Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262231/Gau-202785.inp" -scrdir="/scratch/webmo-1704971/262231/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 202786. 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 23-May-2025 ****************************************** %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; -------------------------- C6H15B anti-Markovnikov TS -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 3 A4 4 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 7 B9 1 A8 2 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 B 3 B18 2 A17 1 D16 0 H 19 B19 3 A18 2 D17 0 H 19 B20 20 A19 3 D18 0 H 19 B21 20 A20 21 D19 0 Variables: B1 1.54116 B2 1.45897 B3 1.08237 B4 1.0851 B5 1.08682 B6 1.541 B7 1.09341 B8 1.09353 B9 1.0934 B10 1.53484 B11 1.09324 B12 1.09377 B13 1.08851 B14 1.53821 B15 1.09316 B16 1.09209 B17 1.0931 B18 2.10877 B19 1.27587 B20 1.19095 B21 1.19164 A1 123.9415 A2 118.83137 A3 118.25272 A4 109.55294 A5 108.562 A6 111.059 A7 111.22289 A8 111.2235 A9 114.35991 A10 109.61759 A11 112.07279 A12 111.82297 A13 107.1687 A14 110.76224 A15 110.93316 A16 111.20676 A17 64.36857 A18 54.37255 A19 104.44706 A20 106.87602 D1 -19.18432 D2 129.63072 D3 -152.48073 D4 -65.60549 D5 -175.16619 D6 -55.2202 D7 64.91996 D8 56.06425 D9 179.34956 D10 -61.80883 D11 59.43982 D12 176.76981 D13 176.50111 D14 -63.39053 D15 56.66267 D16 -120.2552 D17 -167.4552 D18 104.61394 D19 124.34539 Add virtual bond connecting atoms H20 and C3 Dist= 3.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5412 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5348 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5382 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.459 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0868 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0824 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0851 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.7147 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0934 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0934 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0932 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0938 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0932 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0921 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0931 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2759 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.191 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.1916 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 108.562 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 114.3599 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.1687 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 108.7899 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 109.0264 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 108.8253 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.9415 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 110.4413 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 109.5529 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.8314 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 118.2527 calculate D2E/DX2 analytically ! ! A12 A(2,3,20) 100.8224 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 115.5882 calculate D2E/DX2 analytically ! ! A14 A(4,3,20) 100.7274 calculate D2E/DX2 analytically ! ! A15 A(5,3,20) 95.5851 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 111.059 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 111.2229 calculate D2E/DX2 analytically ! ! A18 A(1,7,10) 111.2235 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 107.7084 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 107.6827 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 107.7745 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 109.6176 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 112.0728 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 111.823 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.1527 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.133 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.8537 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 110.7622 calculate D2E/DX2 analytically ! ! A29 A(1,15,17) 110.9332 calculate D2E/DX2 analytically ! ! A30 A(1,15,18) 111.2068 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.1466 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.7887 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 107.8685 calculate D2E/DX2 analytically ! ! A34 A(20,19,21) 104.4471 calculate D2E/DX2 analytically ! ! A35 A(20,19,22) 106.876 calculate D2E/DX2 analytically ! ! A36 A(21,19,22) 116.7685 calculate D2E/DX2 analytically ! ! A37 A(3,20,19) 88.4133 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -65.6055 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 67.3457 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 56.0643 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,6) -170.9845 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 176.7698 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,6) -50.279 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -175.1662 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -55.2202 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 64.92 calculate D2E/DX2 analytically ! ! D10 D(11,1,7,8) 59.8151 calculate D2E/DX2 analytically ! ! D11 D(11,1,7,9) 179.761 calculate D2E/DX2 analytically ! ! D12 D(11,1,7,10) -60.0988 calculate D2E/DX2 analytically ! ! D13 D(15,1,7,8) -58.7315 calculate D2E/DX2 analytically ! ! D14 D(15,1,7,9) 61.2145 calculate D2E/DX2 analytically ! ! D15 D(15,1,7,10) -178.6454 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) 179.3496 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -61.8088 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) 59.4398 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) -59.1059 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) 59.7357 calculate D2E/DX2 analytically ! ! D21 D(7,1,11,14) -179.0156 calculate D2E/DX2 analytically ! ! D22 D(15,1,11,12) 59.5671 calculate D2E/DX2 analytically ! ! D23 D(15,1,11,13) 178.4087 calculate D2E/DX2 analytically ! ! D24 D(15,1,11,14) -60.3426 calculate D2E/DX2 analytically ! ! D25 D(2,1,15,16) 176.5011 calculate D2E/DX2 analytically ! ! D26 D(2,1,15,17) -63.3905 calculate D2E/DX2 analytically ! ! D27 D(2,1,15,18) 56.6627 calculate D2E/DX2 analytically ! ! D28 D(7,1,15,16) 59.1804 calculate D2E/DX2 analytically ! ! D29 D(7,1,15,17) 179.2887 calculate D2E/DX2 analytically ! ! D30 D(7,1,15,18) -60.6581 calculate D2E/DX2 analytically ! ! D31 D(11,1,15,16) -59.3441 calculate D2E/DX2 analytically ! ! D32 D(11,1,15,17) 60.7643 calculate D2E/DX2 analytically ! ! D33 D(11,1,15,18) -179.1825 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,4) -19.1843 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,5) 129.6307 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,20) -127.9411 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,4) -152.4807 calculate D2E/DX2 analytically ! ! D38 D(6,2,3,5) -3.6657 calculate D2E/DX2 analytically ! ! D39 D(6,2,3,20) 98.7625 calculate D2E/DX2 analytically ! ! D40 D(2,3,20,19) 11.5004 calculate D2E/DX2 analytically ! ! D41 D(4,3,20,19) -110.9055 calculate D2E/DX2 analytically ! ! D42 D(5,3,20,19) 131.6942 calculate D2E/DX2 analytically ! ! D43 D(21,19,20,3) 104.6139 calculate D2E/DX2 analytically ! ! D44 D(22,19,20,3) -131.0407 calculate D2E/DX2 analytically ! ! D45 D(20,19,21,22) 117.7572 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= 113 maximum allowed number of steps= 132. 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 1.541160 3 6 0 1.210377 0.000000 2.355773 4 1 0 2.143423 -0.311588 1.904251 5 1 0 1.296097 0.736150 3.148344 6 1 0 -0.693900 0.745388 1.920729 7 6 0 0.603352 1.330421 -0.490549 8 1 0 0.545197 1.410370 -1.579484 9 1 0 0.072283 2.186557 -0.065339 10 1 0 1.655854 1.416129 -0.206986 11 6 0 0.780560 -1.160032 -0.633070 12 1 0 0.720419 -1.091594 -1.722502 13 1 0 1.841042 -1.135813 -0.366392 14 1 0 0.382729 -2.127448 -0.331930 15 6 0 -1.467331 -0.082812 -0.454058 16 1 0 -1.539816 -0.024422 -1.543244 17 1 0 -1.922793 -1.021938 -0.132723 18 1 0 -2.057557 0.736623 -0.035681 19 5 0 -0.081273 -1.642290 2.641169 20 1 0 0.899290 -1.328246 3.394635 21 1 0 0.308555 -2.582335 2.022522 22 1 0 -1.020870 -1.819932 3.352223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541160 0.000000 3 C 2.648524 1.458975 0.000000 4 H 2.884012 2.196175 1.082374 0.000000 5 H 3.483368 2.191991 1.085096 1.833980 0.000000 6 H 2.174006 1.086818 2.090726 3.027849 2.338207 7 C 1.541004 2.502378 3.200008 3.286804 3.751612 8 H 2.186585 3.467680 4.232949 4.201890 4.834333 9 H 2.188726 2.714239 3.455152 3.796003 3.732179 10 H 2.188634 2.793437 2.961690 2.771291 3.442388 11 C 1.534838 2.585000 3.234749 3.002541 4.261499 12 H 2.162775 3.515974 4.250172 3.973247 5.234233 13 H 2.194026 2.884140 3.016288 2.434461 4.019276 14 H 2.186937 2.860242 3.526299 3.376077 4.598559 15 C 1.538209 2.478067 3.882285 4.318740 4.613517 16 H 2.180191 3.447489 4.771425 5.053112 5.534607 17 H 2.181537 2.746520 4.129616 4.603040 4.921131 18 H 2.185732 2.694918 4.115952 4.744504 4.624393 19 B 3.111189 1.978318 2.108774 2.695012 2.794880 20 H 3.754532 2.451190 1.714715 2.191507 2.116565 21 H 3.294579 2.644876 2.755502 2.921818 3.640749 22 H 3.948636 2.763019 3.046888 3.792686 3.455931 6 7 8 9 10 6 H 0.000000 7 C 2.799891 0.000000 8 H 3.772142 1.093413 0.000000 9 H 2.570695 1.093529 1.765997 0.000000 10 H 3.240125 1.093395 1.765599 1.766726 0.000000 11 C 3.510919 2.500815 2.749193 3.467511 2.753959 12 H 4.318326 2.719847 2.512166 3.729951 3.075792 13 H 3.898175 2.762174 3.103845 3.775882 2.563613 14 H 3.806152 3.468530 3.754856 4.333369 3.767412 15 C 2.631298 2.507248 2.747080 2.769756 3.473061 16 H 3.647916 2.745348 2.531249 3.109902 3.751410 17 H 2.974943 3.470309 3.755025 3.778797 4.330866 18 H 2.384781 2.764044 3.100256 2.576704 3.778954 19 B 2.568141 4.371885 5.246437 4.691357 4.525873 20 H 3.001768 4.717070 5.689223 5.000920 4.590823 21 H 3.476926 4.659623 5.382577 5.211268 4.772173 22 H 2.955833 5.227783 6.099930 5.378351 5.504989 11 12 13 14 15 11 C 0.000000 12 H 1.093235 0.000000 13 H 1.093767 1.759769 0.000000 14 H 1.088508 1.766557 1.763861 0.000000 15 C 2.499093 2.722654 3.473015 2.760104 0.000000 16 H 2.739010 2.505924 3.748383 3.096156 1.093156 17 H 2.752732 3.085258 3.772800 2.564618 1.092089 18 H 3.465412 3.728926 4.337564 3.774342 1.093105 19 B 3.419937 4.470750 3.605168 3.047949 3.732768 20 H 4.032964 5.125728 3.881913 3.846146 4.686624 21 H 3.049246 4.051808 3.185569 2.399139 3.941425 22 H 4.423028 5.414370 4.742009 3.954445 4.207694 16 17 18 19 20 16 H 0.000000 17 H 1.769542 0.000000 18 H 1.766349 1.766385 0.000000 19 B 4.717431 3.386814 4.090287 0.000000 20 H 5.659668 4.527718 4.977319 1.275868 0.000000 21 H 4.761731 3.472583 4.566198 1.190955 1.950487 22 H 5.240110 3.687155 4.369049 1.191636 1.982566 21 22 21 H 0.000000 22 H 2.028973 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709172 -0.040752 -0.003598 2 6 0 -0.713501 0.156764 -0.562314 3 6 0 -1.687571 1.086321 -0.000425 4 1 0 -1.547253 1.440110 1.012826 5 1 0 -2.186180 1.776575 -0.673011 6 1 0 -0.684691 0.269247 -1.642911 7 6 0 1.500869 1.265990 -0.204433 8 1 0 2.543771 1.144371 0.100718 9 1 0 1.495094 1.575099 -1.253348 10 1 0 1.074951 2.081592 0.386245 11 6 0 0.758358 -0.425308 1.481469 12 1 0 1.798194 -0.556634 1.792367 13 1 0 0.325784 0.349282 2.121170 14 1 0 0.226462 -1.354745 1.676613 15 6 0 1.369571 -1.158923 -0.828010 16 1 0 2.408049 -1.305871 -0.519856 17 1 0 0.839167 -2.104684 -0.698140 18 1 0 1.368556 -0.917453 -1.894110 19 5 0 -2.268980 -0.940585 -0.023749 20 1 0 -3.038317 0.050665 0.207299 21 1 0 -2.087078 -1.431214 1.046096 22 1 0 -2.812993 -1.617964 -0.839349 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3484073 1.8564610 1.6853953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.5034902243 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.06D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 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) = -262.523859677 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 279 NOA= 28 NOB= 28 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.64194924D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=780848578. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.02D-14 1.45D-09 XBig12= 9.74D-02 1.65D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.02D-14 1.45D-09 XBig12= 7.34D-03 1.33D-02. 63 vectors produced by pass 2 Test12= 1.02D-14 1.45D-09 XBig12= 6.09D-05 1.08D-03. 63 vectors produced by pass 3 Test12= 1.02D-14 1.45D-09 XBig12= 2.47D-07 5.67D-05. 63 vectors produced by pass 4 Test12= 1.02D-14 1.45D-09 XBig12= 4.03D-10 2.02D-06. 37 vectors produced by pass 5 Test12= 1.02D-14 1.45D-09 XBig12= 4.37D-13 7.56D-08. 5 vectors produced by pass 6 Test12= 1.02D-14 1.45D-09 XBig12= 4.50D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 357 with 69 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24598 -10.19402 -10.18793 -10.16405 -10.15714 Alpha occ. eigenvalues -- -10.15629 -6.72143 -0.83741 -0.77311 -0.69142 Alpha occ. eigenvalues -- -0.68910 -0.62674 -0.54320 -0.51372 -0.48920 Alpha occ. eigenvalues -- -0.46274 -0.44186 -0.43557 -0.40724 -0.39588 Alpha occ. eigenvalues -- -0.38106 -0.36976 -0.35273 -0.33929 -0.33476 Alpha occ. eigenvalues -- -0.32926 -0.31357 -0.26211 Alpha virt. eigenvalues -- -0.05144 -0.00268 0.01199 0.01649 0.02320 Alpha virt. eigenvalues -- 0.03838 0.04274 0.04519 0.05004 0.05163 Alpha virt. eigenvalues -- 0.06759 0.06913 0.07399 0.08347 0.08470 Alpha virt. eigenvalues -- 0.08567 0.09619 0.10069 0.10926 0.11695 Alpha virt. eigenvalues -- 0.11999 0.12570 0.12646 0.13772 0.14907 Alpha virt. eigenvalues -- 0.15049 0.16637 0.17059 0.18489 0.19173 Alpha virt. eigenvalues -- 0.19684 0.20104 0.20192 0.21784 0.22029 Alpha virt. eigenvalues -- 0.22511 0.22944 0.24313 0.24651 0.25201 Alpha virt. eigenvalues -- 0.26006 0.26399 0.27027 0.27316 0.27675 Alpha virt. eigenvalues -- 0.28612 0.30993 0.31157 0.32665 0.33526 Alpha virt. eigenvalues -- 0.35522 0.37372 0.38613 0.39454 0.42541 Alpha virt. eigenvalues -- 0.42985 0.43770 0.44498 0.46820 0.47487 Alpha virt. eigenvalues -- 0.49468 0.50286 0.51138 0.51953 0.53762 Alpha virt. eigenvalues -- 0.54505 0.55660 0.57023 0.58002 0.58177 Alpha virt. eigenvalues -- 0.59107 0.59679 0.60167 0.61576 0.62618 Alpha virt. eigenvalues -- 0.63595 0.64171 0.64389 0.64931 0.65687 Alpha virt. eigenvalues -- 0.66312 0.67694 0.68546 0.69408 0.71282 Alpha virt. eigenvalues -- 0.72007 0.74128 0.75890 0.76642 0.77358 Alpha virt. eigenvalues -- 0.78868 0.81963 0.83363 0.83892 0.86450 Alpha virt. eigenvalues -- 0.88147 0.89309 0.92415 0.94654 0.97787 Alpha virt. eigenvalues -- 0.99456 1.01840 1.02364 1.03844 1.07145 Alpha virt. eigenvalues -- 1.08006 1.09878 1.12338 1.13631 1.15329 Alpha virt. eigenvalues -- 1.18250 1.19559 1.19921 1.22536 1.25055 Alpha virt. eigenvalues -- 1.25233 1.27840 1.30175 1.33016 1.36263 Alpha virt. eigenvalues -- 1.36850 1.38244 1.40233 1.43398 1.47237 Alpha virt. eigenvalues -- 1.47480 1.48827 1.50224 1.51092 1.53125 Alpha virt. eigenvalues -- 1.54551 1.60285 1.62552 1.69609 1.72323 Alpha virt. eigenvalues -- 1.78514 1.79107 1.80333 1.84787 1.85371 Alpha virt. eigenvalues -- 1.87109 1.87295 1.90300 1.91543 1.92686 Alpha virt. eigenvalues -- 1.96968 1.98273 1.99941 2.03697 2.05006 Alpha virt. eigenvalues -- 2.07923 2.09325 2.12190 2.12677 2.16576 Alpha virt. eigenvalues -- 2.19605 2.21196 2.23083 2.24482 2.26162 Alpha virt. eigenvalues -- 2.28124 2.28532 2.30325 2.31739 2.32750 Alpha virt. eigenvalues -- 2.35530 2.36241 2.37887 2.39870 2.40585 Alpha virt. eigenvalues -- 2.41541 2.42192 2.43770 2.44703 2.46780 Alpha virt. eigenvalues -- 2.50629 2.52602 2.54327 2.58435 2.65060 Alpha virt. eigenvalues -- 2.67035 2.70245 2.71582 2.72831 2.73919 Alpha virt. eigenvalues -- 2.76704 2.78560 2.79783 2.82793 2.87761 Alpha virt. eigenvalues -- 2.91301 2.93974 2.96527 3.02034 3.05056 Alpha virt. eigenvalues -- 3.09299 3.12939 3.14668 3.16877 3.20777 Alpha virt. eigenvalues -- 3.22442 3.23633 3.24984 3.26836 3.28759 Alpha virt. eigenvalues -- 3.29526 3.31651 3.33418 3.40595 3.42155 Alpha virt. eigenvalues -- 3.43971 3.51305 3.54436 3.57067 3.58219 Alpha virt. eigenvalues -- 3.59059 3.60551 3.62808 3.64988 3.66050 Alpha virt. eigenvalues -- 3.67056 3.68197 3.69965 3.73719 3.77616 Alpha virt. eigenvalues -- 3.82519 3.86105 3.88105 3.90717 3.94615 Alpha virt. eigenvalues -- 3.95829 4.03475 4.14370 4.15201 4.22468 Alpha virt. eigenvalues -- 4.23337 4.24158 4.29507 4.30760 4.35985 Alpha virt. eigenvalues -- 4.45921 4.50862 4.52132 4.65451 14.72222 Alpha virt. eigenvalues -- 23.74985 23.89378 23.94461 24.05088 24.06149 Alpha virt. eigenvalues -- 24.07430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.371874 -0.337935 0.219985 0.057882 -0.019001 -0.005979 2 C -0.337935 5.799179 0.053325 -0.079642 -0.026005 0.406698 3 C 0.219985 0.053325 5.434666 0.409741 0.412157 -0.080539 4 H 0.057882 -0.079642 0.409741 0.526227 -0.032371 0.007337 5 H -0.019001 -0.026005 0.412157 -0.032371 0.534278 -0.010856 6 H -0.005979 0.406698 -0.080539 0.007337 -0.010856 0.601673 7 C 0.185319 0.051770 -0.001105 -0.016837 0.003806 -0.016203 8 H -0.047841 0.031597 0.003046 -0.000145 0.000033 -0.000167 9 H -0.012037 0.000724 -0.008579 0.000151 0.000125 0.001891 10 H 0.012764 -0.038381 0.011342 -0.000521 -0.000145 -0.000342 11 C 0.025705 0.129367 -0.087566 -0.006893 0.007388 0.004916 12 H -0.024524 0.029145 0.003307 -0.000329 0.000027 -0.000284 13 H 0.016973 -0.005917 -0.014893 0.000459 0.000157 -0.000266 14 H -0.033730 -0.006024 -0.001993 0.000043 -0.000027 0.000065 15 C 0.100467 0.051397 -0.104525 0.001880 0.001403 0.000166 16 H -0.036380 0.034025 -0.001515 0.000004 0.000022 -0.000140 17 H -0.037549 -0.008931 -0.001665 0.000028 -0.000006 0.000033 18 H 0.026173 -0.037707 0.006890 0.000016 -0.000008 0.003478 19 B -0.024729 0.192230 0.012398 -0.004837 -0.007969 0.002784 20 H 0.012022 -0.110901 0.143485 -0.014510 -0.020912 0.002654 21 H -0.011238 0.027840 -0.056180 -0.000522 0.000858 0.000868 22 H -0.009540 -0.007324 -0.008200 0.000430 0.000385 -0.002299 7 8 9 10 11 12 1 C 0.185319 -0.047841 -0.012037 0.012764 0.025705 -0.024524 2 C 0.051770 0.031597 0.000724 -0.038381 0.129367 0.029145 3 C -0.001105 0.003046 -0.008579 0.011342 -0.087566 0.003307 4 H -0.016837 -0.000145 0.000151 -0.000521 -0.006893 -0.000329 5 H 0.003806 0.000033 0.000125 -0.000145 0.007388 0.000027 6 H -0.016203 -0.000167 0.001891 -0.000342 0.004916 -0.000284 7 C 5.278869 0.426232 0.388076 0.390972 -0.066270 -0.014125 8 H 0.426232 0.556769 -0.029641 -0.030464 -0.019958 0.001889 9 H 0.388076 -0.029641 0.562450 -0.031262 0.028172 0.000118 10 H 0.390972 -0.030464 -0.031262 0.573024 -0.027721 -0.000084 11 C -0.066270 -0.019958 0.028172 -0.027721 5.453498 0.415041 12 H -0.014125 0.001889 0.000118 -0.000084 0.415041 0.561886 13 H -0.018909 0.000127 -0.000107 0.000847 0.363527 -0.031590 14 H 0.016639 0.000033 -0.000400 0.000015 0.427400 -0.029731 15 C -0.118631 -0.014910 -0.020265 0.029492 -0.117215 -0.032149 16 H -0.009059 0.001982 0.000071 0.000053 -0.016723 0.002258 17 H 0.021984 0.000097 -0.000027 -0.000434 -0.017888 -0.000027 18 H -0.018260 0.000096 0.001697 -0.000031 0.029883 0.000069 19 B -0.010809 -0.000158 0.000730 -0.000923 0.008457 0.000427 20 H 0.001887 0.000023 -0.000023 -0.000006 -0.018894 -0.000012 21 H 0.000303 -0.000005 0.000001 0.000026 0.000442 0.000237 22 H -0.000954 0.000001 0.000006 -0.000001 0.000459 -0.000007 13 14 15 16 17 18 1 C 0.016973 -0.033730 0.100467 -0.036380 -0.037549 0.026173 2 C -0.005917 -0.006024 0.051397 0.034025 -0.008931 -0.037707 3 C -0.014893 -0.001993 -0.104525 -0.001515 -0.001665 0.006890 4 H 0.000459 0.000043 0.001880 0.000004 0.000028 0.000016 5 H 0.000157 -0.000027 0.001403 0.000022 -0.000006 -0.000008 6 H -0.000266 0.000065 0.000166 -0.000140 0.000033 0.003478 7 C -0.018909 0.016639 -0.118631 -0.009059 0.021984 -0.018260 8 H 0.000127 0.000033 -0.014910 0.001982 0.000097 0.000096 9 H -0.000107 -0.000400 -0.020265 0.000071 -0.000027 0.001697 10 H 0.000847 0.000015 0.029492 0.000053 -0.000434 -0.000031 11 C 0.363527 0.427400 -0.117215 -0.016723 -0.017888 0.029883 12 H -0.031590 -0.029731 -0.032149 0.002258 -0.000027 0.000069 13 H 0.580861 -0.030235 0.033394 -0.000003 -0.000030 -0.000479 14 H -0.030235 0.534929 -0.011224 -0.000046 0.002290 -0.000073 15 C 0.033394 -0.011224 5.512633 0.404860 0.424836 0.363082 16 H -0.000003 -0.000046 0.404860 0.566007 -0.029065 -0.030870 17 H -0.000030 0.002290 0.424836 -0.029065 0.542708 -0.027751 18 H -0.000479 -0.000073 0.363082 -0.030870 -0.027751 0.569223 19 B -0.000411 -0.002073 -0.000506 -0.000046 0.001079 0.000694 20 H 0.000022 -0.000377 0.000763 -0.000006 -0.000104 -0.000014 21 H 0.000409 0.000397 0.000878 -0.000043 -0.000088 0.000017 22 H -0.000006 -0.000004 0.004263 -0.000006 0.000113 0.000048 19 20 21 22 1 C -0.024729 0.012022 -0.011238 -0.009540 2 C 0.192230 -0.110901 0.027840 -0.007324 3 C 0.012398 0.143485 -0.056180 -0.008200 4 H -0.004837 -0.014510 -0.000522 0.000430 5 H -0.007969 -0.020912 0.000858 0.000385 6 H 0.002784 0.002654 0.000868 -0.002299 7 C -0.010809 0.001887 0.000303 -0.000954 8 H -0.000158 0.000023 -0.000005 0.000001 9 H 0.000730 -0.000023 0.000001 0.000006 10 H -0.000923 -0.000006 0.000026 -0.000001 11 C 0.008457 -0.018894 0.000442 0.000459 12 H 0.000427 -0.000012 0.000237 -0.000007 13 H -0.000411 0.000022 0.000409 -0.000006 14 H -0.002073 -0.000377 0.000397 -0.000004 15 C -0.000506 0.000763 0.000878 0.004263 16 H -0.000046 -0.000006 -0.000043 -0.000006 17 H 0.001079 -0.000104 -0.000088 0.000113 18 H 0.000694 -0.000014 0.000017 0.000048 19 B 3.727776 0.292351 0.443325 0.426674 20 H 0.292351 0.677877 -0.015752 -0.014550 21 H 0.443325 -0.015752 0.668198 -0.025734 22 H 0.426674 -0.014550 -0.025734 0.652182 Mulliken charges: 1 1 C 0.571320 2 C -0.148529 3 C -0.343579 4 H 0.152407 5 H 0.156660 6 H 0.084513 7 C -0.474695 8 H 0.121362 9 H 0.118131 10 H 0.111781 11 C -0.515124 12 H 0.118460 13 H 0.106070 14 H 0.134124 15 C -0.510089 16 H 0.114619 17 H 0.130397 18 H 0.113829 19 B -0.056463 20 H 0.064977 21 H -0.034235 22 H -0.015937 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.571320 2 C -0.064016 3 C -0.034512 7 C -0.123421 11 C -0.156469 15 C -0.151244 19 B -0.041658 APT charges: 1 1 C -0.303629 2 C -0.435648 3 C -0.682537 4 H 0.316533 5 H 0.542761 6 H 0.328935 7 C -0.972399 8 H 0.442341 9 H 0.337766 10 H 0.297153 11 C -0.940809 12 H 0.432292 13 H 0.293488 14 H 0.315294 15 C -0.987697 16 H 0.431802 17 H 0.307410 18 H 0.336700 19 B -0.792797 20 H 0.190514 21 H 0.154168 22 H 0.388358 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.303629 2 C -0.106713 3 C 0.176757 7 C 0.104861 11 C 0.100264 15 C 0.088216 19 B -0.059758 Electronic spatial extent (au): = 925.9583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0906 Y= 2.5278 Z= -0.1326 Tot= 2.7562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0978 YY= -49.2727 ZZ= -49.3668 XY= -5.9104 XZ= 0.5143 YZ= -0.0951 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5187 YY= 1.3064 ZZ= 1.2123 XY= -5.9104 XZ= 0.5143 YZ= -0.0951 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.0770 YYY= 11.2644 ZZZ= -2.7100 XYY= 2.6252 XXY= 14.2851 XXZ= -0.0577 XZZ= 5.1742 YZZ= 6.0306 YYZ= 0.9384 XYZ= 0.2597 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -816.6687 YYYY= -358.3742 ZZZZ= -270.5224 XXXY= -46.2954 XXXZ= 7.9208 YYYX= -28.7508 YYYZ= -0.8420 ZZZX= -1.7105 ZZZY= -0.5704 XXYY= -193.4069 XXZZ= -180.2649 YYZZ= -104.7550 XXYZ= -3.7989 YYXZ= 1.8951 ZZXY= -10.4385 N-N= 3.155034902243D+02 E-N=-1.236697189458D+03 KE= 2.608405196086D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 145.787 7.298 143.682 -6.667 1.090 121.688 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 -0.002805386 -0.007742946 0.002327452 2 6 0.023588346 -0.008613838 0.025602250 3 6 -0.042819435 -0.009036123 -0.021741050 4 1 0.000599416 -0.008373125 0.004928785 5 1 -0.001561817 -0.008854460 0.005722815 6 1 -0.006357683 -0.005143686 0.001877008 7 6 0.000147766 0.002212889 0.001517183 8 1 -0.000416559 -0.000600234 -0.000006676 9 1 -0.000003994 0.000127534 -0.000060250 10 1 0.000129219 -0.000074716 0.000060488 11 6 0.001869207 0.000271850 0.000916822 12 1 0.000389000 0.000051975 0.000072815 13 1 0.000100922 -0.000110211 0.000315931 14 1 -0.000787179 -0.000553533 0.000789463 15 6 -0.000584651 -0.000686804 -0.001283658 16 1 -0.000062248 0.000008770 -0.000141347 17 1 0.000136630 0.000052159 0.000162845 18 1 -0.000052860 0.000170975 0.000027595 19 5 0.022287250 0.024952719 -0.016362299 20 1 0.005605142 -0.001214156 0.001244323 21 1 0.002882283 0.005627474 -0.006378524 22 1 -0.002283369 0.017527486 0.000408030 ------------------------------------------------------------------- Cartesian Forces: Max 0.042819435 RMS 0.009420554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.143153080 RMS 0.017188850 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08846 0.00170 0.00326 0.00345 0.00374 Eigenvalues --- 0.01425 0.01486 0.02321 0.02950 0.04392 Eigenvalues --- 0.04499 0.04515 0.04563 0.04604 0.04626 Eigenvalues --- 0.04630 0.04698 0.04820 0.05257 0.05466 Eigenvalues --- 0.06092 0.06996 0.07469 0.09185 0.10649 Eigenvalues --- 0.11712 0.11797 0.11884 0.12287 0.12415 Eigenvalues --- 0.12467 0.13938 0.14368 0.14455 0.15121 Eigenvalues --- 0.15372 0.17493 0.17641 0.19493 0.21949 Eigenvalues --- 0.23756 0.24254 0.25547 0.26335 0.26889 Eigenvalues --- 0.30963 0.32137 0.32766 0.32868 0.32901 Eigenvalues --- 0.33083 0.33206 0.33437 0.33888 0.34098 Eigenvalues --- 0.34384 0.34666 0.35245 0.36053 0.43020 Eigenvectors required to have negative eigenvalues: R9 D45 R19 A12 R5 1 0.70727 0.36578 -0.26199 0.21329 -0.20196 A34 A35 A15 D43 D35 1 0.18569 0.16970 -0.13389 -0.12387 0.11384 RFO step: Lambda0=2.180121379D-02 Lambda=-7.60957860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.08965873 RMS(Int)= 0.00773330 Iteration 2 RMS(Cart)= 0.01137902 RMS(Int)= 0.00050373 Iteration 3 RMS(Cart)= 0.00015001 RMS(Int)= 0.00049424 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00049424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91237 -0.00470 0.00000 -0.00332 -0.00332 2.90905 R2 2.91208 0.00090 0.00000 0.00082 0.00082 2.91289 R3 2.90042 0.00019 0.00000 0.00061 0.00061 2.90104 R4 2.90679 0.00093 0.00000 0.00145 0.00145 2.90824 R5 2.75706 -0.03065 0.00000 -0.08548 -0.08548 2.67158 R6 2.05379 0.00119 0.00000 0.00064 0.00064 2.05443 R7 2.04539 0.00087 0.00000 0.00062 0.00062 2.04601 R8 2.05053 -0.00195 0.00000 -0.00367 -0.00367 2.04686 R9 3.24034 -0.05427 0.00000 0.16365 0.16365 3.40400 R10 2.06625 -0.00002 0.00000 -0.00036 -0.00036 2.06589 R11 2.06647 0.00008 0.00000 -0.00002 -0.00002 2.06645 R12 2.06622 0.00013 0.00000 -0.00058 -0.00058 2.06564 R13 2.06592 -0.00009 0.00000 -0.00041 -0.00041 2.06550 R14 2.06692 0.00017 0.00000 -0.00005 -0.00005 2.06687 R15 2.05698 0.00100 0.00000 -0.00011 -0.00011 2.05687 R16 2.06576 0.00015 0.00000 -0.00031 -0.00031 2.06546 R17 2.06375 -0.00005 0.00000 0.00004 0.00004 2.06379 R18 2.06567 0.00017 0.00000 0.00030 0.00030 2.06597 R19 2.41104 -0.01624 0.00000 -0.05208 -0.05208 2.35896 R20 2.25058 -0.00018 0.00000 -0.00006 -0.00006 2.25052 R21 2.25187 -0.00057 0.00000 0.00045 0.00045 2.25231 A1 1.89476 -0.00060 0.00000 -0.01123 -0.01123 1.88353 A2 1.99596 -0.00228 0.00000 -0.00046 -0.00048 1.99548 A3 1.87045 0.00198 0.00000 0.00782 0.00782 1.87827 A4 1.89874 0.00157 0.00000 0.00293 0.00291 1.90166 A5 1.90287 -0.00081 0.00000 0.00083 0.00085 1.90372 A6 1.89936 0.00014 0.00000 0.00020 0.00019 1.89955 A7 2.16319 -0.00442 0.00000 0.01645 0.01564 2.17882 A8 1.92757 0.00232 0.00000 0.00625 0.00506 1.93263 A9 1.91206 0.00517 0.00000 0.03031 0.02949 1.94155 A10 2.07400 0.00693 0.00000 0.01355 0.01296 2.08696 A11 2.06390 0.01215 0.00000 0.02215 0.02158 2.08547 A12 1.75968 -0.05637 0.00000 0.01921 0.01937 1.77905 A13 2.01739 -0.00319 0.00000 0.00090 -0.00074 2.01666 A14 1.75802 0.01444 0.00000 -0.03506 -0.03507 1.72296 A15 1.66827 0.01351 0.00000 -0.05551 -0.05549 1.61279 A16 1.93835 -0.00110 0.00000 -0.00554 -0.00554 1.93280 A17 1.94121 0.00036 0.00000 0.00147 0.00147 1.94268 A18 1.94122 0.00005 0.00000 -0.00064 -0.00064 1.94058 A19 1.87987 0.00028 0.00000 0.00091 0.00091 1.88077 A20 1.87942 0.00046 0.00000 0.00330 0.00329 1.88271 A21 1.88102 -0.00002 0.00000 0.00078 0.00078 1.88180 A22 1.91319 0.00052 0.00000 -0.00068 -0.00068 1.91250 A23 1.95604 -0.00000 0.00000 -0.00001 -0.00001 1.95602 A24 1.95168 -0.00111 0.00000 -0.00145 -0.00145 1.95023 A25 1.87017 -0.00010 0.00000 0.00042 0.00042 1.87059 A26 1.88728 0.00041 0.00000 0.00124 0.00124 1.88851 A27 1.88240 0.00033 0.00000 0.00063 0.00063 1.88303 A28 1.93317 0.00014 0.00000 -0.00017 -0.00017 1.93299 A29 1.93615 -0.00026 0.00000 0.00000 0.00000 1.93615 A30 1.94092 -0.00003 0.00000 -0.00021 -0.00021 1.94072 A31 1.88751 0.00010 0.00000 0.00003 0.00003 1.88755 A32 1.88127 -0.00004 0.00000 0.00009 0.00009 1.88136 A33 1.88266 0.00009 0.00000 0.00027 0.00027 1.88294 A34 1.82295 0.00554 0.00000 0.05415 0.05239 1.87533 A35 1.86534 -0.00537 0.00000 0.02546 0.02296 1.88830 A36 2.03799 0.01748 0.00000 0.03143 0.02942 2.06742 A37 1.54310 -0.14315 0.00000 -0.20342 -0.20342 1.33969 D1 -1.14503 -0.00415 0.00000 -0.04671 -0.04667 -1.19170 D2 1.17540 0.00232 0.00000 0.03008 0.02999 1.20539 D3 0.97851 -0.00411 0.00000 -0.05155 -0.05148 0.92703 D4 -2.98424 0.00236 0.00000 0.02524 0.02517 -2.95907 D5 3.08522 -0.00395 0.00000 -0.04603 -0.04595 3.03926 D6 -0.87753 0.00252 0.00000 0.03076 0.03070 -0.84683 D7 -3.05723 -0.00124 0.00000 -0.00201 -0.00201 -3.05924 D8 -0.96377 -0.00137 0.00000 -0.00359 -0.00360 -0.96737 D9 1.13307 -0.00112 0.00000 -0.00204 -0.00205 1.13102 D10 1.04397 0.00096 0.00000 0.00397 0.00397 1.04794 D11 3.13742 0.00083 0.00000 0.00239 0.00239 3.13981 D12 -1.04892 0.00108 0.00000 0.00394 0.00393 -1.04499 D13 -1.02506 0.00034 0.00000 0.00155 0.00155 -1.02350 D14 1.06839 0.00021 0.00000 -0.00003 -0.00003 1.06837 D15 -3.11795 0.00046 0.00000 0.00152 0.00152 -3.11643 D16 3.13024 0.00086 0.00000 0.00884 0.00884 3.13908 D17 -1.07877 0.00107 0.00000 0.00891 0.00891 -1.06986 D18 1.03742 0.00070 0.00000 0.00867 0.00867 1.04609 D19 -1.03159 -0.00030 0.00000 -0.00379 -0.00380 -1.03539 D20 1.04258 -0.00009 0.00000 -0.00372 -0.00373 1.03886 D21 -3.12441 -0.00045 0.00000 -0.00396 -0.00396 -3.12838 D22 1.03964 -0.00028 0.00000 -0.00099 -0.00098 1.03866 D23 3.11382 -0.00007 0.00000 -0.00092 -0.00092 3.11290 D24 -1.05318 -0.00044 0.00000 -0.00116 -0.00115 -1.05433 D25 3.08053 0.00050 0.00000 -0.00426 -0.00426 3.07626 D26 -1.10637 0.00055 0.00000 -0.00433 -0.00434 -1.11071 D27 0.98895 0.00047 0.00000 -0.00412 -0.00412 0.98483 D28 1.03289 0.00056 0.00000 0.00428 0.00428 1.03717 D29 3.12918 0.00060 0.00000 0.00421 0.00421 3.13339 D30 -1.05868 0.00053 0.00000 0.00443 0.00442 -1.05426 D31 -1.03575 -0.00096 0.00000 0.00016 0.00017 -1.03558 D32 1.06054 -0.00091 0.00000 0.00009 0.00010 1.06063 D33 -3.12732 -0.00099 0.00000 0.00030 0.00031 -3.12702 D34 -0.33483 -0.01244 0.00000 0.00692 0.00702 -0.32781 D35 2.26248 0.01755 0.00000 0.07855 0.07905 2.34153 D36 -2.23299 0.00389 0.00000 0.03151 0.03174 -2.20125 D37 -2.66129 -0.01780 0.00000 -0.06000 -0.06044 -2.72173 D38 -0.06398 0.01219 0.00000 0.01164 0.01158 -0.05240 D39 1.72373 -0.00147 0.00000 -0.03541 -0.03572 1.68801 D40 0.20072 -0.00866 0.00000 -0.00780 -0.00781 0.19291 D41 -1.93567 -0.00163 0.00000 -0.01685 -0.01592 -1.95159 D42 2.29850 -0.00489 0.00000 0.00417 0.00325 2.30174 D43 1.82586 -0.00128 0.00000 0.01509 0.01434 1.84019 D44 -2.28709 0.01933 0.00000 0.09441 0.09517 -2.19192 D45 2.05525 0.00692 0.00000 0.08754 0.08902 2.14427 Item Value Threshold Converged? Maximum Force 0.143153 0.000450 NO RMS Force 0.017189 0.000300 NO Maximum Displacement 0.489335 0.001800 NO RMS Displacement 0.091267 0.001200 NO Predicted change in Energy=-2.328426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005551 -0.015865 0.021728 2 6 0 0.031915 0.000394 1.560819 3 6 0 1.205369 -0.027792 2.348776 4 1 0 2.135785 -0.365301 1.909844 5 1 0 1.303469 0.655157 3.183750 6 1 0 -0.687092 0.716700 1.950489 7 6 0 0.582730 1.323727 -0.476652 8 1 0 0.508900 1.396145 -1.564972 9 1 0 0.042890 2.172849 -0.048461 10 1 0 1.636462 1.425582 -0.204398 11 6 0 0.798559 -1.167298 -0.612357 12 1 0 0.725729 -1.106152 -1.701230 13 1 0 1.861145 -1.124195 -0.356769 14 1 0 0.418693 -2.138355 -0.300153 15 6 0 -1.465331 -0.124365 -0.417793 16 1 0 -1.548992 -0.073581 -1.506395 17 1 0 -1.902877 -1.068620 -0.086672 18 1 0 -2.064168 0.688494 0.001590 19 5 0 -0.014164 -1.521810 2.580171 20 1 0 0.891201 -1.430230 3.434690 21 1 0 0.270424 -2.421308 1.853389 22 1 0 -1.060559 -1.560987 3.149454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539402 0.000000 3 C 2.618178 1.413741 0.000000 4 H 2.867924 2.163751 1.082704 0.000000 5 H 3.483280 2.163208 1.083154 1.832190 0.000000 6 H 2.176355 1.087156 2.072271 3.023410 2.342446 7 C 1.541436 2.491163 3.193325 3.310613 3.790117 8 H 2.182831 3.456328 4.222569 4.221824 4.871423 9 H 2.190157 2.703602 3.455564 3.828495 3.786771 10 H 2.188327 2.778799 2.969316 2.815423 3.490557 11 C 1.535163 2.583397 3.198793 2.965277 4.241073 12 H 2.162399 3.513799 4.218467 3.946768 5.224846 13 H 2.194286 2.878876 2.992009 2.406010 4.001546 14 H 2.186152 2.861304 3.477091 3.313037 4.552375 15 C 1.538974 2.484394 3.846539 4.294645 4.609231 16 H 2.180618 3.451455 4.738243 5.033227 5.537603 17 H 2.182233 2.756889 4.083616 4.559772 4.893640 18 H 2.186381 2.701526 4.088059 4.731969 4.633382 19 B 2.968820 1.832568 1.942394 2.531626 2.615272 20 H 3.799094 2.509273 1.801317 2.237905 2.140508 21 H 3.035011 2.450943 2.616954 2.776674 3.507374 22 H 3.647829 2.480961 2.850649 3.630828 3.240539 6 7 8 9 10 6 H 0.000000 7 C 2.805698 0.000000 8 H 3.774984 1.093222 0.000000 9 H 2.578574 1.093519 1.766420 0.000000 