 17 1 0.01 0.01 -0.00 -0.02 -0.01 0.05 -0.02 0.02 0.09 18 5 -0.00 -0.01 0.00 0.06 0.05 0.01 -0.03 -0.04 -0.02 19 1 -0.02 0.03 -0.02 -0.03 -0.11 0.26 -0.10 0.16 -0.13 20 1 0.02 -0.01 0.03 -0.20 0.14 -0.21 0.04 -0.02 0.15 25 26 27 A A A Frequencies -- 1034.5240 1050.5500 1083.2808 Red. masses -- 1.1958 2.1785 1.1642 Frc consts -- 0.7540 1.4166 0.8050 IR Inten -- 24.5895 1.0833 5.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.06 -0.18 0.00 -0.01 0.02 0.00 2 6 -0.02 0.00 -0.00 0.13 0.02 0.01 -0.01 -0.03 -0.00 3 6 0.01 0.03 0.00 -0.01 0.19 -0.00 0.02 0.02 0.00 4 6 0.02 -0.03 -0.00 -0.03 -0.08 -0.00 -0.02 0.02 0.00 5 6 -0.03 -0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.03 -0.01 6 6 0.00 0.02 -0.00 -0.06 0.06 -0.00 0.03 0.03 -0.00 7 1 -0.02 0.03 0.01 -0.38 0.16 -0.02 0.14 -0.01 0.03 8 6 -0.01 0.02 -0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.04 9 6 -0.04 0.01 0.06 0.01 -0.01 -0.00 0.04 0.05 0.01 10 1 0.24 -0.15 -0.35 0.03 -0.01 -0.04 0.22 -0.27 -0.06 11 1 0.16 -0.12 -0.18 -0.05 0.04 0.12 -0.26 0.12 -0.00 12 1 -0.03 0.03 0.08 0.01 0.01 0.10 -0.29 0.03 0.50 13 1 0.02 -0.03 0.02 -0.29 -0.29 -0.03 -0.06 -0.01 0.00 14 1 -0.01 0.03 -0.01 -0.37 0.32 -0.01 0.13 -0.01 -0.00 15 1 -0.03 0.02 0.01 0.15 0.03 0.01 0.01 -0.16 0.01 16 1 0.02 -0.03 -0.01 -0.21 -0.43 -0.01 -0.04 -0.00 -0.01 17 1 0.06 -0.07 -0.39 0.01 0.02 0.06 -0.26 -0.29 -0.00 18 5 -0.05 0.05 0.05 0.02 -0.01 -0.01 0.04 -0.02 -0.00 19 1 0.45 -0.35 -0.12 -0.10 0.06 0.05 0.12 -0.16 0.04 20 1 0.29 -0.28 -0.18 -0.09 0.08 0.01 -0.34 0.27 0.04 28 29 30 A A A Frequencies -- 1105.8599 1119.4386 1147.0915 Red. masses -- 1.4579 1.2206 1.1121 Frc consts -- 1.0504 0.9012 0.8622 IR Inten -- 0.9664 2.2097 38.9813 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 0.05 -0.02 0.00 -0.01 0.01 -0.00 2 6 -0.02 0.08 -0.00 -0.03 0.01 -0.00 0.00 -0.01 0.00 3 6 -0.03 -0.06 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 4 6 0.10 -0.02 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 5 6 -0.03 0.05 -0.00 -0.09 -0.02 -0.01 0.02 0.01 0.00 6 6 -0.08 -0.05 -0.00 -0.03 -0.01 -0.00 0.02 0.00 0.00 7 1 -0.38 0.04 -0.03 -0.03 -0.01 0.00 0.06 -0.02 -0.00 8 6 -0.01 0.01 -0.01 -0.03 -0.01 -0.04 -0.01 0.04 -0.01 9 6 0.03 0.01 0.01 0.03 -0.01 0.03 -0.05 0.01 0.05 10 1 -0.01 -0.04 0.14 0.33 -0.33 -0.26 0.19 -0.09 -0.33 11 1 0.07 -0.05 -0.13 -0.15 0.06 0.10 0.45 -0.28 -0.41 12 1 0.03 -0.00 0.08 -0.24 0.03 0.09 0.08 0.02 -0.17 13 1 0.34 0.18 0.04 0.19 0.15 0.03 -0.08 -0.06 -0.03 14 1 -0.18 -0.01 -0.02 0.05 -0.00 -0.00 0.01 -0.00 0.01 15 1 -0.11 0.50 -0.00 -0.05 0.11 0.00 0.01 -0.06 -0.00 16 1 0.24 0.09 0.01 0.16 0.07 0.01 -0.04 -0.01 0.00 17 1 -0.25 -0.25 0.02 0.29 0.36 0.16 -0.22 0.02 0.38 18 5 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.02 -0.03 19 1 0.12 -0.10 -0.04 -0.34 0.21 0.17 -0.15 -0.03 0.17 20 1 -0.25 0.20 0.06 0.20 -0.12 0.03 -0.10 0.17 0.21 31 32 33 A A A Frequencies -- 1182.9413 1184.6476 1208.9562 Red. masses -- 1.1223 1.1197 1.1480 Frc consts -- 0.9253 0.9258 0.9886 IR Inten -- 21.5585 19.4148 0.3802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.00 -0.02 -0.03 -0.00 -0.03 -0.04 -0.00 2 6 -0.01 0.05 -0.00 -0.01 0.05 -0.00 -0.01 -0.00 -0.00 3 6 0.03 -0.02 0.00 0.04 -0.00 0.00 -0.04 0.02 -0.00 4 6 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.04 0.03 0.00 5 6 0.03 0.00 0.00 -0.03 -0.00 -0.00 -0.04 -0.00 -0.00 6 6 0.01 -0.00 0.00 0.01 -0.01 0.00 0.05 -0.02 0.00 7 1 0.07 -0.02 0.01 0.20 -0.07 0.01 0.51 -0.18 0.03 8 6 0.00 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.02 0.00 9 6 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 10 1 -0.03 0.03 0.02 0.05 -0.05 -0.03 -0.02 -0.00 0.04 11 1 -0.09 0.05 0.02 0.06 -0.03 0.00 0.03 -0.01 0.02 12 1 -0.07 -0.01 0.02 0.04 0.01 -0.01 0.07 0.01 -0.00 13 1 -0.08 -0.07 -0.01 -0.09 -0.07 -0.01 0.40 0.33 0.04 14 1 0.26 -0.10 0.02 0.36 -0.11 0.02 -0.46 