10 H 3.247299 1.093091 1.767321 1.766974 0.000000 11 C 3.510667 2.504037 2.750021 3.470676 2.755275 12 H 4.319016 2.724766 2.515367 3.734938 3.078899 13 H 3.899467 2.764243 3.104905 3.777778 2.564189 14 H 3.799933 3.470457 3.755076 4.334866 3.767463 15 C 2.630932 2.508981 2.743275 2.772783 3.474045 16 H 3.649309 2.749014 2.529515 3.115462 3.753638 17 H 2.969095 3.471836 3.751946 3.780818 4.331492 18 H 2.386492 2.763748 3.094441 2.577888 3.778941 19 B 2.420797 4.218712 5.096103 4.534696 4.377844 20 H 3.050110 4.793541 5.755968 5.082731 4.685514 21 H 3.282279 4.421754 5.129815 4.977457 4.571554 22 H 2.600933 4.916362 5.782183 5.038431 5.238496 11 12 13 14 15 11 C 0.000000 12 H 1.093018 0.000000 13 H 1.093743 1.759849 0.000000 14 H 1.088449 1.767125 1.764198 0.000000 15 C 2.500152 2.722473 3.474022 2.760352 0.000000 16 H 2.739802 2.505697 3.748929 3.096788 1.092993 17 H 2.753876 3.085089 3.774110 2.565072 1.092110 18 H 3.466425 3.728790 4.338473 3.774484 1.093265 19 B 3.313372 4.364700 3.507207 2.977207 3.611997 20 H 4.056637 5.148795 3.925508 3.830635 4.701080 21 H 2.816269 3.817362 3.016238 2.177106 3.667023 22 H 4.214561 5.189107 4.584838 3.797543 3.866907 16 17 18 19 20 16 H 0.000000 17 H 1.769449 0.000000 18 H 1.766404 1.766708 0.000000 19 B 4.599248 3.299192 3.966995 0.000000 20 H 5.675329 4.509726 5.000938 1.248309 0.000000 21 H 4.484444 3.211984 4.307012 1.190924 1.966752 22 H 4.912013 3.380005 3.997055 1.191872 1.976822 21 22 21 H 0.000000 22 H 2.047304 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690336 -0.024451 -0.002197 2 6 0 -0.738475 0.133004 -0.553076 3 6 0 -1.723373 0.989847 -0.010434 4 1 0 -1.614379 1.354993 1.002994 5 1 0 -2.308029 1.616820 -0.672481 6 1 0 -0.729016 0.181750 -1.639097 7 6 0 1.445654 1.294472 -0.259025 8 1 0 2.493403 1.205152 0.039941 9 1 0 1.422940 1.565628 -1.318148 10 1 0 1.004457 2.119041 0.306906 11 6 0 0.758010 -0.354398 1.495561 12 1 0 1.802585 -0.451158 1.802461 13 1 0 0.312304 0.432769 2.110368 14 1 0 0.247981 -1.287888 1.726186 15 6 0 1.371791 -1.156220 -0.791602 16 1 0 2.415179 -1.267884 -0.485815 17 1 0 0.864516 -2.108818 -0.624464 18 1 0 1.358379 -0.952620 -1.865657 19 5 0 -2.144476 -0.906340 -0.004229 20 1 0 -3.098233 -0.143522 0.254097 21 1 0 -1.806919 -1.414955 1.018349 22 1 0 -2.466444 -1.611128 -0.909862 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4358737 1.9169887 1.7589582 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.4655275451 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.65D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999775 0.013699 -0.001666 -0.016124 Ang= 2.43 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.545453408 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0058 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 -0.003116503 -0.008264343 0.000533977 2 6 0.012323224 0.007095583 0.010384800 3 6 -0.017955864 -0.000467573 -0.011698644 4 1 0.000114308 -0.006008824 0.003781168 5 1 -0.001310836 -0.006583999 0.004167052 6 1 -0.004728047 -0.004543455 0.000790306 7 6 -0.000056765 0.001541742 0.001385102 8 1 -0.000338052 -0.000365048 0.000047851 9 1 -0.000017109 0.000070468 -0.000038961 10 1 0.000061175 -0.000080008 0.000010859 11 6 0.001831404 0.000697069 0.000348037 12 1 0.000333976 0.000216384 0.000040150 13 1 0.000040154 -0.000118353 0.000267700 14 1 -0.000463910 -0.000204405 0.000048926 15 6 -0.000289793 -0.000713054 -0.000703623 16 1 -0.000033304 -0.000056468 -0.000064109 17 1 0.000050941 0.000031707 0.000079897 18 1 -0.000014331 0.000133040 -0.000005271 19 5 0.010316759 0.009216690 -0.011554959 20 1 -0.000524407 -0.001812801 -0.001688408 21 1 0.002301636 0.000643950 0.000225649 22 1 0.001475344 0.009571696 0.003642499 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955864 RMS 0.004701070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056535228 RMS 0.006967766 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.12758 0.00168 0.00322 0.00343 0.00372 Eigenvalues --- 0.01417 0.01608 0.02448 0.02995 0.04355 Eigenvalues --- 0.04491 0.04504 0.04543 0.04592 0.04626 Eigenvalues --- 0.04627 0.04680 0.04821 0.05247 0.05382 Eigenvalues --- 0.06084 0.07142 0.07436 0.09480 0.11355 Eigenvalues --- 0.11733 0.11798 0.11884 0.12286 0.12422 Eigenvalues --- 0.12467 0.13938 0.14368 0.14467 0.15128 Eigenvalues --- 0.15379 0.17492 0.17640 0.19479 0.21945 Eigenvalues --- 0.23756 0.24276 0.25599 0.26335 0.26889 Eigenvalues --- 0.30981 0.32765 0.32867 0.32879 0.33080 Eigenvalues --- 0.33198 0.33425 0.33887 0.34094 0.34209 Eigenvalues --- 0.34608 0.35173 0.35719 0.37029 0.48560 Eigenvectors required to have negative eigenvalues: R9 D45 R19 A12 R5 1 0.70779 0.34084 -0.25080 0.22659 -0.20074 A34 A15 D44 D35 A14 1 0.16472 -0.15517 0.15277 0.13649 -0.12967 RFO step: Lambda0=2.476551067D-03 Lambda=-1.80163130D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11291247 RMS(Int)= 0.00929068 Iteration 2 RMS(Cart)= 0.01274938 RMS(Int)= 0.00083169 Iteration 3 RMS(Cart)= 0.00020182 RMS(Int)= 0.00081735 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00081735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90905 -0.00184 0.00000 -0.00654 -0.00654 2.90251 R2 2.91289 0.00043 0.00000 0.00427 0.00427 2.91716 R3 2.90104 0.00017 0.00000 -0.00014 -0.00014 2.90090 R4 2.90824 0.00051 0.00000 -0.00036 -0.00036 2.90788 R5 2.67158 -0.01204 0.00000 -0.05610 -0.05610 2.61548 R6 2.05443 0.00042 0.00000 -0.00332 -0.00332 2.05111 R7 2.04601 0.00044 0.00000 -0.00045 -0.00045 2.04557 R8 2.04686 -0.00106 0.00000 -0.00394 -0.00394 2.04292 R9 3.40400 -0.02174 0.00000 0.04713 0.04713 3.45113 R10 2.06589 -0.00005 0.00000 -0.00006 -0.00006 2.06583 R11 2.06645 0.00005 0.00000 -0.00030 -0.00030 2.06615 R12 2.06564 0.00005 0.00000 -0.00076 -0.00076 2.06488 R13 2.06550 -0.00005 0.00000 -0.00058 -0.00058 2.06492 R14 2.06687 0.00010 0.00000 -0.00021 -0.00021 2.06667 R15 2.05687 0.00036 0.00000 0.00055 0.00055 2.05742 R16 2.06546 0.00006 0.00000 -0.00019 -0.00019 2.06527 R17 2.06379 -0.00002 0.00000 -0.00007 -0.00007 2.06372 R18 2.06597 0.00011 0.00000 0.00037 0.00037 2.06634 R19 2.35896 -0.00639 0.00000 -0.01885 -0.01885 2.34012 R20 2.25052 -0.00008 0.00000 -0.00253 -0.00253 2.24799 R21 2.25231 0.00013 0.00000 0.00212 0.00212 2.25443 A1 1.88353 -0.00103 0.00000 -0.02256 -0.02255 1.86098 A2 1.99548 -0.00063 0.00000 0.00163 0.00144 1.99692 A3 1.87827 0.00119 0.00000 0.01467 0.01463 1.89290 A4 1.90166 0.00064 0.00000 -0.00076 -0.00081 1.90084 A5 1.90372 -0.00017 0.00000 0.00152 0.00159 1.90531 A6 1.89955 0.00001 0.00000 0.00554 0.00548 1.90503 A7 2.17882 -0.00223 0.00000 0.01084 0.00776 2.18658 A8 1.93263 0.00051 0.00000 0.01661 0.01257 1.94520 A9 1.94155 0.00440 0.00000 0.06634 0.06354 2.00509 A10 2.08696 0.00291 0.00000 0.01454 0.01328 2.10024 A11 2.08547 0.00529 0.00000 0.03006 0.02883 2.11431 A12 1.77905 -0.02014 0.00000 0.03513 0.03540 1.81445 A13 2.01666 -0.00138 0.00000 0.00245 -0.00124 2.01542 A14 1.72296 0.00343 0.00000 -0.06286 -0.06267 1.66029 A15 1.61279 0.00244 0.00000 -0.07957 -0.07945 1.53334 A16 1.93280 -0.00072 0.00000 -0.00506 -0.00507 1.92774 A17 1.94268 0.00021 0.00000 0.00087 0.00087 1.94354 A18 1.94058 0.00002 0.00000 -0.00192 -0.00192 1.93866 A19 1.88077 0.00017 0.00000 0.00045 0.00045 1.88122 A20 1.88271 0.00033 0.00000 0.00453 0.00452 1.88723 A21 1.88180 0.00002 0.00000 0.00148 0.00148 1.88328 A22 1.91250 0.00010 0.00000 -0.00227 -0.00227 1.91024 A23 1.95602 -0.00001 0.00000 0.00043 0.00043 1.95645 A24 1.95023 -0.00036 0.00000 0.00050 0.00050 1.95072 A25 1.87059 -0.00003 0.00000 -0.00132 -0.00132 1.86927 A26 1.88851 0.00016 0.00000 -0.00038 -0.00038 1.88813 A27 1.88303 0.00016 0.00000 0.00299 0.00299 1.88602 A28 1.93299 0.00008 0.00000 -0.00015 -0.00015 1.93284 A29 1.93615 -0.00010 0.00000 -0.00000 -0.00000 1.93615 A30 1.94072 -0.00005 0.00000 -0.00093 -0.00093 1.93979 A31 1.88755 0.00002 0.00000 0.00038 0.00038 1.88793 A32 1.88136 -0.00001 0.00000 0.00019 0.00019 1.88154 A33 1.88294 0.00006 0.00000 0.00056 0.00056 1.88350 A34 1.87533 0.00060 0.00000 0.00434 0.00462 1.87996 A35 1.88830 -0.00530 0.00000 -0.08329 -0.08279 1.80551 A36 2.06742 0.00915 0.00000 0.07076 0.07081 2.13823 A37 1.33969 -0.05654 0.00000 -0.13355 -0.13355 1.20613 D1 -1.19170 -0.00397 0.00000 -0.14803 -0.14766 -1.33936 D2 1.20539 0.00173 0.00000 0.00897 0.00847 1.21386 D3 0.92703 -0.00432 0.00000 -0.16433 -0.16389 0.76313 D4 -2.95907 0.00138 0.00000 -0.00733 -0.00776 -2.96683 D5 3.03926 -0.00385 0.00000 -0.14571 -0.14521 2.89405 D6 -0.84683 0.00184 0.00000 0.01130 0.01092 -0.83591 D7 -3.05924 -0.00054 0.00000 -0.00328 -0.00326 -3.06250 D8 -0.96737 -0.00067 0.00000 -0.00552 -0.00550 -0.97287 D9 1.13102 -0.00049 0.00000 -0.00435 -0.00434 1.12668 D10 1.04794 0.00050 0.00000 0.00966 0.00962 1.05756 D11 3.13981 0.00038 0.00000 0.00742 0.00739 -3.13599 D12 -1.04499 0.00055 0.00000 0.00859 0.00855 -1.03644 D13 -1.02350 0.00021 0.00000 0.00253 0.00255 -1.02096 D14 1.06837 0.00009 0.00000 0.00030 0.00031 1.06868 D15 -3.11643 0.00027 0.00000 0.00146 0.00147 -3.11495 D16 3.13908 0.00101 0.00000 0.02799 0.02800 -3.11611 D17 -1.06986 0.00103 0.00000 0.02512 0.02513 -1.04473 D18 1.04609 0.00097 0.00000 0.02966 0.02967 1.07576 D19 -1.03539 -0.00028 0.00000 -0.00048 -0.00050 -1.03589 D20 1.03886 -0.00026 0.00000 -0.00334 -0.00337 1.03549 D21 -3.12838 -0.00032 0.00000 0.00119 0.00117 -3.12721 D22 1.03866 -0.00011 0.00000 0.00413 0.00414 1.04280 D23 3.11290 -0.00009 0.00000 0.00126 0.00127 3.11418 D24 -1.05433 -0.00015 0.00000 0.00579 0.00581 -1.04852 D25 3.07626 -0.00017 0.00000 -0.01011 -0.01013 3.06613 D26 -1.11071 -0.00016 0.00000 -0.00972 -0.00974 -1.12045 D27 0.98483 -0.00018 0.00000 -0.00963 -0.00965 0.97518 D28 1.03717 0.00049 0.00000 0.00775 0.00775 1.04492 D29 3.13339 0.00050 0.00000 0.00813 0.00813 3.14152 D30 -1.05426 0.00048 0.00000 0.00823 0.00822 -1.04604 D31 -1.03558 -0.00019 0.00000 0.00457 0.00459 -1.03099 D32 1.06063 -0.00018 0.00000 0.00495 0.00497 1.06561 D33 -3.12702 -0.00020 0.00000 0.00504 0.00507 -3.12195 D34 -0.32781 -0.00573 0.00000 0.03318 0.03388 -0.29393 D35 2.34153 0.00998 0.00000 0.14460 0.14590 2.48743 D36 -2.20125 0.00224 0.00000 0.08067 0.08160 -2.11965 D37 -2.72173 -0.01005 0.00000 -0.10674 -0.10800 -2.82973 D38 -0.05240 0.00565 0.00000 0.00468 0.00403 -0.04837 D39 1.68801 -0.00208 0.00000 -0.05925 -0.06027 1.62774 D40 0.19291 -0.00413 0.00000 -0.04216 -0.04215 0.15076 D41 -1.95159 -0.00202 0.00000 -0.04690 -0.04462 -1.99621 D42 2.30174 -0.00150 0.00000 -0.02642 -0.02871 2.27303 D43 1.84019 0.00430 0.00000 0.13611 0.13587 1.97607 D44 -2.19192 0.01257 0.00000 0.17153 0.17177 -2.02015 D45 2.14427 -0.00000 0.00000 -0.05738 -0.05784 2.08643 Item Value Threshold Converged? Maximum Force 0.056535 0.000450 NO RMS Force 0.006968 0.000300 NO Maximum Displacement 0.728382 0.001800 NO RMS Displacement 0.115046 0.001200 NO Predicted change in Energy=-9.618410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013910 -0.019108 0.027677 2 6 0 0.066468 0.028547 1.561980 3 6 0 1.211853 -0.106075 2.327210 4 1 0 2.112490 -0.522614 1.894677 5 1 0 1.354189 0.475113 3.227581 6 1 0 -0.672994 0.714227 1.963391 7 6 0 0.536149 1.343924 -0.474720 8 1 0 0.450409 1.408384 -1.562634 9 1 0 -0.034348 2.171810 -0.045104 10 1 0 1.586183 1.485167 -0.207431 11 6 0 0.856508 -1.137351 -0.601654 12 1 0 0.781475 -1.080662 -1.690309 13 1 0 1.916259 -1.046780 -0.347181 14 1 0 0.517278 -2.123401 -0.288627 15 6 0 -1.453216 -0.188424 -0.404450 16 1 0 -1.542987 -0.150348 -1.492983 17 1 0 -1.852504 -1.145854 -0.063089 18 1 0 -2.080721 0.604991 0.010738 19 5 0 -0.015276 -1.413146 2.530558 20 1 0 0.862062 -1.546289 3.394286 21 1 0 0.058978 -2.343382 1.792820 22 1 0 -0.996523 -1.175543 3.166112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535942 0.000000 3 C 2.594318 1.384054 0.000000 4 H 2.853637 2.144917 1.082468 0.000000 5 H 3.504282 2.152179 1.081068 1.829512 0.000000 6 H 2.180964 1.085399 2.087560 3.048510 2.401004 7 C 1.543695 2.469608 3.226436 3.403360 3.889866 8 H 2.181136 3.437234 4.243144 4.294678 4.963263 9 H 2.192658 2.680757 3.517052 3.953680 3.939198 10 H 2.188644 2.749925 3.016054 2.954156 3.587943 11 C 1.535089 2.581626 3.125387 2.861304 4.184587 12 H 2.160447 3.509839 4.156382 3.864602 5.189806 13 H 2.194439 2.867569 2.921212 2.310667 3.925686 14 H 2.186659 2.873823 3.375595 3.142298 4.451563 15 C 1.538785 2.494667 3.817243 4.255811 4.638260 16 H 2.180266 3.457622 4.710094 4.997733 5.573918 17 H 2.182039 2.775342 4.023053 4.465697 4.872260 18 H 2.185695 2.710915 4.088117 4.733258 4.707818 19 B 2.865066 1.738765 1.804336 2.392651 2.434501 20 H 3.792849 2.543703 1.826259 2.204611 2.087114 21 H 2.918906 2.383148 2.572982 2.746359 3.417606 22 H 3.494008 2.270027 2.593153 3.421816 2.873028 6 7 8 9 10 6 H 0.000000 7 C 2.793372 0.000000 8 H 3.765201 1.093189 0.000000 9 H 2.562512 1.093358 1.766553 0.000000 10 H 3.226560 1.092687 1.769874 1.767470 0.000000 11 C 3.513854 2.505089 2.751212 3.471876 2.750535 12 H 4.322804 2.723318 2.514211 3.735083 3.070825 13 H 3.891545 2.763410 3.107068 3.775638 2.557193 14 H 3.813197 3.472366 3.755139 4.337330 3.764427 15 C 2.651452 2.512091 2.741346 2.777233 3.475294 16 H 3.667547 2.755451 2.531427 3.124862 3.757560 17 H 2.992953 3.474780 3.751823 3.783241 4.332167 18 H 2.409665 2.762190 3.086674 2.577922 3.777365 19 B 2.297822 4.115483 4.993206 4.414329 4.296681 20 H 3.084444 4.840327 5.785379 5.143658 4.763029 21 H 3.148627 4.354958 5.048568 4.875821 4.581610 22 H 2.263282 4.685345 5.579546 4.737348 5.013037 11 12 13 14 15 11 C 0.000000 12 H 1.092710 0.000000 13 H 1.093633 1.758658 0.000000 14 H 1.088740 1.766866 1.766264 0.000000 15 C 2.504830 2.728253 3.477559 2.764127 0.000000 16 H 2.743395 2.511482 3.752711 3.096467 1.092892 17 H 2.762041 3.096763 3.780754 2.573390 1.092076 18 H 3.469595 3.731910 4.339620 3.779331 1.093458 19 B 3.262946 4.308257 3.485173 2.955652 3.490255 20 H 4.016814 5.106507 3.919109 3.743766 4.651312 21 H 2.797154 3.774739 3.116132 2.142628 3.429077 22 H 4.198957 5.172534 4.565535 3.889120 3.732544 16 17 18 19 20 16 H 0.000000 17 H 1.769585 0.000000 18 H 1.766599 1.767199 0.000000 19 B 4.485247 3.189648 3.832549 0.000000 20 H 5.623017 4.413917 4.973568 1.238336 0.000000 21 H 4.262886 2.920998 4.055494 1.189584 1.960866 22 H 4.801752 3.340857 3.781822 1.192992 1.908888 21 22 21 H 0.000000 22 H 2.088986 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680803 -0.017696 -0.000914 2 6 0 -0.742892 0.118551 -0.560957 3 6 0 -1.741686 0.910528 -0.021708 4 1 0 -1.658089 1.281237 0.991861 5 1 0 -2.436214 1.443508 -0.655957 6 1 0 -0.752061 0.046222 -1.643905 7 6 0 1.441745 1.260660 -0.412937 8 1 0 2.490992 1.193873 -0.113467 9 1 0 1.412304 1.410043 -1.495642 10 1 0 1.008776 2.145374 0.060122 11 6 0 0.750625 -0.168148 1.525188 12 1 0 1.795934 -0.232229 1.837017 13 1 0 0.312363 0.689306 2.043582 14 1 0 0.238698 -1.066483 1.866188 15 6 0 1.348661 -1.237568 -0.659502 16 1 0 2.391486 -1.325033 -0.344414 17 1 0 0.831884 -2.160080 -0.386479 18 1 0 1.334656 -1.154155 -1.749684 19 5 0 -2.055789 -0.865901 0.013898 20 1 0 -3.087886 -0.267539 0.345886 21 1 0 -1.663310 -1.464973 0.963732 22 1 0 -2.364123 -1.407529 -1.003353 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5182503 1.9525012 1.8136837 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5866570038 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.62D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999070 0.042820 -0.001500 -0.004792 Ang= 4.94 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) = -262.552320358 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001646346 -0.004600756 -0.000338406 2 6 -0.001700054 0.014427106 -0.006960996 3 6 0.009451250 0.002951078 0.001690399 4 1 0.000491100 -0.000269228 0.000818448 5 1 -0.000185790 -0.001123764 0.000809538 6 1 0.000298948 0.000116322 -0.000851880 7 6 -0.000667839 0.000557738 0.000203620 8 1 -0.000044596 -0.000003319 0.000013499 9 1 -0.000022260 -0.000004121 0.000000378 10 1 0.000035354 -0.000002539 -0.000081105 11 6 0.001423234 0.001040789 0.000326533 12 1 0.000164329 0.000003151 0.000008224 13 1 -0.000109088 -0.000008113 0.000082470 14 1 -0.000326512 -0.000282285 -0.000055540 15 6 0.000050833 -0.000817960 0.000063343 16 1 0.000040966 -0.000018868 -0.000011163 17 1 0.000012332 0.000054722 0.000023892 18 1 0.000010590 0.000035423 -0.000028223 19 5 -0.004124572 -0.007634687 0.006233311 20 1 -0.003100452 -0.000232263 -0.005454124 21 1 0.000170270 -0.001051354 0.001055903 22 1 -0.000221696 -0.003137072 0.002451878 ------------------------------------------------------------------- Cartesian Forces: Max 0.014427106 RMS 0.002925333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040290221 RMS 0.004656763 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.15349 -0.00430 0.00213 0.00338 0.00366 Eigenvalues --- 0.01170 0.01557 0.02525 0.02941 0.04026 Eigenvalues --- 0.04458 0.04502 0.04533 0.04594 0.04625 Eigenvalues --- 0.04628 0.04675 0.04831 0.05280 0.05351 Eigenvalues --- 0.06129 0.07215 0.07385 0.09655 0.11583 Eigenvalues --- 0.11789 0.11880 0.12264 0.12325 0.12451 Eigenvalues --- 0.12658 0.13938 0.14365 0.14471 0.15132 Eigenvalues --- 0.15359 0.17477 0.17639 0.19435 0.22002 Eigenvalues --- 0.23755 0.24281 0.25606 0.26336 0.26888 Eigenvalues --- 0.30982 0.32765 0.32867 0.32881 0.33080 Eigenvalues --- 0.33199 0.33428 0.33888 0.34096 0.34239 Eigenvalues --- 0.34623 0.35197 0.35837 0.37891 0.55414 Eigenvectors required to have negative eigenvalues: R9 D45 R19 A12 D35 1 0.66610 0.26893 -0.24651 0.23898 0.19349 R5 D44 A15 D3 D1 1 -0.19102 0.18943 -0.17615 -0.17476 -0.16142 RFO step: Lambda0=2.241269643D-03 Lambda=-1.10275552D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.12244881 RMS(Int)= 0.00985881 Iteration 2 RMS(Cart)= 0.01597986 RMS(Int)= 0.00051194 Iteration 3 RMS(Cart)= 0.00015855 RMS(Int)= 0.00050516 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00050516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90251 -0.00004 0.00000 -0.00718 -0.00718 2.89533 R2 2.91716 0.00020 0.00000 0.00433 0.00433 2.92149 R3 2.90090 -0.00006 0.00000 -0.00128 -0.00128 2.89962 R4 2.90788 -0.00004 0.00000 -0.00191 -0.00191 2.90597 R5 2.61548 0.00728 0.00000 0.05028 0.05028 2.66576 R6 2.05111 -0.00045 0.00000 -0.00391 -0.00391 2.04720 R7 2.04557 0.00018 0.00000 -0.00109 -0.00109 2.04448 R8 2.04292 0.00005 0.00000 0.00081 0.00081 2.04373 R9 3.45113 0.01340 0.00000 -0.23609 -0.23609 3.21504 R10 2.06583 -0.00001 0.00000 0.00039 0.00039 2.06622 R11 2.06615 0.00001 0.00000 -0.00024 -0.00024 2.06591 R12 2.06488 0.00001 0.00000 0.00060 0.00060 2.06547 R13 2.06492 -0.00002 0.00000 -0.00024 -0.00024 2.06468 R14 2.06667 -0.00009 0.00000 -0.00037 -0.00037 2.06629 R15 2.05742 0.00034 0.00000 0.00145 0.00145 2.05887 R16 2.06527 0.00001 0.00000 0.00051 0.00051 2.06578 R17 2.06372 -0.00004 0.00000 -0.00058 -0.00058 2.06314 R18 2.06634 0.00001 0.00000 0.00012 0.00012 2.06646 R19 2.34012 -0.00511 0.00000 -0.01906 -0.01906 2.32106 R20 2.24799 0.00018 0.00000 -0.00148 -0.00148 2.24651 R21 2.25443 0.00086 0.00000 0.00173 0.00173 2.25616 A1 1.86098 -0.00006 0.00000 -0.00522 -0.00524 1.85574 A2 1.99692 -0.00039 0.00000 -0.00438 -0.00444 1.99248 A3 1.89290 0.00027 0.00000 0.00738 0.00739 1.90029 A4 1.90084 0.00009 0.00000 -0.00399 -0.00401 1.89683 A5 1.90531 -0.00016 0.00000 -0.00086 -0.00084 1.90448 A6 1.90503 0.00025 0.00000 0.00686 0.00686 1.91190 A7 2.18658 -0.00054 0.00000 -0.01501 -0.01559 2.17099 A8 1.94520 0.00003 0.00000 0.01922 0.01853 1.96373 A9 2.00509 0.00137 0.00000 0.03042 0.02986 2.03495 A10 2.10024 -0.00129 0.00000 0.00256 0.00234 2.10258 A11 2.11431 0.00023 0.00000 0.00006 0.00007 2.11438 A12 1.81445 0.01402 0.00000 -0.01299 -0.01303 1.80142 A13 2.01542 0.00004 0.00000 0.00226 0.00234 2.01776 A14 1.66029 -0.00679 0.00000 -0.02630 -0.02637 1.63391 A15 1.53334 -0.00506 0.00000 0.02630 0.02632 1.55966 A16 1.92774 -0.00005 0.00000 0.00308 0.00308 1.93082 A17 1.94354 -0.00002 0.00000 -0.00160 -0.00160 1.94195 A18 1.93866 0.00007 0.00000 -0.00121 -0.00121 1.93745 A19 1.88122 0.00001 0.00000 -0.00038 -0.00038 1.88084 A20 1.88723 -0.00002 0.00000 0.00026 0.00026 1.88750 A21 1.88328 0.00001 0.00000 -0.00015 -0.00015 1.88312 A22 1.91024 0.00016 0.00000 -0.00050 -0.00050 1.90973 A23 1.95645 -0.00007 0.00000 0.00176 0.00176 1.95821 A24 1.95072 -0.00012 0.00000 0.00092 0.00091 1.95164 A25 1.86927 -0.00004 0.00000 -0.00415 -0.00415 1.86513 A26 1.88813 -0.00004 0.00000 -0.00287 -0.00287 1.88526 A27 1.88602 0.00013 0.00000 0.00449 0.00448 1.89050 A28 1.93284 -0.00005 0.00000 0.00069 0.00069 1.93353 A29 1.93615 0.00000 0.00000 -0.00095 -0.00095 1.93520 A30 1.93979 -0.00000 0.00000 -0.00157 -0.00157 1.93822 A31 1.88793 0.00003 0.00000 0.00206 0.00206 1.88999 A32 1.88154 0.00002 0.00000 -0.00001 -0.00001 1.88153 A33 1.88350 0.00001 0.00000 -0.00013 -0.00013 1.88337 A34 1.87996 -0.00086 0.00000 -0.05286 -0.05348 1.82647 A35 1.80551 -0.00159 0.00000 -0.07212 -0.07254 1.73297 A36 2.13823 -0.00112 0.00000 0.02859 0.02580 2.16403 A37 1.20613 0.04029 0.00000 0.12825 0.12825 1.33439 D1 -1.33936 -0.00225 0.00000 -0.21348 -0.21345 -1.55281 D2 1.21386 -0.00021 0.00000 -0.13876 -0.13881 1.07505 D3 0.76313 -0.00242 0.00000 -0.22485 -0.22479 0.53834 D4 -2.96683 -0.00038 0.00000 -0.15013 -0.15015 -3.11698 D5 2.89405 -0.00217 0.00000 -0.21347 -0.21343 2.68063 D6 -0.83591 -0.00013 0.00000 -0.13874 -0.13879 -0.97470 D7 -3.06250 -0.00019 0.00000 -0.00492 -0.00492 -3.06742 D8 -0.97287 -0.00023 0.00000 -0.00440 -0.00440 -0.97727 D9 1.12668 -0.00018 0.00000 -0.00649 -0.00649 1.12020 D10 1.05756 0.00027 0.00000 0.00595 0.00595 1.06351 D11 -3.13599 0.00023 0.00000 0.00647 0.00647 -3.12952 D12 -1.03644 0.00028 0.00000 0.00438 0.00438 -1.03206 D13 -1.02096 0.00001 0.00000 0.00050 0.00050 -1.02046 D14 1.06868 -0.00003 0.00000 0.00102 0.00102 1.06970 D15 -3.11495 0.00002 0.00000 -0.00107 -0.00107 -3.11603 D16 -3.11611 0.00026 0.00000 0.02147 0.02146 -3.09465 D17 -1.04473 0.00027 0.00000 0.01707 0.01706 -1.02767 D18 1.07576 0.00029 0.00000 0.02481 0.02480 1.10056 D19 -1.03589 -0.00000 0.00000 0.00916 0.00916 -1.02673 D20 1.03549 0.00001 0.00000 0.00475 0.00476 1.04025 D21 -3.12721 0.00003 0.00000 0.01250 0.01251 -3.11470 D22 1.04280 0.00000 0.00000 0.00979 0.00979 1.05259 D23 3.11418 0.00001 0.00000 0.00539 0.00539 3.11957 D24 -1.04852 0.00003 0.00000 0.01313 0.01314 -1.03538 D25 3.06613 0.00006 0.00000 -0.00455 -0.00457 3.06157 D26 -1.12045 0.00007 0.00000 -0.00213 -0.00214 -1.12260 D27 0.97518 0.00008 0.00000 -0.00397 -0.00398 0.97119 D28 1.04492 0.00008 0.00000 -0.00193 -0.00193 1.04299 D29 3.14152 0.00008 0.00000 0.00049 0.00049 -3.14118 D30 -1.04604 0.00009 0.00000 -0.00135 -0.00135 -1.04739 D31 -1.03099 -0.00008 0.00000 -0.00064 -0.00062 -1.03161 D32 1.06561 -0.00008 0.00000 0.00179 0.00180 1.06741 D33 -3.12195 -0.00007 0.00000 -0.00006 -0.00004 -3.12198 D34 -0.29393 0.00318 0.00000 0.07804 0.07817 -0.21576 D35 2.48743 -0.00016 0.00000 0.09442 0.09455 2.58198 D36 -2.11965 0.00267 0.00000 0.11801 0.11813 -2.00152 D37 -2.82973 0.00149 0.00000 0.00500 0.00487 -2.82486 D38 -0.04837 -0.00185 0.00000 0.02138 0.02126 -0.02711 D39 1.62774 0.00098 0.00000 0.04498 0.04483 1.67257 D40 0.15076 -0.00102 0.00000 -0.07307 -0.07286 0.07791 D41 -1.99621 -0.00100 0.00000 -0.06297 -0.06325 -2.05946 D42 2.27303 -0.00062 0.00000 -0.06735 -0.06727 2.20576 D43 1.97607 -0.00102 0.00000 0.04815 0.04532 2.02138 D44 -2.02015 -0.00389 0.00000 0.00565 0.00848 -2.01167 D45 2.08643 -0.00381 0.00000 -0.12783 -0.12851 1.95792 Item Value Threshold Converged? Maximum Force 0.040290 0.000450 NO RMS Force 0.004657 0.000300 NO Maximum Displacement 0.569027 0.001800 NO RMS Displacement 0.125882 0.001200 NO Predicted change in Energy=-5.625192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034966 0.001155 0.033266 2 6 0 0.110578 0.095003 1.560661 3 6 0 1.259767 -0.205817 2.321475 4 1 0 2.100646 -0.713386 1.867838 5 1 0 1.471244 0.315327 3.245227 6 1 0 -0.553541 0.850311 1.963226 7 6 0 0.480483 1.378523 -0.509357 8 1 0 0.380993 1.414329 -1.597629 9 1 0 -0.128401 2.184915 -0.092043 10 1 0 1.524410 1.580411 -0.256152 11 6 0 0.936299 -1.081559 -0.574805 12 1 0 0.858785 -1.049110 -1.664152 13 1 0 1.990280 -0.928689 -0.327099 14 1 0 0.648561 -2.079640 -0.246067 15 6 0 -1.424682 -0.254009 -0.377908 16 1 0 -1.528200 -0.245949 -1.466127 17 1 0 -1.769635 -1.221588 -0.008104 18 1 0 -2.087129 0.516223 0.026688 19 5 0 -0.179013 -1.357276 2.489733 20 1 0 0.784408 -1.569045 3.221560 21 1 0 -0.242139 -2.316704 1.790618 22 1 0 -0.993040 -1.080235 3.317999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532142 0.000000 3 C 2.603627 1.410662 0.000000 4 H 2.853639 2.169844 1.081892 0.000000 5 H 3.532463 2.176630 1.081495 1.830737 0.000000 6 H 2.189098 1.083329 2.128811 3.082038 2.455502 7 C 1.545985 2.463580 3.336319 3.556975 4.026028 8 H 2.185548 3.433445 4.330877 4.415184 5.084262 9 H 2.193445 2.675121 3.669834 4.148486 4.146275 10 H 2.190036 2.739738 3.147190 3.178819 3.723295 11 C 1.534412 2.574165 3.043024 2.730890 4.102451 12 H 2.159389 3.502603 4.093550 3.758973 5.132134 13 H 2.194932 2.853921 2.840975 2.208232 3.818179 14 H 2.187289 2.877979 3.236828 2.905821 4.312982 15 C 1.537773 2.497375 3.807264 4.205037 4.673076 16 H 2.180075 3.458798 4.703222 4.949984 5.613248 17 H 2.180228 2.780223 3.954240 4.330878 4.842476 18 H 2.183718 2.713008 4.121784 4.737007 4.802226 19 B 2.815199 1.748185 1.850475 2.449121 2.468142 20 H 3.632135 2.445749 1.701326 2.072969 2.005782 21 H 2.921907 2.448188 2.644499 2.839935 3.461092 22 H 3.607724 2.384826 2.613964 3.436341 2.832947 6 7 8 9 10 6 H 0.000000 7 C 2.731644 0.000000 8 H 3.724401 1.093397 0.000000 9 H 2.487176 1.093234 1.766373 0.000000 10 H 3.126750 1.093002 1.770465 1.767524 0.000000 11 C 3.520418 2.502809 2.753905 3.469365 2.744721 12 H 4.331320 2.714786 2.510228 3.728939 3.056125 13 H 3.857649 2.763319 3.113485 3.773406 2.552969 14 H 3.861430 3.472242 3.755814 4.337491 3.763401 15 C 2.731175 2.512388 2.744365 2.776763 3.475207 16 H 3.729907 2.754837 2.533542 3.123563 3.757400 17 H 3.107699 3.474890 3.754977 3.782189 4.331680 18 H 2.492727 2.761076 3.088143 2.575897 3.775673 19 B 2.300200 4.112672 4.970103 4.383519 4.367097 20 H 3.037564 4.764480 5.682240 5.089735 4.749859 21 H 3.186966 4.412116 5.078299 4.880771 4.743149 22 H 2.399079 4.781780 5.681041 4.799708 5.117729 11 12 13 14 15 11 C 0.000000 12 H 1.092583 0.000000 13 H 1.093436 1.755702 0.000000 14 H 1.089508 1.765545 1.769594 0.000000 15 C 2.509550 2.738765 3.481342 2.765619 0.000000 16 H 2.750719 2.526258 3.760747 3.096653 1.093162 17 H 2.768183 3.111404 3.784773 2.576927 1.091767 18 H 3.472149 3.740002 4.340300 3.781124 1.093522 19 B 3.272817 4.292638 3.581070 2.948099 3.315456 20 H 3.830549 4.913862 3.802258 3.507649 4.423298 21 H 2.917109 3.841127 3.375649 2.235538 3.218015 22 H 4.344684 5.315266 4.712739 4.049226 3.811652 16 17 18 19 20 16 H 0.000000 17 H 1.770873 0.000000 18 H 1.766863 1.766918 0.000000 19 B 4.324832 2.964402 3.635587 0.000000 20 H 5.391952 4.132142 4.775068 1.228250 0.000000 21 H 4.067968 2.601524 3.813255 1.188801 1.913214 22 H 4.885723 3.418486 3.818172 1.193908 1.845957 21 22 21 H 0.000000 22 H 2.103712 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674812 -0.016945 -0.001511 2 6 0 -0.727767 0.137981 -0.598359 3 6 0 -1.748009 0.935633 -0.039051 4 1 0 -1.648197 1.330763 0.963147 5 1 0 -2.479410 1.428335 -0.665093 6 1 0 -0.734552 0.027249 -1.675993 7 6 0 1.534001 1.114436 -0.611300 8 1 0 2.574769 1.024418 -0.288474 9 1 0 1.519365 1.078497 -1.703845 10 1 0 1.165539 2.096061 -0.302591 11 6 0 0.722928 0.099197 1.527742 12 1 0 1.759456 0.025381 1.865229 13 1 0 0.342016 1.061286 1.881144 14 1 0 0.153539 -0.693356 2.012186 15 6 0 1.251718 -1.375642 -0.432633 16 1 0 2.284340 -1.484652 -0.090858 17 1 0 0.664780 -2.197094 -0.017089 18 1 0 1.247495 -1.476513 -1.521485 19 5 0 -1.999245 -0.897094 0.008365 20 1 0 -2.928938 -0.203118 0.411685 21 1 0 -1.644474 -1.509169 0.963744 22 1 0 -2.525600 -1.390583 -0.942864 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4885803 1.9755808 1.8245787 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.4890052974 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.04D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997619 0.067333 0.001286 0.014872 Ang= 7.91 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) = -262.554176030 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0053 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 0.000538664 0.003295183 -0.000899496 2 6 0.001275530 -0.008355238 0.002295189 3 6 -0.008750135 -0.003742302 -0.000183396 4 1 0.000472635 0.001145089 0.000044571 5 1 0.000070786 0.000549684 -0.000221374 6 1 0.002035668 0.002230602 0.000454231 7 6 -0.000784118 -0.000343137 -0.001364696 8 1 0.000259927 0.000236898 -0.000080332 9 1 -0.000067060 -0.000083024 -0.000025864 10 1 0.000036264 0.000053394 -0.000060011 11 6 0.000480756 0.000476239 -0.000060247 12 1 -0.000233223 -0.000366987 -0.000022248 13 1 -0.000213194 0.000167028 -0.000128706 14 1 -0.000068595 -0.000574909 0.000342466 15 6 -0.000045795 -0.000576336 -0.000308514 16 1 0.000057282 0.000151698 -0.000042668 17 1 0.000009032 0.000289924 -0.000179699 18 1 0.000002252 -0.000031113 0.000002692 19 5 -0.000431575 0.006405838 0.002878496 20 1 0.007140415 -0.002091078 0.001343559 21 1 0.000298826 0.000995780 -0.001731529 22 1 -0.002084340 0.000166767 -0.002052425 ------------------------------------------------------------------- Cartesian Forces: Max 0.008750135 RMS 0.002182338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016699257 RMS 0.001981160 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.15959 -0.00130 0.00258 0.00342 0.00367 Eigenvalues --- 0.01261 0.01598 0.02724 0.02958 0.04366 Eigenvalues --- 0.04485 0.04507 0.04544 0.04602 0.04625 Eigenvalues --- 0.04631 0.04688 0.04830 0.05282 0.05554 Eigenvalues --- 0.06152 0.07212 0.07379 0.09660 0.11523 Eigenvalues --- 0.11788 0.11880 0.12299 0.12401 0.12451 Eigenvalues --- 0.13119 0.13939 0.14371 0.14470 0.15130 Eigenvalues --- 0.15352 0.17473 0.17640 0.19408 0.21995 Eigenvalues --- 0.23755 0.24285 0.25647 0.26337 0.26888 Eigenvalues --- 0.30991 0.32765 0.32867 0.32881 0.33080 Eigenvalues --- 0.33199 0.33428 0.33888 0.34096 0.34242 Eigenvalues --- 0.34623 0.35198 0.35856 0.38055 0.57805 Eigenvectors required to have negative eigenvalues: R9 D45 R19 A12 R5 1 0.70517 0.28289 -0.24122 0.23509 -0.19354 A15 D44 D35 A34 A14 1 -0.17788 0.17118 0.16651 0.15791 -0.14544 RFO step: Lambda0=2.783251086D-04 Lambda=-4.24257187D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10518333 RMS(Int)= 0.04177827 Iteration 2 RMS(Cart)= 0.11472963 RMS(Int)= 0.00410611 Iteration 3 RMS(Cart)= 0.00637294 RMS(Int)= 0.00041327 Iteration 4 RMS(Cart)= 0.00001460 RMS(Int)= 0.00041316 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89533 0.00265 0.00000 0.00707 0.00707 2.90240 R2 2.92149 0.00026 0.00000 -0.00241 -0.00241 2.91908 R3 2.89962 0.00014 0.00000 0.00108 0.00108 2.90069 R4 2.90597 0.00015 0.00000 0.00266 0.00266 2.90863 R5 2.66576 -0.00337 0.00000 -0.03859 -0.03859 2.62718 R6 2.04720 0.00048 0.00000 0.00425 0.00425 2.05145 R7 2.04448 -0.00019 0.00000 -0.00055 -0.00055 2.04393 R8 2.04373 0.00009 0.00000 0.00208 0.00208 2.04581 R9 3.21504 -0.00553 0.00000 -0.03447 -0.03447 3.18057 R10 2.06622 0.00006 0.00000 -0.00056 -0.00056 2.06566 R11 2.06591 -0.00003 0.00000 -0.00022 -0.00022 2.06570 R12 2.06547 0.00003 0.00000 0.00066 0.00066 2.06613 R13 2.06468 0.00003 0.00000 -0.00059 -0.00059 2.06409 R14 2.06629 -0.00021 0.00000 -0.00151 -0.00151 2.06479 R15 2.05887 0.00065 0.00000 0.00427 0.00427 2.06314 R16 2.06578 0.00004 0.00000 0.00078 0.00078 2.06655 R17 2.06314 -0.00032 0.00000 -0.00327 -0.00327 2.05988 R18 2.06646 -0.00002 0.00000 0.00011 0.00011 2.06657 R19 2.32106 0.00358 0.00000 0.05214 0.05214 2.37319 R20 2.24651 0.00020 0.00000 0.00533 0.00533 2.25184 R21 2.25616 0.00004 0.00000 -0.00389 -0.00389 2.25227 A1 1.85574 0.00114 0.00000 0.00259 0.00259 1.85834 A2 1.99248 -0.00082 0.00000 -0.01013 -0.01014 1.98234 A3 1.90029 0.00014 0.00000 0.01199 0.01200 1.91229 A4 1.89683 0.00004 0.00000 0.00048 0.00047 1.89730 A5 1.90448 -0.00076 0.00000 -0.00621 -0.00623 1.89825 A6 1.91190 0.00026 0.00000 0.00113 0.00115 1.91305 A7 2.17099 0.00156 0.00000 0.03165 0.03166 2.20265 A8 1.96373 0.00013 0.00000 -0.00329 -0.00323 1.96050 A9 2.03495 -0.00210 0.00000 -0.02484 -0.02487 2.01008 A10 2.10258 -0.00080 0.00000 0.03079 0.03034 2.13292 A11 2.11438 0.00083 0.00000 -0.01725 -0.01900 2.09538 A12 1.80142 -0.00104 0.00000 0.10168 0.10092 1.90234 A13 2.01776 -0.00022 0.00000 -0.03782 -0.03837 1.97939 A14 1.63391 0.00097 0.00000 -0.05537 -0.05674 1.57717 A15 1.55966 0.00074 0.00000 0.01699 0.01701 1.57667 A16 1.93082 0.00046 0.00000 -0.00021 -0.00021 1.93061 A17 1.94195 -0.00019 0.00000 -0.00038 -0.00038 1.94156 A18 1.93745 0.00004 0.00000 0.00117 0.00117 1.93861 A19 1.88084 -0.00010 0.00000 -0.00033 -0.00033 1.88051 A20 1.88750 -0.00026 0.00000 0.00063 0.00063 1.88812 A21 1.88312 0.00004 0.00000 -0.00090 -0.00090 1.88223 A22 1.90973 0.00023 0.00000 0.00031 0.00031 1.91004 A23 1.95821 -0.00018 0.00000 -0.00062 -0.00063 1.95758 A24 1.95164 -0.00005 0.00000 0.00212 0.00212 1.95375 A25 1.86513 0.00006 0.00000 -0.00197 -0.00197 1.86316 A26 1.88526 -0.00013 0.00000 -0.00823 -0.00823 1.87703 A27 1.89050 0.00008 0.00000 0.00789 0.00788 1.89838 A28 1.93353 -0.00017 0.00000 -0.00254 -0.00255 1.93098 A29 1.93520 0.00021 0.00000 0.00309 0.00309 1.93829 A30 1.93822 -0.00000 0.00000 -0.00281 -0.00281 1.93540 A31 1.88999 0.00002 0.00000 0.00475 0.00475 1.89474 A32 1.88153 0.00001 0.00000 -0.00062 -0.00063 1.88091 A33 1.88337 -0.00007 0.00000 -0.00176 -0.00176 1.88161 A34 1.82647 -0.00011 0.00000 -0.02890 -0.02878 1.79769 A35 1.73297 0.00276 0.00000 0.13734 0.13787 1.87084 A36 2.16403 -0.00044 0.00000 -0.03658 -0.03720 2.12683 A37 1.33439 -0.01670 0.00000 -0.07445 -0.07445 1.25994 D1 -1.55281 0.00028 0.00000 -0.36792 -0.36796 -1.92077 D2 1.07505 -0.00123 0.00000 -0.36911 -0.36904 0.70602 D3 0.53834 0.00063 0.00000 -0.37157 -0.37161 0.16673 D4 -3.11698 -0.00088 0.00000 -0.37276 -0.37269 2.79352 D5 2.68063 0.00049 0.00000 -0.36811 -0.36820 2.31243 D6 -0.97470 -0.00102 0.00000 -0.36930 -0.36928 -1.34397 D7 -3.06742 -0.00029 0.00000 -0.03108 -0.03108 -3.09851 D8 -0.97727 -0.00023 0.00000 -0.03189 -0.03189 -1.00916 D9 1.12020 -0.00028 0.00000 -0.03250 -0.03250 1.08770 D10 1.06351 -0.00001 0.00000 -0.02074 -0.02073 1.04278 D11 -3.12952 0.00005 0.00000 -0.02154 -0.02153 3.13213 D12 -1.03206 0.00000 0.00000 -0.02215 -0.02214 -1.05420 D13 -1.02046 0.00010 0.00000 -0.01876 -0.01877 -1.03923 D14 1.06970 0.00016 0.00000 -0.01957 -0.01958 1.05012 D15 -3.11603 0.00011 0.00000 -0.02018 -0.02018 -3.13621 D16 -3.09465 -0.00061 0.00000 -0.05277 -0.05278 3.13576 D17 -1.02767 -0.00050 0.00000 -0.05541 -0.05542 -1.08309 D18 1.10056 -0.00056 0.00000 -0.04404 -0.04404 1.05652 D19 -1.02673 0.00035 0.00000 -0.05553 -0.05552 -1.08225 D20 1.04025 0.00046 0.00000 -0.05817 -0.05816 0.98209 D21 -3.11470 0.00040 0.00000 -0.04680 -0.04678 3.12170 D22 1.05259 -0.00039 0.00000 -0.06211 -0.06211 0.99048 D23 3.11957 -0.00028 0.00000 -0.06475 -0.06475 3.05481 D24 -1.03538 -0.00035 0.00000 -0.05338 -0.05338 -1.08876 D25 3.06157 0.00051 0.00000 -0.03707 -0.03708 3.02448 D26 -1.12260 0.00056 0.00000 -0.03073 -0.03075 -1.15335 D27 0.97119 0.00061 0.00000 -0.03276 -0.03278 0.93841 D28 1.04299 -0.00051 0.00000 -0.04334 -0.04333 0.99965 D29 -3.14118 -0.00046 0.00000 -0.03701 -0.03700 3.10501 D30 -1.04739 -0.00041 0.00000 -0.03904 -0.03903 -1.08642 D31 -1.03161 -0.00026 0.00000 -0.04089 -0.04088 -1.07249 D32 1.06741 -0.00022 0.00000 -0.03455 -0.03454 1.03287 D33 -3.12198 -0.00017 0.00000 -0.03658 -0.03658 3.12462 D34 -0.21576 -0.00005 0.00000 0.12069 0.12118 -0.09458 D35 2.58198 -0.00075 0.00000 0.03014 0.03040 2.61239 D36 -2.00152 -0.00025 0.00000 0.11031 0.10939 -1.89213 D37 -2.82486 0.00088 0.00000 0.11541 0.11601 -2.70885 D38 -0.02711 0.00018 0.00000 0.02486 0.02524 -0.00187 D39 1.67257 0.00068 0.00000 0.10503 0.10422 1.77679 D40 0.07791 -0.00235 0.00000 -0.10316 -0.10514 -0.02724 D41 -2.05946 -0.00158 0.00000 -0.14071 -0.14008 -2.19954 D42 2.20576 -0.00143 0.00000 -0.10291 -0.10156 2.10420 D43 2.02138 -0.00258 0.00000 -0.04000 -0.04094 1.98044 D44 -2.01167 -0.00183 0.00000 -0.02872 -0.02778 -2.03944 D45 1.95792 0.00333 0.00000 0.13797 0.13718 2.09510 Item Value Threshold Converged? Maximum Force 0.016699 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.689064 0.001800 NO RMS Displacement 0.211697 0.001200 NO Predicted change in Energy=-4.153268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086631 0.014022 0.028662 2 6 0 0.232583 0.128369 1.553313 3 6 0 1.247440 -0.426106 2.324934 4 1 0 2.000940 -1.078023 1.904094 5 1 0 1.562646 0.062289 3.238242 6 1 0 -0.190209 1.050392 1.940098 7 6 0 0.374856 1.418766 -0.545580 8 1 0 0.246219 1.424653 -1.631070 9 1 0 -0.304208 2.165330 -0.125552 10 1 0 1.397916 1.732748 -0.321569 11 6 0 1.060295 -0.987388 -0.607989 12 1 0 0.894861 -1.019288 -1.687186 13 1 0 2.103737 -0.700159 -0.457707 14 1 0 0.915317 -1.998588 -0.222751 15 6 0 -1.359914 -0.377216 -0.322784 16 1 0 -1.515013 -0.348029 -1.404910 17 1 0 -1.591900 -1.380733 0.034039 18 1 0 -2.073036 0.313814 0.135314 19 5 0 -0.320408 -1.205036 2.552915 20 1 0 0.619805 -1.708794 3.215756 21 1 0 -0.600987 -2.071517 1.784508 22 1 0 -1.111929 -0.776319 3.334070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535884 0.000000 3 C 2.610374 1.390243 0.000000 4 H 2.893853 2.169221 1.081603 0.000000 5 H 3.533037 2.147655 1.082597 1.808967 0.000000 6 H 2.191869 1.085578 2.096420 3.054927 2.394583 7 C 1.544711 2.467938 3.522046 3.857332 4.191442 8 H 2.184046 3.438144 4.480817 4.673310 5.224865 9 H 2.191955 2.693686 3.889477 4.466824 4.384409 10 H 2.190011 2.728958 3.418665 3.635609 3.935711 11 C 1.534981 2.569290 2.992006 2.683951 4.018417 12 H 2.159884 3.500938 4.071030 3.758211 5.086805 13 H 2.194385 2.869125 2.924285 2.394045 3.812367 14 H 2.191010 2.853853 3.012259 2.559196 4.079794 15 C 1.539180 2.512251 3.716329 4.092122 4.627681 16 H 2.179787 3.468736 4.642087 4.883065 5.585625 17 H 2.182392 2.813240 3.771122 4.061679 4.722329 18 H 2.182983 2.713114 4.045674 4.654361 4.786398 19 B 2.832602 1.755839 1.765461 2.413660 2.371007 20 H 3.661959 2.507754 1.683086 2.006455 2.006537 21 H 2.811634 2.363850 2.533006 2.787714 3.368646 22 H 3.603735 2.407751 2.589908 3.438867 2.804603 6 7 8 9 10 6 H 0.000000 7 C 2.575577 0.000000 8 H 3.617151 1.093101 0.000000 9 H 2.350105 1.093119 1.765831 0.000000 10 H 2.846557 1.093352 1.770910 1.767137 0.000000 11 C 3.494146 2.502658 2.743602 3.469041 2.755932 12 H 4.314874 2.741856 2.529176 3.744097 3.113146 13 H 3.751811 2.736164 3.056465 3.757600 2.536879 14 H 3.898253 3.474856 3.761600 4.339920 3.763713 15 C 2.920088 2.506914 2.745543 2.760065 3.472402 16 H 3.860022 2.726099 2.509081 3.069166 3.740109 17 H 3.392369 3.470054 3.744523 3.776001 4.331191 18 H 2.710135 2.770688 3.119779 2.573892 3.777515 19 B 2.340822 4.119272 4.974139 4.305092 4.454870 20 H 3.145876 4.897886 5.783579 5.198748 4.996233 21 H 3.152659 4.308556 4.960558 4.656961 4.785771 22 H 2.475802 4.699001 5.598344 4.612450 5.094942 11 12 13 14 15 11 C 0.000000 12 H 1.092269 0.000000 13 H 1.092638 1.753523 0.000000 14 H 1.091766 1.761822 1.775799 0.000000 15 C 2.512183 2.712537 3.481289 2.795627 0.000000 16 H 2.770572 2.517491 3.757198 3.166757 1.093574 17 H 2.757001 3.045855 3.789819 2.594961 1.090039 18 H 3.473239 3.729220 4.338807 3.795480 1.093581 19 B 3.456158 4.414729 3.898105 3.140233 3.167887 20 H 3.916056 4.958822 4.088243 3.463328 4.267746 21 H 3.107932 3.923953 3.771430 2.516662 2.808435 22 H 4.505878 5.412878 4.972312 4.272545 3.686918 16 17 18 19 20 16 H 0.000000 17 H 1.772840 0.000000 18 H 1.766839 1.764437 0.000000 19 B 4.222075 2.827066 3.350135 0.000000 20 H 5.268746 3.888778 4.564150 1.255839 0.000000 21 H 3.738749 2.126790 3.252164 1.191622 1.915821 22 H 4.775337 3.389085 3.513425 1.191851 1.970384 21 22 21 H 0.000000 22 H 2.083205 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679573 -0.009333 0.000861 2 6 0 -0.723215 0.155496 -0.602428 3 6 0 -1.768928 0.893567 -0.059738 4 1 0 -1.699747 1.362647 0.912395 5 1 0 -2.500150 1.356905 -0.709851 6 1 0 -0.716049 0.092862 -1.686174 7 6 0 1.645410 0.773697 -0.915739 8 1 0 2.676820 0.664980 -0.570421 9 1 0 1.598369 0.408326 -1.944914 10 1 0 1.399880 1.839065 -0.926895 11 6 0 0.802213 0.539883 1.428967 12 1 0 1.820203 0.383116 1.792521 13 1 0 0.613600 1.615149 1.474642 14 1 0 0.124498 0.034694 2.119936 15 6 0 1.076744 -1.496285 -0.016617 16 1 0 2.116498 -1.621233 0.298347 17 1 0 0.440159 -2.079526 0.648795 18 1 0 0.980343 -1.913858 -1.022729 19 5 0 -2.024805 -0.851894 0.009126 20 1 0 -2.941792 -0.164074 0.522126 21 1 0 -1.560110 -1.421352 0.947071 22 1 0 -2.499281 -1.440380 -0.912321 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5462304 1.9535945 1.8193134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.9782143321 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.15D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992873 0.116441 -0.005201 0.024853 Ang= 13.69 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) = -262.552052260 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001691921 0.000162175 -0.000061544 2 6 -0.003117905 0.001989668 -0.003339812 3 6 0.019882748 0.005049476 0.007757919 4 1 -0.000854445 -0.000548527 -0.002162558 5 1 0.000709709 0.001864565 -0.000919936 6 1 -0.002398076 -0.002803658 0.001627925 7 6 0.000676991 -0.000302530 0.000231771 8 1 0.000295182 -0.000092065 0.000159706 9 1 -0.000235413 -0.000131016 -0.000132301 10 1 0.000021599 0.000136700 -0.000217214 11 6 -0.000852951 -0.000120184 -0.000083225 12 1 -0.000627777 -0.000684468 -0.000224347 13 1 0.000175288 0.000098065 0.001393124 14 1 0.000158857 -0.000359648 0.000609876 15 6 -0.000867348 0.001246476 -0.002518085 16 1 0.000089688 0.000133679 -0.000175005 17 1 -0.000185058 0.000803005 -0.000907153 18 1 0.000077698 -0.000212033 0.000044445 19 5 -0.005857772 -0.008847670 -0.000338313 20 1 -0.007983310 0.003226414 -0.004012637 21 1 0.000164857 -0.001069649 0.001918696 22 1 0.002419359 0.000461225 0.001348667 ------------------------------------------------------------------- Cartesian Forces: Max 0.019882748 RMS 0.003407943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026114720 RMS 0.003101963 Search for a saddle point. Step number 5 out of a maximum of 113 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 --- -0.15978 0.00097 0.00341 0.00365 0.00544 Eigenvalues --- 0.01271 0.01618 0.02716 0.02976 0.04372 Eigenvalues --- 0.04496 0.04510 0.04547 0.04603 0.04626 Eigenvalues --- 0.04631 0.04697 0.04830 0.05298 0.05755 Eigenvalues --- 0.06217 0.07247 0.07444 0.09689 0.11494 Eigenvalues --- 0.11788 0.11879 0.12297 0.12398 0.12451 Eigenvalues --- 0.13458 0.13940 0.14372 0.14471 0.15140 Eigenvalues --- 0.15422 0.17501 0.17639 0.19432 0.22001 Eigenvalues --- 0.23756 0.24289 0.25644 0.26338 0.26892 Eigenvalues --- 0.30991 0.32765 0.32868 0.32881 0.33080 Eigenvalues --- 0.33200 0.33428 0.33888 0.34096 0.34242 Eigenvalues --- 0.34625 0.35198 0.35862 0.38092 0.58596 Eigenvectors required to have negative eigenvalues: R9 D45 R19 A12 R5 1 0.70251 0.28312 -0.23932 0.23528 -0.19413 D44 A15 D35 A34 A14 1 0.18186 -0.17762 0.16600 0.15373 -0.15174 RFO step: Lambda0=2.059600784D-04 Lambda=-5.59544667D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06626087 RMS(Int)= 0.00195029 Iteration 2 RMS(Cart)= 0.00331670 RMS(Int)= 0.00019819 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00019808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90240 0.00210 0.00000 0.00589 0.00589 2.90829 R2 2.91908 -0.00023 0.00000 0.00062 0.00062 2.91970 R3 2.90069 -0.00073 0.00000 -0.00011 -0.00011 2.90058 R4 2.90863 0.00114 0.00000 -0.00085 -0.00085 2.90778 R5 2.62718 0.00813 0.00000 0.03659 0.03659 2.66377 R6 2.05145 -0.00087 0.00000 -0.00122 -0.00122 2.05022 R7 2.04393 0.00058 0.00000 0.00070 0.00070 2.04464 R8 2.04581 0.00027 0.00000 -0.00115 -0.00115 2.04466 R9 3.18057 0.00837 0.00000 0.03692 0.03692 3.21749 R10 2.06566 -0.00019 0.00000 -0.00007 -0.00007 2.06559 R11 2.06570 0.00001 0.00000 0.00008 0.00008 2.06578 R12 2.06613 0.00002 0.00000 0.00002 0.00002 2.06615 R13 2.06409 0.00034 0.00000 0.00060 0.00060 2.06469 R14 2.06479 0.00038 0.00000 0.00100 0.00100 2.06579 R15 2.06314 0.00053 0.00000 0.00047 0.00047 2.06361 R16 2.06655 0.00016 0.00000 -0.00020 -0.00020 2.06636 R17 2.05988 -0.00100 0.00000 -0.00096 -0.00096 2.05892 R18 2.06657 -0.00017 0.00000 -0.00028 -0.00028 2.06629 R19 2.37319 -0.00289 0.00000 -0.02759 -0.02759 2.34561 R20 2.25184 -0.00050 0.00000 -0.00279 -0.00279 2.24905 R21 2.25227 -0.00056 0.00000 -0.00107 -0.00107 2.25120 A1 1.85834 -0.00041 0.00000 0.00299 0.00299 1.86133 A2 1.98234 -0.00272 0.00000 -0.01687 -0.01688 1.96546 A3 1.91229 0.00357 0.00000 0.01861 0.01864 1.93093 A4 1.89730 0.00189 0.00000 0.00308 0.00307 1.90037 A5 1.89825 -0.00216 0.00000 -0.00892 -0.00895 1.88929 A6 1.91305 -0.00023 0.00000 0.00099 0.00104 1.91409 A7 2.20265 -0.00215 0.00000 -0.02181 -0.02207 2.18058 A8 1.96050 0.00217 0.00000 0.01090 0.01055 1.97105 A9 2.01008 -0.00036 0.00000 -0.00632 -0.00653 2.00355 A10 2.13292 -0.00122 0.00000 -0.02312 -0.02339 2.10953 A11 2.09538 -0.00042 0.00000 0.00304 0.00301 2.09839 A12 1.90234 -0.00222 0.00000 -0.07971 -0.08043 1.82191 A13 1.97939 0.00133 0.00000 0.03457 0.03419 2.01359 A14 1.57717 0.00151 0.00000 0.03218 0.03098 1.60815 A15 1.57667 0.00201 0.00000 0.02527 0.02510 1.60176 A16 1.93061 -0.00011 0.00000 -0.00014 -0.00014 1.93046 A17 1.94156 -0.00018 0.00000 -0.00175 -0.00175 1.93981 A18 1.93861 0.00036 0.00000 0.00336 0.00336 1.94198 A19 1.88051 0.00009 0.00000 0.00009 0.00009 1.88060 A20 1.88812 -0.00022 0.00000 -0.00297 -0.00297 1.88515 A21 1.88223 0.00006 0.00000 0.00131 0.00131 1.88354 A22 1.91004 0.00049 0.00000 0.00689 0.00690 1.91694 A23 1.95758 -0.00101 0.00000 -0.00464 -0.00467 1.95291 A24 1.95375 -0.00026 0.00000 -0.00528 -0.00531 1.94845 A25 1.86316 0.00090 0.00000 0.00803 0.00803 1.87118 A26 1.87703 -0.00009 0.00000 0.00089 0.00090 1.87793 A27 1.89838 0.00007 0.00000 -0.00505 -0.00511 1.89327 A28 1.93098 -0.00042 0.00000 -0.00551 -0.00550 1.92548 A29 1.93829 0.00088 0.00000 0.00688 0.00687 1.94517 A30 1.93540 -0.00002 0.00000 0.00081 0.00080 1.93621 A31 1.89474 -0.00031 0.00000 -0.00288 -0.00286 1.89188 A32 1.88091 0.00010 0.00000 0.00063 0.00063 1.88153 A33 1.88161 -0.00026 0.00000 -0.00005 -0.00007 1.88154 A34 1.79769 -0.00125 0.00000 -0.00542 -0.00529 1.79240 A35 1.87084 -0.00180 0.00000 -0.03939 -0.03913 1.83171 A36 2.12683 0.00151 0.00000 0.03774 0.03769 2.16452 A37 1.25994 0.02611 0.00000 0.06334 0.06334 1.32328 D1 -1.92077 0.00196 0.00000 0.13714 0.13723 -1.78354 D2 0.70602 0.00131 0.00000 0.09926 0.09922 0.80524 D3 0.16673 0.00244 0.00000 0.13304 0.13315 0.29988 D4 2.79352 0.00179 0.00000 0.09516 0.09514 2.88866 D5 2.31243 0.00289 0.00000 0.13638 0.13637 2.44880 D6 -1.34397 0.00224 0.00000 0.09850 0.09836 -1.24561 D7 -3.09851 -0.00186 0.00000 -0.02682 -0.02683 -3.12533 D8 -1.00916 -0.00195 0.00000 -0.02795 -0.02796 -1.03712 D9 1.08770 -0.00175 0.00000 -0.02521 -0.02521 1.06249 D10 1.04278 0.00056 0.00000 -0.01011 -0.01010 1.03268 D11 3.13213 0.00048 0.00000 -0.01125 -0.01123 3.12090 D12 -1.05420 0.00068 0.00000 -0.00850 -0.00849 -1.06269 D13 -1.03923 0.00100 0.00000 -0.00793 -0.00794 -1.04717 D14 1.05012 0.00091 0.00000 -0.00906 -0.00907 1.04105 D15 -3.13621 0.00111 0.00000 -0.00632 -0.00633 3.14065 D16 3.13576 0.00084 0.00000 -0.02074 -0.02075 3.11501 D17 -1.08309 0.00165 0.00000 -0.00912 -0.00914 -1.09223 D18 1.05652 0.00080 0.00000 -0.02307 -0.02306 1.03346 D19 -1.08225 -0.00007 0.00000 -0.02536 -0.02534 -1.10759 D20 0.98209 0.00074 0.00000 -0.01373 -0.01373 0.96835 D21 3.12170 -0.00011 0.00000 -0.02768 -0.02765 3.09405 D22 0.99048 -0.00171 0.00000 -0.03375 -0.03377 0.95672 D23 3.05481 -0.00089 0.00000 -0.02213 -0.02215 3.03266 D24 -1.08876 -0.00174 0.00000 -0.03608 -0.03607 -1.12483 D25 3.02448 0.00030 0.00000 -0.01603 -0.01606 3.00843 D26 -1.15335 0.00021 0.00000 -0.01877 -0.01881 -1.17216 D27 0.93841 0.00046 0.00000 -0.01375 -0.01378 0.92463 D28 0.99965 0.00003 0.00000 -0.02486 -0.02484 0.97482 D29 3.10501 -0.00005 0.00000 -0.02760 -0.02759 3.07742 D30 -1.08642 0.00020 0.00000 -0.02258 -0.02256 -1.10898 D31 -1.07249 -0.00084 0.00000 -0.02388 -0.02386 -1.09635 D32 1.03287 -0.00093 0.00000 -0.02662 -0.02661 1.00625 D33 3.12462 -0.00068 0.00000 -0.02161 -0.02159 3.10304 D34 -0.09458 -0.00055 0.00000 -0.07585 -0.07525 -0.16983 D35 2.61239 -0.00110 0.00000 -0.02780 -0.02776 2.58463 D36 -1.89213 -0.00026 0.00000 -0.04774 -0.04806 -1.94020 D37 -2.70885 -0.00050 0.00000 -0.04120 -0.04080 -2.74965 D38 -0.00187 -0.00104 0.00000 0.00685 0.00668 0.00481 D39 1.77679 -0.00021 0.00000 -0.01308 -0.01362 1.76317 D40 -0.02724 0.00050 0.00000 0.00670 0.00662 -0.02062 D41 -2.19954 0.00173 0.00000 0.03766 0.03814 -2.16140 D42 2.10420 0.00037 0.00000 0.00256 0.00216 2.10636 D43 1.98044 0.00333 0.00000 0.03705 0.03686 2.01730 D44 -2.03944 0.00339 0.00000 0.05666 0.05684 -1.98260 D45 2.09510 -0.00251 0.00000 -0.03350 -0.03376 2.06134 Item Value Threshold Converged? Maximum Force 0.026115 0.000450 NO RMS Force 0.003102 0.000300 NO Maximum Displacement 0.193090 0.001800 NO RMS Displacement 0.065889 0.001200 NO Predicted change in Energy=-3.071431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061814 0.010360 0.032685 2 6 0 0.193117 0.109906 1.562838 3 6 0 1.289803 -0.363222 2.311450 4 1 0 2.053452 -0.975845 1.850794 5 1 0 1.586761 0.141632 3.221197 6 1 0 -0.291604 0.989909 1.972368 7 6 0 0.395705 1.409164 -0.532119 8 1 0 0.305610 1.415763 -1.621445 9 1 0 -0.285757 2.166987 -0.136746 10 1 0 1.415827 1.707340 -0.275451 11 6 0 1.027579 -1.015062 -0.577062 12 1 0 0.877708 -1.068320 -1.658012 13 1 0 2.072426 -0.741410 -0.408471 14 1 0 0.861937 -2.015194 -0.171114 15 6 0 -1.382951 -0.337992 -0.366062 16 1 0 -1.503144 -0.274974 -1.451076 17 1 0 -1.652295 -1.344708 -0.048168 18 1 0 -2.092669 0.357710 0.089896 19 5 0 -0.307431 -1.256250 2.546836 20 1 0 0.666751 -1.684845 3.185549 21 1 0 -0.561443 -2.162179 1.817990 22 1 0 -1.055555 -0.835582 3.372973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538999 0.000000 3 C 2.615394 1.409606 0.000000 4 H 2.871365 2.173158 1.081975 0.000000 5 H 3.536850 2.166427 1.081990 1.828814 0.000000 6 H 2.201543 1.084931 2.108740 3.062393 2.409855 7 C 1.545037 2.473451 3.467946 3.756949 4.136742 8 H 2.184203 3.443484 4.427312 4.564119 5.168747 9 H 2.191017 2.710995 3.857203 4.393132 4.345593 10 H 2.192724 2.725091 3.315895 3.482378 3.834998 11 C 1.534921 2.557548 2.972736 2.635989 4.009664 12 H 2.165107 3.497249 4.052606 3.701708 5.076753 13 H 2.191423 2.853523 2.855432 2.271474 3.766978 14 H 2.187372 2.823112 3.012508 2.566723 4.084733 15 C 1.538732 2.530861 3.783295 4.138861 4.681630 16 H 2.175329 3.479815 4.686677 4.903360 5.617047 17 H 2.186531 2.848998 3.897057 4.180273 4.836263 18 H 2.183054 2.730529 4.110495 4.697814 4.836316 19 B 2.839295 1.756469 1.845010 2.477271 2.448837 20 H 3.630457 2.465491 1.702624 2.051144 2.045411 21 H 2.880224 2.407661 2.628091 2.871609 3.448379 22 H 3.622383 2.393683 2.617377 3.464481 2.821315 6 7 8 9 10 6 H 0.000000 7 C 2.630708 0.000000 8 H 3.667903 1.093065 0.000000 9 H 2.415349 1.093164 1.765894 0.000000 10 H 2.912510 1.093360 1.768983 1.768022 0.000000 11 C 3.501392 2.505624 2.742423 3.470470 2.766438 12 H 4.333965 2.763673 2.549374 3.759670 3.147275 13 H 3.775512 2.729770 3.040779 3.754149 2.538738 14 H 3.867275 3.474755 3.766222 4.336937 3.764962 15 C 2.902174 2.498749 2.739139 2.744329 3.467672 16 H 3.845482 2.699339 2.481776 3.028642 3.719147 17 H 3.374090 3.465880 3.732131 3.769254 4.333593 18 H 2.680898 2.772087 3.130481 2.567057 3.776841 19 B 2.318511 4.132650 4.988992 4.349786 4.440471 20 H 3.089427 4.844317 5.731613 5.175087 4.903728 21 H 3.167381 4.381054 5.038171 4.758012 4.823408 22 H 2.424404 4.732313 5.644957 4.682536 5.087748 11 12 13 14 15 11 C 0.000000 12 H 1.092588 0.000000 13 H 1.093167 1.759424 0.000000 14 H 1.092015 1.762862 1.773175 0.000000 15 C 2.512687 2.704273 3.479105 2.809009 0.000000 16 H 2.777802 2.518070 3.753569 3.203166 1.093469 17 H 2.751385 3.011462 3.790427 2.605001 1.089532 18 H 3.473512 3.729864 4.336410 3.798486 1.093434 19 B 3.405754 4.372713 3.829179 3.054614 3.238042 20 H 3.838756 4.887196 3.972778 3.378522 4.316159 21 H 3.094696 3.917942 3.730010 2.450336 2.961860 22 H 4.469277 5.394671 4.908406 4.198668 3.786181 16 17 18 19 20 16 H 0.000000 17 H 1.770516 0.000000 18 H 1.767038 1.763865 0.000000 19 B 4.286716 2.924129 3.439258 0.000000 20 H 5.309846 3.993819 4.622716 1.241241 0.000000 21 H 3.890390 2.311009 3.417720 1.190145 1.899085 22 H 4.877096 3.509916 3.643919 1.191282 1.929434 21 22 21 H 0.000000 22 H 2.102850 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677656 -0.013214 -0.000448 2 6 0 -0.732253 0.131662 -0.600188 3 6 0 -1.764682 0.920813 -0.054003 4 1 0 -1.665432 1.361847 0.929007 5 1 0 -2.490944 1.392582 -0.702601 6 1 0 -0.741044 0.056507 -1.682477 7 6 0 1.611788 0.882544 -0.844342 8 1 0 2.640668 0.814969 -0.481531 9 1 0 1.607885 0.577704 -1.894134 10 1 0 1.304902 1.930899 -0.797335 11 6 0 0.745219 0.439692 1.464575 12 1 0 1.756261 0.292662 1.851777 13 1 0 0.507953 1.501128 1.574449 14 1 0 0.063360 -0.134447 2.095391 15 6 0 1.169562 -1.466577 -0.116459 16 1 0 2.218102 -1.537852 0.185464 17 1 0 0.584334 -2.136685 0.512463 18 1 0 1.093399 -1.823759 -1.147100 19 5 0 -2.017595 -0.906079 -0.003389 20 1 0 -2.913051 -0.208292 0.498538 21 1 0 -1.599545 -1.509003 0.933715 22 1 0 -2.522609 -1.417377 -0.953489 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5065959 1.9566345 1.8094605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.0700800127 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.44D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999497 -0.029083 0.003671 -0.012096 Ang= -3.63 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) = -262.554502283 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001092168 0.001270137 0.000424502 2 6 0.001484529 -0.003001725 0.001587503 3 6 -0.005929550 0.000780376 -0.001552868 4 1 -0.000499230 -0.000420915 0.000544678 5 1 -0.000027446 -0.000473184 0.000054229 6 1 -0.000964150 -0.000777430 -0.000256476 7 6 0.000982678 -0.000175951 -0.000012078 8 1 0.000060135 -0.000008681 -0.000042450 9 1 -0.000039218 -0.000041248 -0.000024028 10 1 -0.000035085 -0.000007949 0.000057701 11 6 -0.000840265 -0.000464334 -0.000310962 12 1 -0.000151287 -0.000178512 0.000051879 13 1 -0.000142942 0.000048514 -0.000007991 14 1 -0.000002792 -0.000295220 0.000209338 15 6 -0.000172594 0.000848205 0.000151170 16 1 -0.000053361 -0.000032527 0.000049944 17 1 0.000062443 -0.000292994 0.000195196 18 1 -0.000004626 -0.000043173 -0.000003490 19 5 0.003860590 0.003455668 -0.001089163 20 1 0.001034146 0.000139162 0.000512765 21 1 0.000225337 0.000204875 -0.000863234 22 1 0.000060520 -0.000533094 0.000323835 ------------------------------------------------------------------- Cartesian Forces: Max 0.005929550 RMS 0.001175598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012360463 RMS 0.001430468 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16226 -0.00715 0.00201 0.00342 0.00367 Eigenvalues --- 0.01304 0.01644 0.02755 0.02977 0.04373 Eigenvalues --- 0.04495 0.04510 0.04546 0.04608 0.04626 Eigenvalues --- 0.04634 0.04703 0.04828 0.05341 0.05796 Eigenvalues --- 0.06383 0.07283 0.07747 0.09902 0.11553 Eigenvalues --- 0.11790 0.11880 0.12292 0.12397 0.12453 Eigenvalues --- 0.13708 0.13940 0.14373 0.14484 0.15157 Eigenvalues --- 0.15595 0.17497 0.17637 0.19529 0.22051 Eigenvalues --- 0.23756 0.24296 0.25649 0.26339 0.26894 Eigenvalues --- 0.30995 0.32765 0.32868 0.32881 0.33080 Eigenvalues --- 0.33202 0.33428 0.33888 0.34097 0.34249 Eigenvalues --- 0.34625 0.35201 0.35876 0.38208 0.59950 Eigenvectors required to have negative eigenvalues: R9 D45 A12 R19 R5 1 0.69175 0.28980 0.24440 -0.23301 -0.19423 A15 D44 D35 D3 A34 1 -0.17714 0.16956 0.16927 -0.15208 0.15086 RFO step: Lambda0=1.229674090D-04 Lambda=-8.93647471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15270589 RMS(Int)= 0.02376254 Iteration 2 RMS(Cart)= 0.06095390 RMS(Int)= 0.00115974 Iteration 3 RMS(Cart)= 0.00174193 RMS(Int)= 0.00026176 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00026176 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90829 -0.00084 0.00000 -0.00952 -0.00952 2.89876 R2 2.91970 0.00001 0.00000 -0.00012 -0.00012 2.91958 R3 2.90058 -0.00010 0.00000 0.00041 0.00041 2.90099 R4 2.90778 -0.00005 0.00000 0.00058 0.00058 2.90836 R5 2.66377 -0.00315 0.00000 -0.06064 -0.06064 2.60313 R6 2.05022 -0.00030 0.00000 -0.00411 -0.00411 2.04612 R7 2.04464 -0.00035 0.00000 -0.00141 -0.00141 2.04323 R8 2.04466 -0.00018 0.00000 -0.00141 -0.00141 2.04325 R9 3.21749 -0.00500 0.00000 0.05640 0.05640 3.27389 R10 2.06559 0.00004 0.00000 0.00046 0.00046 2.06605 R11 2.06578 -0.00001 0.00000 0.00034 0.00034 2.06612 R12 2.06615 -0.00002 0.00000 -0.00152 -0.00152 2.06463 R13 2.06469 -0.00002 0.00000 -0.00030 -0.00030 2.06440 R14 2.06579 -0.00013 0.00000 -0.00073 -0.00073 2.06506 R15 2.06361 0.00035 0.00000 -0.00213 -0.00213 2.06148 R16 2.06636 -0.00005 0.00000 -0.00107 -0.00107 2.06529 R17 2.05892 0.00031 0.00000 0.00524 0.00524 2.06416 R18 2.06629 -0.00003 0.00000 -0.00017 -0.00017 2.06613 R19 2.34561 -0.00133 0.00000 -0.03941 -0.03941 2.30619 R20 2.24905 0.00033 0.00000 0.00033 0.00033 2.24938 R21 2.25120 -0.00000 0.00000 0.00317 0.00317 2.25436 A1 1.86133 0.00009 0.00000 -0.00124 -0.00125 1.86008 A2 1.96546 0.00032 0.00000 0.02922 0.02906 1.99452 A3 1.93093 -0.00049 0.00000 -0.03105 -0.03091 1.90003 A4 1.90037 -0.00007 0.00000 -0.00261 -0.00268 1.89769 A5 1.88929 0.00043 0.00000 0.01760 0.01758 1.90688 A6 1.91409 -0.00025 0.00000 -0.01123 -0.01109 1.90299 A7 2.18058 -0.00018 0.00000 0.00828 0.00804 2.18863 A8 1.97105 0.00009 0.00000 -0.01065 -0.01101 1.96003 A9 2.00355 0.00001 0.00000 0.02117 0.02103 2.02458 A10 2.10953 0.00018 0.00000 0.00891 0.00919 2.11872 A11 2.09839 0.00033 0.00000 0.01364 0.01405 2.11244 A12 1.82191 -0.00065 0.00000 0.07521 0.07484 1.89675 A13 2.01359 -0.00019 0.00000 -0.01682 -0.01777 1.99581 A14 1.60815 -0.00074 0.00000 -0.04471 -0.04501 1.56314 A15 1.60176 0.00052 0.00000 -0.05373 -0.05405 1.54772 A16 1.93046 0.00003 0.00000 -0.00199 -0.00199 1.92847 A17 1.93981 -0.00005 0.00000 0.00212 0.00212 1.94193 A18 1.94198 -0.00004 0.00000 -0.00317 -0.00317 1.93881 A19 1.88060 0.00002 0.00000 0.00047 0.00047 1.88107 A20 1.88515 0.00001 0.00000 0.00180 0.00179 1.88695 A21 1.88354 0.00003 0.00000 0.00094 0.00094 1.88448 A22 1.91694 0.00005 0.00000 -0.00513 -0.00513 1.91181 A23 1.95291 -0.00009 0.00000 0.00151 0.00151 1.95442 A24 1.94845 -0.00004 0.00000 0.00068 0.00068 1.94913 A25 1.87118 0.00009 0.00000 0.00263 0.00263 1.87381 A26 1.87793 -0.00004 0.00000 0.00453 0.00453 1.88247 A27 1.89327 0.00004 0.00000 -0.00398 -0.00398 1.88929 A28 1.92548 0.00014 0.00000 0.00736 0.00735 1.93283 A29 1.94517 -0.00028 0.00000 -0.01127 -0.01126 1.93391 A30 1.93621 0.00006 0.00000 0.00434 0.00432 1.94053 A31 1.89188 0.00006 0.00000 -0.00150 -0.00148 1.89039 A32 1.88153 -0.00004 0.00000 -0.00035 -0.00039 1.88114 A33 1.88154 0.00006 0.00000 0.00149 0.00150 1.88304 A34 1.79240 0.00080 0.00000 0.05056 0.05071 1.84312 A35 1.83171 -0.00071 0.00000 -0.03330 -0.03310 1.79861 A36 2.16452 0.00027 0.00000 -0.01896 -0.01871 2.14581 A37 1.32328 -0.01236 0.00000 -0.07835 -0.07835 1.24493 D1 -1.78354 0.00132 0.00000 0.26539 0.26553 -1.51801 D2 0.80524 0.00118 0.00000 0.30847 0.30834 1.11358 D3 0.29988 0.00148 0.00000 0.27826 0.27856 0.57844 D4 2.88866 0.00134 0.00000 0.32133 0.32137 -3.07315 D5 2.44880 0.00102 0.00000 0.26165 0.26160 2.71040 D6 -1.24561 0.00088 0.00000 0.30472 0.30442 -0.94119 D7 -3.12533 0.00019 0.00000 0.00842 0.00836 -3.11698 D8 -1.03712 0.00021 0.00000 0.00908 0.00902 -1.02810 D9 1.06249 0.00019 0.00000 0.00957 0.00951 1.07199 D10 1.03268 -0.00020 0.00000 -0.02438 -0.02430 1.00839 D11 3.12090 -0.00019 0.00000 -0.02372 -0.02364 3.09726 D12 -1.06269 -0.00020 0.00000 -0.02323 -0.02315 -1.08583 D13 -1.04717 -0.00011 0.00000 -0.01955 -0.01956 -1.06673 D14 1.04105 -0.00010 0.00000 -0.01888 -0.01890 1.02215 D15 3.14065 -0.00011 0.00000 -0.01839 -0.01841 3.12224 D16 3.11501 -0.00040 0.00000 -0.02417 -0.02427 3.09074 D17 -1.09223 -0.00032 0.00000 -0.02330 -0.02341 -1.11564 D18 1.03346 -0.00037 0.00000 -0.02689 -0.02699 1.00647 D19 -1.10759 -0.00015 0.00000 -0.00961 -0.00955 -1.11714 D20 0.96835 -0.00006 0.00000 -0.00874 -0.00869 0.95966 D21 3.09405 -0.00011 0.00000 -0.01233 -0.01228 3.08177 D22 0.95672 0.00019 0.00000 0.00364 0.00369 0.96040 D23 3.03266 0.00028 0.00000 0.00450 0.00455 3.03721 D24 -1.12483 0.00023 0.00000 0.00091 0.00096 -1.12387 D25 3.00843 0.00010 0.00000 -0.00832 -0.00850 2.99993 D26 -1.17216 0.00009 0.00000 -0.01270 -0.01290 -1.18505 D27 0.92463 0.00002 0.00000 -0.01543 -0.01564 0.90899 D28 0.97482 0.00002 0.00000 0.00015 0.00019 0.97501 D29 3.07742 0.00001 0.00000 -0.00423 -0.00421 3.07322 D30 -1.10898 -0.00006 0.00000 -0.00696 -0.00694 -1.11593 D31 -1.09635 -0.00001 0.00000 -0.00063 -0.00046 -1.09681 D32 1.00625 -0.00002 0.00000 -0.00501 -0.00485 1.00140 D33 3.10304 -0.00009 0.00000 -0.00774 -0.00759 3.09544 D34 -0.16983 -0.00042 0.00000 -0.00176 -0.00140 -0.17124 D35 2.58463 0.00051 0.00000 0.01186 0.01180 2.59642 D36 -1.94020 0.00085 0.00000 -0.00011 0.00007 -1.94012 D37 -2.74965 -0.00030 0.00000 -0.03671 -0.03667 -2.78632 D38 0.00481 0.00063 0.00000 -0.02309 -0.02347 -0.01866 D39 1.76317 0.00097 0.00000 -0.03506 -0.03520 1.72798 D40 -0.02062 -0.00011 0.00000 0.06190 0.06203 0.04141 D41 -2.16140 0.00007 0.00000 0.05150 0.05289 -2.10851 D42 2.10636 0.00028 0.00000 0.07370 0.07218 2.17854 D43 2.01730 -0.00159 0.00000 -0.03965 -0.03948 1.97781 D44 -1.98260 -0.00122 0.00000 -0.05160 -0.05177 -2.03437 D45 2.06134 -0.00009 0.00000 -0.01201 -0.01208 2.04925 Item Value Threshold Converged? Maximum Force 0.012360 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.869722 0.001800 NO RMS Displacement 0.209738 0.001200 NO Predicted change in Energy=-5.117258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024213 0.008182 0.031301 2 6 0 0.086355 0.107813 1.560760 3 6 0 1.191176 -0.172176 2.334411 4 1 0 2.069916 -0.640384 1.912917 5 1 0 1.367059 0.349986 3.264731 6 1 0 -0.588599 0.858976 1.951347 7 6 0 0.514793 1.365880 -0.519094 8 1 0 0.472650 1.373794 -1.611559 9 1 0 -0.106027 2.188980 -0.155102 10 1 0 1.546289 1.562705 -0.217510 11 6 0 0.893356 -1.108267 -0.564331 12 1 0 0.751766 -1.143265 -1.646983 13 1 0 1.957352 -0.940768 -0.379861 14 1 0 0.626344 -2.085752 -0.160268 15 6 0 -1.438241 -0.213330 -0.393908 16 1 0 -1.540021 -0.145955 -1.479973 17 1 0 -1.789659 -1.197716 -0.076695 18 1 0 -2.096976 0.537705 0.050413 19 5 0 -0.080945 -1.389427 2.527033 20 1 0 0.878840 -1.610988 3.247491 21 1 0 -0.101206 -2.280215 1.737761 22 1 0 -0.962796 -1.192590 3.305969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533960 0.000000 3 C 2.588174 1.377519 0.000000 4 H 2.854123 2.149030 1.081231 0.000000 5 H 3.517831 2.145313 1.081242 1.817207 0.000000 6 H 2.187685 1.082758 2.092273 3.052418 2.410113 7 C 1.544975 2.468215 3.311434 3.515420 4.009455 8 H 2.182884 3.437374 4.298486 4.362351 5.062248 9 H 2.192621 2.704154 3.668169 4.125134 4.152968 10 H 2.189786 2.722198 3.106158 3.109101 3.691723 11 C 1.535136 2.578006 3.060665 2.782080 4.124635 12 H 2.161434 3.506791 4.121600 3.829268 5.170427 13 H 2.192393 2.892432 2.923189 2.315109 3.911207 14 H 2.187194 2.839939 3.194406 2.910513 4.267564 15 C 1.539039 2.499650 3.789360 4.220306 4.644639 16 H 2.180489 3.457680 4.691443 4.978735 5.586527 17 H 2.180822 2.811600 3.968695 4.377841 4.850297 18 H 2.186368 2.689403 4.066019 4.713788 4.729336 19 B 2.862349 1.789804 1.771184 2.358899 2.380435 20 H 3.700808 2.535226 1.732470 2.035147 2.020910 21 H 2.857358 2.401913 2.543633 2.726443 3.377188 22 H 3.624843 2.416096 2.573862 3.382731 2.794542 6 7 8 9 10 6 H 0.000000 7 C 2.752727 0.000000 8 H 3.753077 1.093307 0.000000 9 H 2.537502 1.093344 1.766539 0.000000 10 H 3.123607 1.092555 1.769678 1.768124 0.000000 11 C 3.520635 2.503349 2.726592 3.469592 2.771407 12 H 4.330534 2.761177 2.532736 3.750383 3.161792 13 H 3.893003 2.724149 3.013075 3.755446 2.542186 14 H 3.821835 3.472026 3.754774 4.337018 3.763086 15 C 2.715134 2.514740 2.766431 2.757338 3.477475 16 H 3.699871 2.726021 2.525430 3.043606 3.746817 17 H 3.128175 3.475377 3.753201 3.782918 4.332240 18 H 2.447849 2.798491 3.172408 2.594768 3.794178 19 B 2.375803 4.150362 5.006975 4.472077 4.346894 20 H 3.151839 4.814711 5.717017 5.194936 4.745951 21 H 3.183974 4.332073 4.989894 4.853520 4.615773 22 H 2.486754 4.833233 5.729652 4.914069 5.128554 11 12 13 14 15 11 C 0.000000 12 H 1.092431 0.000000 13 H 1.092783 1.760693 0.000000 14 H 1.090889 1.764747 1.769405 0.000000 15 C 2.503258 2.689072 3.472667 2.796974 0.000000 16 H 2.772321 2.504957 3.751479 3.193363 1.092902 17 H 2.728435 2.987911 3.768027 2.575396 1.092307 18 H 3.468316 3.717815 4.336888 3.787266 1.093346 19 B 3.253436 4.263380 3.578545 2.864736 3.428899 20 H 3.844858 4.918413 3.843185 3.449924 4.536750 21 H 2.768076 3.671063 3.242854 2.041974 3.256331 22 H 4.293208 5.241554 4.709143 3.916364 3.856694 16 17 18 19 20 16 H 0.000000 17 H 1.771358 0.000000 18 H 1.766259 1.766999 0.000000 19 B 4.441983 3.120233 3.729861 0.000000 20 H 5.508731 4.282744 4.867614 1.220384 0.000000 21 H 4.120566 2.704612 3.843295 1.190322 1.920323 22 H 4.932937 3.482261 3.857321 1.192958 1.889471 21 22 21 H 0.000000 22 H 2.093931 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681532 -0.016182 -0.004800 2 6 0 -0.716135 0.180263 -0.605609 3 6 0 -1.739690 0.898056 -0.027107 4 1 0 -1.671595 1.255447 0.991076 5 1 0 -2.469080 1.416693 -0.633812 6 1 0 -0.704942 0.157728 -1.688075 7 6 0 1.530266 1.192305 -0.458846 8 1 0 2.553489 1.103856 -0.083999 9 1 0 1.578526 1.255648 -1.549287 10 1 0 1.111343 2.129513 -0.084923 11 6 0 0.705207 -0.086913 1.528523 12 1 0 1.725109 -0.278724 1.869717 13 1 0 0.379039 0.850235 1.986281 14 1 0 0.070004 -0.890062 1.904698 15 6 0 1.291716 -1.308337 -0.576336 16 1 0 2.339765 -1.404725 -0.281823 17 1 0 0.751359 -2.185810 -0.214136 18 1 0 1.249888 -1.315445 -1.668859 19 5 0 -2.058444 -0.844145 -0.012152 20 1 0 -2.985514 -0.204141 0.457182 21 1 0 -1.608419 -1.468599 0.895813 22 1 0 -2.544121 -1.356046 -0.974037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5450140 1.9499302 1.8157973 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8585336170 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.90D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.990754 -0.134717 0.004829 -0.015304 Ang= -15.59 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) = -262.552814948 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001378200 -0.001942310 -0.000969561 2 6 -0.005596188 -0.000618059 -0.006996751 3 6 0.021250894 0.004850934 0.007096950 4 1 0.001460095 0.002076082 -0.001856385 5 1 0.000175317 0.001814531 -0.000293190 6 1 -0.002356541 -0.001418212 0.002171909 7 6 -0.001140733 0.000359603 0.000242257 8 1 -0.000164931 0.000036767 0.000163596 9 1 0.000098869 0.000190226 0.000027227 10 1 0.000155599 -0.000007398 -0.000096405 11 6 0.000708201 -0.000324586 0.000738549 12 1 0.000497864 0.000520015 -0.000103114 13 1 0.000417599 -0.000020799 -0.000121860 14 1 0.000260562 0.000889939 -0.000810971 15 6 -0.000135080 -0.000455187 0.000409406 16 1 0.000119093 -0.000247024 -0.000108296 17 1 -0.000063400 0.000529815 0.000012327 18 1 -0.000026227 0.000138085 -0.000083634 19 5 -0.011694215 -0.004301179 0.000233917 20 1 0.000357160 -0.003107674 0.000153534 21 1 -0.001661139 -0.000272036 0.001736391 22 1 -0.001284597 0.001308466 -0.001545896 ------------------------------------------------------------------- Cartesian Forces: Max 0.021250894 RMS 0.003526668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020009219 RMS 0.003380700 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15249 -0.01291 0.00345 0.00368 0.00560 