0.17 -0.03 15 1 -0.09 0.46 -0.00 -0.09 0.44 -0.01 -0.01 -0.04 -0.00 16 1 -0.30 -0.24 -0.02 -0.26 -0.24 -0.02 -0.31 -0.28 -0.02 17 1 0.05 -0.00 -0.19 -0.02 0.03 0.18 -0.01 -0.02 -0.01 18 5 -0.01 0.02 -0.05 0.01 -0.02 0.05 0.00 -0.00 -0.00 19 1 -0.11 -0.31 0.36 0.08 0.30 -0.33 0.00 -0.02 0.01 20 1 0.23 0.04 0.43 -0.20 -0.06 -0.41 -0.01 0.02 0.02 34 35 36 A A A Frequencies -- 1214.9036 1289.5943 1325.4233 Red. masses -- 2.2683 1.5949 4.1058 Frc consts -- 1.9726 1.5627 4.2497 IR Inten -- 1.3351 9.4145 1.6952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.00 -0.02 -0.03 -0.00 -0.15 -0.12 -0.01 2 6 0.02 0.00 0.00 -0.00 0.03 -0.00 -0.03 0.17 -0.00 3 6 -0.08 -0.06 -0.00 0.03 -0.01 0.00 0.16 -0.10 0.01 4 6 0.07 0.05 0.00 -0.02 -0.03 0.00 -0.10 -0.11 -0.01 5 6 0.25 -0.02 0.01 -0.05 0.07 -0.01 0.04 0.31 0.01 6 6 0.01 0.02 0.00 0.01 -0.03 0.00 0.18 -0.08 0.01 7 1 -0.34 0.15 -0.03 0.10 -0.06 0.00 0.01 -0.02 -0.00 8 6 -0.04 -0.13 0.02 0.04 -0.13 0.04 -0.12 0.00 -0.04 9 6 -0.05 0.07 -0.01 -0.04 0.13 -0.04 0.07 -0.04 0.03 10 1 0.14 -0.11 -0.24 0.08 -0.02 -0.16 0.10 -0.19 0.12 11 1 -0.20 0.05 -0.20 -0.33 0.15 -0.25 0.04 -0.00 0.14 12 1 -0.38 -0.08 0.03 0.72 -0.27 0.23 -0.45 0.07 -0.02 13 1 0.07 0.04 0.02 -0.04 -0.05 -0.00 -0.16 -0.16 -0.01 14 1 -0.35 0.03 -0.02 -0.05 0.02 -0.00 -0.47 0.11 -0.02 15 1 -0.01 0.12 0.00 0.01 -0.02 0.00 0.05 -0.23 0.00 16 1 -0.31 -0.16 -0.02 0.13 0.08 0.00 0.20 0.18 0.01 17 1 0.02 0.14 0.18 -0.02 0.10 0.14 0.08 0.01 -0.07 18 5 -0.01 -0.00 0.03 -0.01 0.01 0.01 0.01 -0.01 -0.00 19 1 0.01 0.15 -0.11 -0.01 0.02 -0.00 -0.03 0.05 -0.01 20 1 0.03 -0.13 -0.21 0.05 -0.04 0.02 0.03 -0.03 -0.04 37 38 39 A A A Frequencies -- 1363.3795 1437.9720 1485.2803 Red. masses -- 1.4836 1.5335 1.7763 Frc consts -- 1.6249 1.8682 2.3088 IR Inten -- 0.9156 2.2716 2.4412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.05 -0.05 -0.00 -0.12 -0.03 -0.01 2 6 0.02 -0.10 0.00 0.01 -0.01 0.00 0.03 -0.10 0.00 3 6 -0.03 -0.01 -0.00 0.07 0.01 0.00 0.10 0.03 0.01 4 6 0.10 0.06 0.01 -0.04 -0.00 -0.00 -0.08 0.02 -0.00 5 6 0.02 0.07 0.00 -0.05 -0.02 -0.00 0.03 -0.12 0.00 6 6 -0.10 0.01 -0.01 -0.01 0.04 -0.00 0.06 0.06 0.00 7 1 0.51 -0.20 0.03 0.14 -0.01 0.01 -0.10 0.13 -0.01 8 6 -0.05 -0.01 -0.02 0.16 -0.03 0.05 -0.01 0.01 -0.00 9 6 0.03 -0.01 0.01 -0.03 -0.02 0.00 -0.04 0.04 -0.04 10 1 0.03 -0.04 0.03 -0.13 0.47 -0.28 0.03 -0.37 0.21 11 1 -0.01 0.00 0.02 -0.27 -0.04 -0.26 0.34 0.03 0.24 12 1 -0.03 -0.01 0.02 -0.52 0.11 -0.14 0.19 -0.03 0.04 13 1 -0.45 -0.41 -0.04 0.03 0.06 0.01 0.06 0.16 -0.00 14 1 -0.30 0.08 -0.02 -0.13 0.08 -0.01 -0.25 0.16 -0.01 15 1 -0.06 0.32 -0.00 -0.03 0.21 -0.00 -0.09 0.50 -0.00 16 1 0.20 0.16 0.01 0.23 0.19 0.01 0.23 0.29 0.01 17 1 0.03 -0.00 -0.04 -0.08 -0.01 0.08 0.01 0.01 -0.02 18 5 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.03 -0.00 -0.02 0.00 -0.01 0.01 20 1 0.01 -0.01 -0.00 -0.03 0.01 -0.03 0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 1528.8565 1545.4967 1621.9516 Red. masses -- 1.9454 2.1993 5.1731 Frc consts -- 2.6791 3.0951 8.0183 IR Inten -- 11.8340 10.4663 0.7976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 -0.00 0.09 0.06 0.01 -0.02 -0.20 -0.00 2 6 0.07 0.06 0.00 -0.07 0.04 -0.00 -0.07 0.34 -0.00 3 6 -0.12 0.05 -0.01 0.07 -0.07 0.00 0.11 -0.18 0.00 4 6 -0.01 -0.09 -0.00 0.05 0.06 0.00 0.04 0.19 0.00 5 6 0.08 0.06 0.00 -0.11 0.01 -0.01 0.07 -0.28 0.00 6 6 -0.10 0.05 -0.01 0.00 -0.05 0.00 -0.14 0.16 -0.01 7 1 0.42 -0.12 0.02 -0.14 -0.01 -0.01 0.32 0.01 0.02 8 6 0.06 -0.05 0.02 0.17 -0.06 0.05 -0.05 0.05 -0.02 9 6 -0.07 0.05 -0.06 -0.11 0.08 -0.09 0.02 -0.02 0.02 10 1 -0.00 -0.32 0.16 -0.03 -0.38 0.19 0.01 0.05 -0.02 11 1 0.31 0.04 0.20 0.43 0.06 0.27 -0.03 -0.02 -0.01 12 1 -0.25 0.01 -0.04 -0.32 0.03 -0.07 0.27 -0.02 0.04 13 1 0.25 0.11 0.01 -0.30 -0.22 -0.04 -0.28 -0.07 -0.02 14 1 0.42 -0.13 0.02 -0.23 0.02 -0.01 -0.24 -0.08 -0.01 