Eigenvalues --- 0.01254 0.01708 0.02720 0.02992 0.04368 Eigenvalues --- 0.04494 0.04508 0.04546 0.04609 0.04626 Eigenvalues --- 0.04635 0.04698 0.04841 0.05362 0.05766 Eigenvalues --- 0.06303 0.07281 0.08031 0.10439 0.11513 Eigenvalues --- 0.11790 0.11880 0.12318 0.12450 0.12759 Eigenvalues --- 0.13669 0.13942 0.14369 0.14527 0.15174 Eigenvalues --- 0.16626 0.17609 0.17701 0.21042 0.22073 Eigenvalues --- 0.23756 0.24322 0.25645 0.26346 0.26895 Eigenvalues --- 0.30997 0.32765 0.32870 0.32882 0.33080 Eigenvalues --- 0.33202 0.33429 0.33888 0.34097 0.34273 Eigenvalues --- 0.34626 0.35209 0.35893 0.38343 0.60376 Eigenvectors required to have negative eigenvalues: R9 D45 R19 A12 R5 1 0.69973 0.27832 -0.22657 0.21270 -0.18363 A15 D44 D35 A34 D3 1 -0.17752 0.17446 0.17212 0.15390 -0.15049 RFO step: Lambda0=1.046697889D-06 Lambda=-1.42456868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.10429413 RMS(Int)= 0.00593346 Iteration 2 RMS(Cart)= 0.00811939 RMS(Int)= 0.00040609 Iteration 3 RMS(Cart)= 0.00004382 RMS(Int)= 0.00040500 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00040500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89876 0.00074 0.00000 -0.00327 -0.00327 2.89549 R2 2.91958 0.00006 0.00000 0.00044 0.00044 2.92002 R3 2.90099 0.00041 0.00000 0.00147 0.00147 2.90246 R4 2.90836 0.00004 0.00000 0.00087 0.00087 2.90923 R5 2.60313 0.00952 0.00000 0.05510 0.05510 2.65823 R6 2.04612 0.00127 0.00000 0.00454 0.00454 2.05066 R7 2.04323 0.00101 0.00000 0.00211 0.00211 2.04535 R8 2.04325 0.00065 0.00000 0.00002 0.00002 2.04327 R9 3.27389 0.00817 0.00000 0.19664 0.19664 3.47053 R10 2.06605 -0.00016 0.00000 -0.00028 -0.00028 2.06577 R11 2.06612 0.00010 0.00000 0.00059 0.00059 2.06671 R12 2.06463 0.00012 0.00000 0.00035 0.00035 2.06498 R13 2.06440 0.00002 0.00000 -0.00023 -0.00023 2.06417 R14 2.06506 0.00038 0.00000 0.00229 0.00229 2.06735 R15 2.06148 -0.00116 0.00000 -0.00432 -0.00432 2.05717 R16 2.06529 0.00008 0.00000 -0.00010 -0.00010 2.06518 R17 2.06416 -0.00045 0.00000 0.00113 0.00113 2.06529 R18 2.06613 0.00008 0.00000 -0.00065 -0.00065 2.06548 R19 2.30619 0.01067 0.00000 0.06113 0.06113 2.36732 R20 2.24938 -0.00092 0.00000 0.00365 0.00365 2.25304 R21 2.25436 0.00016 0.00000 0.00377 0.00377 2.25813 A1 1.86008 -0.00030 0.00000 0.00129 0.00128 1.86136 A2 1.99452 0.00029 0.00000 0.01546 0.01548 2.01000 A3 1.90003 -0.00005 0.00000 -0.01814 -0.01813 1.88189 A4 1.89769 -0.00038 0.00000 -0.00627 -0.00629 1.89140 A5 1.90688 -0.00027 0.00000 0.00500 0.00499 1.91186 A6 1.90299 0.00066 0.00000 0.00255 0.00260 1.90560 A7 2.18863 0.00126 0.00000 0.00298 0.00298 2.19160 A8 1.96003 -0.00064 0.00000 -0.00347 -0.00347 1.95656 A9 2.02458 0.00000 0.00000 0.00016 0.00016 2.02474 A10 2.11872 -0.00131 0.00000 0.00331 0.00416 2.12288 A11 2.11244 0.00216 0.00000 -0.00950 -0.01007 2.10236 A12 1.89675 -0.01531 0.00000 -0.14892 -0.14970 1.74705 A13 1.99581 -0.00016 0.00000 0.02251 0.02099 2.01681 A14 1.56314 0.01036 0.00000 0.07484 0.07472 1.63786 A15 1.54772 0.00421 0.00000 0.04331 0.04164 1.58936 A16 1.92847 -0.00009 0.00000 0.00024 0.00024 1.92871 A17 1.94193 0.00024 0.00000 0.00228 0.00228 1.94420 A18 1.93881 0.00003 0.00000 -0.00135 -0.00135 1.93746 A19 1.88107 -0.00009 0.00000 -0.00088 -0.00088 1.88020 A20 1.88695 0.00001 0.00000 -0.00063 -0.00063 1.88632 A21 1.88448 -0.00010 0.00000 0.00028 0.00028 1.88476 A22 1.91181 -0.00027 0.00000 -0.00472 -0.00473 1.90708 A23 1.95442 0.00014 0.00000 -0.00366 -0.00368 1.95074 A24 1.94913 0.00048 0.00000 0.00772 0.00772 1.95685 A25 1.87381 -0.00027 0.00000 -0.00245 -0.00248 1.87133 A26 1.88247 0.00002 0.00000 -0.00062 -0.00061 1.88186 A27 1.88929 -0.00013 0.00000 0.00351 0.00351 1.89280 A28 1.93283 -0.00015 0.00000 0.00252 0.00252 1.93534 A29 1.93391 0.00023 0.00000 -0.00436 -0.00436 1.92955 A30 1.94053 -0.00001 0.00000 0.00206 0.00206 1.94259 A31 1.89039 -0.00005 0.00000 -0.00058 -0.00058 1.88982 A32 1.88114 0.00008 0.00000 0.00210 0.00209 1.88323 A33 1.88304 -0.00011 0.00000 -0.00174 -0.00174 1.88130 A34 1.84312 -0.00062 0.00000 -0.02639 -0.02625 1.81687 A35 1.79861 0.00242 0.00000 0.08273 0.08294 1.88155 A36 2.14581 -0.00184 0.00000 -0.03415 -0.03401 2.11180 A37 1.24493 0.02001 0.00000 0.01585 0.01585 1.26078 D1 -1.51801 -0.00194 0.00000 0.05513 0.05512 -1.46289 D2 1.11358 -0.00068 0.00000 0.05419 0.05419 1.16777 D3 0.57844 -0.00245 0.00000 0.05753 0.05759 0.63602 D4 -3.07315 -0.00118 0.00000 0.05660 0.05665 -3.01650 D5 2.71040 -0.00143 0.00000 0.05790 0.05786 2.76826 D6 -0.94119 -0.00017 0.00000 0.05697 0.05692 -0.88427 D7 -3.11698 0.00019 0.00000 -0.07877 -0.07877 3.08744 D8 -1.02810 0.00017 0.00000 -0.07823 -0.07823 -1.10632 D9 1.07199 0.00022 0.00000 -0.07725 -0.07725 0.99474 D10 1.00839 0.00024 0.00000 -0.09455 -0.09454 0.91385 D11 3.09726 0.00022 0.00000 -0.09400 -0.09400 3.00327 D12 -1.08583 0.00027 0.00000 -0.09303 -0.09302 -1.17885 D13 -1.06673 -0.00018 0.00000 -0.09686 -0.09686 -1.16359 D14 1.02215 -0.00020 0.00000 -0.09631 -0.09632 0.92583 D15 3.12224 -0.00015 0.00000 -0.09534 -0.09535 3.02689 D16 3.09074 0.00076 0.00000 -0.15743 -0.15743 2.93332 D17 -1.11564 0.00032 0.00000 -0.16591 -0.16589 -1.28152 D18 1.00647 0.00060 0.00000 -0.15844 -0.15842 0.84806 D19 -1.11714 0.00029 0.00000 -0.15036 -0.15037 -1.26751 D20 0.95966 -0.00014 0.00000 -0.15884 -0.15883 0.80083 D21 3.08177 0.00014 0.00000 -0.15136 -0.15136 2.93041 D22 0.96040 0.00013 0.00000 -0.14650 -0.14653 0.81388 D23 3.03721 -0.00030 0.00000 -0.15498 -0.15499 2.88222 D24 -1.12387 -0.00002 0.00000 -0.14751 -0.14752 -1.27138 D25 2.99993 -0.00030 0.00000 -0.10397 -0.10397 2.89596 D26 -1.18505 -0.00030 0.00000 -0.10591 -0.10592 -1.29097 D27 0.90899 -0.00029 0.00000 -0.10964 -0.10965 0.79934 D28 0.97501 0.00025 0.00000 -0.09818 -0.09818 0.87683 D29 3.07322 0.00024 0.00000 -0.10012 -0.10012 2.97309 D30 -1.11593 0.00025 0.00000 -0.10386 -0.10386 -1.21978 D31 -1.09681 0.00047 0.00000 -0.09502 -0.09502 -1.19182 D32 1.00140 0.00047 0.00000 -0.09696 -0.09696 0.90444 D33 3.09544 0.00047 0.00000 -0.10070 -0.10069 2.99475 D34 -0.17124 -0.00161 0.00000 -0.02869 -0.02858 -0.19982 D35 2.59642 0.00055 0.00000 0.02823 0.02760 2.62403 D36 -1.94012 -0.00349 0.00000 -0.02182 -0.02130 -1.96142 D37 -2.78632 -0.00277 0.00000 -0.02684 -0.02674 -2.81306 D38 -0.01866 -0.00061 0.00000 0.03007 0.02944 0.01078 D39 1.72798 -0.00465 0.00000 -0.01998 -0.01946 1.70852 D40 0.04141 -0.00379 0.00000 -0.09299 -0.09413 -0.05272 D41 -2.10851 -0.00326 0.00000 -0.09485 -0.09245 -2.20095 D42 2.17854 -0.00272 0.00000 -0.11439 -0.11565 2.06288 D43 1.97781 0.00401 0.00000 0.04407 0.04410 2.02191 D44 -2.03437 0.00287 0.00000 0.03630 0.03627 -1.99810 D45 2.04925 0.00154 0.00000 0.06701 0.06687 2.11612 Item Value Threshold Converged? Maximum Force 0.020009 0.000450 NO RMS Force 0.003381 0.000300 NO Maximum Displacement 0.369953 0.001800 NO RMS Displacement 0.106361 0.001200 NO Predicted change in Energy=-8.468461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052217 -0.013718 0.038606 2 6 0 0.126111 0.072653 1.566612 3 6 0 1.278035 -0.146023 2.343778 4 1 0 2.176403 -0.574925 1.918975 5 1 0 1.406078 0.362830 3.289176 6 1 0 -0.594359 0.776121 1.971127 7 6 0 0.522749 1.353891 -0.505368 8 1 0 0.547003 1.343546 -1.598208 9 1 0 -0.148838 2.159250 -0.194794 10 1 0 1.526430 1.594064 -0.146179 11 6 0 0.919023 -1.111320 -0.596178 12 1 0 0.638810 -1.230297 -1.645209 13 1 0 1.981946 -0.853565 -0.572119 14 1 0 0.786682 -2.073631 -0.104747 15 6 0 -1.419642 -0.243620 -0.349766 16 1 0 -1.573000 -0.067405 -1.417353 17 1 0 -1.719910 -1.270192 -0.125193 18 1 0 -2.084848 0.426833 0.200370 19 5 0 -0.174787 -1.330297 2.502559 20 1 0 0.796730 -1.695588 3.204024 21 1 0 -0.296977 -2.202484 1.698922 22 1 0 -1.070215 -1.042936 3.239812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532228 0.000000 3 C 2.614183 1.406675 0.000000 4 H 2.891869 2.178811 1.082350 0.000000 5 H 3.541318 2.165582 1.081251 1.830366 0.000000 6 H 2.185530 1.085161 2.120159 3.083045 2.431010 7 C 1.545206 2.468196 3.307239 3.511743 4.020079 8 H 2.183149 3.436336 4.276971 4.325049 5.058294 9 H 2.194695 2.744455 3.714108 4.165390 4.216982 10 H 2.189159 2.685002 3.047866 3.064611 3.651313 11 C 1.535915 2.590011 3.115129 2.862641 4.184055 12 H 2.158562 3.503760 4.182855 3.936637 5.241652 13 H 2.191389 2.979291 3.081974 2.514160 4.089113 14 H 2.191627 2.799344 3.154739 2.876264 4.223590 15 C 1.539498 2.482314 3.813419 4.264796 4.646975 16 H 2.182666 3.436661 4.720243 5.044471 5.586719 17 H 2.178529 2.841343 4.043173 4.454579 4.908816 18 H 2.187990 2.623052 4.028814 4.702700 4.661694 19 B 2.802852 1.713128 1.881066 2.537569 2.446341 20 H 3.660992 2.501505 1.836527 2.193339 2.148405 21 H 2.769346 2.317921 2.669369 2.969003 3.465565 22 H 3.544977 2.339943 2.668633 3.536124 2.847918 6 7 8 9 10 6 H 0.000000 7 C 2.777547 0.000000 8 H 3.790096 1.093158 0.000000 9 H 2.608208 1.093658 1.766108 0.000000 10 H 3.106406 1.092738 1.769301 1.768706 0.000000 11 C 3.527578 2.498508 2.677467 3.463821 2.809011 12 H 4.315588 2.826788 2.575908 3.770029 3.318429 13 H 3.970053 2.646994 2.817662 3.709403 2.525828 14 H 3.786503 3.460934 3.736973 4.335964 3.741782 15 C 2.665991 2.519749 2.818758 2.722635 3.478199 16 H 3.626440 2.691461 2.553018 2.912195 3.739363 17 H 3.138282 3.472731 3.760358 3.772821 4.329333 18 H 2.340756 2.856057 3.316909 2.627843 3.811018 19 B 2.212568 4.091338 4.948405 4.410593 4.296725 20 H 3.092654 4.809779 5.688597 5.225499 4.751646 21 H 3.005764 4.263642 4.915048 4.757397 4.598150 22 H 2.268252 4.723207 5.631796 4.785337 5.016101 11 12 13 14 15 11 C 0.000000 12 H 1.092310 0.000000 13 H 1.093993 1.759961 0.000000 14 H 1.088605 1.762414 1.770778 0.000000 15 C 2.506586 2.624676 3.462986 2.876949 0.000000 16 H 2.823875 2.509251 3.737661 3.363923 1.092846 17 H 2.685337 2.806350 3.751941 2.632287 1.092906 18 H 3.467513 3.683823 4.333010 3.819830 1.093004 19 B 3.293409 4.227993 3.785818 2.876632 3.296405 20 H 3.846799 4.874064 4.046356 3.330313 4.432825 21 H 2.817228 3.606113 3.488652 2.108112 3.048712 22 H 4.321639 5.178735 4.886959 3.961877 3.694060 16 17 18 19 20 16 H 0.000000 17 H 1.771428 0.000000 18 H 1.767283 1.766087 0.000000 19 B 4.349208 3.048950 3.469282 0.000000 20 H 5.442769 4.195012 4.672270 1.252732 0.000000 21 H 3.987225 2.494254 3.515032 1.192255 1.928334 22 H 4.784730 3.434677 3.525324 1.194951 1.978059 21 22 21 H 0.000000 22 H 2.077689 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668084 -0.010916 -0.002690 2 6 0 -0.753598 0.121031 -0.558687 3 6 0 -1.758120 0.961528 -0.045622 4 1 0 -1.650266 1.456643 0.910783 5 1 0 -2.519074 1.367424 -0.697773 6 1 0 -0.794396 -0.072861 -1.625607 7 6 0 1.493806 1.139498 -0.621070 8 1 0 2.511570 1.137796 -0.222138 9 1 0 1.562102 1.041967 -1.708227 10 1 0 1.043352 2.109506 -0.396899 11 6 0 0.782323 0.078849 1.526337 12 1 0 1.782906 -0.235005 1.832070 13 1 0 0.640574 1.102832 1.884369 14 1 0 0.062924 -0.564764 2.029614 15 6 0 1.234770 -1.362571 -0.473807 16 1 0 2.316199 -1.405765 -0.322288 17 1 0 0.777638 -2.185036 0.082093 18 1 0 1.037529 -1.527232 -1.536182 19 5 0 -1.988531 -0.903331 0.041672 20 1 0 -2.932017 -0.295546 0.598240 21 1 0 -1.468352 -1.506727 0.928689 22 1 0 -2.431619 -1.471089 -0.911865 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4547926 1.9877582 1.8256899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.4238682090 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.78D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998736 0.047962 -0.014865 -0.002051 Ang= 5.76 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) = -262.551487466 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001087569 0.002029279 -0.001088374 2 6 0.007122564 0.008224919 -0.001205118 3 6 -0.015737890 0.000248072 -0.003568821 4 1 -0.001904613 -0.003612420 0.000035261 5 1 -0.000194364 -0.000641187 0.000263331 6 1 0.004022627 0.003935050 -0.001668898 7 6 -0.002115362 0.000709269 -0.000813110 8 1 -0.000360465 0.000285083 -0.000169153 9 1 0.000329969 -0.000017062 0.000407489 10 1 0.000133208 -0.000164329 -0.000350341 11 6 0.002273023 0.001545566 0.001553404 12 1 0.000803603 0.000232318 -0.000247439 13 1 0.000004749 -0.000560488 0.000633695 14 1 -0.000685620 -0.001056967 0.000353025 15 6 0.000005674 -0.001530567 -0.000773885 16 1 0.000289992 -0.000477228 -0.000258440 17 1 -0.000434835 0.001129846 0.000005237 18 1 0.000004240 0.000521503 -0.000507389 19 5 0.007025621 -0.010377538 0.007411076 20 1 -0.004171618 0.001544104 -0.003787654 21 1 0.001503228 -0.001483402 0.001253426 22 1 0.003173840 -0.000483822 0.002522677 ------------------------------------------------------------------- Cartesian Forces: Max 0.015737890 RMS 0.003330418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040656711 RMS 0.005859010 Search for a saddle point. Step number 8 out of a maximum of 113 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 --- -0.15340 -0.00742 0.00345 0.00368 0.00663 Eigenvalues --- 0.01280 0.01785 0.02718 0.03024 0.04371 Eigenvalues --- 0.04494 0.04508 0.04547 0.04611 0.04627 Eigenvalues --- 0.04636 0.04702 0.04842 0.05375 0.06049 Eigenvalues --- 0.06377 0.07314 0.08053 0.10473 0.11513 Eigenvalues --- 0.11791 0.11880 0.12323 0.12450 0.12970 Eigenvalues --- 0.13702 0.13943 0.14373 0.14539 0.15174 Eigenvalues --- 0.16892 0.17630 0.17975 0.21809 0.23749 Eigenvalues --- 0.24208 0.24983 0.25683 0.26402 0.26914 Eigenvalues --- 0.31000 0.32765 0.32873 0.32882 0.33080 Eigenvalues --- 0.33203 0.33429 0.33888 0.34097 0.34297 Eigenvalues --- 0.34631 0.35217 0.35908 0.38475 0.61427 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D44 A12 1 0.73408 0.28433 -0.21347 0.18485 0.18454 D35 R5 A15 A34 D3 1 0.17700 -0.17259 -0.16511 0.14483 -0.12914 RFO step: Lambda0=3.294334577D-03 Lambda=-1.21791820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.13103311 RMS(Int)= 0.01015970 Iteration 2 RMS(Cart)= 0.01224834 RMS(Int)= 0.00093627 Iteration 3 RMS(Cart)= 0.00011274 RMS(Int)= 0.00093300 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00093300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89549 0.00114 0.00000 0.00376 0.00376 2.89925 R2 2.92002 0.00043 0.00000 -0.00046 -0.00046 2.91956 R3 2.90246 0.00029 0.00000 0.00302 0.00302 2.90548 R4 2.90923 0.00057 0.00000 0.00066 0.00066 2.90989 R5 2.65823 -0.00386 0.00000 -0.01879 -0.01879 2.63944 R6 2.05066 -0.00074 0.00000 -0.00097 -0.00097 2.04969 R7 2.04535 -0.00016 0.00000 0.00108 0.00108 2.04642 R8 2.04327 -0.00010 0.00000 0.00145 0.00145 2.04472 R9 3.47053 0.01060 0.00000 -0.20073 -0.20073 3.26980 R10 2.06577 0.00016 0.00000 0.00008 0.00008 2.06585 R11 2.06671 -0.00010 0.00000 -0.00013 -0.00013 2.06658 R12 2.06498 -0.00003 0.00000 0.00001 0.00001 2.06499 R13 2.06417 0.00001 0.00000 0.00055 0.00055 2.06472 R14 2.06735 -0.00012 0.00000 -0.00037 -0.00037 2.06698 R15 2.05717 0.00118 0.00000 0.00486 0.00486 2.06203 R16 2.06518 0.00013 0.00000 0.00061 0.00061 2.06579 R17 2.06529 -0.00094 0.00000 -0.00301 -0.00301 2.06229 R18 2.06548 0.00006 0.00000 -0.00012 -0.00012 2.06536 R19 2.36732 -0.01894 0.00000 -0.04232 -0.04232 2.32500 R20 2.25304 0.00009 0.00000 -0.00126 -0.00126 2.25177 R21 2.25813 -0.00094 0.00000 -0.01112 -0.01112 2.24701 A1 1.86136 0.00096 0.00000 0.00949 0.00953 1.87089 A2 2.01000 -0.00350 0.00000 -0.04033 -0.04034 1.96966 A3 1.88189 0.00231 0.00000 0.02664 0.02677 1.90866 A4 1.89140 0.00144 0.00000 0.01022 0.01023 1.90163 A5 1.91186 -0.00242 0.00000 -0.01601 -0.01615 1.89571 A6 1.90560 0.00109 0.00000 0.00972 0.00992 1.91552 A7 2.19160 -0.00514 0.00000 -0.03109 -0.03164 2.15996 A8 1.95656 0.00206 0.00000 0.01585 0.01509 1.97164 A9 2.02474 0.00166 0.00000 -0.01021 -0.01065 2.01410 A10 2.12288 -0.00410 0.00000 -0.02187 -0.02006 2.10282 A11 2.10236 -0.00105 0.00000 0.01677 0.01225 2.11461 A12 1.74705 0.04066 0.00000 0.11881 0.11733 1.86438 A13 2.01681 0.00228 0.00000 -0.01393 -0.01361 2.00320 A14 1.63786 -0.01931 0.00000 -0.11627 -0.11485 1.52301 A15 1.58936 -0.01399 0.00000 0.05502 0.05157 1.64092 A16 1.92871 0.00025 0.00000 -0.00115 -0.00115 1.92756 A17 1.94420 -0.00009 0.00000 -0.00192 -0.00192 1.94228 A18 1.93746 -0.00000 0.00000 0.00520 0.00520 1.94266 A19 1.88020 -0.00005 0.00000 0.00015 0.00015 1.88035 A20 1.88632 -0.00009 0.00000 -0.00201 -0.00200 1.88431 A21 1.88476 -0.00003 0.00000 -0.00042 -0.00042 1.88434 A22 1.90708 0.00067 0.00000 0.01252 0.01253 1.91961 A23 1.95074 0.00023 0.00000 -0.00274 -0.00276 1.94798 A24 1.95685 -0.00053 0.00000 -0.00639 -0.00639 1.95046 A25 1.87133 -0.00032 0.00000 -0.00244 -0.00245 1.86889 A26 1.88186 -0.00002 0.00000 -0.00232 -0.00230 1.87956 A27 1.89280 -0.00004 0.00000 0.00146 0.00144 1.89423 A28 1.93534 -0.00051 0.00000 -0.00606 -0.00606 1.92928 A29 1.92955 0.00100 0.00000 0.01141 0.01142 1.94097 A30 1.94259 -0.00006 0.00000 -0.00197 -0.00198 1.94061 A31 1.88982 -0.00025 0.00000 -0.00203 -0.00202 1.88780 A32 1.88323 0.00008 0.00000 0.00101 0.00099 1.88423 A33 1.88130 -0.00028 0.00000 -0.00252 -0.00252 1.87878 A34 1.81687 -0.00183 0.00000 -0.06652 -0.06645 1.75042 A35 1.88155 -0.00328 0.00000 -0.01857 -0.01806 1.86350 A36 2.11180 0.00275 0.00000 0.03797 0.03715 2.14894 A37 1.26078 0.02278 0.00000 0.02686 0.02686 1.28764 D1 -1.46289 -0.00038 0.00000 -0.01579 -0.01557 -1.47846 D2 1.16777 -0.00265 0.00000 -0.07150 -0.07155 1.09622 D3 0.63602 -0.00003 0.00000 -0.02104 -0.02076 0.61526 D4 -3.01650 -0.00230 0.00000 -0.07675 -0.07675 -3.09325 D5 2.76826 0.00078 0.00000 -0.01552 -0.01559 2.75266 D6 -0.88427 -0.00150 0.00000 -0.07122 -0.07158 -0.95585 D7 3.08744 -0.00131 0.00000 -0.09795 -0.09796 2.98948 D8 -1.10632 -0.00126 0.00000 -0.09978 -0.09978 -1.20611 D9 0.99474 -0.00135 0.00000 -0.09807 -0.09808 0.89666 D10 0.91385 0.00148 0.00000 -0.06104 -0.06101 0.85284 D11 3.00327 0.00152 0.00000 -0.06286 -0.06283 2.94043 D12 -1.17885 0.00143 0.00000 -0.06116 -0.06113 -1.23998 D13 -1.16359 0.00070 0.00000 -0.06958 -0.06960 -1.23320 D14 0.92583 0.00075 0.00000 -0.07140 -0.07142 0.85440 D15 3.02689 0.00066 0.00000 -0.06970 -0.06972 2.95717 D16 2.93332 0.00089 0.00000 -0.13515 -0.13519 2.79813 D17 -1.28152 0.00106 0.00000 -0.13180 -0.13183 -1.41336 D18 0.84806 0.00080 0.00000 -0.13654 -0.13656 0.71149 D19 -1.26751 0.00091 0.00000 -0.14160 -0.14160 -1.40911 D20 0.80083 0.00109 0.00000 -0.13825 -0.13824 0.66259 D21 2.93041 0.00082 0.00000 -0.14299 -0.14297 2.78744 D22 0.81388 -0.00054 0.00000 -0.14932 -0.14930 0.66457 D23 2.88222 -0.00036 0.00000 -0.14597 -0.14595 2.73627 D24 -1.27138 -0.00062 0.00000 -0.15071 -0.15068 -1.42206 D25 2.89596 0.00135 0.00000 -0.06982 -0.06992 2.82604 D26 -1.29097 0.00136 0.00000 -0.06882 -0.06893 -1.35990 D27 0.79934 0.00164 0.00000 -0.06570 -0.06581 0.73353 D28 0.87683 0.00022 0.00000 -0.08724 -0.08720 0.78963 D29 2.97309 0.00023 0.00000 -0.08624 -0.08622 2.88687 D30 -1.21978 0.00051 0.00000 -0.08312 -0.08310 -1.30288 D31 -1.19182 -0.00075 0.00000 -0.09597 -0.09588 -1.28770 D32 0.90444 -0.00074 0.00000 -0.09497 -0.09490 0.80954 D33 2.99475 -0.00047 0.00000 -0.09186 -0.09178 2.90297 D34 -0.19982 0.00371 0.00000 0.00679 0.00664 -0.19318 D35 2.62403 -0.00669 0.00000 -0.06706 -0.06762 2.55640 D36 -1.96142 0.00144 0.00000 0.07569 0.07710 -1.88432 D37 -2.81306 0.00607 0.00000 0.05813 0.05751 -2.75555 D38 0.01078 -0.00434 0.00000 -0.01572 -0.01675 -0.00597 D39 1.70852 0.00380 0.00000 0.12703 0.12798 1.83650 D40 -0.05272 -0.00055 0.00000 -0.15437 -0.15927 -0.21199 D41 -2.20095 0.00067 0.00000 -0.12525 -0.12412 -2.32508 D42 2.06288 0.00057 0.00000 -0.10971 -0.10594 1.95694 D43 2.02191 0.00121 0.00000 0.09983 0.09873 2.12065 D44 -1.99810 0.00144 0.00000 0.09301 0.09411 -1.90399 D45 2.11612 -0.00415 0.00000 -0.05676 -0.05756 2.05856 Item Value Threshold Converged? Maximum Force 0.040657 0.000450 NO RMS Force 0.005859 0.000300 NO Maximum Displacement 0.575388 0.001800 NO RMS Displacement 0.130249 0.001200 NO Predicted change in Energy=-7.310668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023180 0.008958 0.014437 2 6 0 0.057708 0.071745 1.546978 3 6 0 1.196920 -0.196529 2.309270 4 1 0 2.073295 -0.637623 1.850879 5 1 0 1.385445 0.326652 3.237446 6 1 0 -0.608369 0.824373 1.954841 7 6 0 0.522992 1.373560 -0.509936 8 1 0 0.666902 1.336917 -1.593001 9 1 0 -0.196699 2.168734 -0.296208 10 1 0 1.476159 1.649765 -0.052471 11 6 0 0.916713 -1.103690 -0.557888 12 1 0 0.607785 -1.342964 -1.578227 13 1 0 1.965031 -0.794939 -0.603697 14 1 0 0.850297 -2.019272 0.032004 15 6 0 -1.428797 -0.196317 -0.455415 16 1 0 -1.531921 0.070773 -1.510425 17 1 0 -1.739303 -1.235654 -0.335695 18 1 0 -2.121267 0.424561 0.118622 19 5 0 -0.152843 -1.379706 2.619689 20 1 0 0.934788 -1.722653 3.081397 21 1 0 -0.380212 -2.303308 1.901955 22 1 0 -0.842164 -1.090194 3.544295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534216 0.000000 3 C 2.585759 1.396733 0.000000 4 H 2.827288 2.158275 1.082921 0.000000 5 H 3.513471 2.164612 1.082021 1.823603 0.000000 6 H 2.197481 1.084647 2.104027 3.056069 2.422415 7 C 1.544965 2.478328 3.296556 3.467238 3.985312 8 H 2.182135 3.439659 4.226121 4.211539 4.986999 9 H 2.193052 2.803466 3.784859 4.199820 4.287558 10 H 2.192686 2.657139 3.010747 3.035038 3.547169 11 C 1.537512 2.559297 3.020274 2.712390 4.082909 12 H 2.169339 3.474319 4.095610 3.795259 5.155877 13 H 2.190691 3.002404 3.071395 2.461994 4.043299 14 H 2.190468 2.701055 2.937428 2.590943 4.008067 15 C 1.539849 2.508213 3.812856 4.216442 4.672330 16 H 2.178844 3.445959 4.701924 4.979736 5.578420 17 H 2.185863 2.912559 4.086200 4.435611 4.997217 18 H 2.186832 2.629185 4.024309 4.660826 4.694005 19 B 2.957484 1.817072 1.821573 2.469301 2.378993 20 H 3.638097 2.518646 1.730303 1.996913 2.104066 21 H 3.011980 2.441037 2.663038 2.965942 3.437698 22 H 3.796953 2.479747 2.545935 3.401819 2.657790 6 7 8 9 10 6 H 0.000000 7 C 2.767076 0.000000 8 H 3.804761 1.093199 0.000000 9 H 2.654053 1.093589 1.766182 0.000000 10 H 3.009291 1.092745 1.768051 1.768387 0.000000 11 C 3.515268 2.508801 2.662787 3.466544 2.854811 12 H 4.319600 2.920263 2.680574 3.823976 3.469644 13 H 3.973749 2.605889 2.684898 3.681167 2.553317 14 H 3.729789 3.451396 3.733401 4.329355 3.722993 15 C 2.743035 2.505387 2.834936 2.671493 3.465422 16 H 3.664550 2.630760 2.538654 2.767414 3.696944 17 H 3.281657 3.457794 3.740156 3.737786 4.329556 18 H 2.412553 2.878852 3.396459 2.630244 3.804192 19 B 2.346804 4.222769 5.079251 4.593017 4.355661 20 H 3.183992 4.759600 5.593097 5.275545 4.635452 21 H 3.136438 4.489137 5.153873 4.986457 4.784630 22 H 2.499318 4.936651 5.878772 5.078060 5.081213 11 12 13 14 15 11 C 0.000000 12 H 1.092602 0.000000 13 H 1.093799 1.758453 0.000000 14 H 1.091180 1.763249 1.773623 0.000000 15 C 2.516991 2.592908 3.449407 2.958887 0.000000 16 H 2.877933 2.565461 3.714874 3.524533 1.093169 17 H 2.668559 2.657861 3.740074 2.730438 1.091315 18 H 3.467354 3.667583 4.325131 3.848378 1.092942 19 B 3.364095 4.266428 3.900970 2.848061 3.533374 20 H 3.691590 4.686490 3.937255 3.064950 4.519433 21 H 3.028518 3.743001 3.748817 2.256445 3.331086 22 H 4.463377 5.329772 5.017306 4.007967 4.140149 16 17 18 19 20 16 H 0.000000 17 H 1.769110 0.000000 18 H 1.768131 1.763126 0.000000 19 B 4.589508 3.357365 3.658608 0.000000 20 H 5.512337 4.366286 4.767394 1.230337 0.000000 21 H 4.313586 2.827382 3.694972 1.191588 1.859427 22 H 5.231998 3.985014 3.958008 1.189065 1.942122 21 22 21 H 0.000000 22 H 2.093401 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694869 -0.026928 -0.002180 2 6 0 -0.712527 0.107396 -0.598010 3 6 0 -1.710061 0.921488 -0.056676 4 1 0 -1.585114 1.365622 0.923044 5 1 0 -2.432988 1.417731 -0.690624 6 1 0 -0.725694 0.011426 -1.678323 7 6 0 1.540458 1.139273 -0.560635 8 1 0 2.507737 1.186576 -0.053469 9 1 0 1.730887 1.014872 -1.630308 10 1 0 1.037448 2.098697 -0.417188 11 6 0 0.702093 0.041710 1.533782 12 1 0 1.625072 -0.394852 1.922757 13 1 0 0.659801 1.074639 1.891083 14 1 0 -0.133874 -0.509668 1.967158 15 6 0 1.321205 -1.354734 -0.466691 16 1 0 2.405987 -1.334583 -0.333050 17 1 0 0.924179 -2.198302 0.100523 18 1 0 1.115313 -1.540111 -1.523935 19 5 0 -2.146712 -0.846583 -0.019403 20 1 0 -2.880717 -0.131212 0.661194 21 1 0 -1.743539 -1.594163 0.816335 22 1 0 -2.787160 -1.202983 -0.955715 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5338440 1.9106140 1.7786098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1349293542 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.02D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999806 -0.010282 0.014586 0.008305 Ang= -2.26 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) = -262.551207715 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002720845 -0.004174517 0.001622394 2 6 0.001983059 -0.000561748 0.005826215 3 6 0.004767053 0.000216812 -0.001942959 4 1 0.000358571 0.001394346 -0.000678780 5 1 -0.000666022 -0.000618256 -0.000008410 6 1 -0.001004676 -0.000967883 0.000780365 7 6 -0.000704068 0.001236334 0.001035536 8 1 -0.000909606 -0.000080632 -0.000135136 9 1 0.000424547 0.000159627 0.000578476 10 1 0.000319836 -0.000346263 -0.000514910 11 6 0.001594490 0.000183778 -0.000598226 12 1 0.000715766 0.000582152 -0.000174498 13 1 0.000026216 -0.000971738 0.001102685 14 1 -0.000780109 -0.000337428 -0.000880683 15 6 -0.000099005 -0.001437288 0.000504253 16 1 -0.000004137 -0.000866125 -0.000215330 17 1 -0.000290124 -0.000232620 0.000906256 18 1 0.000047105 0.000754050 -0.000674414 19 5 -0.000213548 0.003296442 -0.003943722 20 1 0.000446906 -0.000560815 0.001957626 21 1 -0.000763027 0.002037630 -0.003236923 22 1 -0.002528381 0.001294141 -0.001309815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005826215 RMS 0.001611913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028182079 RMS 0.004393390 Search for a saddle point. Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16130 -0.00154 0.00346 0.00368 0.00607 Eigenvalues --- 0.01329 0.01792 0.02739 0.03173 0.04383 Eigenvalues --- 0.04498 0.04509 0.04547 0.04612 0.04627 Eigenvalues --- 0.04638 0.04700 0.04856 0.05375 0.06080 Eigenvalues --- 0.06590 0.07443 0.08064 0.10490 0.11601 Eigenvalues --- 0.11792 0.11881 0.12321 0.12454 0.12963 Eigenvalues --- 0.13691 0.13943 0.14374 0.14544 0.15174 Eigenvalues --- 0.16952 0.17631 0.18029 0.21800 0.23752 Eigenvalues --- 0.24292 0.25650 0.26140 0.26851 0.27272 Eigenvalues --- 0.31011 0.32765 0.32875 0.32882 0.33080 Eigenvalues --- 0.33204 0.33429 0.33888 0.34098 0.34314 Eigenvalues --- 0.34634 0.35219 0.35919 0.38547 0.64210 Eigenvectors required to have negative eigenvalues: R9 D45 R19 A12 A15 1 0.74389 0.27904 -0.20854 0.18043 -0.18027 D35 R5 D44 A34 D39 1 0.17250 -0.16679 0.15701 0.15293 -0.12383 RFO step: Lambda0=8.650850246D-04 Lambda=-5.87447712D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10120805 RMS(Int)= 0.00652759 Iteration 2 RMS(Cart)= 0.00777909 RMS(Int)= 0.00015260 Iteration 3 RMS(Cart)= 0.00003903 RMS(Int)= 0.00014997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89925 -0.00227 0.00000 0.00141 0.00141 2.90066 R2 2.91956 0.00025 0.00000 0.00027 0.00027 2.91983 R3 2.90548 0.00150 0.00000 -0.00249 -0.00249 2.90298 R4 2.90989 0.00040 0.00000 -0.00142 -0.00142 2.90847 R5 2.63944 -0.00522 0.00000 0.00535 0.00535 2.64479 R6 2.04969 0.00024 0.00000 0.00002 0.00002 2.04971 R7 2.04642 0.00001 0.00000 -0.00093 -0.00093 2.04549 R8 2.04472 -0.00042 0.00000 -0.00044 -0.00044 2.04429 R9 3.26980 -0.00780 0.00000 0.01462 0.01462 3.28442 R10 2.06585 0.00002 0.00000 0.00001 0.00001 2.06586 R11 2.06658 -0.00005 0.00000 -0.00029 -0.00029 2.06629 R12 2.06499 -0.00002 0.00000 0.00031 0.00031 2.06530 R13 2.06472 -0.00017 0.00000 -0.00004 -0.00004 2.06468 R14 2.06698 -0.00029 0.00000 -0.00062 -0.00062 2.06636 R15 2.06203 -0.00015 0.00000 -0.00117 -0.00117 2.06086 R16 2.06579 -0.00000 0.00000 -0.00005 -0.00005 2.06574 R17 2.06229 0.00040 0.00000 0.00019 0.00019 2.06248 R18 2.06536 0.00004 0.00000 0.00053 0.00053 2.06589 R19 2.32500 0.00813 0.00000 0.01257 0.01257 2.33757 R20 2.25177 0.00052 0.00000 -0.00125 -0.00125 2.25052 R21 2.24701 0.00076 0.00000 0.00471 0.00471 2.25171 A1 1.87089 -0.00062 0.00000 -0.00494 -0.00494 1.86595 A2 1.96966 0.00032 0.00000 0.01164 0.01164 1.98130 A3 1.90866 -0.00012 0.00000 -0.00456 -0.00455 1.90411 A4 1.90163 0.00032 0.00000 -0.00284 -0.00283 1.89881 A5 1.89571 0.00064 0.00000 0.00404 0.00402 1.89974 A6 1.91552 -0.00051 0.00000 -0.00347 -0.00346 1.91206 A7 2.15996 0.00236 0.00000 0.01521 0.01512 2.17508 A8 1.97164 0.00022 0.00000 -0.00583 -0.00595 1.96569 A9 2.01410 -0.00084 0.00000 0.00205 0.00197 2.01607 A10 2.10282 0.00368 0.00000 0.00707 0.00725 2.11007 A11 2.11461 0.00028 0.00000 -0.00399 -0.00467 2.10995 A12 1.86438 -0.02818 0.00000 -0.02848 -0.02874 1.83564 A13 2.00320 -0.00099 0.00000 0.00285 0.00315 2.00634 A14 1.52301 0.01039 0.00000 0.05419 0.05429 1.57730 A15 1.64092 0.01178 0.00000 -0.03727 -0.03781 1.60312 A16 1.92756 -0.00054 0.00000 0.00147 0.00147 1.92903 A17 1.94228 0.00023 0.00000 -0.00014 -0.00014 1.94215 A18 1.94266 0.00005 0.00000 -0.00214 -0.00214 1.94053 A19 1.88035 0.00009 0.00000 0.00028 0.00028 1.88063 A20 1.88431 0.00024 0.00000 0.00102 0.00102 1.88534 A21 1.88434 -0.00007 0.00000 -0.00044 -0.00044 1.88390 A22 1.91961 0.00005 0.00000 -0.00467 -0.00467 1.91494 A23 1.94798 0.00062 0.00000 0.00397 0.00397 1.95195 A24 1.95046 0.00006 0.00000 0.00074 0.00074 1.95119 A25 1.86889 -0.00017 0.00000 0.00012 0.00013 1.86901 A26 1.87956 -0.00022 0.00000 0.00202 0.00202 1.88158 A27 1.89423 -0.00039 0.00000 -0.00223 -0.00223 1.89200 A28 1.92928 0.00030 0.00000 0.00139 0.00139 1.93068 A29 1.94097 -0.00024 0.00000 -0.00264 -0.00264 1.93832 A30 1.94061 0.00005 0.00000 -0.00094 -0.00094 1.93967 A31 1.88780 -0.00004 0.00000 0.00152 0.00152 1.88932 A32 1.88423 -0.00017 0.00000 -0.00158 -0.00158 1.88265 A33 1.87878 0.00008 0.00000 0.00235 0.00235 1.88113 A34 1.75042 0.00281 0.00000 0.03919 0.03920 1.78962 A35 1.86350 0.00170 0.00000 -0.02437 -0.02440 1.83910 A36 2.14894 0.00029 0.00000 -0.00354 -0.00343 2.14551 A37 1.28764 -0.02290 0.00000 -0.00092 -0.00092 1.28672 D1 -1.47846 -0.00207 0.00000 -0.03813 -0.03810 -1.51656 D2 1.09622 0.00085 0.00000 -0.01680 -0.01681 1.07941 D3 0.61526 -0.00189 0.00000 -0.03795 -0.03794 0.57732 D4 -3.09325 0.00102 0.00000 -0.01662 -0.01664 -3.10989 D5 2.75266 -0.00242 0.00000 -0.03773 -0.03773 2.71493 D6 -0.95585 0.00050 0.00000 -0.01640 -0.01643 -0.97228 D7 2.98948 0.00062 0.00000 0.11485 0.11485 3.10434 D8 -1.20611 0.00054 0.00000 0.11609 0.11609 -1.09002 D9 0.89666 0.00064 0.00000 0.11399 0.11399 1.01065 D10 0.85284 0.00043 0.00000 0.10543 0.10543 0.95827 D11 2.94043 0.00034 0.00000 0.10667 0.10667 3.04710 D12 -1.23998 0.00045 0.00000 0.10456 0.10456 -1.13542 D13 -1.23320 0.00048 0.00000 0.10891 0.10890 -1.12429 D14 0.85440 0.00039 0.00000 0.11014 0.11014 0.96454 D15 2.95717 0.00050 0.00000 0.10804 0.10804 3.06521 D16 2.79813 0.00062 0.00000 0.19859 0.19859 2.99672 D17 -1.41336 0.00084 0.00000 0.19820 0.19820 -1.21516 D18 0.71149 0.00083 0.00000 0.19868 0.19868 0.91018 D19 -1.40911 0.00026 0.00000 0.19777 0.19777 -1.21134 D20 0.66259 0.00048 0.00000 0.19739 0.19738 0.85997 D21 2.78744 0.00046 0.00000 0.19787 0.19787 2.98531 D22 0.66457 0.00093 0.00000 0.19893 0.19893 0.86351 D23 2.73627 0.00115 0.00000 0.19855 0.19855 2.93482 D24 -1.42206 0.00113 0.00000 0.19903 0.19903 -1.22303 D25 2.82604 0.00046 0.00000 0.11640 0.11640 2.94244 D26 -1.35990 0.00046 0.00000 0.11750 0.11750 -1.24241 D27 0.73353 0.00044 0.00000 0.11808 0.11807 0.85160 D28 0.78963 0.00091 0.00000 0.12257 0.12257 0.91220 D29 2.88687 0.00091 0.00000 0.12366 0.12367 3.01054 D30 -1.30288 0.00089 0.00000 0.12424 0.12424 -1.17864 D31 -1.28770 0.00043 0.00000 0.12563 0.12563 -1.16208 D32 0.80954 0.00043 0.00000 0.12672 0.12672 0.93626 D33 2.90297 0.00041 0.00000 0.12730 0.12730 3.03027 D34 -0.19318 -0.00108 0.00000 -0.00187 -0.00185 -0.19503 D35 2.55640 0.00763 0.00000 0.01661 0.01650 2.57290 D36 -1.88432 0.00260 0.00000 -0.05269 -0.05250 -1.93682 D37 -2.75555 -0.00440 0.00000 -0.02153 -0.02158 -2.77712 D38 -0.00597 0.00432 0.00000 -0.00305 -0.00323 -0.00919 D39 1.83650 -0.00072 0.00000 -0.07236 -0.07223 1.76427 D40 -0.21199 0.00602 0.00000 0.13340 0.13271 -0.07928 D41 -2.32508 0.00234 0.00000 0.11199 0.11186 -2.21321 D42 1.95694 0.00300 0.00000 0.10538 0.10620 2.06314 D43 2.12065 -0.00417 0.00000 -0.06798 -0.06785 2.05279 D44 -1.90399 -0.00150 0.00000 -0.06269 -0.06282 -1.96681 D45 2.05856 0.00475 0.00000 -0.00129 -0.00122 2.05735 Item Value Threshold Converged? Maximum Force 0.028182 0.000450 NO RMS Force 0.004393 0.000300 NO Maximum Displacement 0.333104 0.001800 NO RMS Displacement 0.100320 0.001200 NO Predicted change in Energy=-4.010746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032753 0.002348 0.026040 2 6 0 0.095343 0.080766 1.557720 3 6 0 1.233454 -0.199662 2.322469 4 1 0 2.102075 -0.666285 1.875912 5 1 0 1.423099 0.325267 3.249158 6 1 0 -0.565392 0.838912 1.964082 7 6 0 0.500083 1.372647 -0.513628 8 1 0 0.514315 1.369489 -1.606738 9 1 0 -0.168951 2.175180 -0.191240 10 1 0 1.507041 1.612616 -0.163058 11 6 0 0.927997 -1.095236 -0.568714 12 1 0 0.727168 -1.195565 -1.637982 13 1 0 1.989710 -0.856245 -0.462264 14 1 0 0.744735 -2.063999 -0.102624 15 6 0 -1.425529 -0.231490 -0.407027 16 1 0 -1.533954 -0.091381 -1.485718 17 1 0 -1.750669 -1.243501 -0.159424 18 1 0 -2.101797 0.467844 0.091704 19 5 0 -0.165107 -1.355233 2.555888 20 1 0 0.862379 -1.672596 3.167194 21 1 0 -0.314791 -2.270729 1.809052 22 1 0 -0.958321 -1.069958 3.398047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534962 0.000000 3 C 2.599245 1.399564 0.000000 4 H 2.855029 2.164788 1.082429 0.000000 5 H 3.525028 2.164181 1.081789 1.824826 0.000000 6 H 2.193997 1.084659 2.107824 3.064110 2.422673 7 C 1.545107 2.474521 3.324671 3.526120 4.013418 8 H 2.183332 3.442403 4.291627 4.335229 5.049357 9 H 2.192965 2.741401 3.731668 4.183850 4.218191 10 H 2.191402 2.701949 3.088211 3.115261 3.647949 11 C 1.536192 2.568660 3.042087 2.745660 4.103547 12 H 2.164758 3.498676 4.115011 3.810243 5.165402 13 H 2.192100 2.923517 2.959352 2.348569 3.935946 14 H 2.189352 2.788991 3.097688 2.776793 4.171716 15 C 1.539095 2.504154 3.810689 4.224316 4.668227 16 H 2.179167 3.456408 4.708775 4.985155 5.597929 17 H 2.183376 2.847811 4.019251 4.395385 4.914495 18 H 2.185704 2.669542 4.067650 4.705548 4.734420 19 B 2.877899 1.768125 1.829153 2.465183 2.413938 20 H 3.655211 2.500606 1.738042 2.053513 2.076675 21 H 2.909776 2.400190 2.636281 2.901715 3.439966 22 H 3.674574 2.412712 2.591941 3.441783 2.764051 6 7 8 9 10 6 H 0.000000 7 C 2.749393 0.000000 8 H 3.768028 1.093206 0.000000 9 H 2.566747 1.093435 1.766246 0.000000 10 H 3.068928 1.092909 1.768849 1.768113 0.000000 11 C 3.519402 2.505312 2.706196 3.470073 2.798626 12 H 4.334128 2.812730 2.574060 3.775978 3.266417 13 H 3.910148 2.681340 2.905254 3.731328 2.533331 14 H 3.796656 3.469771 3.755568 4.337432 3.755297 15 C 2.740028 2.508505 2.786653 2.723530 3.472782 16 H 3.701983 2.688055 2.518769 2.945540 3.728363 17 H 3.201656 3.469232 3.748678 3.766991 4.332446 18 H 2.450313 2.820439 3.246801 2.594408 3.794618 19 B 2.307538 4.160016 5.021272 4.473314 4.358540 20 H 3.129485 4.790951 5.671495 5.210384 4.722159 21 H 3.123572 4.396937 5.060260 4.877350 4.721086 22 H 2.419593 4.836782 5.759117 4.902755 5.094672 11 12 13 14 15 11 C 0.000000 12 H 1.092581 0.000000 13 H 1.093473 1.758255 0.000000 14 H 1.090562 1.764032 1.771432 0.000000 15 C 2.512227 2.660601 3.472352 2.856711 0.000000 16 H 2.812441 2.520928 3.748157 3.316111 1.093142 17 H 2.713808 2.885847 3.772548 2.627449 1.091416 18 H 3.472611 3.709688 4.335957 3.814543 1.093224 19 B 3.320483 4.290710 3.741854 2.897904 3.410327 20 H 3.780828 4.830689 3.887194 3.295262 4.481782 21 H 2.929176 3.758151 3.531341 2.195413 3.209866 22 H 4.392496 5.312084 4.861950 4.017862 3.924270 16 17 18 19 20 16 H 0.000000 17 H 1.770141 0.000000 18 H 1.767325 1.764952 0.000000 19 B 4.450353 3.146333 3.625821 0.000000 20 H 5.467380 4.251886 4.777705 1.236989 0.000000 21 H 4.134177 2.644209 3.693570 1.190926 1.894213 22 H 5.013993 3.648771 3.821554 1.191554 1.931686 21 22 21 H 0.000000 22 H 2.093057 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683296 -0.019509 -0.001994 2 6 0 -0.727322 0.121448 -0.590550 3 6 0 -1.737160 0.926555 -0.051286 4 1 0 -1.630559 1.368567 0.931015 5 1 0 -2.466266 1.405857 -0.690772 6 1 0 -0.741834 0.014014 -1.669778 7 6 0 1.536051 1.121598 -0.600359 8 1 0 2.548766 1.099374 -0.189244 9 1 0 1.615296 1.029804 -1.687049 10 1 0 1.101376 2.098900 -0.375888 11 6 0 0.721587 0.085173 1.530148 12 1 0 1.720713 -0.168702 1.892124 13 1 0 0.503503 1.099973 1.874102 14 1 0 0.013026 -0.597505 2.000485 15 6 0 1.279658 -1.368688 -0.441178 16 1 0 2.347217 -1.411233 -0.209944 17 1 0 0.786549 -2.199358 0.066779 18 1 0 1.163368 -1.519320 -1.517712 19 5 0 -2.065386 -0.872182 -0.000167 20 1 0 -2.923984 -0.183775 0.564675 21 1 0 -1.635397 -1.532889 0.892514 22 1 0 -2.611505 -1.342256 -0.949159 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5117176 1.9453324 1.8036108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9262864271 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.00D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999945 0.009334 -0.003314 -0.003379 Ang= 1.20 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) = -262.554729785 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000864535 -0.001502534 0.000434898 2 6 0.001290003 0.000225377 0.001542499 3 6 0.000651025 0.000118869 -0.000366525 4 1 -0.000215207 0.000071779 -0.000398930 5 1 -0.000420537 -0.000207263 0.000027594 6 1 0.000258358 0.000267863 -0.000029166 7 6 -0.000586925 0.000338269 0.000336507 8 1 -0.000350544 0.000015665 -0.000035764 9 1 0.000172101 0.000032823 0.000236140 10 1 0.000077747 -0.000162331 -0.000193361 11 6 0.000664410 0.000543272 0.000205623 12 1 0.000309395 0.000295004 -0.000044029 13 1 0.000010076 -0.000280387 0.000387798 14 1 -0.000418604 -0.000134440 -0.000125710 15 6 0.000253723 -0.000909132 0.000210518 16 1 0.000037976 -0.000373527 -0.000047166 17 1 -0.000137712 0.000004104 0.000425277 18 1 0.000072666 0.000320782 -0.000301766 19 5 -0.000152346 0.000278352 -0.000263789 20 1 -0.000223906 0.000073844 -0.000493516 21 1 -0.000035818 0.000464011 -0.001126929 22 1 -0.000391347 0.000519600 -0.000380203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542499 RMS 0.000471730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007558892 RMS 0.001163338 Search for a saddle point. Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15753 0.00219 0.00343 0.00354 0.00372 Eigenvalues --- 0.01287 0.01763 0.02715 0.03092 0.04402 Eigenvalues --- 0.04500 0.04511 0.04553 0.04612 0.04627 Eigenvalues --- 0.04637 0.04701 0.04846 0.05378 0.06019 Eigenvalues --- 0.06599 0.07479 0.08059 0.10461 0.11570 Eigenvalues --- 0.11792 0.11881 0.12319 0.12453 0.12926 Eigenvalues --- 0.13671 0.13943 0.14372 0.14544 0.15176 Eigenvalues --- 0.16981 0.17632 0.18035 0.21787 0.23753 Eigenvalues --- 0.24296 0.25657 0.26206 0.26878 0.27913 Eigenvalues --- 0.31026 0.32765 0.32876 0.32883 0.33080 Eigenvalues --- 0.33204 0.33429 0.33888 0.34098 0.34329 Eigenvalues --- 0.34634 0.35222 0.35933 0.38663 0.65038 Eigenvectors required to have negative eigenvalues: R9 D45 R19 A15 A12 1 0.75187 0.28344 -0.20406 -0.17765 0.17562 D35 D44 R5 A34 D39 1 0.16939 0.16248 -0.15999 0.14673 -0.12728 RFO step: Lambda0=4.490304884D-05 Lambda=-1.52298327D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10499603 RMS(Int)= 0.00338674 Iteration 2 RMS(Cart)= 0.00604047 RMS(Int)= 0.00003850 Iteration 3 RMS(Cart)= 0.00001817 RMS(Int)= 0.00003744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90066 -0.00136 0.00000 0.00064 0.00064 2.90130 R2 2.91983 -0.00013 0.00000 -0.00135 -0.00135 2.91848 R3 2.90298 -0.00014 0.00000 -0.00335 -0.00335 2.89963 R4 2.90847 -0.00015 0.00000 -0.00163 -0.00163 2.90684 R5 2.64479 -0.00255 0.00000 0.00008 0.00008 2.64487 R6 2.04971 0.00002 0.00000 -0.00099 -0.00099 2.04872 R7 2.04549 -0.00004 0.00000 -0.00157 -0.00157 2.04392 R8 2.04429 -0.00015 0.00000 -0.00079 -0.00079 2.04349 R9 3.28442 -0.00206 0.00000 -0.04547 -0.04547 3.23895 R10 2.06586 0.00003 0.00000 0.00013 0.00013 2.06599 R11 2.06629 -0.00001 0.00000 -0.00024 -0.00024 2.06606 R12 2.06530 -0.00003 0.00000 0.00029 0.00029 2.06559 R13 2.06468 -0.00004 0.00000 -0.00011 -0.00011 2.06457 R14 2.06636 -0.00001 0.00000 -0.00027 -0.00027 2.06609 R15 2.06086 0.00014 0.00000 0.00193 0.00193 2.06279 R16 2.06574 -0.00001 0.00000 0.00024 0.00024 2.06598 R17 2.06248 0.00013 0.00000 -0.00129 -0.00129 2.06118 R18 2.06589 0.00002 0.00000 0.00049 0.00049 2.06638 R19 2.33757 0.00168 0.00000 -0.00256 -0.00256 2.33501 R20 2.25052 0.00035 0.00000 0.00104 0.00104 2.25156 R21 2.25171 0.00012 0.00000 -0.00040 -0.00040 2.25132 A1 1.86595 -0.00000 0.00000 -0.00155 -0.00157 1.86438 A2 1.98130 -0.00035 0.00000 -0.01139 -0.01139 1.96991 A3 1.90411 0.00008 0.00000 0.01370 0.01371 1.91782 A4 1.89881 0.00024 0.00000 0.00230 0.00228 1.90109 A5 1.89974 0.00006 0.00000 -0.00242 -0.00243 1.89731 A6 1.91206 -0.00001 0.00000 -0.00053 -0.00050 1.91155 A7 2.17508 -0.00013 0.00000 -0.00259 -0.00270 2.17238 A8 1.96569 0.00037 0.00000 0.00772 0.00760 1.97329 A9 2.01607 0.00022 0.00000 0.00823 0.00811 2.02418 A10 2.11007 0.00052 0.00000 -0.00493 -0.00501 2.10506 A11 2.10995 0.00023 0.00000 -0.00586 -0.00583 2.10412 A12 1.83564 -0.00756 0.00000 -0.01618 -0.01625 1.81939 A13 2.00634 0.00006 0.00000 0.01413 0.01414 2.02049 A14 1.57730 0.00239 0.00000 -0.00645 -0.00656 1.57075 A15 1.60312 0.00340 0.00000 0.01619 0.01617 1.61929 A16 1.92903 -0.00013 0.00000 0.00141 0.00141 1.93044 A17 1.94215 0.00003 0.00000 -0.00195 -0.00195 1.94020 A18 1.94053 -0.00004 0.00000 -0.00005 -0.00005 1.94047 A19 1.88063 0.00004 0.00000 0.00001 0.00001 1.88064 A20 1.88534 0.00010 0.00000 0.00047 0.00047 1.88581 A21 1.88390 0.00001 0.00000 0.00015 0.00015 1.88405 A22 1.91494 0.00004 0.00000 0.00096 0.00095 1.91589 A23 1.95195 0.00014 0.00000 0.00145 0.00144 1.95340 A24 1.95119 -0.00026 0.00000 -0.00473 -0.00473 1.94647 A25 1.86901 -0.00003 0.00000 0.00223 0.00222 1.87123 A26 1.88158 0.00009 0.00000 -0.00091 -0.00091 1.88067 A27 1.89200 0.00003 0.00000 0.00121 0.00122 1.89321 A28 1.93068 0.00008 0.00000 -0.00131 -0.00131 1.92937 A29 1.93832 -0.00005 0.00000 0.00240 0.00240 1.94073 A30 1.93967 -0.00007 0.00000 -0.00276 -0.00277 1.93690 A31 1.88932 0.00001 0.00000 0.00219 0.00219 1.89151 A32 1.88265 -0.00002 0.00000 -0.00108 -0.00109 1.88156 A33 1.88113 0.00005 0.00000 0.00063 0.00064 1.88177 A34 1.78962 0.00089 0.00000 -0.00019 -0.00030 1.78932 A35 1.83910 0.00023 0.00000 0.00962 0.00946 1.84856 A36 2.14551 0.00037 0.00000 0.01828 0.01820 2.16371 A37 1.28672 -0.00511 0.00000 0.02134 0.02134 1.30806 D1 -1.51656 -0.00112 0.00000 -0.17452 -0.17453 -1.69109 D2 1.07941 -0.00014 0.00000 -0.14514 -0.14515 0.93427 D3 0.57732 -0.00104 0.00000 -0.17956 -0.17953 0.39779 D4 -3.10989 -0.00006 0.00000 -0.15018 -0.15015 3.02315 D5 2.71493 -0.00123 0.00000 -0.17798 -0.17801 2.53692 D6 -0.97228 -0.00025 0.00000 -0.14861 -0.14863 -1.12091 D7 3.10434 0.00006 0.00000 0.02603 0.02603 3.13036 D8 -1.09002 0.00004 0.00000 0.02570 0.02570 -1.06432 D9 1.01065 0.00005 0.00000 0.02453 0.02453 1.03518 D10 0.95827 0.00035 0.00000 0.03936 0.03937 0.99764 D11 3.04710 0.00033 0.00000 0.03904 0.03904 3.08614 D12 -1.13542 0.00034 0.00000 0.03787 0.03787 -1.09755 D13 -1.12429 0.00019 0.00000 0.04007 0.04007 -1.08422 D14 0.96454 0.00017 0.00000 0.03975 0.03974 1.00428 D15 3.06521 0.00018 0.00000 0.03858 0.03857 3.10378 D16 2.99672 0.00022 0.00000 0.05874 0.05874 3.05546 D17 -1.21516 0.00029 0.00000 0.06305 0.06305 -1.15211 D18 0.91018 0.00025 0.00000 0.06226 0.06226 0.97244 D19 -1.21134 0.00016 0.00000 0.05120 0.05120 -1.16014 D20 0.85997 0.00023 0.00000 0.05551 0.05551 0.91548 D21 2.98531 0.00019 0.00000 0.05472 0.05472 3.04003 D22 0.86351 0.00036 0.00000 0.04932 0.04932 0.91283 D23 2.93482 0.00044 0.00000 0.05363 0.05363 2.98845 D24 -1.22303 0.00039 0.00000 0.05284 0.05284 -1.17019 D25 2.94244 0.00041 0.00000 0.05454 0.05453 2.99697 D26 -1.24241 0.00044 0.00000 0.05801 0.05801 -1.18440 D27 0.85160 0.00042 0.00000 0.05857 0.05857 0.91017 D28 0.91220 0.00033 0.00000 0.05017 0.05017 0.96237 D29 3.01054 0.00036 0.00000 0.05365 0.05364 3.06418 D30 -1.17864 0.00035 0.00000 0.05421 0.05420 -1.12444 D31 -1.16208 0.00001 0.00000 0.04913 0.04914 -1.11293 D32 0.93626 0.00004 0.00000 0.05261 0.05262 0.98888 D33 3.03027 0.00003 0.00000 0.05317 0.05317 3.08344 D34 -0.19503 -0.00029 0.00000 0.04828 0.04833 -0.14670 D35 2.57290 0.00228 0.00000 0.06181 0.06181 2.63471 D36 -1.93682 0.00153 0.00000 0.06864 0.06862 -1.86820 D37 -2.77712 -0.00134 0.00000 0.01842 0.01845 -2.75868 D38 -0.00919 0.00124 0.00000 0.03195 0.03193 0.02274 D39 1.76427 0.00048 0.00000 0.03878 0.03874 1.80301 D40 -0.07928 0.00065 0.00000 -0.00550 -0.00541 -0.08469 D41 -2.21321 0.00068 0.00000 0.00467 0.00461 -2.20860 D42 2.06314 0.00045 0.00000 -0.00958 -0.00961 2.05353 D43 2.05279 -0.00117 0.00000 -0.01935 -0.01936 2.03344 D44 -1.96681 -0.00014 0.00000 0.00670 0.00671 -1.96010 D45 2.05735 0.00128 0.00000 0.02350 0.02361 2.08096 Item Value Threshold Converged? Maximum Force 0.007559 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.311675 0.001800 NO RMS Displacement 0.104984 0.001200 NO Predicted change in Energy=-9.251219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052888 0.013379 0.042199 2 6 0 0.157443 0.121391 1.570122 3 6 0 1.267991 -0.284918 2.318779 4 1 0 2.076629 -0.831217 1.852397 5 1 0 1.507074 0.200196 3.255191 6 1 0 -0.412989 0.948479 1.977415 7 6 0 0.441293 1.393845 -0.531044 8 1 0 0.398454 1.382742 -1.623425 9 1 0 -0.239510 2.173356 -0.178630 10 1 0 1.455623 1.673341 -0.234723 11 6 0 0.988895 -1.050866 -0.545778 12 1 0 0.811448 -1.146563 -1.619536 13 1 0 2.041533 -0.786321 -0.414100 14 1 0 0.818639 -2.028856 -0.091798 15 6 0 -1.398166 -0.298230 -0.362159 16 1 0 -1.516563 -0.233043 -1.447043 17 1 0 -1.689749 -1.299961 -0.044023 18 1 0 -2.092779 0.412928 0.093334 19 5 0 -0.251864 -1.293368 2.512381 20 1 0 0.748549 -1.719959 3.098883 21 1 0 -0.477967 -2.158314 1.724752 22 1 0 -1.011231 -0.954853 3.365652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535300 0.000000 3 C 2.597744 1.399604 0.000000 4 H 2.843534 2.161115 1.081597 0.000000 5 H 3.531695 2.160363 1.081370 1.831948 0.000000 6 H 2.199207 1.084137 2.112697 3.062865 2.424723 7 C 1.544393 2.472773 3.409276 3.647741 4.110506 8 H 2.183775 3.442069 4.367855 4.449632 5.140851 9 H 2.190836 2.725118 3.814803 4.303142 4.328400 10 H 2.190850 2.711326 3.223408 3.318814 3.788443 11 C 1.534419 2.557837 2.978298 2.642471 4.034975 12 H 2.163849 3.494188 4.057239 3.708698 5.104960 13 H 2.191446 2.882859 2.884164 2.267213 3.836998 14 H 2.185189 2.796913 3.009007 2.607062 4.079822 15 C 1.538235 2.515892 3.781005 4.154821 4.666269 16 H 2.177555 3.468603 4.683786 4.914789 5.607235 17 H 2.183823 2.835106 3.919358 4.242845 4.832697 18 H 2.183150 2.707286 4.090766 4.693204 4.795992 19 B 2.811096 1.748407 1.834233 2.463949 2.424121 20 H 3.582139 2.465175 1.713979 2.026670 2.070456 21 H 2.798043 2.371647 2.628850 2.881570 3.441686 22 H 3.621486 2.397505 2.596076 3.440946 2.772760 6 7 8 9 10 6 H 0.000000 7 C 2.687101 0.000000 8 H 3.716594 1.093277 0.000000 9 H 2.485749 1.093310 1.766211 0.000000 10 H 2.985078 1.093064 1.769335 1.768231 0.000000 11 C 3.511290 2.505333 2.726241 3.469781 2.781347 12 H 4.338951 2.788459 2.562804 3.768632 3.206950 13 H 3.841035 2.706948 2.977752 3.744101 2.534838 14 H 3.829239 3.471340 3.763168 4.334259 3.759313 15 C 2.828155 2.505044 2.764833 2.735855 3.470943 16 H 3.786923 2.705368 2.511804 3.005078 3.733351 17 H 3.282043 3.469166 3.748599 3.766330 4.332465 18 H 2.580362 2.788111 3.177112 2.570540 3.779870 19 B 2.310418 4.118739 4.968840 4.388607 4.389016 20 H 3.118882 4.792343 5.661229 5.184232 4.809092 21 H 3.117727 4.307144 4.951513 4.737414 4.718039 22 H 2.430590 4.776028 5.687043 4.789904 5.094652 11 12 13 14 15 11 C 0.000000 12 H 1.092521 0.000000 13 H 1.093330 1.759534 0.000000 14 H 1.091581 1.764220 1.772919 0.000000 15 C 2.509629 2.680123 3.474545 2.825312 0.000000 16 H 2.785396 2.506772 3.746083 3.242654 1.093271 17 H 2.736592 2.960026 3.784606 2.612581 1.090732 18 H 3.471004 3.714898 4.334538 3.804331 1.093483 19 B 3.309173 4.269066 3.752474 2.910098 3.250737 20 H 3.713355 4.753548 3.858049 3.206365 4.313758 21 H 2.921204 3.724311 3.578398 2.235577 2.943107 22 H 4.394201 5.311404 4.861512 4.056584 3.804924 16 17 18 19 20 16 H 0.000000 17 H 1.771094 0.000000 18 H 1.766937 1.765018 0.000000 19 B 4.289615 2.933046 3.486001 0.000000 20 H 5.292174 3.999944 4.653566 1.235633 0.000000 21 H 3.853004 2.309491 3.446800 1.191475 1.893339 22 H 4.892690 3.493619 3.707916 1.191345 1.937364 21 22 21 H 0.000000 22 H 2.103626 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672213 -0.012081 -0.002988 2 6 0 -0.727917 0.146517 -0.612603 3 6 0 -1.750883 0.922835 -0.056040 4 1 0 -1.639963 1.355817 0.928883 5 1 0 -2.501484 1.377772 -0.687698 6 1 0 -0.733144 0.058160 -1.693122 7 6 0 1.591188 0.997168 -0.725519 8 1 0 2.608419 0.943983 -0.328443 9 1 0 1.640511 0.788766 -1.797648 10 1 0 1.230838 2.021175 -0.597659 11 6 0 0.702842 0.277117 1.503620 12 1 0 1.698473 0.065326 1.900441 13 1 0 0.483591 1.325630 1.722523 14 1 0 -0.010981 -0.345969 2.045626 15 6 0 1.198674 -1.433583 -0.264400 16 1 0 2.247337 -1.515204 0.033738 17 1 0 0.624289 -2.175362 0.291964 18 1 0 1.132251 -1.686520 -1.326151 19 5 0 -1.996873 -0.894238 -0.009685 20 1 0 -2.856811 -0.225413 0.573384 21 1 0 -1.511814 -1.522468 0.878942 22 1 0 -2.543847 -1.382346 -0.948766 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5129715 1.9810365 1.8311693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.0921764179 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.44D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998924 0.045816 0.002201 0.006778 Ang= 5.32 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) = -262.555008004 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0052 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 0.000667375 0.001743944 -0.000454123 2 6 -0.001796598 -0.000999598 -0.002563156 3 6 -0.001078516 -0.001238991 -0.000206147 4 1 0.000623629 0.000544579 0.000586708 5 1 0.000468080 -0.000220417 0.000130869 6 1 -0.000210806 -0.000049436 0.000374823 7 6 -0.000007374 0.000022887 -0.000417929 8 1 -0.000071957 0.000147612 0.000016427 9 1 0.000089460 0.000055009 0.000079978 10 1 0.000078710 -0.000030226 -0.000086102 11 6 0.000074820 -0.000253678 -0.000304545 12 1 0.000134498 0.000006649 0.000055579 13 1 -0.000068849 -0.000077231 -0.000023681 14 1 0.000049727 -0.000192636 -0.000381220 15 6 -0.000433209 0.000373853 0.000033918 16 1 0.000089127 -0.000039924 -0.000024450 17 1 -0.000022635 0.000307163 -0.000085513 18 1 -0.000057786 0.000039282 -0.000090760 19 5 0.001133902 0.001125662 0.000705036 20 1 0.000568300 -0.000726711 0.001755314 21 1 0.000027758 0.000011844 0.000873281 22 1 -0.000257656 -0.000549638 0.000025692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563156 RMS 0.000650358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006448529 RMS 0.001010209 Search for a saddle point. Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15600 0.00189 0.00333 0.00373 0.00569 Eigenvalues --- 0.00874 0.01768 0.02670 0.02969 0.04427 Eigenvalues --- 0.04501 0.04515 0.04565 0.04613 0.04627 Eigenvalues --- 0.04636 0.04700 0.04831 0.05400 0.06079 Eigenvalues --- 0.06582 0.07490 0.08053 0.10417 0.11539 Eigenvalues --- 0.11791 0.11880 0.12316 0.12451 0.12914 Eigenvalues --- 0.13694 0.13942 0.14378 0.14543 0.15173 Eigenvalues --- 0.17057 0.17626 0.18046 0.21655 0.23752 Eigenvalues --- 0.24296 0.25658 0.26221 0.26880 0.28252 Eigenvalues --- 0.31004 0.32765 0.32877 0.32884 0.33080 Eigenvalues --- 0.33204 0.33429 0.33888 0.34097 0.34345 Eigenvalues --- 0.34634 0.35224 0.35953 0.38881 0.64682 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D35 D44 1 0.74997 0.29144 -0.20266 0.17679 0.17183 A12 A15 R5 A34 D3 1 0.16924 -0.16922 -0.15858 0.13917 -0.13239 RFO step: Lambda0=9.776094055D-06 Lambda=-7.73628321D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05228281 RMS(Int)= 0.00134605 Iteration 2 RMS(Cart)= 0.00153505 RMS(Int)= 0.00005239 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00005237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90130 0.00149 0.00000 0.00140 0.00140 2.90270 R2 2.91848 0.00035 0.00000 0.00101 0.00101 2.91948 R3 2.89963 0.00072 0.00000 0.00075 0.00075 2.90038 R4 2.90684 0.00031 0.00000 0.00070 0.00070 2.90754 R5 2.64487 0.00356 0.00000 0.00399 0.00399 2.64886 R6 2.04872 0.00021 0.00000 0.00080 0.00080 2.04953 R7 2.04392 -0.00006 0.00000 0.00056 0.00056 2.04449 R8 2.04349 0.00012 0.00000 0.00064 0.00064 2.04413 R9 3.23895 0.00120 0.00000 0.02348 0.02348 3.26243 R10 2.06599 -0.00002 0.00000 -0.00016 -0.00016 2.06583 R11 2.06606 0.00001 0.00000 -0.00006 -0.00006 2.06600 R12 2.06559 0.00004 0.00000 0.00004 0.00004 2.06563 R13 2.06457 -0.00008 0.00000 0.00003 0.00003 2.06459 R14 2.06609 -0.00009 0.00000 -0.00017 -0.00017 2.06592 R15 2.06279 0.00001 0.00000 -0.00086 -0.00086 2.06193 R16 2.06598 0.00001 0.00000 -0.00011 -0.00011 2.06587 R17 2.06118 -0.00030 0.00000 0.00016 0.00016 2.06134 R18 2.06638 0.00003 0.00000 -0.00009 -0.00009 2.06630 R19 2.33501 -0.00129 0.00000 0.00594 0.00594 2.34095 R20 2.25156 -0.00059 0.00000 -0.00168 -0.00168 2.24988 R21 2.25132 0.00003 0.00000 0.00136 0.00136 2.25268 A1 1.86438 -0.00005 0.00000 -0.00175 -0.00176 1.86262 A2 1.96991 0.00039 0.00000 0.00966 0.00967 1.97958 A3 1.91782 -0.00009 0.00000 -0.00663 -0.00663 1.91119 A4 1.90109 -0.00018 0.00000 -0.00234 -0.00234 1.89874 A5 1.89731 -0.00019 0.00000 0.00077 0.00076 1.89806 A6 1.91155 0.00010 0.00000 0.00005 0.00006 1.91162 A7 2.17238 0.00175 0.00000 0.01124 0.01122 2.18360 A8 1.97329 -0.00095 0.00000 -0.00737 -0.00739 1.96590 A9 2.02418 -0.00112 0.00000 -0.01037 -0.01039 2.01380 A10 2.10506 -0.00025 0.00000 0.01014 0.00992 2.11498 A11 2.10412 -0.00000 0.00000 -0.00240 -0.00236 2.10176 A12 1.81939 0.00645 0.00000 0.01387 0.01373 1.83312 A13 2.02049 -0.00046 0.00000 -0.01104 -0.01094 2.00955 A14 1.57075 -0.00111 0.00000 0.02322 0.02296 1.59370 A15 1.61929 -0.00371 0.00000 -0.02921 -0.02920 1.59010 A16 1.93044 0.00017 0.00000 -0.00014 -0.00014 1.93030 A17 1.94020 0.00003 0.00000 0.00084 0.00084 1.94104 A18 1.94047 -0.00003 0.00000 -0.00043 -0.00043 1.94004 A19 1.88064 -0.00008 0.00000 0.00007 0.00007 1.88071 A20 1.88581 -0.00007 0.00000 -0.00009 -0.00009 1.88572 A21 1.88405 -0.00003 0.00000 -0.00026 -0.00026 1.88379 A22 1.91589 -0.00000 0.00000 -0.00178 -0.00178 1.91411 A23 1.95340 -0.00000 0.00000 -0.00040 -0.00040 1.95300 A24 1.94647 0.00047 0.00000 0.00355 0.00355 1.95001 A25 1.87123 -0.00008 0.00000 -0.00088 -0.00088 1.87035 A26 1.88067 -0.00027 0.00000 0.00037 0.00038 1.88104 A27 1.89321 -0.00014 0.00000 -0.00100 -0.00100 1.89221 A28 1.92937 -0.00017 0.00000 0.00018 0.00018 1.92955 A29 1.94073 0.00015 0.00000 -0.00137 -0.00137 1.93935 A30 1.93690 0.00009 0.00000 0.00089 0.00089 1.93779 A31 1.89151 -0.00001 0.00000 -0.00031 -0.00031 1.89120 A32 1.88156 0.00000 0.00000 0.00010 0.00010 1.88166 A33 1.88177 -0.00008 0.00000 0.00054 0.00054 1.88230 A34 1.78932 -0.00067 0.00000 0.01060 0.01058 1.79990 A35 1.84856 0.00031 0.00000 -0.01592 -0.01595 1.83261 A36 2.16371 -0.00060 0.00000 -0.01237 -0.01238 2.15133 A37 1.30806 0.00001 0.00000 -0.01221 -0.01221 1.29586 D1 -1.69109 0.00095 0.00000 0.06207 0.06208 -1.62902 D2 0.93427 -0.00013 0.00000 0.04467 0.04467 0.97894 D3 0.39779 0.00093 0.00000 0.06371 0.06372 0.46151 D4 3.02315 -0.00016 0.00000 0.04631 0.04632 3.06946 D5 2.53692 0.00127 0.00000 0.06568 0.06567 2.60259 D6 -1.12091 0.00018 0.00000 0.04828 0.04826 -1.07264 D7 3.13036 0.00026 0.00000 0.03385 0.03385 -3.11897 D8 -1.06432 0.00029 0.00000 0.03439 0.03440 -1.02992 D9 1.03518 0.00025 0.00000 0.03434 0.03434 1.06952 D10 0.99764 -0.00007 0.00000 0.02462 0.02462 1.02226 D11 3.08614 -0.00005 0.00000 0.02516 0.02516 3.11131 D12 -1.09755 -0.00008 0.00000 0.02511 0.02511 -1.07244 D13 -1.08422 0.00002 0.00000 0.02547 0.02547 -1.05876 D14 1.00428 0.00005 0.00000 0.02601 0.02601 1.03029 D15 3.10378 0.00001 0.00000 0.02596 0.02596 3.12973 D16 3.05546 0.00016 0.00000 0.04766 0.04766 3.10312 D17 -1.15211 0.00005 0.00000 0.04514 0.04515 -1.10696 D18 0.97244 0.00020 0.00000 0.04611 0.04611 1.01855 D19 -1.16014 0.00022 0.00000 0.04989 0.04989 -1.11025 D20 0.91548 0.00011 0.00000 0.04737 0.04737 0.96286 D21 3.04003 0.00025 0.00000 0.04834 0.04834 3.08837 D22 0.91283 -0.00006 0.00000 0.04946 0.04945 0.96228 D23 2.98845 -0.00017 0.00000 0.04694 0.04694 3.03538 D24 -1.17019 -0.00003 0.00000 0.04791 0.04790 -1.12229 D25 2.99697 -0.00021 0.00000 0.02961 0.02961 3.02658 D26 -1.18440 -0.00023 0.00000 0.02843 0.02843 -1.15597 D27 0.91017 -0.00016 0.00000 0.02878 0.02878 0.93895 D28 0.96237 0.00002 0.00000 0.03498 0.03498 0.99734 D29 3.06418 -0.00000 0.00000 0.03380 0.03380 3.09798 D30 -1.12444 0.00007 0.00000 0.03416 0.03415 -1.09029 D31 -1.11293 0.00029 0.00000 0.03733 0.03733 -1.07560 D32 0.98888 0.00027 0.00000 0.03615 0.03615 1.02503 D33 3.08344 0.00034 0.00000 0.03651 0.03651 3.11995 D34 -0.14670 0.00028 0.00000 -0.02488 -0.02479 -0.17149 D35 2.63471 -0.00210 0.00000 -0.03784 -0.03784 2.59687 D36 -1.86820 -0.00240 0.00000 -0.06538 -0.06547 -1.93366 D37 -2.75868 0.00132 0.00000 -0.00806 -0.00798 -2.76665 D38 0.02274 -0.00106 0.00000 -0.02101 -0.02102 0.00171 D39 1.80301 -0.00136 0.00000 -0.04856 -0.04865 1.75436 D40 -0.08469 -0.00075 0.00000 0.04849 0.04868 -0.03602 D41 -2.20860 -0.00117 0.00000 0.02881 0.02856 -2.18004 D42 2.05353 -0.00057 0.00000 0.03930 0.03936 2.09289 D43 2.03344 0.00042 0.00000 -0.00744 -0.00743 2.02600 D44 -1.96010 -0.00050 0.00000 -0.02455 -0.02455 -1.98465 D45 2.08096 -0.00056 0.00000 -0.01998 -0.01995 2.06101 Item Value Threshold Converged? Maximum Force 0.006449 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.177147 0.001800 NO RMS Displacement 0.052513 0.001200 NO Predicted change in Energy=-4.108976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045822 0.006881 0.030574 2 6 0 0.138831 0.100102 1.560963 3 6 0 1.258891 -0.257960 2.323898 4 1 0 2.095832 -0.779870 1.879334 5 1 0 1.477307 0.255512 3.250577 6 1 0 -0.462058 0.906353 1.967369 7 6 0 0.457670 1.388479 -0.524729 8 1 0 0.391526 1.399700 -1.615859 9 1 0 -0.194407 2.178638 -0.143018 10 1 0 1.485103 1.635675 -0.245253 11 6 0 0.966520 -1.062794 -0.572558 12 1 0 0.823242 -1.103528 -1.654891 13 1 0 2.021893 -0.839552 -0.395015 14 1 0 0.751515 -2.054106 -0.170533 15 6 0 -1.409780 -0.276991 -0.379240 16 1 0 -1.518401 -0.231380 -1.466084 17 1 0 -1.727002 -1.265166 -0.043444 18 1 0 -2.090698 0.459485 0.056143 19 5 0 -0.215426 -1.323327 2.536479 20 1 0 0.780040 -1.676329 3.183785 21 1 0 -0.384225 -2.230367 1.783963 22 1 0 -1.016555 -0.996270 3.356387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536044 0.000000 3 C 2.607875 1.401718 0.000000 4 H 2.870441 2.169231 1.081895 0.000000 5 H 3.532617 2.161127 1.081708 1.826170 0.000000 6 H 2.195032 1.084562 2.108176 3.064947 2.414820 7 C 1.544925 2.472182 3.386353 3.628337 4.071389 8 H 2.184078 3.441658 4.361404 4.457752 5.115690 9 H 2.191888 2.708304 3.759622 4.252984 4.243764 10 H 2.191023 2.726325 3.199619 3.274403 3.758422 11 C 1.534815 2.566964 3.020379 2.714252 4.076173 12 H 2.162910 3.501265 4.090909 3.770276 5.132095 13 H 2.191446 2.873103 2.883211 2.276332 3.845267 14 H 2.187720 2.830913 3.115406 2.762755 4.191074 15 C 1.538605 2.510932 3.798568 4.200399 4.668447 16 H 2.177969 3.466888 4.698726 4.955335 5.608763 17 H 2.183229 2.814144 3.941362 4.306582 4.840520 18 H 2.184083 2.713749 4.108185 4.731496 4.793399 19 B 2.849081 1.761613 1.831341 2.463554 2.422398 20 H 3.648974 2.490061 1.726405 2.058285 2.054909 21 H 2.874821 2.398833 2.623309 2.874669 3.434509 22 H 3.632629 2.400103 2.605531 3.451879 2.792401 6 7 8 9 10 6 H 0.000000 7 C 2.699795 0.000000 8 H 3.716385 1.093191 0.000000 9 H 2.478725 1.093279 1.766161 0.000000 10 H 3.036287 1.093083 1.769225 1.768054 0.000000 11 C 3.517044 2.503988 2.735502 3.469746 2.767272 12 H 4.337324 2.760617 2.540483 3.754195 3.150932 13 H 3.846954 2.725389 3.027013 3.752994 2.537188 14 H 3.848078 3.473211 3.761295 4.337240 3.762741 15 C 2.793752 2.506457 2.754128 2.750099 3.472260 16 H 3.768142 2.723041 2.516083 3.051500 3.741305 17 H 3.218532 3.470773 3.749955 3.770750 4.332808 18 H 2.550478 2.773918 3.137041 2.567308 3.776323 19 B 2.314344 4.144628 5.002517 4.409525 4.402900 20 H 3.113314 4.821830 5.713972 5.184393 4.819210 21 H 3.143042 4.374345 5.033684 4.815456 4.749567 22 H 2.420085 4.787842 5.696191 4.796020 5.114415 11 12 13 14 15 11 C 0.000000 12 H 1.092535 0.000000 13 H 1.093239 1.758902 0.000000 14 H 1.091124 1.764104 1.771834 0.000000 15 C 2.510310 2.701265 3.477514 2.805867 0.000000 16 H 2.768478 2.505909 3.748433 3.186425 1.093211 17 H 2.752449 3.021032 3.789323 2.604155 1.090816 18 H 3.472632 3.723129 4.336409 3.801013 1.093437 19 B 3.336312 4.323739 3.719313 2.965961 3.320048 20 H 3.810683 4.872653 3.879458 3.375644 4.410057 21 H 2.956506 3.814900 3.531532 2.267384 3.089804 22 H 4.401547 5.339407 4.830087 4.084636 3.824513 16 17 18 19 20 16 H 0.000000 17 H 1.770914 0.000000 18 H 1.766917 1.765394 0.000000 19 B 4.348633 2.990694 3.584290 0.000000 20 H 5.384421 4.107228 4.752366 1.238776 0.000000 21 H 3.980592 2.464565 3.623909 1.190586 1.903148 22 H 4.908476 3.483661 3.763591 1.192067 1.928737 21 22 21 H 0.000000 22 H 2.096510 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679613 -0.015590 -0.001467 2 6 0 -0.728643 0.138170 -0.595270 3 6 0 -1.752333 0.924814 -0.049318 4 1 0 -1.656971 1.363953 0.934836 5 1 0 -2.485590 1.392841 -0.692263 6 1 0 -0.738202 0.047371 -1.675982 7 6 0 1.570608 1.041469 -0.691067 8 1 0 2.599826 0.972131 -0.329169 9 1 0 1.587856 0.898119 -1.774770 10 1 0 1.208859 2.053396 -0.491138 11 6 0 0.729806 0.209487 1.515925 12 1 0 1.747681 0.047427 1.878278 13 1 0 0.450045 1.231221 1.786043 14 1 0 0.072893 -0.479998 2.048492 15 6 0 1.226519 -1.415178 -0.332155 16 1 0 2.270442 -1.503030 -0.019717 17 1 0 0.650292 -2.191660 0.172739 18 1 0 1.181601 -1.610044 -1.407150 19 5 0 -2.033870 -0.884077 0.000275 20 1 0 -2.926380 -0.203428 0.524404 21 1 0 -1.598882 -1.510059 0.914839 22 1 0 -2.547537 -1.386885 -0.950701 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5103842 1.9556019 1.8110729 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.1935527719 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.84D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.016428 -0.002534 -0.002110 Ang= -1.92 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) = -262.555295391 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005600 0.000122704 0.000332197 2 6 0.000991670 -0.001390294 0.000274766 3 6 -0.001224726 0.001027588 -0.000057493 4 1 -0.000348217 -0.000298536 -0.000190240 5 1 0.000202567 0.000140034 -0.000138618 6 1 -0.000229209 -0.000195190 0.000071790 7 6 -0.000015809 0.000072249 0.000091095 8 1 -0.000061613 -0.000011958 -0.000001457 9 1 0.000052438 0.000021584 0.000014281 10 1 0.000020659 -0.000006312 -0.000036187 11 6 0.000101436 -0.000104176 0.000418762 12 1 0.000065822 -0.000008556 0.000040253 13 1 -0.000010205 -0.000070619 -0.000069375 14 1 -0.000049624 -0.000116533 0.000170449 15 6 -0.000014955 0.000006056 0.000189893 16 1 -0.000004514 -0.000004254 -0.000005536 17 1 0.000013812 -0.000027833 0.000052921 18 1 -0.000016042 0.000029461 -0.000019856 19 5 0.000805282 0.000591518 0.000242381 20 1 -0.000383915 -0.000150157 -0.000525095 21 1 0.000005809 0.000224698 -0.000716972 22 1 0.000104932 0.000148526 -0.000137958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390294 RMS 0.000359719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004175542 RMS 0.000652232 Search for a saddle point. Step number 12 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14940 -0.00052 0.00328 0.00382 0.00704 Eigenvalues --- 0.00848 0.01760 0.02645 0.02950 0.04445 Eigenvalues --- 0.04501 0.04516 0.04578 0.04620 0.04629 Eigenvalues --- 0.04643 0.04701 0.04830 0.05477 0.06313 Eigenvalues --- 0.06607 0.07557 0.08047 0.10598 0.11589 Eigenvalues --- 0.11792 0.11880 0.12327 0.12452 0.13024 Eigenvalues --- 0.13708 0.13943 0.14402 0.14544 0.15180 Eigenvalues --- 0.17136 0.17628 0.18067 0.21606 0.23760 Eigenvalues --- 0.24296 0.25734 0.26234 0.26879 0.28410 Eigenvalues --- 0.31034 0.32765 0.32877 0.32884 0.33080 Eigenvalues --- 0.33205 0.33429 0.33888 0.34098 0.34347 Eigenvalues --- 0.34637 0.35225 0.35959 0.38950 0.65522 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D35 D44 1 0.74449 0.28316 -0.20669 0.18065 0.17484 A15 A12 R5 A34 D3 1 -0.16686 0.16132 -0.15947 0.14572 -0.13708 RFO step: Lambda0=1.660730790D-05 Lambda=-5.96900670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09026150 RMS(Int)= 0.00620147 Iteration 2 RMS(Cart)= 0.00645822 RMS(Int)= 0.00006827 Iteration 3 RMS(Cart)= 0.00003301 RMS(Int)= 0.00006330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90270 -0.00117 0.00000 -0.00624 -0.00624 2.89646 R2 2.91948 0.00004 0.00000 -0.00202 -0.00202 2.91746 R3 2.90038 0.00005 0.00000 -0.00281 -0.00281 2.89757 R4 2.90754 -0.00004 0.00000 -0.00124 -0.00124 2.90631 R5 2.64886 -0.00193 0.00000 -0.01284 -0.01284 2.63602 R6 2.04953 0.00001 0.00000 0.00001 0.00001 2.04954 R7 2.04449 -0.00005 0.00000 -0.00043 -0.00043 2.04405 R8 2.04413 -0.00001 0.00000 -0.00012 -0.00012 2.04402 R9 3.26243 -0.00138 0.00000 0.05275 0.05275 3.31518 R10 2.06583 0.00000 0.00000 0.00007 0.00007 2.06590 R11 2.06600 -0.00001 0.00000 -0.00030 -0.00030 2.06570 R12 2.06563 0.00001 0.00000 0.00043 0.00043 2.06606 R13 2.06459 -0.00005 0.00000 0.00002 0.00002 2.06461 R14 2.06592 -0.00004 0.00000 -0.00021 -0.00021 2.06571 R15 2.06193 0.00018 0.00000 -0.00141 -0.00141 2.06051 R16 2.06587 0.00001 0.00000 -0.00013 -0.00013 2.06574 R17 2.06134 0.00004 0.00000 0.00104 0.00104 2.06239 R18 2.06630 0.00002 0.00000 0.00073 0.00073 2.06702 R19 2.34095 -0.00014 0.00000 -0.01193 -0.01193 2.32902 R20 2.24988 0.00028 0.00000 0.00254 0.00254 2.25242 R21 2.25268 -0.00013 0.00000 0.00035 0.00035 2.25303 A1 1.86262 0.00022 0.00000 0.00413 0.00415 1.86676 A2 1.97958 -0.00045 0.00000 0.00306 0.00301 1.98259 A3 1.91119 -0.00002 0.00000 -0.01464 -0.01464 1.89655 A4 1.89874 0.00020 0.00000 0.00214 0.00212 1.90086 A5 1.89806 -0.00011 0.00000 0.00645 0.00646 1.90452 A6 1.91162 0.00017 0.00000 -0.00060 -0.00063 1.91099 A7 2.18360 -0.00067 0.00000 -0.00807 -0.00807 2.17553 A8 1.96590 0.00047 0.00000 -0.00032 -0.00033 1.96557 A9 2.01380 0.00027 0.00000 0.01249 0.01249 2.02629 A10 2.11498 -0.00018 0.00000 -0.01715 -0.01740 2.09758 A11 2.10176 0.00050 0.00000 0.01458 0.01461 2.11638 A12 1.83312 -0.00309 0.00000 -0.02046 -0.02060 1.81252 A13 2.00955 0.00001 0.00000 0.00987 0.00986 2.01940 A14 1.59370 0.00066 0.00000 -0.01041 -0.01079 1.58292 A15 1.59010 0.00172 0.00000 0.01288 0.01298 1.60307 A16 1.93030 -0.00005 0.00000 -0.00000 -0.00000 1.93030 A17 1.94104 0.00005 0.00000 0.00115 0.00115 1.94218 A18 1.94004 0.00001 0.00000 -0.00031 -0.00031 1.93972 A19 1.88071 -0.00000 0.00000 0.00006 0.00006 1.88077 A20 1.88572 0.00002 0.00000 -0.00062 -0.00062 1.88510 A21 1.88379 -0.00003 0.00000 -0.00031 -0.00031 1.88348 A22 1.91411 0.00008 0.00000 -0.00275 -0.00275 1.91137 A23 1.95300 0.00013 0.00000 0.00449 0.00449 1.95749 A24 1.95001 -0.00016 0.00000 -0.00171 -0.00171 1.94831 A25 1.87035 -0.00009 0.00000 -0.00502 -0.00502 1.86534 A26 1.88104 0.00005 0.00000 0.00633 0.00633 1.88738 A27 1.89221 -0.00001 0.00000 -0.00136 -0.00136 1.89085 A28 1.92955 0.00002 0.00000 0.00421 0.00421 1.93376 A29 1.93935 -0.00006 0.00000 -0.00587 -0.00587 1.93348 A30 1.93779 0.00002 0.00000 -0.00149 -0.00150 1.93629 A31 1.89120 0.00003 0.00000 0.00179 0.00180 1.89299 A32 1.88166 -0.00002 0.00000 -0.00122 -0.00122 1.88044 A33 1.88230 0.00002 0.00000 0.00276 0.00275 1.88505 A34 1.79990 0.00072 0.00000 0.02267 0.02263 1.82254 A35 1.83261 -0.00024 0.00000 -0.01472 -0.01479 1.81782 A36 2.15133 0.00031 0.00000 0.00443 0.00445 2.15578 A37 1.29586 -0.00418 0.00000 -0.00544 -0.00544 1.29041 D1 -1.62902 -0.00007 0.00000 0.03382 0.03382 -1.59520 D2 0.97894 0.00018 0.00000 0.04632 0.04631 1.02524 D3 0.46151 0.00007 0.00000 0.04106 