15 1 0.12 -0.14 0.01 -0.05 -0.16 -0.00 0.09 -0.47 0.00 16 1 0.27 0.14 0.02 -0.22 -0.21 -0.01 0.24 -0.01 0.01 17 1 -0.02 0.01 0.01 -0.05 0.02 0.03 0.01 -0.01 -0.01 18 5 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 19 1 0.02 -0.01 -0.00 0.03 -0.01 -0.01 -0.01 -0.00 0.01 20 1 0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 43 44 45 A A A Frequencies -- 1642.5458 2325.3276 2561.9347 Red. masses -- 5.3251 1.0662 1.0452 Frc consts -- 8.4647 3.3969 4.0418 IR Inten -- 12.9321 15.4094 56.2287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.13 0.05 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.27 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.27 0.14 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.21 -0.05 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.29 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.34 0.20 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.03 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 10 1 -0.01 0.03 -0.01 -0.00 0.01 0.03 -0.00 0.00 0.00 11 1 -0.00 -0.00 0.01 -0.02 -0.00 0.03 -0.00 0.00 0.00 12 1 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 13 1 -0.29 -0.34 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.28 -0.19 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.15 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 0.21 0.27 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 17 1 -0.01 -0.00 0.02 -0.65 0.67 -0.34 -0.03 0.02 0.01 18 5 0.00 -0.00 -0.00 0.05 -0.05 0.02 -0.00 -0.02 0.06 19 1 -0.00 -0.00 -0.01 0.03 0.00 0.01 -0.39 -0.36 -0.37 20 1 -0.01 0.01 0.00 -0.01 -0.04 0.01 0.42 0.58 -0.24 46 47 48 A A A Frequencies -- 2664.4605 3149.0659 3154.9653 Red. masses -- 1.1332 1.0570 1.0864 Frc consts -- 4.7399 6.1758 6.3715 IR Inten -- 94.7549 2.4648 5.9601 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 -0.02 0.03 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 4 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.00 7 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.25 0.74 0.01 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.03 -0.04 0.04 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.53 -0.26 -0.26 0.02 0.01 0.01 11 1 0.00 -0.00 -0.00 0.19 0.69 -0.22 -0.00 -0.01 0.00 12 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.10 -0.00 13 1 0.00 -0.00 -0.00 0.07 -0.08 0.00 0.09 -0.11 0.00 14 1 0.00 0.00 0.00 0.01 0.04 0.00 0.07 0.22 0.01 15 1 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.25 -0.05 -0.01 16 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.31 -0.37 0.02 17 1 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 18 5 -0.07 -0.08 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 0.46 0.41 0.44 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.35 0.49 -0.21 -0.00 0.00 -0.00 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 3160.6883 3169.7694 3174.9066 Red. masses -- 1.0861 1.0897 1.0888 Frc consts -- 6.3925 6.4506 6.4666 IR Inten -- 1.2732 4.9162 8.5963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 -0.03 0.00 0.00 -0.00 0.00 2 6 0.03 0.01 0.00 -0.05 -0.01 -0.00 -0.02 -0.00 -0.00 3 6 -0.02 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.04 -0.00 -0.03 0.03 -0.00 -0.01 0.01 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.01 0.03 0.00 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 7 1 -0.12 -0.36 -0.01 0.11 0.32 0.01 0.05 0.16 0.00 8 6 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.08 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 10 1 0.06 0.03 0.03 0.05 0.03 0.03 -0.06 -0.03 -0.03 11 1 -0.02 -0.07 0.02 -0.00 -0.01 0.00 -0.03 -0.09 0.03 12 1 0.01 0.04 0.00 -0.05 -0.26 -0.01 0.19 0.93 0.02 13 1 0.37 -0.44 0.01 0.33 -0.40 0.00 0.10 -0.12 0.00 14 1 0.20 0.60 0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 15 1 -0.30 -0.06 -0.02 0.55 0.11 0.03 0.18 0.03 0.01 16 1 -0.01 