0.04107 0.50258 D4 3.06946 0.00032 0.00000 0.05356 0.05356 3.12302 D5 2.60259 -0.00005 0.00000 0.03156 0.03157 2.63416 D6 -1.07264 0.00021 0.00000 0.04406 0.04406 -1.02858 D7 -3.11897 -0.00008 0.00000 0.11020 0.11019 -3.00878 D8 -1.02992 -0.00008 0.00000 0.11102 0.11101 -0.91891 D9 1.06952 -0.00007 0.00000 0.11119 0.11118 1.18070 D10 1.02226 0.00021 0.00000 0.10281 0.10282 1.12508 D11 3.11131 0.00021 0.00000 0.10363 0.10364 -3.06824 D12 -1.07244 0.00022 0.00000 0.10381 0.10381 -0.96862 D13 -1.05876 -0.00004 0.00000 0.09856 0.09856 -0.96019 D14 1.03029 -0.00005 0.00000 0.09938 0.09938 1.12968 D15 3.12973 -0.00004 0.00000 0.09956 0.09956 -3.05389 D16 3.10312 -0.00013 0.00000 0.13002 0.13000 -3.05006 D17 -1.10696 -0.00011 0.00000 0.12477 0.12476 -0.98220 D18 1.01855 -0.00015 0.00000 0.12500 0.12499 1.14354 D19 -1.11025 0.00000 0.00000 0.13856 0.13857 -0.97168 D20 0.96286 0.00002 0.00000 0.13332 0.13332 1.09618 D21 3.08837 -0.00001 0.00000 0.13355 0.13355 -3.06126 D22 0.96228 0.00009 0.00000 0.14728 0.14729 1.10957 D23 3.03538 0.00011 0.00000 0.14204 0.14204 -3.10576 D24 -1.12229 0.00007 0.00000 0.14226 0.14227 -0.98002 D25 3.02658 0.00023 0.00000 0.17598 0.17595 -3.08065 D26 -1.15597 0.00023 0.00000 0.17716 0.17713 -0.97884 D27 0.93895 0.00023 0.00000 0.17572 0.17570 1.11465 D28 0.99734 0.00004 0.00000 0.17551 0.17552 1.17287 D29 3.09798 0.00005 0.00000 0.17669 0.17670 -3.00851 D30 -1.09029 0.00004 0.00000 0.17526 0.17527 -0.91502 D31 -1.07560 -0.00023 0.00000 0.16946 0.16948 -0.90612 D32 1.02503 -0.00023 0.00000 0.17064 0.17066 1.19569 D33 3.11995 -0.00024 0.00000 0.16921 0.16923 -2.99400 D34 -0.17149 -0.00040 0.00000 -0.03203 -0.03188 -0.20338 D35 2.59687 0.00064 0.00000 -0.00688 -0.00683 2.59004 D36 -1.93366 0.00093 0.00000 0.00117 0.00100 -1.93267 D37 -2.76665 -0.00070 0.00000 -0.04121 -0.04108 -2.80773 D38 0.00171 0.00034 0.00000 -0.01606 -0.01603 -0.01431 D39 1.75436 0.00063 0.00000 -0.00801 -0.00820 1.74616 D40 -0.03602 -0.00031 0.00000 0.04196 0.04210 0.00609 D41 -2.18004 0.00028 0.00000 0.06763 0.06751 -2.11254 D42 2.09289 0.00019 0.00000 0.05765 0.05763 2.15052 D43 2.02600 -0.00076 0.00000 -0.02225 -0.02219 2.00381 D44 -1.98465 -0.00013 0.00000 -0.01251 -0.01257 -1.99722 D45 2.06101 0.00049 0.00000 0.00260 0.00268 2.06369 Item Value Threshold Converged? Maximum Force 0.004176 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.344373 0.001800 NO RMS Displacement 0.090163 0.001200 NO Predicted change in Energy=-3.424629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044554 0.010991 0.041415 2 6 0 0.127109 0.108416 1.568826 3 6 0 1.254493 -0.214173 2.324310 4 1 0 2.084740 -0.735246 1.866957 5 1 0 1.475817 0.299901 3.249892 6 1 0 -0.510602 0.887465 1.972181 7 6 0 0.461583 1.387050 -0.520758 8 1 0 0.295696 1.427684 -1.600560 9 1 0 -0.117056 2.194129 -0.063910 10 1 0 1.520467 1.584871 -0.333787 11 6 0 0.957489 -1.066915 -0.555043 12 1 0 0.917237 -1.016625 -1.645687 13 1 0 2.003123 -0.925882 -0.269242 14 1 0 0.650403 -2.067639 -0.249807 15 6 0 -1.413636 -0.274437 -0.355459 16 1 0 -1.501859 -0.412117 -1.436300 17 1 0 -1.780097 -1.175830 0.138791 18 1 0 -2.065995 0.556169 -0.070912 19 5 0 -0.186523 -1.352577 2.490092 20 1 0 0.783634 -1.671411 3.180099 21 1 0 -0.295835 -2.240949 1.702983 22 1 0 -1.029100 -1.069689 3.284767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532740 0.000000 3 C 2.593504 1.394924 0.000000 4 H 2.837576 2.152433 1.081665 0.000000 5 H 3.525097 2.163715 1.081647 1.831619 0.000000 6 H 2.191863 1.084568 2.110251 3.062689 2.433852 7 C 1.543855 2.472476 3.359618 3.583290 4.053192 8 H 2.183157 3.437135 4.361145 4.461236 5.117760 9 H 2.191644 2.660007 3.658504 4.142148 4.136016 10 H 2.190022 2.782319 3.220679 3.247248 3.807347 11 C 1.533328 2.565493 3.017623 2.691985 4.076074 12 H 2.159602 3.496157 4.064301 3.712264 5.100191 13 H 2.193224 2.822710 2.791682 2.146241 3.763629 14 H 2.184620 2.883830 3.228984 2.883277 4.305165 15 C 1.537952 2.494663 3.782024 4.170146 4.655895 16 H 2.180379 3.457640 4.666781 4.886677 5.597671 17 H 2.178847 2.707715 3.861348 4.256482 4.738956 18 H 2.182717 2.774694 4.166072 4.759380 4.861877 19 B 2.812248 1.755448 1.843902 2.434755 2.464012 20 H 3.637040 2.488978 1.754317 2.072106 2.090469 21 H 2.819204 2.390899 2.626287 2.821554 3.462311 22 H 3.583285 2.381009 2.620912 3.437737 2.855101 6 7 8 9 10 6 H 0.000000 7 C 2.722035 0.000000 8 H 3.702220 1.093225 0.000000 9 H 2.451105 1.093120 1.766096 0.000000 10 H 3.151048 1.093310 1.769036 1.767912 0.000000 11 C 3.515928 2.503806 2.784619 3.468468 2.719902 12 H 4.330502 2.692719 2.522498 3.725684 2.975357 13 H 3.825051 2.790925 3.197967 3.777802 2.557538 14 H 3.875280 3.470438 3.763992 4.334307 3.755648 15 C 2.753796 2.510839 2.714648 2.803558 3.473681 16 H 3.780112 2.816082 2.577412 3.254789 3.786548 17 H 3.038112 3.468211 3.756667 3.763431 4.328801 18 H 2.589061 2.698402 2.945666 2.545844 3.740326 19 B 2.321862 4.121992 4.969490 4.371141 4.417772 20 H 3.111584 4.811886 5.718145 5.126133 4.847029 21 H 3.147310 4.322162 4.972140 4.777425 4.699392 22 H 2.412918 4.768618 5.644322 4.764238 5.161483 11 12 13 14 15 11 C 0.000000 12 H 1.092545 0.000000 13 H 1.093126 1.755558 0.000000 14 H 1.090376 1.767573 1.770266 0.000000 15 C 2.508006 2.765592 3.479376 2.736237 0.000000 16 H 2.693282 2.502258 3.729729 2.963233 1.093141 17 H 2.826242 3.238103 3.813360 2.617949 1.091368 18 H 3.465580 3.721998 4.335151 3.780898 1.093822 19 B 3.265458 4.293695 3.548316 2.952762 3.281060 20 H 3.787734 4.871838 3.733755 3.455286 4.390866 21 H 2.836875 3.766179 3.302163 2.176876 3.058404 22 H 4.323272 5.300982 4.673974 4.038545 3.745869 16 17 18 19 20 16 H 0.000000 17 H 1.772452 0.000000 18 H 1.766384 1.767918 0.000000 19 B 4.246308 2.845933 3.706005 0.000000 20 H 5.302871 4.008475 4.863289 1.232464 0.000000 21 H 3.828083 2.405038 3.755535 1.191929 1.916115 22 H 4.790029 3.236113 3.870290 1.192254 1.912859 21 22 21 H 0.000000 22 H 2.100373 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672528 -0.012915 -0.001828 2 6 0 -0.725806 0.157321 -0.605959 3 6 0 -1.739286 0.939405 -0.051868 4 1 0 -1.639518 1.326569 0.953194 5 1 0 -2.468857 1.437364 -0.676146 6 1 0 -0.726344 0.071648 -1.687138 7 6 0 1.568178 1.079506 -0.624657 8 1 0 2.612477 0.930479 -0.337651 9 1 0 1.516398 1.060165 -1.716378 10 1 0 1.264829 2.075543 -0.291165 11 6 0 0.703184 0.129862 1.524530 12 1 0 1.737555 0.090323 1.874056 13 1 0 0.292075 1.086465 1.857433 14 1 0 0.148514 -0.670980 2.014338 15 6 0 1.215146 -1.396113 -0.398849 16 1 0 2.187577 -1.579482 0.065596 17 1 0 0.528898 -2.185354 -0.087004 18 1 0 1.344300 -1.469071 -1.482566 19 5 0 -2.001069 -0.885044 0.001312 20 1 0 -2.923692 -0.233657 0.494699 21 1 0 -1.543270 -1.493130 0.918561 22 1 0 -2.489259 -1.404053 -0.954601 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4997370 1.9860690 1.8341276 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.0851569006 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.00D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999743 -0.022382 0.003339 -0.000927 Ang= -2.60 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.554444300 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0052 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 -0.001154026 0.000442401 -0.000401183 2 6 0.000054852 0.000938588 -0.002512904 3 6 -0.000095230 -0.002071546 -0.000550018 4 1 0.000999753 0.001201682 0.000843194 5 1 -0.000875547 -0.001294940 0.000771889 6 1 0.000115737 -0.000149461 0.000536278 7 6 0.000252595 0.000158309 -0.000419059 8 1 0.000229325 -0.000037925 -0.000077212 9 1 -0.000184822 -0.000002008 -0.000208029 10 1 -0.000090916 0.000119689 0.000245274 11 6 0.000625174 -0.000093280 -0.000597429 12 1 -0.000461003 -0.000523622 -0.000001620 13 1 -0.000070505 0.000103801 -0.000484863 14 1 0.000430436 -0.000136406 -0.000133556 15 6 -0.000792571 0.000254678 -0.000824195 16 1 -0.000104134 0.000569199 -0.000077508 17 1 0.000048164 0.000155007 -0.001161295 18 1 -0.000181127 -0.000347962 0.000396032 19 5 0.000819946 0.001046072 0.003375942 20 1 0.000883813 -0.000988565 0.000649382 21 1 0.000115696 0.000675982 0.000906298 22 1 -0.000565609 -0.000019693 -0.000275419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375942 RMS 0.000803758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006829807 RMS 0.001344381 Search for a saddle point. Step number 13 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14643 0.00122 0.00317 0.00387 0.00711 Eigenvalues --- 0.00774 0.01758 0.02619 0.02953 0.04440 Eigenvalues --- 0.04501 0.04516 0.04571 0.04619 0.04628 Eigenvalues --- 0.04643 0.04706 0.04838 0.05481 0.06329 Eigenvalues --- 0.06612 0.07586 0.08040 0.10606 0.11597 Eigenvalues --- 0.11792 0.11880 0.12335 0.12451 0.13035 Eigenvalues --- 0.13689 0.13943 0.14403 0.14544 0.15183 Eigenvalues --- 0.17153 0.17631 0.18070 0.21605 0.23761 Eigenvalues --- 0.24297 0.25743 0.26234 0.26879 0.28407 Eigenvalues --- 0.31045 0.32765 0.32878 0.32884 0.33080 Eigenvalues --- 0.33206 0.33430 0.33888 0.34098 0.34349 Eigenvalues --- 0.34637 0.35226 0.35961 0.38979 0.65518 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D35 A15 1 0.74470 0.27899 -0.20935 0.18031 -0.17369 D44 A12 R5 A34 D37 1 0.17255 0.16111 -0.15883 0.14850 -0.13386 RFO step: Lambda0=3.661183436D-05 Lambda=-1.41440692D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04886888 RMS(Int)= 0.00155084 Iteration 2 RMS(Cart)= 0.00166135 RMS(Int)= 0.00004794 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00004792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89646 0.00377 0.00000 0.00454 0.00454 2.90100 R2 2.91746 0.00043 0.00000 0.00203 0.00203 2.91949 R3 2.89757 0.00124 0.00000 0.00347 0.00347 2.90104 R4 2.90631 0.00129 0.00000 0.00205 0.00205 2.90835 R5 2.63602 0.00447 0.00000 0.00918 0.00918 2.64520 R6 2.04954 0.00002 0.00000 0.00035 0.00035 2.04989 R7 2.04405 -0.00017 0.00000 -0.00018 -0.00018 2.04387 R8 2.04402 -0.00013 0.00000 -0.00030 -0.00030 2.04372 R9 3.31518 0.00134 0.00000 -0.02805 -0.02805 3.28712 R10 2.06590 0.00004 0.00000 0.00003 0.00003 2.06593 R11 2.06570 0.00001 0.00000 0.00009 0.00009 2.06579 R12 2.06606 -0.00002 0.00000 -0.00030 -0.00030 2.06576 R13 2.06461 -0.00001 0.00000 -0.00008 -0.00008 2.06453 R14 2.06571 -0.00018 0.00000 -0.00032 -0.00032 2.06538 R15 2.06051 -0.00003 0.00000 0.00138 0.00138 2.06189 R16 2.06574 0.00001 0.00000 -0.00000 -0.00000 2.06574 R17 2.06239 -0.00067 0.00000 -0.00149 -0.00149 2.06090 R18 2.06702 -0.00005 0.00000 -0.00036 -0.00036 2.06667 R19 2.32902 -0.00209 0.00000 0.00565 0.00565 2.33467 R20 2.25242 -0.00111 0.00000 -0.00176 -0.00176 2.25066 R21 2.25303 0.00021 0.00000 -0.00039 -0.00039 2.25264 A1 1.86676 -0.00062 0.00000 -0.00349 -0.00347 1.86329 A2 1.98259 0.00050 0.00000 -0.00266 -0.00270 1.97990 A3 1.89655 0.00088 0.00000 0.01198 0.01198 1.90853 A4 1.90086 0.00000 0.00000 -0.00122 -0.00123 1.89963 A5 1.90452 -0.00046 0.00000 -0.00626 -0.00625 1.89827 A6 1.91099 -0.00034 0.00000 0.00125 0.00123 1.91222 A7 2.17553 0.00317 0.00000 0.01172 0.01172 2.18726 A8 1.96557 -0.00141 0.00000 -0.00133 -0.00133 1.96424 A9 2.02629 -0.00177 0.00000 -0.01384 -0.01384 2.01245 A10 2.09758 -0.00051 0.00000 0.01912 0.01899 2.11657 A11 2.11638 0.00035 0.00000 -0.01612 -0.01607 2.10031 A12 1.81252 0.00683 0.00000 0.01736 0.01724 1.82976 A13 2.01940 -0.00035 0.00000 -0.00706 -0.00706 2.01235 A14 1.58292 -0.00037 0.00000 0.00478 0.00448 1.58740 A15 1.60307 -0.00535 0.00000 -0.01128 -0.01120 1.59187 A16 1.93030 0.00006 0.00000 -0.00031 -0.00031 1.92999 A17 1.94218 0.00002 0.00000 -0.00052 -0.00052 1.94167 A18 1.93972 -0.00001 0.00000 0.00034 0.00034 1.94007 A19 1.88077 -0.00005 0.00000 -0.00017 -0.00017 1.88060 A20 1.88510 -0.00001 0.00000 0.00042 0.00042 1.88551 A21 1.88348 -0.00001 0.00000 0.00026 0.00026 1.88374 A22 1.91137 -0.00004 0.00000 0.00200 0.00200 1.91336 A23 1.95749 0.00015 0.00000 -0.00190 -0.00190 1.95559 A24 1.94831 0.00056 0.00000 0.00138 0.00138 1.94969 A25 1.86534 -0.00005 0.00000 0.00315 0.00315 1.86849 A26 1.88738 -0.00043 0.00000 -0.00525 -0.00525 1.88213 A27 1.89085 -0.00025 0.00000 0.00052 0.00053 1.89138 A28 1.93376 -0.00020 0.00000 -0.00438 -0.00438 1.92938 A29 1.93348 0.00071 0.00000 0.00629 0.00629 1.93977 A30 1.93629 0.00015 0.00000 0.00114 0.00113 1.93743 A31 1.89299 -0.00033 0.00000 -0.00202 -0.00201 1.89098 A32 1.88044 -0.00009 0.00000 -0.00006 -0.00006 1.88038 A33 1.88505 -0.00027 0.00000 -0.00113 -0.00115 1.88391 A34 1.82254 -0.00067 0.00000 -0.01991 -0.01992 1.80262 A35 1.81782 0.00081 0.00000 0.02158 0.02154 1.83936 A36 2.15578 -0.00040 0.00000 -0.00754 -0.00749 2.14829 A37 1.29041 -0.00053 0.00000 -0.00671 -0.00671 1.28370 D1 -1.59520 0.00029 0.00000 -0.00794 -0.00794 -1.60314 D2 1.02524 -0.00041 0.00000 -0.01971 -0.01972 1.00552 D3 0.50258 0.00017 0.00000 -0.01346 -0.01345 0.48913 D4 3.12302 -0.00053 0.00000 -0.02523 -0.02523 3.09779 D5 2.63416 0.00071 0.00000 -0.00493 -0.00492 2.62924 D6 -1.02858 0.00000 0.00000 -0.01670 -0.01670 -1.04529 D7 -3.00878 -0.00024 0.00000 -0.05008 -0.05009 -3.05887 D8 -0.91891 -0.00025 0.00000 -0.05084 -0.05084 -0.96976 D9 1.18070 -0.00026 0.00000 -0.05063 -0.05063 1.13007 D10 1.12508 -0.00047 0.00000 -0.04402 -0.04402 1.08106 D11 -3.06824 -0.00047 0.00000 -0.04478 -0.04477 -3.11301 D12 -0.96862 -0.00049 0.00000 -0.04457 -0.04456 -1.01318 D13 -0.96019 0.00022 0.00000 -0.04112 -0.04112 -1.00131 D14 1.12968 0.00021 0.00000 -0.04188 -0.04188 1.08780 D15 -3.05389 0.00020 0.00000 -0.04167 -0.04166 -3.09556 D16 -3.05006 0.00022 0.00000 -0.07612 -0.07613 -3.12619 D17 -0.98220 0.00023 0.00000 -0.07207 -0.07208 -1.05428 D18 1.14354 0.00042 0.00000 -0.07176 -0.07177 1.07177 D19 -0.97168 -0.00025 0.00000 -0.08306 -0.08306 -1.05473 D20 1.09618 -0.00024 0.00000 -0.07901 -0.07900 1.01718 D21 -3.06126 -0.00004 0.00000 -0.07869 -0.07869 -3.13995 D22 1.10957 -0.00101 0.00000 -0.09065 -0.09065 1.01892 D23 -3.10576 -0.00099 0.00000 -0.08660 -0.08659 3.09083 D24 -0.98002 -0.00080 0.00000 -0.08629 -0.08628 -1.06630 D25 -3.08065 -0.00093 0.00000 -0.07941 -0.07943 3.12311 D26 -0.97884 -0.00101 0.00000 -0.08068 -0.08071 -1.05955 D27 1.11465 -0.00079 0.00000 -0.07720 -0.07722 1.03743 D28 1.17287 -0.00043 0.00000 -0.07845 -0.07844 1.09442 D29 -3.00851 -0.00051 0.00000 -0.07973 -0.07973 -3.08824 D30 -0.91502 -0.00028 0.00000 -0.07625 -0.07624 -0.99126 D31 -0.90612 0.00005 0.00000 -0.07397 -0.07395 -0.98007 D32 1.19569 -0.00003 0.00000 -0.07524 -0.07523 1.12045 D33 -2.99400 0.00019 0.00000 -0.07176 -0.07175 -3.06575 D34 -0.20338 0.00060 0.00000 0.03024 0.03036 -0.17302 D35 2.59004 -0.00118 0.00000 0.01522 0.01525 2.60530 D36 -1.93267 -0.00307 0.00000 0.00701 0.00687 -1.92579 D37 -2.80773 0.00117 0.00000 0.03875 0.03886 -2.76887 D38 -0.01431 -0.00062 0.00000 0.02373 0.02376 0.00944 D39 1.74616 -0.00251 0.00000 0.01552 0.01538 1.76154 D40 0.00609 -0.00224 0.00000 -0.05350 -0.05343 -0.04734 D41 -2.11254 -0.00272 0.00000 -0.07772 -0.07777 -2.19031 D42 2.15052 -0.00220 0.00000 -0.07053 -0.07055 2.07997 D43 2.00381 0.00017 0.00000 0.02077 0.02085 2.02467 D44 -1.99722 -0.00022 0.00000 0.01290 0.01282 -1.98440 D45 2.06369 0.00025 0.00000 0.00682 0.00688 2.07057 Item Value Threshold Converged? Maximum Force 0.006830 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.191672 0.001800 NO RMS Displacement 0.048972 0.001200 NO Predicted change in Energy=-7.976111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042634 0.005612 0.031884 2 6 0 0.131463 0.095386 1.561823 3 6 0 1.254398 -0.237853 2.328214 4 1 0 2.105321 -0.740158 1.888421 5 1 0 1.450843 0.273748 3.260573 6 1 0 -0.489541 0.886246 1.968748 7 6 0 0.459739 1.386861 -0.520364 8 1 0 0.338392 1.419135 -1.606370 9 1 0 -0.151911 2.185661 -0.092786 10 1 0 1.506036 1.604248 -0.290177 11 6 0 0.960354 -1.067150 -0.571192 12 1 0 0.859801 -1.066766 -1.659057 13 1 0 2.013410 -0.879688 -0.346515 14 1 0 0.704602 -2.065281 -0.212247 15 6 0 -1.414281 -0.272376 -0.378907 16 1 0 -1.503264 -0.321575 -1.467309 17 1 0 -1.766974 -1.216672 0.037362 18 1 0 -2.079321 0.520740 -0.025747 19 5 0 -0.191844 -1.334375 2.530822 20 1 0 0.800643 -1.687081 3.176510 21 1 0 -0.348689 -2.228556 1.759900 22 1 0 -1.006171 -1.026918 3.345263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535142 0.000000 3 C 2.607831 1.399782 0.000000 4 H 2.873601 2.168160 1.081572 0.000000 5 H 3.532617 2.158316 1.081489 1.827333 0.000000 6 H 2.193209 1.084755 2.105740 3.063487 2.410199 7 C 1.544928 2.472079 3.374252 3.610318 4.064085 8 H 2.183895 3.439851 4.366421 4.471930 5.122167 9 H 2.192260 2.680910 3.703021 4.192934 4.179623 10 H 2.191098 2.756088 3.211329 3.256021 3.792243 11 C 1.535163 2.566768 3.029975 2.732685 4.089133 12 H 2.162646 3.500734 4.091594 3.773937 5.133135 13 H 2.193376 2.852060 2.853459 2.241173 3.828574 14 H 2.187784 2.853821 3.177375 2.851451 4.253047 15 C 1.539035 2.508187 3.801519 4.212742 4.664011 16 H 2.178172 3.467250 4.692303 4.945506 5.606605 17 H 2.183733 2.765780 3.915965 4.318351 4.792159 18 H 2.184347 2.754790 4.150938 4.771282 4.829385 19 B 2.845213 1.757186 1.826206 2.458199 2.411849 20 H 3.650816 2.496439 1.739471 2.063498 2.067529 21 H 2.851434 2.381278 2.618352 2.872980 3.428098 22 H 3.625547 2.394668 2.601381 3.447608 2.781334 6 7 8 9 10 6 H 0.000000 7 C 2.710613 0.000000 8 H 3.708222 1.093242 0.000000 9 H 2.460161 1.093170 1.766040 0.000000 10 H 3.098483 1.093152 1.769188 1.767991 0.000000 11 C 3.516993 2.505068 2.764063 3.470847 2.741005 12 H 4.335429 2.734403 2.540541 3.749006 3.070142 13 H 3.839756 2.753427 3.110869 3.761563 2.535851 14 H 3.859304 3.474504 3.770789 4.338017 3.756836 15 C 2.776514 2.506995 2.727588 2.778018 3.472440 16 H 3.780602 2.769267 2.537934 3.162546 3.761692 17 H 3.127994 3.470979 3.752586 3.768452 4.333298 18 H 2.576626 2.727936 3.025031 2.547815 3.754823 19 B 2.309915 4.139978 4.997933 4.390395 4.413201 20 H 3.121743 4.819980 5.721731 5.156916 4.832013 21 H 3.124971 4.350218 5.010938 4.791291 4.725802 22 H 2.412861 4.787305 5.684162 4.782322 5.143019 11 12 13 14 15 11 C 0.000000 12 H 1.092503 0.000000 13 H 1.092954 1.757435 0.000000 14 H 1.091108 1.764760 1.771056 0.000000 15 C 2.511479 2.727872 3.481227 2.780638 0.000000 16 H 2.725495 2.485187 3.732917 3.080643 1.093141 17 H 2.798395 3.130536 3.814738 2.625096 1.090582 18 H 3.472539 3.718375 4.337573 3.804276 1.093633 19 B 3.319858 4.328124 3.653622 2.976956 3.329973 20 H 3.801985 4.875551 3.812400 3.411148 4.421343 21 H 2.914866 3.807817 3.440340 2.241750 3.088142 22 H 4.382631 5.341035 4.771663 4.081766 3.821692 16 17 18 19 20 16 H 0.000000 17 H 1.770530 0.000000 18 H 1.766192 1.766393 0.000000 19 B 4.327891 2.951649 3.679683 0.000000 20 H 5.360751 4.082670 4.839744 1.235453 0.000000 21 H 3.922307 2.450016 3.707054 1.191000 1.902878 22 H 4.889321 3.399564 3.861425 1.192045 1.931028 21 22 21 H 0.000000 22 H 2.095135 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679121 -0.015014 -0.001060 2 6 0 -0.729015 0.138171 -0.592964 3 6 0 -1.753561 0.923236 -0.051329 4 1 0 -1.662736 1.364354 0.932014 5 1 0 -2.490301 1.381295 -0.697095 6 1 0 -0.738249 0.045005 -1.673671 7 6 0 1.561376 1.065590 -0.664932 8 1 0 2.602551 0.959002 -0.349067 9 1 0 1.533812 0.984978 -1.754777 10 1 0 1.226464 2.070066 -0.393191 11 6 0 0.725330 0.173996 1.521722 12 1 0 1.754142 0.067865 1.873640 13 1 0 0.384645 1.168056 1.822268 14 1 0 0.116705 -0.569110 2.039298 15 6 0 1.237275 -1.402246 -0.365313 16 1 0 2.248472 -1.525154 0.031336 17 1 0 0.610502 -2.197278 0.040208 18 1 0 1.286750 -1.532452 -1.450040 19 5 0 -2.031107 -0.880978 0.001675 20 1 0 -2.925988 -0.218872 0.537538 21 1 0 -1.574963 -1.507169 0.906273 22 1 0 -2.539422 -1.388095 -0.949861 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5119967 1.9573750 1.8136781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.3366137789 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.98D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999920 0.012323 -0.002690 -0.001374 Ang= 1.45 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) = -262.555200743 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0053 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 0.000088344 -0.000252344 0.000187601 2 6 0.001253224 0.000902051 -0.000139507 3 6 -0.000650564 0.001490312 -0.000160221 4 1 -0.000147148 -0.000287978 -0.000134015 5 1 0.000471552 0.000200420 -0.000123751 6 1 -0.000268746 -0.000340426 0.000078533 7 6 0.000207416 -0.000098940 -0.000093858 8 1 0.000120563 -0.000057894 -0.000010271 9 1 -0.000082161 -0.000018769 -0.000108066 10 1 -0.000054242 0.000062678 0.000130914 11 6 -0.000266784 -0.000208606 0.000191092 12 1 -0.000097942 -0.000110117 0.000003669 13 1 0.000033566 0.000110799 -0.000059668 14 1 0.000101958 0.000031249 0.000174545 15 6 0.000096659 0.000221026 -0.000014169 16 1 -0.000064548 0.000334320 -0.000018729 17 1 0.000132853 -0.000269154 -0.000202536 18 1 -0.000035392 -0.000193903 0.000307992 19 5 -0.000622529 -0.001134630 0.000395246 20 1 -0.000276166 -0.000386492 -0.000345607 21 1 -0.000046926 -0.000076423 -0.000095662 22 1 0.000107015 0.000082821 0.000036468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490312 RMS 0.000364769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002986235 RMS 0.000396241 Search for a saddle point. Step number 14 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14261 0.00042 0.00329 0.00406 0.00677 Eigenvalues --- 0.00704 0.01761 0.02552 0.02986 0.04435 Eigenvalues --- 0.04502 0.04512 0.04560 0.04620 0.04628 Eigenvalues --- 0.04645 0.04705 0.04842 0.05502 0.06499 Eigenvalues --- 0.06593 0.07592 0.08038 0.10647 0.11604 Eigenvalues --- 0.11792 0.11880 0.12334 0.12451 0.13041 Eigenvalues --- 0.13729 0.13943 0.14417 0.14545 0.15187 Eigenvalues --- 0.17197 0.17631 0.18073 0.21625 0.23762 Eigenvalues --- 0.24297 0.25779 0.26237 0.26878 0.28453 Eigenvalues --- 0.31065 0.32765 0.32878 0.32884 0.33080 Eigenvalues --- 0.33206 0.33430 0.33888 0.34098 0.34348 Eigenvalues --- 0.34638 0.35227 0.35966 0.39081 0.65363 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D35 D44 1 0.74250 0.27570 -0.20967 0.18392 0.17935 A15 R5 A12 A34 D3 1 -0.17051 -0.15868 0.15450 0.14805 -0.14029 RFO step: Lambda0=2.328975013D-05 Lambda=-6.64160870D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09250829 RMS(Int)= 0.00595778 Iteration 2 RMS(Cart)= 0.00636176 RMS(Int)= 0.00013804 Iteration 3 RMS(Cart)= 0.00002886 RMS(Int)= 0.00013665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90100 -0.00047 0.00000 -0.00287 -0.00287 2.89813 R2 2.91949 -0.00002 0.00000 -0.00165 -0.00165 2.91784 R3 2.90104 -0.00014 0.00000 -0.00068 -0.00068 2.90036 R4 2.90835 -0.00016 0.00000 -0.00219 -0.00219 2.90616 R5 2.64520 -0.00114 0.00000 -0.00079 -0.00079 2.64441 R6 2.04989 -0.00007 0.00000 -0.00029 -0.00029 2.04960 R7 2.04387 0.00007 0.00000 0.00144 0.00144 2.04532 R8 2.04372 0.00007 0.00000 0.00114 0.00114 2.04485 R9 3.28712 0.00148 0.00000 -0.04966 -0.04966 3.23747 R10 2.06593 -0.00001 0.00000 -0.00000 -0.00000 2.06592 R11 2.06579 -0.00001 0.00000 0.00032 0.00032 2.06611 R12 2.06576 -0.00001 0.00000 -0.00007 -0.00007 2.06569 R13 2.06453 0.00001 0.00000 -0.00017 -0.00017 2.06436 R14 2.06538 0.00004 0.00000 0.00117 0.00117 2.06655 R15 2.06189 0.00000 0.00000 0.00082 0.00082 2.06272 R16 2.06574 0.00001 0.00000 0.00025 0.00025 2.06599 R17 2.06090 0.00011 0.00000 0.00118 0.00118 2.06208 R18 2.06667 -0.00002 0.00000 -0.00037 -0.00037 2.06630 R19 2.33467 -0.00004 0.00000 0.01199 0.01199 2.34666 R20 2.25066 0.00013 0.00000 0.00260 0.00260 2.25326 R21 2.25264 -0.00003 0.00000 -0.00298 -0.00298 2.24966 A1 1.86329 0.00004 0.00000 0.00567 0.00567 1.86896 A2 1.97990 -0.00013 0.00000 -0.01166 -0.01166 1.96824 A3 1.90853 0.00001 0.00000 0.00311 0.00308 1.91161 A4 1.89963 0.00006 0.00000 0.00318 0.00319 1.90282 A5 1.89827 0.00002 0.00000 0.00044 0.00043 1.89870 A6 1.91222 0.00000 0.00000 -0.00023 -0.00024 1.91198 A7 2.18726 -0.00075 0.00000 -0.02322 -0.02323 2.16402 A8 1.96424 0.00040 0.00000 0.00995 0.00993 1.97417 A9 2.01245 0.00039 0.00000 0.00856 0.00855 2.02100 A10 2.11657 -0.00040 0.00000 -0.01705 -0.01740 2.09917 A11 2.10031 0.00036 0.00000 0.01450 0.01416 2.11447 A12 1.82976 0.00047 0.00000 -0.00779 -0.00827 1.82149 A13 2.01235 -0.00003 0.00000 -0.00380 -0.00341 2.00894 A14 1.58740 -0.00052 0.00000 -0.04058 -0.04103 1.54637 A15 1.59187 0.00024 0.00000 0.06768 0.06729 1.65916 A16 1.92999 -0.00002 0.00000 0.00108 0.00108 1.93107 A17 1.94167 0.00001 0.00000 -0.00110 -0.00110 1.94057 A18 1.94007 0.00000 0.00000 0.00039 0.00039 1.94045 A19 1.88060 0.00001 0.00000 -0.00023 -0.00023 1.88037 A20 1.88551 0.00001 0.00000 -0.00021 -0.00021 1.88531 A21 1.88374 -0.00001 0.00000 0.00005 0.00005 1.88379 A22 1.91336 0.00006 0.00000 0.00459 0.00460 1.91796 A23 1.95559 -0.00008 0.00000 -0.00467 -0.00467 1.95092 A24 1.94969 -0.00004 0.00000 -0.00225 -0.00225 1.94744 A25 1.86849 0.00003 0.00000 0.00231 0.00232 1.87081 A26 1.88213 0.00002 0.00000 -0.00159 -0.00159 1.88053 A27 1.89138 0.00003 0.00000 0.00185 0.00184 1.89322 A28 1.92938 0.00003 0.00000 0.00098 0.00098 1.93036 A29 1.93977 -0.00010 0.00000 -0.00170 -0.00170 1.93807 A30 1.93743 0.00001 0.00000 -0.00002 -0.00003 1.93740 A31 1.89098 0.00004 0.00000 0.00129 0.00129 1.89227 A32 1.88038 0.00001 0.00000 0.00187 0.00187 1.88225 A33 1.88391 0.00003 0.00000 -0.00235 -0.00235 1.88155 A34 1.80262 0.00013 0.00000 -0.04102 -0.04094 1.76167 A35 1.83936 -0.00013 0.00000 0.02812 0.02819 1.86755 A36 2.14829 0.00009 0.00000 0.01071 0.01087 2.15916 A37 1.28370 0.00299 0.00000 0.02178 0.02178 1.30548 D1 -1.60314 -0.00008 0.00000 -0.04169 -0.04168 -1.64481 D2 1.00552 0.00017 0.00000 -0.04746 -0.04745 0.95807 D3 0.48913 -0.00006 0.00000 -0.04088 -0.04088 0.44824 D4 3.09779 0.00019 0.00000 -0.04665 -0.04666 3.05113 D5 2.62924 -0.00013 0.00000 -0.04697 -0.04698 2.58226 D6 -1.04529 0.00012 0.00000 -0.05275 -0.05275 -1.09804 D7 -3.05887 -0.00013 0.00000 -0.09542 -0.09542 3.12890 D8 -0.96976 -0.00014 0.00000 -0.09572 -0.09571 -1.06547 D9 1.13007 -0.00014 0.00000 -0.09613 -0.09613 1.03394 D10 1.08106 -0.00004 0.00000 -0.08662 -0.08662 0.99444 D11 -3.11301 -0.00004 0.00000 -0.08692 -0.08692 3.08326 D12 -1.01318 -0.00005 0.00000 -0.08733 -0.08734 -1.10052 D13 -1.00131 -0.00009 0.00000 -0.08845 -0.08845 -1.08976 D14 1.08780 -0.00009 0.00000 -0.08874 -0.08874 0.99906 D15 -3.09556 -0.00010 0.00000 -0.08916 -0.08916 3.09847 D16 -3.12619 -0.00012 0.00000 -0.16245 -0.16243 2.99456 D17 -1.05428 -0.00010 0.00000 -0.15947 -0.15947 -1.21375 D18 1.07177 -0.00016 0.00000 -0.16205 -0.16204 0.90973 D19 -1.05473 -0.00011 0.00000 -0.16045 -0.16045 -1.21519 D20 1.01718 -0.00009 0.00000 -0.15748 -0.15749 0.85969 D21 -3.13995 -0.00015 0.00000 -0.16006 -0.16006 2.98317 D22 1.01892 -0.00005 0.00000 -0.15817 -0.15817 0.86075 D23 3.09083 -0.00003 0.00000 -0.15519 -0.15521 2.93562 D24 -1.06630 -0.00008 0.00000 -0.15778 -0.15778 -1.22408 D25 3.12311 -0.00014 0.00000 -0.13414 -0.13413 2.98898 D26 -1.05955 -0.00015 0.00000 -0.13298 -0.13298 -1.19253 D27 1.03743 -0.00017 0.00000 -0.13711 -0.13710 0.90033 D28 1.09442 -0.00021 0.00000 -0.14288 -0.14288 0.95154 D29 -3.08824 -0.00021 0.00000 -0.14172 -0.14172 3.05322 D30 -0.99126 -0.00024 0.00000 -0.14585 -0.14585 -1.13711 D31 -0.98007 -0.00029 0.00000 -0.14685 -0.14686 -1.12693 D32 1.12045 -0.00030 0.00000 -0.14570 -0.14571 0.97475 D33 -3.06575 -0.00032 0.00000 -0.14983 -0.14983 3.06760 D34 -0.17302 0.00010 0.00000 0.01784 0.01801 -0.15501 D35 2.60530 -0.00014 0.00000 -0.00346 -0.00359 2.60171 D36 -1.92579 0.00058 0.00000 0.07945 0.07941 -1.84639 D37 -2.76887 -0.00014 0.00000 0.02373 0.02390 -2.74497 D38 0.00944 -0.00039 0.00000 0.00243 0.00230 0.01174 D39 1.76154 0.00034 0.00000 0.08534 0.08530 1.84684 D40 -0.04734 -0.00031 0.00000 -0.10162 -0.10159 -0.14894 D41 -2.19031 0.00019 0.00000 -0.06898 -0.06961 -2.25992 D42 2.07997 0.00023 0.00000 -0.06584 -0.06523 2.01474 D43 2.02467 0.00007 0.00000 0.03724 0.03738 2.06204 D44 -1.98440 0.00017 0.00000 0.04203 0.04189 -1.94251 D45 2.07057 -0.00001 0.00000 0.00883 0.00882 2.07939 Item Value Threshold Converged? Maximum Force 0.002986 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.313152 0.001800 NO RMS Displacement 0.092038 0.001200 NO Predicted change in Energy=-5.029351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047780 0.014321 0.039989 2 6 0 0.129591 0.112364 1.568287 3 6 0 1.250059 -0.263800 2.317462 4 1 0 2.073528 -0.782969 1.844374 5 1 0 1.493963 0.232663 3.247492 6 1 0 -0.457330 0.928971 1.974536 7 6 0 0.458400 1.391176 -0.525497 8 1 0 0.432586 1.382211 -1.618396 9 1 0 -0.219754 2.177316 -0.182739 10 1 0 1.470833 1.660335 -0.213354 11 6 0 0.978372 -1.061202 -0.536962 12 1 0 0.776248 -1.195086 -1.602131 13 1 0 2.031062 -0.781145 -0.440471 14 1 0 0.830547 -2.025098 -0.046534 15 6 0 -1.402080 -0.280925 -0.379294 16 1 0 -1.512512 -0.201840 -1.464098 17 1 0 -1.701329 -1.285076 -0.074558 18 1 0 -2.095321 0.428601 0.080698 19 5 0 -0.243624 -1.306172 2.526633 20 1 0 0.793726 -1.743242 3.050976 21 1 0 -0.481541 -2.170842 1.740825 22 1 0 -0.977563 -0.997373 3.411613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533623 0.000000 3 C 2.590311 1.399362 0.000000 4 H 2.827566 2.157947 1.082335 0.000000 5 H 3.525222 2.166959 1.082090 1.826511 0.000000 6 H 2.198680 1.084602 2.110801 3.058255 2.431626 7 C 1.544057 2.475360 3.383502 3.598865 4.080439 8 H 2.183905 3.443728 4.343800 4.401303 5.111247 9 H 2.190829 2.729865 3.790832 4.258124 4.299417 10 H 2.190577 2.714662 3.186859 3.250726 3.743827 11 C 1.534804 2.555340 2.976139 2.635819 4.032618 12 H 2.165615 3.489863 4.056477 3.705560 5.106116 13 H 2.190208 2.906726 2.912697 2.285240 3.862298 14 H 2.186193 2.769067 2.977690 2.581360 4.048236 15 C 1.537876 2.508738 3.782411 4.156512 4.669519 16 H 2.177961 3.462743 4.683571 4.913591 5.605958 17 H 2.181957 2.829142 3.933885 4.264264 4.852775 18 H 2.183155 2.695025 4.083394 4.685910 4.790609 19 B 2.830551 1.752131 1.833407 2.471520 2.430403 20 H 3.565320 2.466317 1.713193 2.003973 2.105505 21 H 2.819213 2.369870 2.639651 2.909517 3.456804 22 H 3.666429 2.419743 2.587971 3.436766 2.765567 6 7 8 9 10 6 H 0.000000 7 C 2.702287 0.000000 8 H 3.729147 1.093240 0.000000 9 H 2.503725 1.093340 1.766027 0.000000 10 H 3.006588 1.093116 1.769025 1.768133 0.000000 11 C 3.511360 2.506922 2.727205 3.471164 2.784601 12 H 4.338880 2.819383 2.600160 3.792070 3.250320 13 H 3.866374 2.683183 2.936450 3.726270 2.515206 14 H 3.803929 3.469701 3.773444 4.333817 3.744358 15 C 2.810145 2.505730 2.769006 2.734864 3.471262 16 H 3.770457 2.702437 2.513252 2.995578 3.732614 17 H 3.263176 3.468443 3.748526 3.767615 4.330972 18 H 2.553431 2.795624 3.191647 2.577820 3.784322 19 B 2.312217 4.133282 4.986575 4.413158 4.387147 20 H 3.140795 4.767408 5.630446 5.182165 4.764312 21 H 3.108706 4.325237 4.974352 4.761839 4.723187 22 H 2.458991 4.823690 5.740377 4.855130 5.118441 11 12 13 14 15 11 C 0.000000 12 H 1.092412 0.000000 13 H 1.093572 1.759364 0.000000 14 H 1.091544 1.764015 1.773088 0.000000 15 C 2.510028 2.660100 3.469931 2.852629 0.000000 16 H 2.793311 2.498802 3.733674 3.289937 1.093275 17 H 2.728503 2.912037 3.783989 2.637956 1.091207 18 H 3.471110 3.703266 4.331528 3.820671 1.093436 19 B 3.307401 4.254312 3.775388 2.879564 3.292046 20 H 3.656853 4.685316 3.827118 3.110526 4.327435 21 H 2.924202 3.702632 3.605895 2.222041 2.985646 22 H 4.406926 5.315314 4.892558 4.035376 3.881300 16 17 18 19 20 16 H 0.000000 17 H 1.771969 0.000000 18 H 1.767347 1.765226 0.000000 19 B 4.330769 2.981869 3.524319 0.000000 20 H 5.299109 4.025441 4.678253 1.241798 0.000000 21 H 3.900180 2.359677 3.481007 1.192373 1.877670 22 H 4.969064 3.572113 3.791804 1.190467 1.955465 21 22 21 H 0.000000 22 H 2.101095 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674852 -0.014462 -0.003125 2 6 0 -0.724552 0.134969 -0.612502 3 6 0 -1.738278 0.925398 -0.059515 4 1 0 -1.614033 1.363932 0.922168 5 1 0 -2.479014 1.404680 -0.686027 6 1 0 -0.729409 0.049606 -1.693728 7 6 0 1.583738 1.025246 -0.693810 8 1 0 2.599025 0.977508 -0.291209 9 1 0 1.643518 0.844574 -1.770461 10 1 0 1.207658 2.040530 -0.543266 11 6 0 0.692782 0.233067 1.511481 12 1 0 1.671593 -0.029382 1.919418 13 1 0 0.513365 1.284450 1.752940 14 1 0 -0.055424 -0.372561 2.026137 15 6 0 1.217549 -1.422247 -0.300919 16 1 0 2.269136 -1.498274 -0.011724 17 1 0 0.654535 -2.182388 0.243078 18 1 0 1.145850 -1.652437 -1.367444 19 5 0 -2.018135 -0.886034 -0.017390 20 1 0 -2.829042 -0.202403 0.628474 21 1 0 -1.534044 -1.543627 0.851507 22 1 0 -2.609583 -1.345865 -0.942569 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5146498 1.9768031 1.8278991 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.9939556789 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.48D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.015920 0.002751 0.004564 Ang= 1.92 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) = -262.554859685 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0053 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 -0.000635650 0.000471920 -0.000497867 2 6 -0.001552547 0.000187201 -0.000480962 3 6 0.002082167 -0.002449694 -0.000937412 4 1 0.000431933 0.000853572 0.000386304 5 1 -0.001216787 -0.001182894 0.000553426 6 1 -0.000448803 -0.000337889 0.000375133 7 6 -0.000055359 0.000124087 -0.000121487 8 1 -0.000108518 0.000021899 -0.000031730 9 1 0.000058228 0.000040774 0.000086561 10 1 0.000049888 -0.000058571 -0.000070080 11 6 0.000593766 0.000027861 -0.000478905 12 1 0.000225529 0.000191166 -0.000038799 13 1 -0.000107712 -0.000374271 0.000142169 14 1 -0.000186299 -0.000193670 -0.000612229 15 6 -0.000469460 -0.000117438 -0.000028815 16 1 0.000006837 -0.000182428 0.000000982 17 1 -0.000139988 0.000393153 -0.000153233 18 1 -0.000059122 0.000087283 -0.000148397 19 5 0.002555784 0.001029640 -0.000146965 20 1 -0.000818422 0.001028017 0.001831768 21 1 0.000063046 0.000457897 0.000425702 22 1 -0.000268513 -0.000017615 -0.000055162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002555784 RMS 0.000722988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005494828 RMS 0.000931611 Search for a saddle point. Step number 15 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13886 