0.02 -0.00 -0.31 0.36 -0.02 -0.02 0.02 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 5 -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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 3177.3285 3187.9254 3235.4118 Red. masses -- 1.0935 1.0973 1.1178 Frc consts -- 6.5041 6.5707 6.8938 IR Inten -- 28.4348 11.9622 0.3612 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.03 0.03 -0.00 -0.00 0.00 -0.00 2 6 0.01 0.01 0.00 -0.06 -0.01 -0.00 0.00 0.00 0.00 3 6 -0.02 -0.05 -0.00 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 4 6 0.03 -0.03 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 7 1 0.08 0.24 0.00 -0.05 -0.15 -0.00 0.00 0.01 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 -0.07 -0.01 10 1 -0.03 -0.02 -0.02 -0.01 -0.00 -0.00 0.62 0.29 0.31 11 1 0.00 0.01 -0.00 0.00 0.01 -0.00 0.15 0.59 -0.20 12 1 0.01 0.05 0.00 -0.01 -0.04 -0.00 0.02 0.13 0.00 13 1 -0.34 0.40 -0.01 -0.15 0.18 -0.00 -0.01 0.02 -0.00 14 1 0.18 0.53 0.02 0.15 0.45 0.01 0.00 0.00 -0.00 15 1 -0.12 -0.03 -0.01 0.67 0.13 0.04 -0.00 -0.00 -0.00 16 1 -0.37 0.43 -0.02 0.30 -0.36 0.02 0.00 -0.00 0.00 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 5 -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 0.00 -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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 5 and mass 11.00931 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 -- 453.890460 1677.736045 1929.871267 X 0.999990 -0.003808 0.002182 Y 0.003815 0.999987 -0.003314 Z -0.002170 0.003323 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19083 0.05163 0.04488 Rotational constants (GHZ): 3.97616 1.07570 0.93516 1 imaginary frequencies ignored. Zero-point vibrational energy 431418.2 (Joules/Mol) 103.11142 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.47 202.42 276.71 380.86 474.75 (Kelvin) 568.96 595.81 760.19 819.56 875.56 919.30 988.99 1017.14 1100.71 1116.89 1164.95 1216.45 1317.20 1372.21 1400.51 1427.61 1452.42 1467.41 1488.45 1511.51 1558.60 1591.09 1610.62 1650.41 1701.99 1704.44 1739.42 1747.98 1855.44 1906.99 1961.60 2068.92 2136.99 2199.68 2223.63 2333.63 2363.26 3345.63 3686.05 3833.56 4530.80 4539.29 4547.53 4560.59 4567.98 4571.47 4586.71 4655.04 Zero-point correction= 0.164318 (Hartree/Particle) Thermal correction to Energy= 0.172413 Thermal correction to Enthalpy= 0.173357 Thermal correction to Gibbs Free Energy= 0.131504 Sum of electronic and zero-point Energies= -336.205238 Sum of electronic and thermal Energies= -336.197144 Sum of electronic and thermal Enthalpies= -336.196200 Sum of electronic and thermal Free Energies= -336.238053 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.191 32.311 88.087 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.214 Rotational 0.889 2.981 28.776 Vibrational 106.413 26.349 19.097 Vibration 1 0.596 1.975 4.621 Vibration 2 0.615 1.913 2.795 Vibration 3 0.634 1.851 2.205 Vibration 4 0.671 1.738 1.630 Vibration 5 0.713 1.616 1.260 Vibration 6 0.762 1.480 0.980 Vibration 7 0.778 1.440 0.912 Vibration 8 0.883 1.187 0.591 Vibration 9 0.926 1.097 0.505 Vibration 10 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.325380D-60 -60.487609 -139.277867 Total V=0 0.124047D+16 15.093587 34.754268 Vib (Bot) 0.148642D-73 -73.827860 -169.994929 Vib (Bot) 1 0.374086D+01 0.572972 1.319316 Vib (Bot) 2 0.144505D+01 0.159882 0.368142 Vib (Bot) 3 0.103975D+01 0.016929 0.038979 Vib (Bot) 4 0.732036D+00 -0.135467 -0.311925 Vib (Bot) 5 0.566263D+00 -0.246982 -0.568697 Vib (Bot) 6 0.452217D+00 -0.344654 -0.793594 Vib (Bot) 7 0.425921D+00 -0.370671 -0.853501 Vib (Bot) 8 0.303150D+00 -0.518343 -1.193529 Vib (Bot) 9 0.270287D+00 -0.568175 -1.308272 Vib (Bot) 10 0.243213D+00 -0.614012 -1.413816 Vib (V=0) 0.566678D+02 1.753336 4.037206 Vib (V=0) 1 0.427413D+01 0.630848 1.452580 Vib (V=0) 2 0.202910D+01 0.307304 0.707595 