0.00204 0.00231 0.00410 0.00622 Eigenvalues --- 0.00768 0.01764 0.02619 0.03051 0.04440 Eigenvalues --- 0.04502 0.04516 0.04570 0.04621 0.04628 Eigenvalues --- 0.04648 0.04713 0.04841 0.05507 0.06550 Eigenvalues --- 0.06643 0.07618 0.08050 0.10664 0.11639 Eigenvalues --- 0.11792 0.11881 0.12337 0.12452 0.13071 Eigenvalues --- 0.13753 0.13943 0.14426 0.14546 0.15191 Eigenvalues --- 0.17278 0.17632 0.18078 0.21624 0.23765 Eigenvalues --- 0.24297 0.25810 0.26235 0.26880 0.28448 Eigenvalues --- 0.31082 0.32766 0.32878 0.32884 0.33080 Eigenvalues --- 0.33207 0.33430 0.33888 0.34098 0.34351 Eigenvalues --- 0.34639 0.35229 0.35975 0.39230 0.65548 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D35 D44 1 0.74269 0.27986 -0.20731 0.18390 0.18351 A15 R5 A12 D3 A34 1 -0.16101 -0.16043 0.15410 -0.14924 0.14370 RFO step: Lambda0=1.984535701D-05 Lambda=-9.25525425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04940192 RMS(Int)= 0.00192964 Iteration 2 RMS(Cart)= 0.00225173 RMS(Int)= 0.00008372 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00008367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89813 0.00196 0.00000 0.00247 0.00247 2.90060 R2 2.91784 0.00015 0.00000 0.00142 0.00142 2.91927 R3 2.90036 0.00093 0.00000 0.00112 0.00112 2.90148 R4 2.90616 0.00068 0.00000 0.00152 0.00152 2.90768 R5 2.64441 0.00344 0.00000 0.00135 0.00135 2.64576 R6 2.04960 0.00013 0.00000 0.00006 0.00006 2.04966 R7 2.04532 -0.00025 0.00000 -0.00078 -0.00078 2.04453 R8 2.04485 -0.00034 0.00000 -0.00087 -0.00087 2.04398 R9 3.23747 -0.00168 0.00000 0.02808 0.02808 3.26554 R10 2.06592 0.00003 0.00000 -0.00004 -0.00004 2.06588 R11 2.06611 0.00002 0.00000 -0.00010 -0.00010 2.06602 R12 2.06569 0.00001 0.00000 -0.00006 -0.00006 2.06563 R13 2.06436 -0.00003 0.00000 0.00017 0.00017 2.06453 R14 2.06655 -0.00019 0.00000 -0.00069 -0.00069 2.06586 R15 2.06272 -0.00008 0.00000 -0.00070 -0.00070 2.06202 R16 2.06599 -0.00002 0.00000 -0.00010 -0.00010 2.06589 R17 2.06208 -0.00037 0.00000 -0.00060 -0.00060 2.06148 R18 2.06630 0.00003 0.00000 0.00004 0.00004 2.06633 R19 2.34666 -0.00154 0.00000 -0.00876 -0.00876 2.33790 R20 2.25326 -0.00062 0.00000 -0.00226 -0.00226 2.25100 R21 2.24966 0.00012 0.00000 0.00229 0.00229 2.25195 A1 1.86896 -0.00040 0.00000 -0.00424 -0.00424 1.86473 A2 1.96824 0.00063 0.00000 0.00812 0.00812 1.97635 A3 1.91161 0.00008 0.00000 -0.00130 -0.00131 1.91030 A4 1.90282 -0.00017 0.00000 -0.00252 -0.00251 1.90031 A5 1.89870 -0.00001 0.00000 -0.00031 -0.00031 1.89839 A6 1.91198 -0.00015 0.00000 -0.00007 -0.00008 1.91190 A7 2.16402 0.00268 0.00000 0.01469 0.01469 2.17871 A8 1.97417 -0.00124 0.00000 -0.00623 -0.00624 1.96794 A9 2.02100 -0.00131 0.00000 -0.00517 -0.00518 2.01582 A10 2.09917 0.00083 0.00000 0.01083 0.01062 2.10978 A11 2.11447 -0.00069 0.00000 -0.00814 -0.00834 2.10613 A12 1.82149 0.00084 0.00000 0.00578 0.00552 1.82702 A13 2.00894 -0.00003 0.00000 0.00175 0.00202 2.01096 A14 1.54637 0.00133 0.00000 0.03491 0.03468 1.58105 A15 1.65916 -0.00242 0.00000 -0.05112 -0.05133 1.60783 A16 1.93107 -0.00001 0.00000 -0.00099 -0.00099 1.93008 A17 1.94057 0.00003 0.00000 0.00069 0.00069 1.94126 A18 1.94045 -0.00003 0.00000 -0.00021 -0.00021 1.94024 A19 1.88037 -0.00000 0.00000 0.00028 0.00028 1.88065 A20 1.88531 0.00002 0.00000 0.00038 0.00038 1.88569 A21 1.88379 -0.00000 0.00000 -0.00012 -0.00012 1.88367 A22 1.91796 -0.00014 0.00000 -0.00286 -0.00286 1.91510 A23 1.95092 0.00029 0.00000 0.00287 0.00287 1.95378 A24 1.94744 0.00038 0.00000 0.00187 0.00187 1.94931 A25 1.87081 -0.00012 0.00000 -0.00118 -0.00117 1.86963 A26 1.88053 -0.00024 0.00000 0.00044 0.00044 1.88097 A27 1.89322 -0.00021 0.00000 -0.00132 -0.00132 1.89190 A28 1.93036 -0.00004 0.00000 -0.00060 -0.00060 1.92976 A29 1.93807 0.00034 0.00000 0.00134 0.00134 1.93941 A30 1.93740 0.00005 0.00000 0.00055 0.00054 1.93794 A31 1.89227 -0.00018 0.00000 -0.00138 -0.00138 1.89090 A32 1.88225 -0.00004 0.00000 -0.00080 -0.00080 1.88145 A33 1.88155 -0.00014 0.00000 0.00082 0.00082 1.88237 A34 1.76167 -0.00007 0.00000 0.03116 0.03121 1.79288 A35 1.86755 0.00024 0.00000 -0.02441 -0.02438 1.84317 A36 2.15916 -0.00020 0.00000 -0.00755 -0.00744 2.15173 A37 1.30548 -0.00549 0.00000 -0.01278 -0.01278 1.29270 D1 -1.64481 0.00041 0.00000 0.03253 0.03254 -1.61228 D2 0.95807 0.00013 0.00000 0.03679 0.03679 0.99486 D3 0.44824 0.00031 0.00000 0.03145 0.03144 0.47969 D4 3.05113 0.00003 0.00000 0.03571 0.03570 3.08683 D5 2.58226 0.00060 0.00000 0.03598 0.03598 2.61824 D6 -1.09804 0.00032 0.00000 0.04024 0.04023 -1.05781 D7 3.12890 0.00025 0.00000 0.03019 0.03019 -3.12410 D8 -1.06547 0.00026 0.00000 0.03034 0.03034 -1.03513 D9 1.03394 0.00026 0.00000 0.03050 0.03051 1.06445 D10 0.99444 -0.00017 0.00000 0.02441 0.02441 1.01884 D11 3.08326 -0.00017 0.00000 0.02456 0.02455 3.10781 D12 -1.10052 -0.00017 0.00000 0.02472 0.02472 -1.07580 D13 -1.08976 0.00012 0.00000 0.02615 0.02615 -1.06361 D14 0.99906 0.00012 0.00000 0.02630 0.02630 1.02535 D15 3.09847 0.00012 0.00000 0.02646 0.02646 3.12493 D16 2.99456 0.00043 0.00000 0.08702 0.08702 3.08158 D17 -1.21375 0.00038 0.00000 0.08549 0.08549 -1.12826 D18 0.90973 0.00058 0.00000 0.08716 0.08717 0.99690 D19 -1.21519 0.00022 0.00000 0.08509 0.08509 -1.13009 D20 0.85969 0.00016 0.00000 0.08356 0.08356 0.94325 D21 2.98317 0.00037 0.00000 0.08524 0.08524 3.06841 D22 0.86075 0.00001 0.00000 0.08318 0.08317 0.94392 D23 2.93562 -0.00004 0.00000 0.08165 0.08164 3.01727 D24 -1.22408 0.00016 0.00000 0.08332 0.08332 -1.14076 D25 2.98898 -0.00032 0.00000 0.03162 0.03163 3.02061 D26 -1.19253 -0.00035 0.00000 0.03038 0.03038 -1.16214 D27 0.90033 -0.00026 0.00000 0.03266 0.03267 0.93300 D28 0.95154 0.00012 0.00000 0.03762 0.03762 0.98916 D29 3.05322 0.00009 0.00000 0.03637 0.03637 3.08959 D30 -1.13711 0.00018 0.00000 0.03866 0.03866 -1.09845 D31 -1.12693 0.00043 0.00000 0.04089 0.04089 -1.08604 D32 0.97475 0.00040 0.00000 0.03965 0.03964 1.01439 D33 3.06760 0.00048 0.00000 0.04193 0.04193 3.10953 D34 -0.15501 0.00002 0.00000 -0.01632 -0.01624 -0.17125 D35 2.60171 0.00035 0.00000 -0.00237 -0.00244 2.59927 D36 -1.84639 -0.00237 0.00000 -0.06548 -0.06550 -1.91188 D37 -2.74497 0.00024 0.00000 -0.02061 -0.02053 -2.76550 D38 0.01174 0.00057 0.00000 -0.00666 -0.00673 0.00501 D39 1.84684 -0.00215 0.00000 -0.06977 -0.06979 1.77705 D40 -0.14894 0.00076 0.00000 0.08137 0.08137 -0.06757 D41 -2.25992 -0.00059 0.00000 0.05947 0.05906 -2.20086 D42 2.01474 -0.00064 0.00000 0.05544 0.05585 2.07060 D43 2.06204 -0.00001 0.00000 -0.02879 -0.02869 2.03336 D44 -1.94251 -0.00016 0.00000 -0.03249 -0.03259 -1.97509 D45 2.07939 0.00014 0.00000 -0.01004 -0.01003 2.06936 Item Value Threshold Converged? Maximum Force 0.005495 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.184397 0.001800 NO RMS Displacement 0.049744 0.001200 NO Predicted change in Energy=-5.098760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043657 0.007280 0.034069 2 6 0 0.130619 0.099986 1.563727 3 6 0 1.254688 -0.246213 2.323222 4 1 0 2.094691 -0.756582 1.871039 5 1 0 1.470856 0.263125 3.252613 6 1 0 -0.480277 0.898321 1.971038 7 6 0 0.463199 1.385947 -0.522434 8 1 0 0.405857 1.393433 -1.614122 9 1 0 -0.190033 2.179047 -0.148854 10 1 0 1.488912 1.631869 -0.235606 11 6 0 0.962745 -1.069227 -0.560792 12 1 0 0.811032 -1.127743 -1.641126 13 1 0 2.019103 -0.841060 -0.396023 14 1 0 0.753745 -2.054605 -0.141263 15 6 0 -1.411588 -0.271948 -0.380452 16 1 0 -1.518036 -0.220124 -1.467244 17 1 0 -1.731127 -1.261608 -0.051055 18 1 0 -2.092390 0.463131 0.057513 19 5 0 -0.208714 -1.322503 2.530545 20 1 0 0.796693 -1.693703 3.148555 21 1 0 -0.387627 -2.213922 1.760956 22 1 0 -1.000366 -1.009712 3.364543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534931 0.000000 3 C 2.602130 1.400077 0.000000 4 H 2.857392 2.164654 1.081920 0.000000 5 H 3.530068 2.162217 1.081629 1.826942 0.000000 6 H 2.195520 1.084636 2.108102 3.062542 2.419262 7 C 1.544809 2.473131 3.374635 3.602903 4.065351 8 H 2.183836 3.442018 4.348751 4.429568 5.108515 9 H 2.191949 2.712609 3.752368 4.232948 4.242556 10 H 2.191067 2.725660 3.182712 3.241854 3.747192 11 C 1.535399 2.563801 3.013324 2.700528 4.071289 12 H 2.164122 3.498767 4.085338 3.757772 5.130162 13 H 2.192499 2.879680 2.886601 2.269894 3.851278 14 H 2.187770 2.817364 3.097566 2.744515 4.171872 15 C 1.538679 2.509297 3.797307 4.195006 4.668399 16 H 2.178196 3.465158 4.696415 4.948103 5.607500 17 H 2.183388 2.815593 3.947571 4.311193 4.846827 18 H 2.184272 2.709672 4.103600 4.723158 4.790134 19 B 2.839790 1.753099 1.828367 2.461887 2.420032 20 H 3.627732 2.484483 1.728051 2.048180 2.072318 21 H 2.846381 2.379422 2.623970 2.880601 3.437261 22 H 3.635426 2.398645 2.598567 3.445869 2.782011 6 7 8 9 10 6 H 0.000000 7 C 2.710227 0.000000 8 H 3.726089 1.093219 0.000000 9 H 2.493680 1.093289 1.766150 0.000000 10 H 3.047141 1.093084 1.769228 1.767989 0.000000 11 C 3.516208 2.505773 2.735748 3.471292 2.771013 12 H 4.338219 2.773283 2.553669 3.763492 3.170247 13 H 3.856854 2.719629 3.013186 3.749989 2.534209 14 H 3.834631 3.473774 3.765541 4.337578 3.760247 15 C 2.786822 2.506712 2.756545 2.748311 3.472520 16 H 3.761602 2.719821 2.515254 3.042658 3.740126 17 H 3.212286 3.470853 3.749550 3.771292 4.333004 18 H 2.539661 2.778303 3.146596 2.570198 3.778569 19 B 2.306263 4.136163 4.993222 4.409124 4.388830 20 H 3.120222 4.803294 5.689135 5.181190 4.794908 21 H 3.120701 4.347049 5.003376 4.794225 4.722050 22 H 2.419285 4.794768 5.704356 4.813397 5.112292 11 12 13 14 15 11 C 0.000000 12 H 1.092503 0.000000 13 H 1.093207 1.758382 0.000000 14 H 1.091172 1.764070 1.771645 0.000000 15 C 2.511101 2.694758 3.477610 2.814914 0.000000 16 H 2.774330 2.505707 3.747590 3.206951 1.093221 17 H 2.748416 3.001470 3.789471 2.609898 1.090887 18 H 3.473366 3.721037 4.337163 3.805127 1.093457 19 B 3.315543 4.298913 3.709414 2.932722 3.320312 20 H 3.765210 4.823025 3.845168 3.309834 4.399067 21 H 2.919648 3.767059 3.511361 2.224084 3.066820 22 H 4.389260 5.324643 4.825712 4.057017 3.839061 16 17 18 19 20 16 H 0.000000 17 H 1.770787 0.000000 18 H 1.766806 1.765510 0.000000 19 B 4.348779 2.997684 3.585053 0.000000 20 H 5.369824 4.100499 4.749029 1.237162 0.000000 21 H 3.959081 2.448525 3.602019 1.191178 1.897018 22 H 4.923170 3.501968 3.781300 1.191681 1.934920 21 22 21 H 0.000000 22 H 2.096918 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677661 -0.015000 -0.001957 2 6 0 -0.728693 0.134480 -0.598478 3 6 0 -1.748909 0.923196 -0.053224 4 1 0 -1.645699 1.362743 0.929984 5 1 0 -2.486131 1.390609 -0.691933 6 1 0 -0.738287 0.040189 -1.678965 7 6 0 1.565336 1.055332 -0.674904 8 1 0 2.592022 0.991290 -0.304850 9 1 0 1.593008 0.921663 -1.759638 10 1 0 1.193607 2.062516 -0.469400 11 6 0 0.715783 0.192503 1.518878 12 1 0 1.727568 0.013712 1.890209 13 1 0 0.446142 1.214325 1.798657 14 1 0 0.044721 -0.494766 2.036559 15 6 0 1.234659 -1.407553 -0.345584 16 1 0 2.280013 -1.490064 -0.036454 17 1 0 0.665856 -2.192751 0.154378 18 1 0 1.188715 -1.593988 -1.422049 19 5 0 -2.026109 -0.883349 -0.003423 20 1 0 -2.901617 -0.211243 0.555441 21 1 0 -1.567758 -1.516596 0.895365 22 1 0 -2.556640 -1.378640 -0.948583 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5122178 1.9634087 1.8180618 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5276877564 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.73D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999939 -0.010182 -0.002298 -0.003690 Ang= -1.27 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) = -262.555337652 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0053 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 -0.000000117 -0.000042466 -0.000080348 2 6 0.000223512 0.000487733 -0.000399759 3 6 0.000105714 0.000130797 -0.000248433 4 1 -0.000034594 -0.000017181 0.000056081 5 1 -0.000091635 -0.000137136 0.000078567 6 1 -0.000121169 -0.000066565 -0.000006150 7 6 -0.000038658 -0.000007544 -0.000006960 8 1 -0.000056260 0.000024956 -0.000000458 9 1 0.000032954 0.000003063 0.000048057 10 1 0.000021532 -0.000036970 -0.000037642 11 6 0.000026756 0.000054379 0.000033838 12 1 0.000060980 0.000080224 0.000001820 13 1 -0.000005741 -0.000007230 0.000013713 14 1 -0.000068480 -0.000024321 -0.000024636 15 6 0.000044879 -0.000061316 0.000085424 16 1 0.000016596 -0.000045043 0.000007379 17 1 -0.000009700 0.000012111 0.000069246 18 1 0.000009155 0.000044475 -0.000024654 19 5 -0.000038584 -0.000347763 0.000288714 20 1 -0.000092480 -0.000036825 0.000122334 21 1 -0.000009632 -0.000005631 -0.000008886 22 1 0.000024971 -0.000001746 0.000032751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487733 RMS 0.000116251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966044 RMS 0.000161109 Search for a saddle point. Step number 16 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13813 0.00240 0.00324 0.00467 0.00597 Eigenvalues --- 0.00855 0.01784 0.02564 0.03043 0.04443 Eigenvalues --- 0.04502 0.04516 0.04573 0.04621 0.04629 Eigenvalues --- 0.04653 0.04711 0.04840 0.05512 0.06572 Eigenvalues --- 0.06679 0.07658 0.08045 0.10717 0.11641 Eigenvalues --- 0.11792 0.11881 0.12342 0.12452 0.13129 Eigenvalues --- 0.13753 0.13944 0.14445 0.14546 0.15196 Eigenvalues --- 0.17323 0.17632 0.18085 0.21599 0.23769 Eigenvalues --- 0.24297 0.25853 0.26245 0.26880 0.28618 Eigenvalues --- 0.31108 0.32765 0.32879 0.32884 0.33080 Eigenvalues --- 0.33207 0.33431 0.33888 0.34098 0.34351 Eigenvalues --- 0.34641 0.35229 0.35977 0.39353 0.66434 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D44 D35 1 0.75014 0.28024 -0.20775 0.19366 0.18029 R5 A12 A15 A34 D37 1 -0.15805 0.14468 -0.14405 0.13320 -0.13294 RFO step: Lambda0=4.883090114D-06 Lambda=-2.07786948D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00886574 RMS(Int)= 0.00006326 Iteration 2 RMS(Cart)= 0.00006566 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90060 -0.00009 0.00000 -0.00042 -0.00042 2.90018 R2 2.91927 -0.00003 0.00000 -0.00019 -0.00019 2.91907 R3 2.90148 -0.00008 0.00000 -0.00055 -0.00055 2.90094 R4 2.90768 -0.00009 0.00000 -0.00020 -0.00020 2.90748 R5 2.64576 0.00017 0.00000 0.00090 0.00090 2.64666 R6 2.04966 0.00002 0.00000 0.00005 0.00005 2.04972 R7 2.04453 -0.00004 0.00000 -0.00017 -0.00017 2.04436 R8 2.04398 -0.00002 0.00000 0.00002 0.00002 2.04401 R9 3.26554 0.00057 0.00000 -0.00776 -0.00776 3.25778 R10 2.06588 0.00000 0.00000 -0.00000 -0.00000 2.06588 R11 2.06602 -0.00000 0.00000 -0.00004 -0.00004 2.06598 R12 2.06563 0.00000 0.00000 0.00007 0.00007 2.06570 R13 2.06453 -0.00001 0.00000 -0.00000 -0.00000 2.06453 R14 2.06586 -0.00001 0.00000 -0.00006 -0.00006 2.06580 R15 2.06202 0.00003 0.00000 0.00006 0.00006 2.06208 R16 2.06589 -0.00001 0.00000 -0.00002 -0.00002 2.06586 R17 2.06148 0.00001 0.00000 -0.00003 -0.00003 2.06145 R18 2.06633 0.00002 0.00000 0.00009 0.00009 2.06643 R19 2.33790 -0.00024 0.00000 0.00115 0.00115 2.33905 R20 2.25100 0.00001 0.00000 -0.00001 -0.00001 2.25099 R21 2.25195 0.00001 0.00000 0.00002 0.00002 2.25197 A1 1.86473 0.00002 0.00000 0.00043 0.00043 1.86515 A2 1.97635 0.00006 0.00000 0.00061 0.00061 1.97697 A3 1.91030 -0.00011 0.00000 -0.00153 -0.00153 1.90877 A4 1.90031 -0.00005 0.00000 -0.00004 -0.00004 1.90027 A5 1.89839 0.00005 0.00000 0.00049 0.00049 1.89888 A6 1.91190 0.00004 0.00000 0.00007 0.00007 1.91197 A7 2.17871 0.00016 0.00000 0.00150 0.00150 2.18021 A8 1.96794 -0.00013 0.00000 -0.00083 -0.00083 1.96710 A9 2.01582 0.00001 0.00000 -0.00017 -0.00017 2.01565 A10 2.10978 -0.00006 0.00000 0.00040 0.00040 2.11018 A11 2.10613 -0.00002 0.00000 -0.00040 -0.00040 2.10573 A12 1.82702 0.00086 0.00000 0.00164 0.00164 1.82866 A13 2.01096 0.00003 0.00000 -0.00006 -0.00006 2.01090 A14 1.58105 -0.00029 0.00000 0.00147 0.00147 1.58252 A15 1.60783 -0.00050 0.00000 -0.00304 -0.00304 1.60479 A16 1.93008 0.00002 0.00000 0.00031 0.00031 1.93039 A17 1.94126 -0.00001 0.00000 -0.00000 -0.00000 1.94125 A18 1.94024 -0.00002 0.00000 -0.00027 -0.00027 1.93997 A19 1.88065 -0.00000 0.00000 0.00004 0.00004 1.88069 A20 1.88569 0.00001 0.00000 -0.00001 -0.00001 1.88568 A21 1.88367 0.00001 0.00000 -0.00007 -0.00007 1.88361 A22 1.91510 -0.00003 0.00000 -0.00042 -0.00042 1.91469 A23 1.95378 0.00001 0.00000 0.00026 0.00026 1.95404 A24 1.94931 -0.00002 0.00000 -0.00017 -0.00017 1.94913 A25 1.86963 -0.00001 0.00000 -0.00057 -0.00057 1.86906 A26 1.88097 0.00003 0.00000 0.00064 0.00064 1.88161 A27 1.89190 0.00003 0.00000 0.00027 0.00027 1.89216 A28 1.92976 0.00000 0.00000 0.00029 0.00029 1.93005 A29 1.93941 -0.00002 0.00000 -0.00033 -0.00033 1.93908 A30 1.93794 -0.00002 0.00000 -0.00033 -0.00033 1.93761 A31 1.89090 0.00002 0.00000 0.00034 0.00034 1.89123 A32 1.88145 0.00001 0.00000 -0.00013 -0.00013 1.88133 A33 1.88237 0.00001 0.00000 0.00018 0.00018 1.88255 A34 1.79288 0.00004 0.00000 0.00095 0.00095 1.79383 A35 1.84317 -0.00006 0.00000 -0.00340 -0.00340 1.83977 A36 2.15173 0.00001 0.00000 0.00056 0.00056 2.15228 A37 1.29270 0.00097 0.00000 0.00179 0.00179 1.29449 D1 -1.61228 -0.00005 0.00000 0.00007 0.00007 -1.61221 D2 0.99486 0.00004 0.00000 0.00093 0.00093 0.99579 D3 0.47969 -0.00007 0.00000 0.00067 0.00067 0.48036 D4 3.08683 0.00002 0.00000 0.00153 0.00153 3.08836 D5 2.61824 -0.00006 0.00000 0.00005 0.00005 2.61829 D6 -1.05781 0.00003 0.00000 0.00091 0.00091 -1.05689 D7 -3.12410 0.00009 0.00000 0.01375 0.01375 -3.11035 D8 -1.03513 0.00009 0.00000 0.01400 0.01400 -1.02113 D9 1.06445 0.00008 0.00000 0.01373 0.01373 1.07818 D10 1.01884 0.00003 0.00000 0.01278 0.01278 1.03162 D11 3.10781 0.00004 0.00000 0.01303 0.01303 3.12084 D12 -1.07580 0.00003 0.00000 0.01276 0.01276 -1.06303 D13 -1.06361 -0.00001 0.00000 0.01243 0.01243 -1.05118 D14 1.02535 -0.00000 0.00000 0.01269 0.01269 1.03804 D15 3.12493 -0.00001 0.00000 0.01242 0.01242 3.13735 D16 3.08158 0.00002 0.00000 0.01744 0.01744 3.09902 D17 -1.12826 -0.00001 0.00000 0.01661 0.01661 -1.11164 D18 0.99690 0.00001 0.00000 0.01702 0.01702 1.01392 D19 -1.13009 0.00004 0.00000 0.01833 0.01833 -1.11176 D20 0.94325 0.00001 0.00000 0.01751 0.01751 0.96076 D21 3.06841 0.00004 0.00000 0.01791 0.01791 3.08632 D22 0.94392 0.00009 0.00000 0.01894 0.01894 0.96286 D23 3.01727 0.00006 0.00000 0.01812 0.01812 3.03538 D24 -1.14076 0.00009 0.00000 0.01852 0.01852 -1.12224 D25 3.02061 0.00002 0.00000 0.01320 0.01320 3.03381 D26 -1.16214 0.00003 0.00000 0.01360 0.01360 -1.14855 D27 0.93300 0.00002 0.00000 0.01339 0.01339 0.94639 D28 0.98916 0.00003 0.00000 0.01326 0.01326 1.00242 D29 3.08959 0.00004 0.00000 0.01366 0.01366 3.10325 D30 -1.09845 0.00003 0.00000 0.01345 0.01345 -1.08500 D31 -1.08604 0.00004 0.00000 0.01298 0.01298 -1.07307 D32 1.01439 0.00006 0.00000 0.01337 0.01337 1.02776 D33 3.10953 0.00004 0.00000 0.01316 0.01316 3.12270 D34 -0.17125 0.00010 0.00000 -0.00064 -0.00064 -0.17189 D35 2.59927 -0.00003 0.00000 -0.00085 -0.00085 2.59842 D36 -1.91188 -0.00008 0.00000 -0.00365 -0.00365 -1.91554 D37 -2.76550 0.00005 0.00000 -0.00136 -0.00136 -2.76686 D38 0.00501 -0.00009 0.00000 -0.00157 -0.00157 0.00344 D39 1.77705 -0.00014 0.00000 -0.00438 -0.00438 1.77267 D40 -0.06757 -0.00008 0.00000 0.00520 0.00520 -0.06237 D41 -2.20086 -0.00008 0.00000 0.00402 0.00402 -2.19684 D42 2.07060 -0.00008 0.00000 0.00410 0.00410 2.07470 D43 2.03336 0.00000 0.00000 -0.00270 -0.00270 2.03066 D44 -1.97509 0.00001 0.00000 -0.00333 -0.00333 -1.97842 D45 2.06936 -0.00003 0.00000 -0.00341 -0.00341 2.06595 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.028218 0.001800 NO RMS Displacement 0.008866 0.001200 NO Predicted change in Energy=-8.012315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043945 0.007234 0.033294 2 6 0 0.130505 0.099377 1.562788 3 6 0 1.253989 -0.245993 2.324401 4 1 0 2.094999 -0.756253 1.874186 5 1 0 1.468338 0.264402 3.253648 6 1 0 -0.481947 0.896847 1.969528 7 6 0 0.462682 1.386055 -0.523154 8 1 0 0.392197 1.398200 -1.614029 9 1 0 -0.182309 2.180585 -0.138519 10 1 0 1.492927 1.626214 -0.247777 11 6 0 0.962696 -1.068649 -0.562465 12 1 0 0.823373 -1.113682 -1.645111 13 1 0 2.018576 -0.849448 -0.383296 14 1 0 0.742114 -2.057089 -0.156196 15 6 0 -1.411587 -0.272684 -0.379357 16 1 0 -1.516996 -0.234045 -1.466786 17 1 0 -1.734284 -1.257109 -0.037625 18 1 0 -2.090363 0.470112 0.048744 19 5 0 -0.208082 -1.323063 2.529512 20 1 0 0.797278 -1.687070 3.153071 21 1 0 -0.380103 -2.217422 1.761771 22 1 0 -1.002308 -1.013331 3.362220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534710 0.000000 3 C 2.603363 1.400553 0.000000 4 H 2.859828 2.165250 1.081830 0.000000 5 H 3.530681 2.162415 1.081642 1.826843 0.000000 6 H 2.194761 1.084663 2.108433 3.063084 2.419207 7 C 1.544708 2.473264 3.376139 3.605715 4.066163 8 H 2.183973 3.442033 4.353996 4.439465 5.112520 9 H 2.191841 2.706238 3.743956 4.226361 4.231216 10 H 2.190810 2.732320 3.190353 3.246747 3.757008 11 C 1.535109 2.563890 3.015893 2.704990 4.073748 12 H 2.163562 3.498884 4.085992 3.759020 5.129613 13 H 2.192400 2.872686 2.877563 2.260696 3.843277 14 H 2.187414 2.824769 3.113751 2.764945 4.188527 15 C 1.538573 2.507670 3.796882 4.196241 4.667029 16 H 2.178300 3.464643 4.695913 4.947858 5.607421 17 H 2.183046 2.806923 3.940977 4.309210 4.837796 18 H 2.183979 2.713306 4.108054 4.727945 4.793546 19 B 2.839773 1.752864 1.827512 2.460672 2.419670 20 H 3.629213 2.482937 1.723943 2.045983 2.066078 21 H 2.848955 2.380729 2.621705 2.876419 3.435386 22 H 3.635649 2.399863 2.599375 3.445816 2.783610 6 7 8 9 10 6 H 0.000000 7 C 2.710186 0.000000 8 H 3.722548 1.093218 0.000000 9 H 2.486288 1.093269 1.766158 0.000000 10 H 3.057539 1.093121 1.769249 1.767960 0.000000 11 C 3.515845 2.505421 2.741642 3.471065 2.764500 12 H 4.337246 2.763615 2.548809 3.759443 3.147677 13 H 3.852005 2.727240 3.035084 3.752987 2.534477 14 H 3.839632 3.473900 3.766530 4.337368 3.760164 15 C 2.783756 2.506985 2.751346 2.754571 3.472654 16 H 3.762778 2.726589 2.516132 3.062045 3.742484 17 H 3.199460 3.471125 3.749351 3.773135 4.332737 18 H 2.541362 2.772013 3.128780 2.569330 3.776833 19 B 2.305772 4.136183 4.993449 4.403930 4.393745 20 H 3.116700 4.803194 5.692822 5.172321 4.798702 21 H 3.122852 4.349277 5.006515 4.795069 4.724411 22 H 2.420568 4.795767 5.702910 4.809228 5.121082 11 12 13 14 15 11 C 0.000000 12 H 1.092502 0.000000 13 H 1.093175 1.757984 0.000000 14 H 1.091204 1.764508 1.771815 0.000000 15 C 2.510838 2.702675 3.478317 2.805767 0.000000 16 H 2.768255 2.506569 3.748725 3.185077 1.093209 17 H 2.754030 3.024267 3.790730 2.605106 1.090874 18 H 3.473116 3.723896 4.337197 3.801535 1.093505 19 B 3.315987 4.305254 3.696859 2.941886 3.318620 20 H 3.770281 4.832391 3.833936 3.330346 4.399729 21 H 2.919737 3.778021 3.496616 2.227931 3.070894 22 H 4.389471 5.330717 4.814715 4.063458 3.836075 16 17 18 19 20 16 H 0.000000 17 H 1.770981 0.000000 18 H 1.766753 1.765656 0.000000 19 B 4.343917 2.987279 3.593420 0.000000 20 H 5.367516 4.095634 4.756969 1.237771 0.000000 21 H 3.955994 2.448231 3.616944 1.191173 1.898214 22 H 4.918485 3.486283 3.789933 1.191693 1.932919 21 22 21 H 0.000000 22 H 2.097238 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678107 -0.014848 -0.001815 2 6 0 -0.728338 0.134517 -0.597582 3 6 0 -1.749822 0.923232 -0.053478 4 1 0 -1.648214 1.363347 0.929544 5 1 0 -2.486318 1.390044 -0.693486 6 1 0 -0.737726 0.038834 -1.677976 7 6 0 1.565971 1.054931 -0.675160 8 1 0 2.595867 0.981801 -0.315867 9 1 0 1.582022 0.929614 -1.761104 10 1 0 1.202477 2.062752 -0.458174 11 6 0 0.717798 0.192116 1.518760 12 1 0 1.733930 0.030545 1.886088 13 1 0 0.432268 1.209041 1.800483 14 1 0 0.060140 -0.506896 2.037985 15 6 0 1.232795 -1.407971 -0.346396 16 1 0 2.274353 -1.496867 -0.026460 17 1 0 0.654766 -2.192947 0.143195 18 1 0 1.197805 -1.588407 -1.424345 19 5 0 -2.025842 -0.882586 -0.002169 20 1 0 -2.903863 -0.206659 0.549445 21 1 0 -1.571287 -1.511904 0.901287 22 1 0 -2.556075 -1.381234 -0.945745 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5129167 1.9630166 1.8178032 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5284367550 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.76D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000177 0.000135 Ang= -0.03 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) = -262.555344986 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0053 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 -0.000051090 -0.000085843 -0.000040632 2 6 0.000145932 0.000303204 0.000002300 3 6 0.000021347 0.000206795 -0.000038068 4 1 0.000024986 0.000011329 0.000000167 5 1 -0.000001610 -0.000015279 -0.000000819 6 1 -0.000024779 -0.000018531 0.000009577 7 6 0.000013954 0.000003372 0.000023130 8 1 -0.000016067 -0.000002766 -0.000000375 9 1 0.000008522 0.000002108 0.000008566 10 1 -0.000001939 -0.000003201 -0.000007313 11 6 0.000006448 -0.000011816 -0.000006376 12 1 0.000000934 -0.000010638 -0.000000998 13 1 -0.000002050 -0.000002837 -0.000006834 14 1 0.000017340 0.000007283 -0.000012896 15 6 0.000003672 0.000013882 -0.000017986 16 1 -0.000000689 -0.000013954 -0.000003308 17 1 -0.000004067 0.000005740 0.000002163 18 1 0.000000027 0.000003512 -0.000006235 19 5 -0.000009571 -0.000392890 0.000140234 20 1 -0.000115169 -0.000065700 -0.000062431 21 1 -0.000020060 -0.000021905 0.000051076 22 1 0.000003929 0.000088137 -0.000032942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392890 RMS 0.000076129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720557 RMS 0.000097095 Search for a saddle point. Step number 17 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13117 0.00181 0.00277 0.00421 0.00563 Eigenvalues --- 0.00827 0.01789 0.02526 0.03064 0.04443 Eigenvalues --- 0.04503 0.04516 0.04572 0.04622 0.04629 Eigenvalues --- 0.04657 0.04710 0.04831 0.05514 0.06574 Eigenvalues --- 0.06701 0.07687 0.08036 0.10752 0.11656 Eigenvalues --- 0.11792 0.11881 0.12349 0.12452 0.13177 Eigenvalues --- 0.13719 0.13946 0.14454 0.14547 0.15200 Eigenvalues --- 0.17355 0.17633 0.18087 0.21579 0.23772 Eigenvalues --- 0.24297 0.25893 0.26250 0.26880 0.28659 Eigenvalues --- 0.31127 0.32765 0.32879 0.32884 0.33080 Eigenvalues --- 0.33207 0.33431 0.33888 0.34098 0.34349 Eigenvalues --- 0.34641 0.35229 0.35976 0.39358 0.67482 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D44 D35 1 0.73231 0.28527 -0.20806 0.20372 0.17828 R5 D6 D2 D37 A12 1 -0.15503 0.14357 0.14098 -0.13800 0.13780 RFO step: Lambda0=2.220222179D-06 Lambda=-1.73144214D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062443 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90018 0.00007 0.00000 0.00030 0.00030 2.90049 R2 2.91907 -0.00001 0.00000 -0.00001 -0.00001 2.91906 R3 2.90094 0.00004 0.00000 0.00010 0.00010 2.90103 R4 2.90748 0.00001 0.00000 0.00000 0.00000 2.90748 R5 2.64666 0.00000 0.00000 0.00039 0.00039 2.64705 R6 2.04972 0.00000 0.00000 0.00001 0.00001 2.04973 R7 2.04436 0.00002 0.00000 0.00007 0.00007 2.04443 R8 2.04401 -0.00001 0.00000 0.00001 0.00001 2.04402 R9 3.25778 0.00041 0.00000 -0.00452 -0.00452 3.25326 R10 2.06588 0.00000 0.00000 0.00001 0.00001 2.06589 R11 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R12 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R13 2.06453 0.00000 0.00000 0.00001 0.00001 2.06453 R14 2.06580 -0.00000 0.00000 -0.00001 -0.00001 2.06579 R15 2.06208 -0.00002 0.00000 -0.00002 -0.00002 2.06206 R16 2.06586 0.00000 0.00000 0.00001 0.00001 2.06587 R17 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R18 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 R19 2.33905 -0.00015 0.00000 -0.00004 -0.00004 2.33901 R20 2.25099 -0.00001 0.00000 -0.00011 -0.00011 2.25088 R21 2.25197 -0.00000 0.00000 -0.00007 -0.00007 2.25191 A1 1.86515 -0.00002 0.00000 0.00001 0.00001 1.86516 A2 1.97697 0.00002 0.00000 0.00018 0.00018 1.97715 A3 1.90877 0.00001 0.00000 0.00000 0.00000 1.90877 A4 1.90027 -0.00000 0.00000 -0.00005 -0.00005 1.90022 A5 1.89888 0.00000 0.00000 -0.00009 -0.00009 1.89879 A6 1.91197 -0.00001 0.00000 -0.00006 -0.00006 1.91191 A7 2.18021 0.00003 0.00000 -0.00015 -0.00015 2.18005 A8 1.96710 0.00000 0.00000 -0.00000 -0.00000 1.96710 A9 2.01565 -0.00001 0.00000 -0.00022 -0.00022 2.01543 A10 2.11018 0.00001 0.00000 -0.00017 -0.00017 2.11001 A11 2.10573 -0.00005 0.00000 0.00010 0.00010 2.10583 A12 1.82866 0.00036 0.00000 -0.00004 -0.00004 1.82861 A13 2.01090 0.00000 0.00000 -0.00045 -0.00045 2.01045 A14 1.58252 -0.00014 0.00000 0.00119 0.00119 1.58371 A15 1.60479 -0.00013 0.00000 0.00030 0.00030 1.60509 A16 1.93039 -0.00001 0.00000 0.00003 0.00003 1.93043 A17 1.94125 0.00000 0.00000 -0.00003 -0.00003 1.94122 A18 1.93997 0.00000 0.00000 0.00003 0.00003 1.94000 A19 1.88069 0.00000 0.00000 -0.00000 -0.00000 1.88068 A20 1.88568 0.00001 0.00000 0.00001 0.00001 1.88569 A21 1.88361 -0.00000 0.00000 -0.00004 -0.00004 1.88356 A22 1.91469 0.00000 0.00000 0.00001 0.00001 1.91470 A23 1.95404 0.00000 0.00000 0.00004 0.00004 1.95408 A24 1.94913 0.00002 0.00000 0.00014 0.00014 1.94927 A25 1.86906 -0.00001 0.00000 0.00001 0.00001 1.86907 A26 1.88161 -0.00001 0.00000 -0.00013 -0.00013 1.88149 A27 1.89216 -0.00001 0.00000 -0.00009 -0.00009 1.89207 A28 1.93005 0.00000 0.00000 0.00002 0.00002 1.93007 A29 1.93908 0.00000 0.00000 0.00003 0.00003 1.93911 A30 1.93761 -0.00000 0.00000 -0.00000 -0.00000 1.93761 A31 1.89123 -0.00001 0.00000 -0.00005 -0.00005 1.89118 A32 1.88133 -0.00000 0.00000 0.00002 0.00002 1.88134 A33 1.88255 -0.00000 0.00000 -0.00003 -0.00003 1.88252 A34 1.79383 -0.00005 0.00000 -0.00005 -0.00005 1.79378 A35 1.83977 0.00006 0.00000 -0.00031 -0.00031 1.83946 A36 2.15228 0.00001 0.00000 0.00046 0.00046 2.15274 A37 1.29449 0.00072 0.00000 0.00143 0.00143 1.29592 D1 -1.61221 -0.00001 0.00000 0.00019 0.00019 -1.61202 D2 0.99579 0.00002 0.00000 -0.00063 -0.00063 0.99516 D3 0.48036 -0.00001 0.00000 0.00024 0.00024 0.48060 D4 3.08836 0.00002 0.00000 -0.00058 -0.00058 3.08778 D5 2.61829 0.00000 0.00000 0.00029 0.00029 2.61859 D6 -1.05689 0.00003 0.00000 -0.00053 -0.00053 -1.05742 D7 -3.11035 0.00001 0.00000 0.00036 0.00036 -3.10999 D8 -1.02113 0.00001 0.00000 0.00036 0.00036 -1.02077 D9 1.07818 0.00001 0.00000 0.00031 0.00031 1.07849 D10 1.03162 0.00000 0.00000 0.00017 0.00017 1.03179 D11 3.12084 0.00000 0.00000 0.00017 0.00017 3.12101 D12 -1.06303 0.00000 0.00000 0.00011 0.00011 -1.06292 D13 -1.05118 0.00001 0.00000 0.00032 0.00032 -1.05086 D14 1.03804 0.00001 0.00000 0.00032 0.00032 1.03836 D15 3.13735 0.00001 0.00000 0.00027 0.00027 3.13762 D16 3.09902 0.00001 0.00000 -0.00047 -0.00047 3.09855 D17 -1.11164 0.00001 0.00000 -0.00042 -0.00042 -1.11207 D18 1.01392 0.00001 0.00000 -0.00041 -0.00041 1.01351 D19 -1.11176 -0.00001 0.00000 -0.00038 -0.00038 -1.11214 D20 0.96076 -0.00001 0.00000 -0.00033 -0.00033 0.96043 D21 3.08632 -0.00001 0.00000 -0.00032 -0.00032 3.08601 D22 0.96286 -0.00001 0.00000 -0.00055 -0.00055 0.96231 D23 3.03538 -0.00001 0.00000 -0.00050 -0.00050 3.03488 D24 -1.12224 -0.00001 0.00000 -0.00049 -0.00049 -1.12273 D25 3.03381 -0.00001 0.00000 0.00052 0.00052 3.03433 D26 -1.14855 -0.00001 0.00000 0.00050 0.00050 -1.14805 D27 0.94639 -0.00001 0.00000 0.00048 0.00048 0.94687 D28 1.00242 0.00001 0.00000 0.00056 0.00056 1.00298 D29 3.10325 0.00001 0.00000 0.00053 0.00053 3.10379 D30 -1.08500 0.00001 0.00000 0.00052 0.00052 -1.08448 D31 -1.07307 0.00002 0.00000 0.00071 0.00071 -1.07236 D32 1.02776 0.00001 0.00000 0.00069 0.00069 1.02845 D33 3.12270 0.00001 0.00000 0.00067 0.00067 3.12337 D34 -0.17189 0.00009 0.00000 0.00072 0.00072 -0.17116 D35 2.59842 -0.00003 0.00000 -0.00102 -0.00102 2.59740 D36 -1.91554 0.00003 0.00000 -0.00064 -0.00064 -1.91618 D37 -2.76686 0.00006 0.00000 0.00151 0.00151 -2.76535 D38 0.00344 -0.00006 0.00000 -0.00023 -0.00023 0.00321 D39 1.77267 -0.00000 0.00000 0.00015 0.00015 1.77282 D40 -0.06237 0.00005 0.00000 0.00089 0.00089 -0.06148 D41 -2.19684 0.00002 0.00000 0.00069 0.00069 -2.19615 D42 2.07470 0.00003 0.00000 0.00109 0.00109 2.07578 D43 2.03066 0.00015 0.00000 0.00066 0.00066 2.03132 D44 -1.97842 0.00016 0.00000 0.00100 0.00100 -1.97743 D45 2.06595 0.00004 0.00000 -0.00019 -0.00019 2.06576 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.003525 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy= 2.444079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043860 0.007067 0.033388 2 6 0 0.130142 0.098960 1.563075 3 6 0 1.253823 -0.246443 2.324757 4 1 0 2.095160 -0.755876 1.874128 5 1 0 1.468658 0.264357 3.253675 6 1 0 -0.481899 0.896772 1.969782 7 6 0 0.462709 1.385966 -0.522762 8 1 0 0.392086 1.398436 -1.613631 9 1 0 -0.182136 2.180468 -0.137819 10 1 0 1.493004 1.625966 -0.247438 11 6 0 0.962604 -1.068743 -0.562648 12 1 0 0.823013 -1.113783 -1.645262 13 1 0 2.018510 -0.849491 -0.383728 14 1 0 0.742306 -2.057275 -0.156475 15 6 0 -1.411621 -0.272629 -0.379593 16 1 0 -1.516733 -0.234327 -1.467068 17 1 0 -1.734687 -1.256863 -0.037665 18 1 0 -2.090344 0.470455 0.048099 19 5 0 -0.208391 -1.323131 2.528964 20 1 0 0.797528 -1.685204 3.152708 21 1 0 -0.379703 -2.218765 1.762640 22 1 0 -1.002250 -1.012728 3.361722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534871 0.000000 3 C 2.603583 1.400758 0.000000 4 H 2.859762 2.165363 1.081867 0.000000 5 H 3.530793 2.162663 1.081647 1.826617 0.000000 6 H 2.194908 1.084670 2.108477 3.062944 2.419298 7 C 1.544701 2.473399 3.376238 3.605200 4.065885 8 H 2.183996 3.442195 4.354206 4.439142 5.112320 9 H 2.191816 2.706146 3.743815 4.225650 4.230701 10 H 2.190825 2.732599 3.190503 3.246044 3.756643 11 C 1.535160 2.564219 3.016304 2.705263 4.074011 12 H 2.163620 3.499177 4.086431 3.759330 5.129884 13 H 2.192469 2.873245 2.878247 2.261096 3.843657 14 H 2.187552 2.825057 3.114044 2.765358 4.188876 15 C 1.538574 2.507802 3.797208 4.196463 4.667441 16 H 2.178323 3.464829 4.696175 4.947866 5.607732 17 H 2.183071 2.806815 3.941215 4.309718 4.838228 18 H 2.183981 2.713617 4.108596 4.728289 4.794235 19 B 2.839182 1.752110 1.827301 2.461084 2.420293 20 H 3.627940 2.481045 1.721553 2.045059 2.064315 21 H 2.850271 2.381516 2.621915 2.877051 3.435916 22 H 3.634849 2.398602 2.598529 3.445701 2.783523 6 7 8 9 10 6 H 0.000000 7 C 2.710050 0.000000 8 H 3.722414 1.093224 0.000000 9 H 2.485903 1.093270 1.766162 0.000000 10 H 3.057455 1.093120 1.769258 1.767932 0.000000 11 C 3.516112 2.505411 2.741719 3.471063 2.764441 12 