Vib (V=0) 3 0.165372D+01 0.218463 0.503029 Vib (V=0) 4 0.138650D+01 0.141919 0.326780 Vib (V=0) 5 0.125542D+01 0.098788 0.227467 Vib (V=0) 6 0.117417D+01 0.069730 0.160558 Vib (V=0) 7 0.115682D+01 0.063265 0.145673 Vib (V=0) 8 0.108472D+01 0.035318 0.081324 Vib (V=0) 9 0.106838D+01 0.028725 0.066143 Vib (V=0) 10 0.105602D+01 0.023670 0.054502 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504433D+08 7.702803 17.736360 Rotational 0.433957D+06 5.637447 12.980702 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000223 -0.000000214 0.000000020 2 6 0.000000368 -0.000000366 0.000000031 3 6 -0.000000320 -0.000000181 0.000000053 4 6 0.000000409 0.000001527 -0.000000327 5 6 -0.000003268 0.000002202 -0.000002309 6 6 -0.000000294 -0.000001877 0.000000122 7 1 0.000000084 0.000000377 0.000000024 8 6 -0.000012975 0.000002833 -0.000003365 9 6 0.000015714 -0.000008035 0.000006041 10 1 -0.000001024 -0.000000921 -0.000000243 11 1 0.000003007 -0.000000558 -0.000000556 12 1 -0.000001540 0.000003042 -0.000000869 13 1 -0.000000523 -0.000000384 0.000000198 14 1 0.000000101 -0.000000613 -0.000000024 15 1 0.000000103 -0.000000500 0.000000063 16 1 0.000000011 -0.000000062 0.000000169 17 1 -0.000002161 -0.000001261 -0.000001393 18 5 0.000002868 0.000003697 0.000001065 19 1 -0.000000081 0.000000326 0.000001216 20 1 -0.000000256 0.000000967 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015714 RMS 0.000003221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021081 RMS 0.000002428 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03416 0.00204 0.00392 0.01585 0.01676 Eigenvalues --- 0.01731 0.01995 0.02120 0.02267 0.02385 Eigenvalues --- 0.02507 0.02592 0.02782 0.02875 0.02953 Eigenvalues --- 0.03445 0.05115 0.06591 0.07051 0.08778 Eigenvalues --- 0.10375 0.10853 0.10950 0.11587 0.12045 Eigenvalues --- 0.12356 0.12817 0.12958 0.13467 0.14111 Eigenvalues --- 0.18977 0.19431 0.19574 0.19792 0.20752 Eigenvalues --- 0.23805 0.24324 0.28352 0.30164 0.34057 Eigenvalues --- 0.35162 0.35471 0.35547 0.35642 0.35696 Eigenvalues --- 0.35771 0.36138 0.36210 0.40843 0.41496 Eigenvalues --- 0.45761 0.46048 0.50421 0.53569 Eigenvectors required to have negative eigenvalues: R15 A28 A29 A30 D44 1 0.50693 0.45085 -0.26414 -0.24367 -0.22313 D34 D39 D31 D41 R13 1 -0.21655 0.20315 0.20068 -0.18986 -0.16593 Angle between quadratic step and forces= 79.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029637 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62561 -0.00000 0.00000 -0.00000 -0.00000 2.62561 R2 2.62858 -0.00000 0.00000 0.00000 0.00000 2.62858 R3 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R4 2.63208 -0.00000 0.00000 0.00000 0.00000 2.63208 R5 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R6 2.62296 0.00000 0.00000 -0.00000 -0.00000 2.62296 R7 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R8 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R9 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R10 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R11 2.80745 0.00000 0.00000 0.00000 0.00000 2.80745 R12 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R13 2.64328 0.00002 0.00000 0.00002 0.00002 2.64331 R14 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R15 3.38492 0.00000 0.00000 0.00010 0.00010 3.38502 R16 2.04248 -0.00000 0.00000 -0.00000 -0.00000 2.04248 R17 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 R18 2.33824 -0.00000 0.00000 -0.00003 -0.00003 2.33822 R19 2.24596 0.00000 0.00000 0.00000 0.00000 2.24596 R20 2.24987 0.00000 0.00000 0.00000 0.00000 2.24987 A1 2.09690 -0.00000 0.00000 -0.00000 -0.00000 2.09690 A2 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A3 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A4 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A5 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A6 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A7 2.10184 0.00000 0.00000 -0.00000 -0.00000 2.10184 A8 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A9 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A10 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A11 2.07817 -0.00000 0.00000 0.00001 0.00001 2.07818 A12 2.09645 0.00000 0.00000 -0.00001 -0.00001 2.09644 A13 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 A14 2.15086 0.00000 0.00000 0.00000 0.00000 2.15086 A15 2.06872 -0.00000 0.00000 -0.00001 -0.00001 2.06871 A16 2.11290 0.00000 0.00000 -0.00000 -0.00000 2.11290 A17 2.08742 -0.00000 0.00000 0.00000 0.00000 2.08742 A18 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A19 2.16664 0.00000 0.00000 0.00003 0.00003 2.16667 A20 1.99593 -0.00000 0.00000 -0.00002 -0.00002 1.99591 A21 2.03864 0.00000 0.00000 0.00002 0.00002 2.03867 A22 2.03200 -0.00000 0.00000 0.00000 0.00000 2.03200 A23 1.20334 -0.00000 0.00000 -0.00001 -0.00001 1.20333 A24 1.84853 0.00000 0.00000 -0.00002 -0.00002 1.84850 A25 2.09692 -0.00000 0.00000 -0.00001 -0.00001 2.09691 A26 2.10427 0.00000 0.00000 0.00002 0.00002 2.10429 A27 2.01587 -0.00000 0.00000 0.00000 0.00000 2.01588 A28 1.93052 -0.00000 0.00000 0.00004 0.00004 1.93056 A29 1.82355 0.00000 0.00000 -0.00002 -0.00002 1.82353 A30 1.86157 0.00000 0.00000 -0.00006 -0.00006 1.86151 A31 1.82231 0.00000 0.00000 0.00005 0.00005 1.82236 A32 1.85985 0.00000 0.00000 0.00001 0.00001 1.85986 A33 2.16173 -0.00000 0.00000 -0.00001 -0.00001 2.16173 D1 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D2 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D3 -3.13602 -0.00000 0.00000 0.00000 0.00000 -3.13602 D4 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D5 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D6 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D7 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D8 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D9 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00219 D10 3.13160 0.00000 0.00000 -0.00001 -0.00001 3.13159 D11 -3.13783 -0.00000 0.00000 0.00001 0.00001 -3.13782 D12 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D13 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D14 3.11320 0.00000 0.00000 -0.00001 -0.00001 3.11319 D15 -3.13900 -0.00000 0.00000 0.00000 0.00000 -3.13900 D16 -0.02063 0.00000 0.00000 0.00000 0.00000 -0.02063 D17 0.01038 -0.00000 0.00000 0.00001 0.00001 0.01038 D18 -3.10977 0.00000 0.00000 0.00005 0.00005 -3.10972 D19 -3.10776 -0.00000 0.00000 0.00001 0.00001 -3.10775 D20 0.05528 0.00000 0.00000 0.00005 0.00005 0.05533 D21 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D22 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D23 3.11271 -0.00000 0.00000 -0.00004 -0.00004 3.11266 D24 -0.02775 -0.00000 0.00000 -0.00004 -0.00004 -0.02779 D25 0.44326 0.00000 0.00000 0.00046 0.00046 0.44371 D26 3.12746 0.00000 0.00000 0.00048 0.00048 3.12794 D27 -0.98334 0.00000 0.00000 0.00045 0.00045 -0.98289 D28 -2.67683 0.00000 0.00000 0.00050 0.00050 -2.67633 D29 0.00737 0.00000 0.00000 0.00052 0.00052 0.00790 D30 2.17976 0.00000 0.00000 0.00049 0.00049 2.18025 D31 2.66800 -0.00000 0.00000 -0.00004 -0.00004 2.66795 D32 -0.07390 -0.00000 0.00000 -0.00007 -0.00007 -0.07397 D33 -0.00769 -0.00000 0.00000 -0.00006 -0.00006 -0.00775 D34 -2.74958 -0.00000 0.00000 -0.00009 -0.00009 -2.74967 D35 -1.71568 -0.00000 0.00000 -0.00003 -0.00003 -1.71571 D36 1.82561 -0.00000 0.00000 -0.00006 -0.00006 1.82555 D37 1.97820 0.00000 0.00000 0.00013 0.00013 1.97834 D38 0.02652 0.00000 0.00000 0.00007 0.00007 0.02659 D39 -2.28922 0.00000 0.00000 0.00013 0.00013 -2.28909 D40 -0.09240 -0.00000 0.00000 0.00011 0.00011 -0.09229 D41 -2.04408 -0.00000 0.00000 0.00004 0.00004 -2.04404 D42 1.92337 -0.00000 0.00000 0.00010 0.00010 1.92347 D43 -2.05961 -0.00000 0.00000 0.00010 0.00010 -2.05951 D44 2.27189 0.00000 0.00000 0.00003 0.00003 2.27192 D45 -0.04384 -0.00000 0.00000 0.00009 0.00009 -0.04375 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-2.708768D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,6) 1.391 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3928 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.388 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3987 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0837 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4856 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3988 -DE/DX = 0.0 ! ! R14 R(8,12) 1.082 -DE/DX = 0.0 ! ! R15 R(8,18) 1.7912 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0808 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0821 -DE/DX = 0.0 ! ! R18 R(17,18) 1.2373 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1885 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1906 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1437 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1744 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.6818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.343 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.3776 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2785 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4267 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.988 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.5839 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7985 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.0703 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.1178 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.2251 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.235 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.5288 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.0603 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6002 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.3394 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.1391 -DE/DX = 0.0 ! ! A20 A(5,8,12) 114.3586 -DE/DX = 0.0 ! ! A21 A(5,8,18) 116.8057 -DE/DX = 0.0 ! ! A22 A(9,8,12) 116.4251 -DE/DX = 0.0 ! ! A23 A(9,8,18) 68.9463 -DE/DX = 0.0 ! ! A24 A(12,8,18) 105.9128 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.1448 -DE/DX = 0.0 ! ! A26 A(8,9,11) 120.5658 -DE/DX = 0.0 ! ! A27 A(10,9,11) 115.5011 -DE/DX = 0.0 ! ! A28 A(8,18,17) 110.6107 -DE/DX = 0.0 ! ! A29 A(8,18,19) 104.4815 -DE/DX = 0.0 ! ! A30 A(8,18,20) 106.6603 -DE/DX = 0.0 ! ! A31 A(17,18,19) 104.4106 -DE/DX = 0.0 ! ! A32 A(17,18,20) 106.5616 -DE/DX = 0.0 ! ! A33 A(19,18,20) 123.8582 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2353 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.8935 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.6807 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.0226 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0753 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9898 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.9917 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) -0.0733 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1258 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.4274 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.7843 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.2311 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2966 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 178.3733 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.8516 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -1.1817 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.5945 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.1766 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -178.0615 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 3.1674 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.4852 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.5797 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.3449 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -1.5902 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 25.3967 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 179.1901 -DE/DX = 0.0 ! ! D27 D(4,5,8,18) -56.3411 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -153.3709 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) 0.4225 -DE/DX = 0.0 ! ! D30 D(6,5,8,18) 124.8913 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 152.8649 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) -4.2339 -DE/DX = 0.0 ! ! D33 D(12,8,9,10) -0.4405 -DE/DX = 0.0 ! ! D34 D(12,8,9,11) -157.5392 -DE/DX = 0.0 ! ! D35 D(18,8,9,10) -98.3013 -DE/DX = 0.0 ! ! D36 D(18,8,9,11) 104.5999 -DE/DX = 0.0 ! ! D37 D(5,8,18,17) 113.3427 -DE/DX = 0.0 ! ! D38 D(5,8,18,19) 1.5193 -DE/DX = 0.0 ! ! D39 D(5,8,18,20) -131.1625 -DE/DX = 0.0 ! ! D40 D(9,8,18,17) -5.2939 -DE/DX = 0.0 ! ! D41 D(9,8,18,19) -117.1173 -DE/DX = 0.0 ! ! D42 D(9,8,18,20) 110.2009 -DE/DX = 0.0 ! ! D43 D(12,8,18,17) -118.007 -DE/DX = 0.0 ! ! D44 D(12,8,18,19) 130.1697 -DE/DX = 0.0 ! ! D45 D(12,8,18,20) -2.5121 -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 0.892388D+00 0.226822D+01 0.756598D+01 x -0.129502D+00 -0.329162D+00 -0.109797D+01 y -0.882803D+00 -0.224386D+01 -0.748472D+01 z 0.156040D-01 0.396614D-01 0.132296D+00 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 0.113282D+03 0.167866D+02 0.186777D+02 aniso 0.645032D+02 0.955839D+01 0.106351D+02 xx 0.150659D+03 0.223254D+02 0.248403D+02 yx 0.759189D+00 0.112500D+00 0.125173D+00 yy 0.793978D+02 0.117655D+02 0.130909D+02 zx -0.102156D+02 -0.151379D+01 -0.168432D+01 zy -0.180409D+01 -0.267339D+00 -0.297455D+00 zz 0.109789D+03 0.162690D+02 0.181017D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07561532 -0.03793683 -0.19514794 6 0.40583397 2.56288066 -0.05188100 6 2.84089606 3.55963367 -0.12114943 6 4.92005369 1.97375726 -0.32619365 6 4.61451374 -0.64855109 -0.45521957 6 2.16185096 -1.62432269 -0.39622113 1 1.88480791 -3.65206628 -0.50726505 6 6.76844003 -2.44328629 -0.60114915 6 9.19608396 -1.92405422 0.30652837 1 10.41258589 -3.44886500 0.91217897 1 9.64980571 -0.08083193 1.06683538 1 6.22236830 -4.41275397 -0.66396019 1 6.79276377 2.79628874 -0.42708841 1 3.12036730 5.58631544 -0.02848721 1 -1.21398801 3.80517810 0.10159378 1 -1.80805059 -0.84018619 -0.15339442 1 11.04437950 -1.34954828 -2.33821142 5 8.95158184 -2.00377851 -3.15034419 1 8.18514721 -0.19608159 -4.24082822 1 9.23721313 -4.01875061 -4.10962588 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.892388D+00 0.226822D+01 0.756598D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.892388D+00 0.226822D+01 0.756598D+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 0.113282D+03 0.167866D+02 0.186777D+02 aniso 0.645032D+02 0.955839D+01 0.106351D+02 xx 0.145340D+03 0.215372D+02 0.239634D+02 yx -0.148857D+02 -0.220583D+01 -0.245432D+01 yy 0.113265D+03 0.167842D+02 0.186749D+02 zx -0.104665D+02 -0.155098D+01 -0.172569D+01 zy 0.534265D+01 0.791699D+00 0.880884D+00 zz 0.812400D+02 0.120385D+02 0.133947D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\01-Sep -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H11B anti-Markovnikov BH3 styrene TS\\0,1\C,0.05700430 41,0.0957464937,-0.0158586299\C,0.0229442903,0.0486432646,1.3723372511 \C,1.2157517834,-0.0767646815,2.0804873046\C,2.4273750198,-0.156705681 6,1.4080596266\C,2.474735102,-0.1193343633,0.0106403499\C,1.2720286301 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WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 54 minutes 26.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 25.6 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 1 17:12:50 2026.