H 4.337473 2.763797 2.549106 3.759628 3.147860 13 H 3.852336 2.727108 3.034978 3.752861 2.534289 14 H 3.840057 3.473939 3.766682 4.337442 3.760065 15 C 2.784142 2.506901 2.751121 2.754592 3.472604 16 H 3.763270 2.726766 2.516145 3.062562 3.742553 17 H 3.199604 3.471083 3.749326 3.773022 4.332747 18 H 2.541989 2.771664 3.128091 2.569040 3.776630 19 B 2.305528 4.135531 4.992854 4.403138 4.393214 20 H 3.114939 4.801383 5.691327 5.170177 4.796721 21 H 3.124087 4.350495 5.007894 4.796251 4.725400 22 H 2.419597 4.794690 5.701931 4.807896 5.120062 11 12 13 14 15 11 C 0.000000 12 H 1.092505 0.000000 13 H 1.093170 1.757990 0.000000 14 H 1.091194 1.764420 1.771746 0.000000 15 C 2.510827 2.702416 3.478303 2.806091 0.000000 16 H 2.767913 2.505915 3.748333 3.184973 1.093214 17 H 2.754338 3.024346 3.791068 2.605815 1.090873 18 H 3.473130 3.723565 4.337213 3.801997 1.093507 19 B 3.315721 4.304855 3.696917 2.941831 3.318286 20 H 3.769767 4.831944 3.833483 3.330492 4.399188 21 H 2.920840 3.779062 3.497604 2.228898 3.072696 22 H 4.389130 5.330261 4.814565 4.063528 3.835722 16 17 18 19 20 16 H 0.000000 17 H 1.770953 0.000000 18 H 1.766770 1.765637 0.000000 19 B 4.343446 2.986897 3.593520 0.000000 20 H 5.366859 4.095616 4.756602 1.237750 0.000000 21 H 3.957505 2.449966 3.619095 1.191117 1.898117 22 H 4.918110 3.485957 3.789970 1.191658 1.932644 21 22 21 H 0.000000 22 H 2.097415 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678025 -0.014784 -0.001840 2 6 0 -0.728689 0.134087 -0.597512 3 6 0 -1.750354 0.922760 -0.053162 4 1 0 -1.648149 1.363492 0.929562 5 1 0 -2.486607 1.390157 -0.693031 6 1 0 -0.738067 0.039042 -1.677968 7 6 0 1.565429 1.055325 -0.675249 8 1 0 2.595482 0.982350 -0.316357 9 1 0 1.581103 0.930238 -1.761226 10 1 0 1.201801 2.063033 -0.457966 11 6 0 0.718069 0.192055 1.518795 12 1 0 1.734263 0.030353 1.885903 13 1 0 0.432663 1.208957 1.800707 14 1 0 0.060548 -0.506907 2.038239 15 6 0 1.233248 -1.407644 -0.346630 16 1 0 2.274719 -1.496357 -0.026341 17 1 0 0.655303 -2.192959 0.142515 18 1 0 1.198676 -1.587783 -1.424643 19 5 0 -2.025138 -0.883039 -0.002058 20 1 0 -2.902861 -0.205794 0.548368 21 1 0 -1.572295 -1.512428 0.902133 22 1 0 -2.555260 -1.380996 -0.946017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5128568 1.9630641 1.8179054 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5305784313 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.77D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000049 -0.000109 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.555344410 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0053 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 -0.000023342 -0.000035615 -0.000020056 2 6 0.000075992 0.000232674 -0.000075096 3 6 0.000103439 0.000148495 -0.000048194 4 1 -0.000000419 -0.000016665 0.000003143 5 1 -0.000028299 -0.000011287 0.000010582 6 1 -0.000024212 -0.000019293 -0.000014341 7 6 0.000013088 0.000000511 0.000006280 8 1 -0.000011312 0.000001777 -0.000000902 9 1 0.000006178 0.000000210 0.000006726 10 1 0.000001782 -0.000005648 -0.000007273 11 6 -0.000000285 -0.000008829 0.000016536 12 1 0.000003452 0.000000525 0.000000281 13 1 0.000002593 0.000003901 -0.000004635 14 1 0.000003397 0.000002975 0.000000235 15 6 0.000001494 0.000008458 -0.000000339 16 1 0.000000894 -0.000008134 -0.000000369 17 1 -0.000001487 -0.000001787 0.000004576 18 1 0.000001027 0.000002831 -0.000005828 19 5 -0.000118181 -0.000209969 0.000092218 20 1 -0.000004338 -0.000073048 -0.000000520 21 1 -0.000000277 -0.000020196 0.000024627 22 1 -0.000001185 0.000008114 0.000012351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232674 RMS 0.000052170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692332 RMS 0.000088889 Search for a saddle point. Step number 18 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06659 -0.00628 0.00245 0.00354 0.00614 Eigenvalues --- 0.00818 0.01499 0.02508 0.02802 0.04454 Eigenvalues --- 0.04499 0.04516 0.04585 0.04621 0.04629 Eigenvalues --- 0.04654 0.04711 0.04818 0.05505 0.06136 Eigenvalues --- 0.06713 0.07756 0.08037 0.10780 0.11669 Eigenvalues --- 0.11792 0.11881 0.12354 0.12453 0.13186 Eigenvalues --- 0.13603 0.13948 0.14457 0.14545 0.15206 Eigenvalues --- 0.17375 0.17633 0.18088 0.21469 0.23774 Eigenvalues --- 0.24295 0.25936 0.26246 0.26877 0.28614 Eigenvalues --- 0.31157 0.32765 0.32879 0.32884 0.33080 Eigenvalues --- 0.33207 0.33431 0.33888 0.34098 0.34342 Eigenvalues --- 0.34644 0.35230 0.35971 0.39223 0.67474 Eigenvectors required to have negative eigenvalues: R9 D45 D44 R19 A34 1 0.52526 0.38829 0.30715 -0.24251 0.17117 D35 R5 D6 D4 D2 1 0.15626 -0.15515 0.15381 0.14494 0.14480 RFO step: Lambda0=1.732780055D-06 Lambda=-6.27828344D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.06455442 RMS(Int)= 0.00826940 Iteration 2 RMS(Cart)= 0.01284196 RMS(Int)= 0.00013204 Iteration 3 RMS(Cart)= 0.00004546 RMS(Int)= 0.00012950 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90049 0.00000 0.00000 0.00387 0.00387 2.90435 R2 2.91906 -0.00000 0.00000 -0.00008 -0.00008 2.91898 R3 2.90103 0.00000 0.00000 0.00174 0.00174 2.90277 R4 2.90748 -0.00000 0.00000 -0.00046 -0.00046 2.90703 R5 2.64705 0.00006 0.00000 0.02622 0.02622 2.67327 R6 2.04973 -0.00001 0.00000 -0.00104 -0.00104 2.04869 R7 2.04443 0.00001 0.00000 0.00194 0.00194 2.04637 R8 2.04402 -0.00000 0.00000 0.00061 0.00061 2.04463 R9 3.25326 0.00034 0.00000 -0.26936 -0.26936 2.98390 R10 2.06589 0.00000 0.00000 0.00073 0.00073 2.06662 R11 2.06598 -0.00000 0.00000 -0.00014 -0.00014 2.06584 R12 2.06570 -0.00000 0.00000 0.00029 0.00029 2.06599 R13 2.06453 -0.00000 0.00000 0.00036 0.00036 2.06489 R14 2.06579 0.00000 0.00000 0.00000 0.00000 2.06580 R15 2.06206 -0.00000 0.00000 -0.00035 -0.00035 2.06171 R16 2.06587 -0.00000 0.00000 -0.00001 -0.00001 2.06587 R17 2.06145 0.00000 0.00000 0.00080 0.00080 2.06225 R18 2.06643 0.00000 0.00000 0.00034 0.00034 2.06677 R19 2.33901 -0.00003 0.00000 0.02779 0.02779 2.36680 R20 2.25088 0.00000 0.00000 -0.00481 -0.00481 2.24607 R21 2.25191 0.00001 0.00000 -0.00276 -0.00276 2.24915 A1 1.86516 -0.00000 0.00000 0.00814 0.00815 1.87331 A2 1.97715 -0.00000 0.00000 0.00290 0.00289 1.98003 A3 1.90877 -0.00000 0.00000 -0.00805 -0.00805 1.90072 A4 1.90022 -0.00000 0.00000 -0.00265 -0.00266 1.89756 A5 1.89879 0.00000 0.00000 0.00106 0.00107 1.89986 A6 1.91191 0.00001 0.00000 -0.00120 -0.00120 1.91071 A7 2.18005 -0.00002 0.00000 -0.01213 -0.01216 2.16789 A8 1.96710 -0.00000 0.00000 0.00198 0.00195 1.96905 A9 2.01543 0.00002 0.00000 0.00387 0.00384 2.01927 A10 2.11001 -0.00002 0.00000 -0.00942 -0.01007 2.09994 A11 2.10583 -0.00003 0.00000 0.00071 0.00000 2.10583 A12 1.82861 0.00038 0.00000 0.02258 0.02257 1.85119 A13 2.01045 0.00003 0.00000 -0.01300 -0.01366 1.99679 A14 1.58371 -0.00016 0.00000 0.01860 0.01869 1.60240 A15 1.60509 -0.00014 0.00000 0.01801 0.01791 1.62300 A16 1.93043 -0.00000 0.00000 0.00463 0.00463 1.93505 A17 1.94122 0.00000 0.00000 -0.00101 -0.00102 1.94021 A18 1.94000 -0.00000 0.00000 -0.00227 -0.00227 1.93773 A19 1.88068 0.00000 0.00000 -0.00019 -0.00019 1.88049 A20 1.88569 0.00000 0.00000 0.00047 0.00048 1.88616 A21 1.88356 0.00000 0.00000 -0.00168 -0.00168 1.88188 A22 1.91470 -0.00000 0.00000 -0.00039 -0.00039 1.91431 A23 1.95408 -0.00000 0.00000 0.00146 0.00145 1.95553 A24 1.94927 0.00000 0.00000 0.00337 0.00337 1.95264 A25 1.86907 -0.00000 0.00000 -0.00372 -0.00372 1.86535 A26 1.88149 0.00000 0.00000 -0.00176 -0.00176 1.87973 A27 1.89207 0.00000 0.00000 0.00063 0.00063 1.89270 A28 1.93007 0.00000 0.00000 0.00261 0.00261 1.93268 A29 1.93911 -0.00000 0.00000 -0.00084 -0.00084 1.93827 A30 1.93761 -0.00000 0.00000 -0.00043 -0.00043 1.93718 A31 1.89118 -0.00000 0.00000 -0.00105 -0.00105 1.89014 A32 1.88134 -0.00000 0.00000 -0.00028 -0.00028 1.88106 A33 1.88252 0.00000 0.00000 -0.00008 -0.00008 1.88244 A34 1.79378 -0.00003 0.00000 -0.02768 -0.02751 1.76627 A35 1.83946 0.00001 0.00000 -0.00602 -0.00572 1.83374 A36 2.15274 -0.00000 0.00000 0.03598 0.03597 2.18871 A37 1.29592 0.00069 0.00000 0.10291 0.10291 1.39883 D1 -1.61202 0.00000 0.00000 0.04443 0.04440 -1.56762 D2 0.99516 0.00002 0.00000 0.03335 0.03334 1.02849 D3 0.48060 -0.00000 0.00000 0.04834 0.04834 0.52894 D4 3.08778 0.00002 0.00000 0.03726 0.03728 3.12506 D5 2.61859 0.00000 0.00000 0.04289 0.04289 2.66148 D6 -1.05742 0.00002 0.00000 0.03181 0.03183 -1.02560 D7 -3.10999 0.00001 0.00000 0.10298 0.10297 -3.00701 D8 -1.02077 0.00001 0.00000 0.10514 0.10513 -0.91564 D9 1.07849 0.00001 0.00000 0.10080 0.10080 1.17929 D10 1.03179 0.00001 0.00000 0.09612 0.09613 1.12792 D11 3.12101 0.00001 0.00000 0.09828 0.09828 -3.06389 D12 -1.06292 0.00001 0.00000 0.09394 0.09395 -0.96897 D13 -1.05086 0.00000 0.00000 0.09849 0.09850 -0.95237 D14 1.03836 0.00000 0.00000 0.10065 0.10065 1.13901 D15 3.13762 0.00000 0.00000 0.09631 0.09632 -3.04925 D16 3.09855 0.00000 0.00000 -0.02139 -0.02139 3.07716 D17 -1.11207 -0.00000 0.00000 -0.02537 -0.02538 -1.13744 D18 1.01351 0.00000 0.00000 -0.02107 -0.02107 0.99244 D19 -1.11214 -0.00000 0.00000 -0.01114 -0.01114 -1.12329 D20 0.96043 -0.00001 0.00000 -0.01513 -0.01513 0.94529 D21 3.08601 -0.00000 0.00000 -0.01083 -0.01083 3.07518 D22 0.96231 0.00000 0.00000 -0.01213 -0.01212 0.95019 D23 3.03488 -0.00000 0.00000 -0.01612 -0.01611 3.01877 D24 -1.12273 0.00000 0.00000 -0.01182 -0.01181 -1.13453 D25 3.03433 0.00000 0.00000 0.05525 0.05524 3.08957 D26 -1.14805 0.00000 0.00000 0.05511 0.05511 -1.09294 D27 0.94687 0.00000 0.00000 0.05417 0.05416 1.00103 D28 1.00298 0.00000 0.00000 0.04938 0.04938 1.05236 D29 3.10379 0.00000 0.00000 0.04924 0.04924 -3.13016 D30 -1.08448 0.00000 0.00000 0.04830 0.04830 -1.03618 D31 -1.07236 0.00000 0.00000 0.05266 0.05267 -1.01969 D32 1.02845 0.00000 0.00000 0.05252 0.05253 1.08098 D33 3.12337 0.00000 0.00000 0.05158 0.05159 -3.10823 D34 -0.17116 0.00006 0.00000 0.05741 0.05724 -0.11392 D35 2.59740 -0.00003 0.00000 -0.01379 -0.01371 2.58369 D36 -1.91618 0.00003 0.00000 0.02340 0.02347 -1.89270 D37 -2.76535 0.00005 0.00000 0.06944 0.06927 -2.69608 D38 0.00321 -0.00005 0.00000 -0.00176 -0.00167 0.00154 D39 1.77282 0.00001 0.00000 0.03543 0.03551 1.80832 D40 -0.06148 -0.00001 0.00000 -0.03674 -0.03673 -0.09821 D41 -2.19615 -0.00000 0.00000 -0.03691 -0.03699 -2.23314 D42 2.07578 -0.00002 0.00000 -0.02526 -0.02518 2.05060 D43 2.03132 0.00004 0.00000 0.02436 0.02420 2.05552 D44 -1.97743 0.00003 0.00000 0.04777 0.04792 -1.92950 D45 2.06576 -0.00002 0.00000 -0.01013 -0.01041 2.05535 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.179592 0.001800 NO RMS Displacement 0.062989 0.001200 NO Predicted change in Energy=-7.277465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035091 0.008221 0.031740 2 6 0 0.086066 0.089785 1.565644 3 6 0 1.222802 -0.235946 2.342121 4 1 0 2.098929 -0.667521 1.874360 5 1 0 1.420655 0.278333 3.273266 6 1 0 -0.548464 0.872151 1.966383 7 6 0 0.485967 1.379815 -0.517265 8 1 0 0.342267 1.432386 -1.600116 9 1 0 -0.087100 2.193652 -0.065225 10 1 0 1.543814 1.558137 -0.306528 11 6 0 0.946924 -1.080864 -0.553070 12 1 0 0.814285 -1.129146 -1.636610 13 1 0 2.004434 -0.871479 -0.371809 14 1 0 0.715538 -2.066419 -0.146317 15 6 0 -1.417085 -0.249339 -0.405655 16 1 0 -1.496726 -0.260466 -1.495903 17 1 0 -1.776861 -1.207149 -0.026068 18 1 0 -2.083842 0.532038 -0.030098 19 5 0 -0.223036 -1.358857 2.525810 20 1 0 0.880211 -1.594825 3.069694 21 1 0 -0.328742 -2.295766 1.802121 22 1 0 -0.959486 -1.093556 3.422374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536916 0.000000 3 C 2.609240 1.414633 0.000000 4 H 2.848035 2.172657 1.082893 0.000000 5 H 3.535568 2.175466 1.081970 1.819790 0.000000 6 H 2.197671 1.084120 2.122838 3.063943 2.436800 7 C 1.544658 2.482460 3.365962 3.537387 4.056480 8 H 2.187591 3.448224 4.370344 4.423511 5.122949 9 H 2.190992 2.667579 3.662527 4.089869 4.133678 10 H 2.189272 2.790361 3.215140 3.165119 3.803681 11 C 1.536082 2.569133 3.028552 2.718526 4.088116 12 H 2.164287 3.502931 4.098170 3.767004 5.143498 13 H 2.194318 2.891001 2.894869 2.257388 3.866450 14 H 2.190626 2.824228 3.130539 2.820252 4.205782 15 C 1.538332 2.502096 3.810440 4.211377 4.676074 16 H 2.179988 3.464242 4.703919 4.945007 5.616617 17 H 2.182576 2.772378 3.943289 4.350238 4.828703 18 H 2.183595 2.729557 4.141391 4.749892 4.822664 19 B 2.855856 1.765227 1.839869 2.508756 2.437377 20 H 3.537393 2.393898 1.579014 1.942676 1.960165 21 H 2.928306 2.432867 2.634719 2.924036 3.442477 22 H 3.701283 2.437401 2.581631 3.454237 2.751252 6 7 8 9 10 6 H 0.000000 7 C 2.737934 0.000000 8 H 3.718492 1.093608 0.000000 9 H 2.467115 1.093195 1.766287 0.000000 10 H 3.164543 1.093275 1.770000 1.766914 0.000000 11 C 3.521094 2.503739 2.788967 3.468379 2.716871 12 H 4.340949 2.766878 2.604915 3.784539 3.085908 13 H 3.876168 2.719416 3.095049 3.723377 2.473756 14 H 3.833588 3.473735 3.807164 4.335783 3.721440 15 C 2.763839 2.507630 2.711135 2.802313 3.470406 16 H 3.764232 2.753057 2.501700 3.171211 3.737220 17 H 3.130864 3.471895 3.733025 3.797667 4.330399 18 H 2.541456 2.749541 3.026811 2.597917 3.780103 19 B 2.322985 4.154915 5.013369 4.399121 4.433143 20 H 3.056858 4.676558 5.591110 5.011584 4.666949 21 H 3.179773 4.421900 5.091619 4.868290 4.775504 22 H 2.480494 4.871104 5.770645 4.871360 5.215621 11 12 13 14 15 11 C 0.000000 12 H 1.092695 0.000000 13 H 1.093172 1.755725 0.000000 14 H 1.091012 1.763294 1.771999 0.000000 15 C 2.510320 2.695983 3.477786 2.813737 0.000000 16 H 2.744706 2.472888 3.727605 3.158633 1.093209 17 H 2.777172 3.051879 3.811876 2.639102 1.091296 18 H 3.472823 3.706690 4.335969 3.821258 1.093690 19 B 3.305388 4.295875 3.687188 2.919217 3.354142 20 H 3.659648 4.729746 3.692025 3.254572 4.377893 21 H 2.941128 3.806886 3.492603 2.222506 3.201036 22 H 4.408936 5.361049 4.819747 4.060508 3.946632 16 17 18 19 20 16 H 0.000000 17 H 1.770621 0.000000 18 H 1.766734 1.766077 0.000000 19 B 4.359234 2.991566 3.683850 0.000000 20 H 5.317425 4.098056 4.787261 1.252456 0.000000 21 H 4.047665 2.573793 3.799195 1.188569 1.886697 22 H 5.017182 3.545808 3.978228 1.190197 1.939108 21 22 21 H 0.000000 22 H 2.113851 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680945 -0.016337 -0.004602 2 6 0 -0.726586 0.120461 -0.606479 3 6 0 -1.754193 0.919570 -0.052733 4 1 0 -1.614352 1.402470 0.906386 5 1 0 -2.486841 1.396032 -0.690598 6 1 0 -0.732610 0.029140 -1.686729 7 6 0 1.557749 1.092035 -0.628055 8 1 0 2.606195 0.965393 -0.343974 9 1 0 1.503473 1.071013 -1.719700 10 1 0 1.233612 2.081906 -0.295883 11 6 0 0.709354 0.133810 1.523860 12 1 0 1.723685 -0.038638 1.891798 13 1 0 0.422766 1.139400 1.842733 14 1 0 0.051621 -0.584686 2.015242 15 6 0 1.259352 -1.386955 -0.396161 16 1 0 2.282664 -1.494965 -0.027011 17 1 0 0.658501 -2.198687 0.017355 18 1 0 1.282080 -1.506613 -1.483048 19 5 0 -2.035422 -0.897962 -0.001671 20 1 0 -2.811837 -0.085422 0.551143 21 1 0 -1.649226 -1.521229 0.933791 22 1 0 -2.652340 -1.340797 -0.918120 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5075332 1.9540556 1.8086879 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.0639556145 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 1.05D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999895 -0.014490 0.000494 -0.000721 Ang= -1.66 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) = -262.555006090 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652142 0.001265829 0.000630991 2 6 -0.005222084 -0.011014167 0.004302020 3 6 -0.000597345 -0.004461040 0.002207121 4 1 -0.000013303 -0.000220591 -0.000217754 5 1 0.000100782 0.001599267 -0.000443172 6 1 0.000786073 0.000821130 0.000280294 7 6 -0.000224153 -0.000015327 -0.000263537 8 1 0.000559698 -0.000148360 -0.000014799 9 1 -0.000340724 -0.000012669 -0.000363158 10 1 -0.000087493 0.000296281 0.000201010 11 6 -0.000273994 -0.000119869 -0.000316227 12 1 0.000063934 0.000148669 -0.000046359 13 1 0.000003227 -0.000099725 0.000389026 14 1 -0.000144282 0.000039295 0.000017376 15 6 -0.000226583 -0.000199967 0.000301346 16 1 0.000020331 0.000241806 -0.000036155 17 1 0.000085486 -0.000047491 -0.000079017 18 1 -0.000019612 -0.000122619 0.000124572 19 5 0.002174166 0.012825053 -0.008106412 20 1 0.002970192 0.000014873 0.001952972 21 1 -0.000284544 0.000016935 -0.000288626 22 1 0.000018086 -0.000807315 -0.000231513 ------------------------------------------------------------------- Cartesian Forces: Max 0.012825053 RMS 0.002607783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033647282 RMS 0.004354951 Search for a saddle point. Step number 19 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08169 0.00205 0.00339 0.00365 0.00652 Eigenvalues --- 0.00858 0.01761 0.02511 0.02888 0.04455 Eigenvalues --- 0.04499 0.04516 0.04587 0.04621 0.04629 Eigenvalues --- 0.04654 0.04712 0.04823 0.05506 0.06162 Eigenvalues --- 0.06708 0.07756 0.08053 0.10783 0.11685 Eigenvalues --- 0.11793 0.11881 0.12355 0.12453 0.13187 Eigenvalues --- 0.13642 0.13948 0.14460 0.14548 0.15207 Eigenvalues --- 0.17376 0.17635 0.18092 0.21460 0.23774 Eigenvalues --- 0.24296 0.25936 0.26250 0.26877 0.28704 Eigenvalues --- 0.31159 0.32765 0.32880 0.32884 0.33080 Eigenvalues --- 0.33207 0.33432 0.33888 0.34098 0.34343 Eigenvalues --- 0.34644 0.35230 0.35971 0.39336 0.68784 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D44 A34 1 0.70136 0.36010 -0.25090 0.23230 0.18147 R5 D35 A15 D37 D39 1 -0.16837 0.15042 -0.13170 -0.12898 -0.12190 RFO step: Lambda0=3.355203207D-03 Lambda=-3.74920581D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04467775 RMS(Int)= 0.00483530 Iteration 2 RMS(Cart)= 0.00737781 RMS(Int)= 0.00010173 Iteration 3 RMS(Cart)= 0.00002997 RMS(Int)= 0.00010063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90435 -0.00061 0.00000 -0.00306 -0.00306 2.90129 R2 2.91898 0.00024 0.00000 0.00051 0.00051 2.91949 R3 2.90277 -0.00020 0.00000 -0.00143 -0.00143 2.90135 R4 2.90703 0.00007 0.00000 0.00063 0.00063 2.90766 R5 2.67327 -0.00137 0.00000 -0.02416 -0.02416 2.64911 R6 2.04869 0.00024 0.00000 0.00070 0.00070 2.04939 R7 2.04637 0.00017 0.00000 -0.00140 -0.00140 2.04497 R8 2.04463 0.00040 0.00000 -0.00026 -0.00026 2.04436 R9 2.98390 -0.01450 0.00000 0.24258 0.24258 3.22649 R10 2.06662 -0.00007 0.00000 -0.00060 -0.00060 2.06602 R11 2.06584 0.00002 0.00000 0.00005 0.00005 2.06589 R12 2.06599 0.00000 0.00000 -0.00030 -0.00030 2.06569 R13 2.06489 0.00003 0.00000 -0.00022 -0.00022 2.06468 R14 2.06580 0.00005 0.00000 -0.00009 -0.00009 2.06571 R15 2.06171 0.00000 0.00000 -0.00002 -0.00002 2.06169 R16 2.06587 0.00003 0.00000 -0.00013 -0.00013 2.06573 R17 2.06225 -0.00001 0.00000 -0.00065 -0.00065 2.06160 R18 2.06677 -0.00003 0.00000 -0.00022 -0.00022 2.06656 R19 2.36680 0.00433 0.00000 -0.02745 -0.02745 2.33935 R20 2.24607 0.00019 0.00000 0.00409 0.00409 2.25016 R21 2.24915 -0.00037 0.00000 0.00215 0.00215 2.25130 A1 1.87331 0.00021 0.00000 -0.00757 -0.00757 1.86574 A2 1.98003 -0.00027 0.00000 -0.00108 -0.00109 1.97894 A3 1.90072 0.00009 0.00000 0.00609 0.00608 1.90680 A4 1.89756 0.00011 0.00000 0.00192 0.00191 1.89948 A5 1.89986 -0.00013 0.00000 -0.00063 -0.00062 1.89924 A6 1.91071 -0.00000 0.00000 0.00109 0.00109 1.91180 A7 2.16789 -0.00012 0.00000 0.01120 0.01114 2.17903 A8 1.96905 0.00029 0.00000 -0.00130 -0.00136 1.96769 A9 2.01927 -0.00052 0.00000 -0.00119 -0.00125 2.01802 A10 2.09994 0.00246 0.00000 0.00980 0.00930 2.10925 A11 2.10583 0.00037 0.00000 0.00099 0.00050 2.10633 A12 1.85119 -0.02017 0.00000 -0.02142 -0.02140 1.82978 A13 1.99679 -0.00060 0.00000 0.01093 0.01047 2.00726 A14 1.60240 0.00742 0.00000 -0.01742 -0.01734 1.58506 A15 1.62300 0.00884 0.00000 -0.01111 -0.01115 1.61185 A16 1.93505 0.00002 0.00000 -0.00389 -0.00389 1.93117 A17 1.94021 -0.00001 0.00000 0.00123 0.00122 1.94143 A18 1.93773 0.00023 0.00000 0.00177 0.00177 1.93950 A19 1.88049 -0.00001 0.00000 0.00002 0.00002 1.88051 A20 1.88616 -0.00020 0.00000 -0.00042 -0.00042 1.88574 A21 1.88188 -0.00005 0.00000 0.00134 0.00133 1.88321 A22 1.91431 0.00000 0.00000 -0.00009 -0.00009 1.91422 A23 1.95553 -0.00011 0.00000 -0.00126 -0.00126 1.95427 A24 1.95264 -0.00018 0.00000 -0.00234 -0.00234 1.95030 A25 1.86535 0.00014 0.00000 0.00262 0.00262 1.86797 A26 1.87973 0.00012 0.00000 0.00177 0.00177 1.88150 A27 1.89270 0.00005 0.00000 -0.00035 -0.00035 1.89235 A28 1.93268 -0.00008 0.00000 -0.00233 -0.00233 1.93034 A29 1.93827 -0.00005 0.00000 0.00070 0.00070 1.93897 A30 1.93718 0.00004 0.00000 0.00055 0.00055 1.93773 A31 1.89014 0.00009 0.00000 0.00089 0.00089 1.89103 A32 1.88106 0.00001 0.00000 0.00008 0.00008 1.88114 A33 1.88244 -0.00000 0.00000 0.00017 0.00017 1.88261 A34 1.76627 0.00055 0.00000 0.02508 0.02522 1.79149 A35 1.83374 -0.00014 0.00000 0.01024 0.01052 1.84426 A36 2.18871 -0.00057 0.00000 -0.03131 -0.03136 2.15735 A37 1.39883 -0.03365 0.00000 -0.09358 -0.09358 1.30525 D1 -1.56762 0.00026 0.00000 -0.02659 -0.02661 -1.59423 D2 1.02849 -0.00057 0.00000 -0.01028 -0.01029 1.01821 D3 0.52894 0.00038 0.00000 -0.03001 -0.03001 0.49893 D4 3.12506 -0.00045 0.00000 -0.01371 -0.01370 3.11136 D5 2.66148 0.00026 0.00000 -0.02491 -0.02491 2.63656 D6 -1.02560 -0.00058 0.00000 -0.00861 -0.00859 -1.03419 D7 -3.00701 -0.00041 0.00000 -0.04422 -0.04422 -3.05124 D8 -0.91564 -0.00042 0.00000 -0.04597 -0.04597 -0.96161 D9 1.17929 -0.00034 0.00000 -0.04228 -0.04228 1.13701 D10 1.12792 -0.00028 0.00000 -0.03945 -0.03945 1.08846 D11 -3.06389 -0.00029 0.00000 -0.04120 -0.04120 -3.10509 D12 -0.96897 -0.00021 0.00000 -0.03751 -0.03751 -1.00648 D13 -0.95237 -0.00027 0.00000 -0.04151 -0.04151 -0.99388 D14 1.13901 -0.00028 0.00000 -0.04327 -0.04326 1.09575 D15 -3.04925 -0.00019 0.00000 -0.03957 -0.03957 -3.08882 D16 3.07716 0.00002 0.00000 0.01928 0.01928 3.09644 D17 -1.13744 0.00014 0.00000 0.02170 0.02169 -1.11575 D18 0.99244 -0.00002 0.00000 0.01862 0.01862 1.01106 D19 -1.12329 0.00019 0.00000 0.01038 0.01038 -1.11291 D20 0.94529 0.00031 0.00000 0.01280 0.01279 0.95809 D21 3.07518 0.00016 0.00000 0.00972 0.00972 3.08489 D22 0.95019 0.00010 0.00000 0.01138 0.01139 0.96158 D23 3.01877 0.00022 0.00000 0.01380 0.01380 3.03257 D24 -1.13453 0.00006 0.00000 0.01072 0.01073 -1.12381 D25 3.08957 0.00004 0.00000 -0.02499 -0.02500 3.06458 D26 -1.09294 0.00007 0.00000 -0.02496 -0.02496 -1.11791 D27 1.00103 0.00006 0.00000 -0.02391 -0.02392 0.97712 D28 1.05236 -0.00019 0.00000 -0.01898 -0.01898 1.03338 D29 -3.13016 -0.00016 0.00000 -0.01895 -0.01895 3.13408 D30 -1.03618 -0.00017 0.00000 -0.01790 -0.01790 -1.05409 D31 -1.01969 -0.00024 0.00000 -0.02157 -0.02156 -1.04126 D32 1.08098 -0.00021 0.00000 -0.02154 -0.02153 1.05944 D33 -3.10823 -0.00022 0.00000 -0.02049 -0.02049 -3.12872 D34 -0.11392 -0.00345 0.00000 -0.04345 -0.04357 -0.15749 D35 2.58369 0.00222 0.00000 0.01592 0.01599 2.59968 D36 -1.89270 -0.00033 0.00000 -0.01199 -0.01193 -1.90463 D37 -2.69608 -0.00282 0.00000 -0.06029 -0.06041 -2.75649 D38 0.00154 0.00284 0.00000 -0.00092 -0.00086 0.00068 D39 1.80832 0.00029 0.00000 -0.02883 -0.02878 1.77955 D40 -0.09821 0.00180 0.00000 0.02188 0.02193 -0.07629 D41 -2.23314 0.00094 0.00000 0.02244 0.02234 -2.21080 D42 2.05060 0.00049 0.00000 0.01338 0.01344 2.06404 D43 2.05552 -0.00070 0.00000 -0.01108 -0.01128 2.04424 D44 -1.92950 -0.00113 0.00000 -0.02852 -0.02832 -1.95782 D45 2.05535 -0.00004 0.00000 0.01802 0.01773 2.07309 Item Value Threshold Converged? Maximum Force 0.033647 0.000450 NO RMS Force 0.004355 0.000300 NO Maximum Displacement 0.161588 0.001800 NO RMS Displacement 0.043095 0.001200 NO Predicted change in Energy=-2.550151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042213 0.005743 0.033776 2 6 0 0.119003 0.096234 1.564479 3 6 0 1.244901 -0.235286 2.331048 4 1 0 2.100209 -0.720824 1.879657 5 1 0 1.447829 0.274884 3.263198 6 1 0 -0.510049 0.881012 1.970113 7 6 0 0.469690 1.383384 -0.519549 8 1 0 0.349637 1.416710 -1.605717 9 1 0 -0.136191 2.186947 -0.092543 10 1 0 1.517227 1.593118 -0.288066 11 6 0 0.959461 -1.073007 -0.559679 12 1 0 0.823441 -1.116339 -1.642893 13 1 0 2.015538 -0.857032 -0.378075 14 1 0 0.735180 -2.061270 -0.155552 15 6 0 -1.412579 -0.267996 -0.385907 16 1 0 -1.506852 -0.259256 -1.474938 17 1 0 -1.750929 -1.238345 -0.019693 18 1 0 -2.086389 0.494989 0.013770 19 5 0 -0.203026 -1.332604 2.525115 20 1 0 0.817370 -1.680334 3.133677 21 1 0 -0.369758 -2.230707 1.761268 22 1 0 -0.990285 -1.026834 3.365361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535298 0.000000 3 C 2.604229 1.401849 0.000000 4 H 2.858413 2.166125 1.082151 0.000000 5 H 3.532331 2.164103 1.081830 1.825162 0.000000 6 H 2.195562 1.084491 2.110982 3.063903 2.423375 7 C 1.544927 2.474452 3.368523 3.583639 4.061367 8 H 2.184782 3.441946 4.362190 4.447627 5.120168 9 H 2.192130 2.679911 3.694376 4.164875 4.174458 10 H 2.190663 2.761814 3.205772 3.223851 3.788671 11 C 1.535328 2.566231 3.023169 2.715824 4.082854 12 H 2.163470 3.500543 4.092198 3.767616 5.137615 13 H 2.192718 2.877339 2.884405 2.263421 3.855177 14 H 2.188285 2.827190 3.126853 2.793238 4.201587 15 C 1.538665 2.506475 3.800673 4.204464 4.668257 16 H 2.178542 3.465232 4.696621 4.947448 5.609401 17 H 2.183111 2.790581 3.937906 4.325115 4.826933 18 H 2.184196 2.725336 4.123175 4.742082 4.806030 19 B 2.838677 1.751600 1.827091 2.468964 2.419526 20 H 3.612909 2.471091 1.707384 2.034429 2.058429 21 H 2.855811 2.385847 2.629349 2.897326 3.440552 22 H 3.637545 2.394781 2.586969 3.442689 2.765738 6 7 8 9 10 6 H 0.000000 7 C 2.722257 0.000000 8 H 3.716530 1.093290 0.000000 9 H 2.469774 1.093224 1.766066 0.000000 10 H 3.117100 1.093118 1.769348 1.767668 0.000000 11 C 3.518167 2.505063 2.768532 3.470730 2.737353 12 H 4.338366 2.763269 2.577249 3.773086 3.107741 13 H 3.861784 2.725642 3.074449 3.738619 2.501929 14 H 3.837457 3.473992 3.787871 4.337119 3.739480 15 C 2.772294 2.507559 2.726092 2.782441 3.472331 16 H 3.763271 2.741852 2.504499 3.126282 3.739654 17 H 3.160821 3.471954 3.738605 3.787520 4.332441 18 H 2.541878 2.758118 3.067006 2.584047 3.779291 19 B 2.302692 4.135108 4.992789 4.386780 4.408300 20 H 3.110694 4.780513 5.680872 5.125781 4.786816 21 H 3.121873 4.355278 5.015752 4.796543 4.730974 22 H 2.411892 4.799292 5.698940 4.797391 5.147746 11 12 13 14 15 11 C 0.000000 12 H 1.092580 0.000000 13 H 1.093126 1.757299 0.000000 14 H 1.091001 1.764331 1.771728 0.000000 15 C 2.510939 2.701756 3.478364 2.807449 0.000000 16 H 2.753650 2.488587 3.737336 3.164608 1.093139 17 H 2.768597 3.045824 3.802645 2.622290 1.090949 18 H 3.473421 3.715914 4.336739 3.811087 1.093575 19 B 3.306769 4.297987 3.684659 2.932092 3.327231 20 H 3.745653 4.809755 3.800767 3.312234 4.399414 21 H 2.914427 3.775427 3.486174 2.218963 3.090319 22 H 4.382874 5.327309 4.803865 4.055135 3.850479 16 17 18 19 20 16 H 0.000000 17 H 1.770855 0.000000 18 H 1.766635 1.765814 0.000000 19 B 4.341943 2.980090 3.632356 0.000000 20 H 5.353579 4.090874 4.785151 1.237930 0.000000 21 H 3.956341 2.462567 3.664695 1.190735 1.896230 22 H 4.927932 3.475904 3.840645 1.191338 1.936067 21 22 21 H 0.000000 22 H 2.099399 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677796 -0.014869 -0.002137 2 6 0 -0.729456 0.132050 -0.598119 3 6 0 -1.751834 0.921248 -0.053060 4 1 0 -1.643094 1.372795 0.924351 5 1 0 -2.490405 1.386465 -0.692156 6 1 0 -0.740114 0.030854 -1.677826 7 6 0 1.558641 1.072285 -0.657124 8 1 0 2.600459 0.964997 -0.343458 9 1 0 1.529990 1.001182 -1.747657 10 1 0 1.222028 2.073783 -0.376768 11 6 0 0.716300 0.167798 1.521799 12 1 0 1.733561 0.006004 1.886123 13 1 0 0.426511 1.178754 1.819985 14 1 0 0.062866 -0.542412 2.030632 15 6 0 1.242189 -1.398481 -0.368974 16 1 0 2.274097 -1.497257 -0.022043 17 1 0 0.650345 -2.196177 0.082214 18 1 0 1.238125 -1.549260 -1.452098 19 5 0 -2.024353 -0.884626 -0.000026 20 1 0 -2.886070 -0.196616 0.562608 21 1 0 -1.573685 -1.523580 0.898021 22 1 0 -2.564658 -1.366588 -0.946106 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5116722 1.9630801 1.8179273 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5143178587 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.89D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999970 0.007713 -0.000719 -0.000331 Ang= 0.89 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) = -262.555273517 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0053 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 0.000149976 0.000421564 0.000041150 2 6 -0.000287501 -0.000920224 -0.000162067 3 6 0.000430025 0.000090389 -0.000407535 4 1 -0.000214815 -0.000177472 -0.000043113 5 1 -0.000217122 -0.000053111 -0.000019023 6 1 0.000259452 0.000225865 -0.000032859 7 6 -0.000126850 -0.000067353 -0.000140118 8 1 0.000251114 -0.000066028 -0.000030814 9 1 -0.000171290 -0.000020146 -0.000192175 10 1 -0.000069010 0.000106406 0.000204397 11 6 -0.000055640 0.000053479 -0.000098496 12 1 0.000030451 0.000024649 0.000005275 13 1 0.000006482 -0.000052239 0.000137587 14 1 -0.000062901 -0.000039669 -0.000009813 15 6 -0.000010891 -0.000009243 0.000199119 16 1 -0.000002907 0.000102831 0.000001917 17 1 0.000042970 -0.000042056 -0.000072009 18 1 -0.000010751 -0.000034927 0.000079262 19 5 -0.000273369 0.001310474 -0.000192648 20 1 0.000333282 -0.000242747 0.000585931 21 1 0.000122850 0.000034213 -0.000079840 22 1 -0.000123555 -0.000644657 0.000225872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310474 RMS 0.000274072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036928 RMS 0.000177952 Search for a saddle point. Step number 20 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 11 12 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08264 0.00214 0.00333 0.00375 0.00754 Eigenvalues --- 0.00795 0.01749 0.02486 0.02888 0.04454 Eigenvalues --- 0.04499 0.04515 0.04583 0.04622 0.04630 Eigenvalues --- 0.04657 0.04713 0.04820 0.05504 0.06092 Eigenvalues --- 0.06711 0.07754 0.08049 0.10770 0.11658 Eigenvalues --- 0.11792 0.11881 0.12354 0.12452 0.13161 Eigenvalues --- 0.13616 0.13948 0.14463 0.14547 0.15208 Eigenvalues --- 0.17378 0.17633 0.18098 0.21439 0.23775 Eigenvalues --- 0.24296 0.25939 0.26249 0.26878 0.28831 Eigenvalues --- 0.31165 0.32766 0.32880 0.32884 0.33080 Eigenvalues --- 0.33208 0.33432 0.33888 0.34098 0.34345 Eigenvalues --- 0.34645 0.35230 0.35975 0.39361 0.69069 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D44 A34 1 0.70072 0.36470 -0.24442 0.23087 0.17671 R5 D35 A15 A35 D37 1 -0.16936 0.15577 -0.12718 0.12642 -0.12473 RFO step: Lambda0=6.583368760D-06 Lambda=-1.50446431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01998361 RMS(Int)= 0.00041328 Iteration 2 RMS(Cart)= 0.00043535 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90129 -0.00015 0.00000 -0.00130 -0.00130 2.89999 R2 2.91949 -0.00002 0.00000 -0.00056 -0.00056 2.91893 R3 2.90135 -0.00005 0.00000 -0.00029 -0.00029 2.90106 R4 2.90766 -0.00008 0.00000 -0.00037 -0.00037 2.90729 R5 2.64911 0.00001 0.00000 -0.00184 -0.00184 2.64727 R6 2.04939 0.00000 0.00000 0.00044 0.00044 2.04983 R7 2.04497 -0.00007 0.00000 -0.00072 -0.00072 2.04425 R8 2.04436 -0.00008 0.00000 -0.00059 -0.00059 2.04378 R9 3.22649 -0.00015 0.00000 0.02444 0.02444 3.25093 R10 2.06602 0.00000 0.00000 -0.00011 -0.00011 2.06591 R11 2.06589 0.00001 0.00000 0.00009 0.00009 2.06599 R12 2.06569 -0.00000 0.00000 0.00002 0.00002 2.06571 R13 2.06468 -0.00001 0.00000 -0.00017 -0.00017 2.06450 R14 2.06571 0.00002 0.00000 0.00010 0.00010 2.06581 R15 2.06169 0.00004 0.00000 0.00037 0.00037 2.06206 R16 2.06573 -0.00000 0.00000 0.00012 0.00012 2.06585 R17 2.06160 -0.00000 0.00000 -0.00012 -0.00012 2.06148 R18 2.06656 0.00001 0.00000 -0.00005 -0.00005 2.06650 R19 2.33935 0.00045 0.00000 0.00246 0.00246 2.34181 R20 2.25016 0.00001 0.00000 0.00080 0.00080 2.25097 R21 2.25130 0.00008 0.00000 0.00065 0.00065 2.25195 A1 1.86574 0.00009 0.00000 0.00025 0.00025 1.86599 A2 1.97894 -0.00014 0.00000 -0.00238 -0.00238 1.97656 A3 1.90680 0.00003 0.00000 0.00138 0.00138 1.90818 A4 1.89948 0.00004 0.00000 0.00099 0.00099 1.90047 A5 1.89924 -0.00008 0.00000 -0.00052 -0.00052 1.89872 A6 1.91180 0.00005 0.00000 0.00032 0.00032 1.91212 A7 2.17903 -0.00022 0.00000 0.00019 0.00019 2.17922 A8 1.96769 0.00007 0.00000 -0.00031 -0.00032 1.96737 A9 2.01802 0.00002 0.00000 -0.00265 -0.00265 2.01537 A10 2.10925 -0.00021 0.00000 0.00099 0.00098 2.11022 A11 2.10633 0.00006 0.00000 -0.00155 -0.00157 2.10476 A12 1.82978 0.00015 0.00000 -0.00056 -0.00056 1.82922 A13 2.00726 0.00019 0.00000 0.00472 0.00469 2.01195 A14 1.58506 -0.00009 0.00000 -0.00436 -0.00436 1.58070 A15 1.61185 -0.00015 0.00000 -0.00604 -0.00604 1.60581 A16 1.93117 0.00003 0.00000 -0.00055 -0.00055 1.93062 A17 1.94143 -0.00000 0.00000 -0.00019 -0.00019 1.94124 A18 1.93950 -0.00000 0.00000 0.00055 0.00055 1.94005 A19 1.88051 -0.00001 0.00000 0.00015 0.00015 1.88066 A20 1.88574 -0.00002 0.00000 -0.00017 -0.00017 1.88558 A21 1.88321 0.00000 0.00000 0.00021 0.00021 1.88343 A22 1.91422 0.00003 0.00000 0.00072 0.00072 1.91494 A23 1.95427 -0.00002 0.00000 -0.00010 -0.00010 1.95417 A24 1.95030 -0.00005 0.00000 -0.00129 -0.00129 1.94901 A25 1.86797 0.00004 0.00000 0.00125 0.00125 1.86922 A26 1.88150 0.00001 0.00000 0.00011 0.00011 1.88161 A27 1.89235 0.00000 0.00000 -0.00058 -0.00058 1.89177 A28 1.93034 -0.00002 0.00000 -0.00021 -0.00021 1.93014 A29 1.93897 -0.00001 0.00000 0.00006 0.00006 1.93904 A30 1.93773 -0.00001 0.00000 -0.00026 -0.00026 1.93747 A31 1.89103 0.00002 0.00000 0.00017 0.00017 1.89119 A32 1.88114 0.00001 0.00000 0.00011 0.00011 1.88126 A33 1.88261 0.00001 0.00000 0.00014 0.00014 1.88275 A34 1.79149 -0.00000 0.00000 -0.00100 -0.00101 1.79048 A35 1.84426 -0.00018 0.00000 -0.00176 -0.00178 1.84248 A36 2.15735 -0.00021 0.00000 -0.00586 -0.00587 2.15149 A37 1.30525 -0.00049 0.00000 -0.00993 -0.00993 1.29533 D1 -1.59423 0.00003 0.00000 -0.00845 -0.00845 -1.60268 D2 1.01821 -0.00020 0.00000 -0.01498 -0.01498 1.00322 D3 0.49893 0.00006 0.00000 -0.00848 -0.00847 0.49046 D4 3.11136 -0.00017 0.00000 -0.01501 -0.01501 3.09635 D5 2.63656 0.00006 0.00000 -0.00869 -0.00869 2.62787 D6 -1.03419 -0.00018 0.00000 -0.01522 -0.01522 -1.04942 D7 -3.05124 -0.00021 0.00000 -0.05379 -0.05379 -3.10503 D8 -0.96161 -0.00021 0.00000 -0.05409 -0.05409 -1.01570 D9 1.13701 -0.00021 0.00000 -0.05359 -0.05359 1.08342 D10 1.08846 -0.00012 0.00000 -0.05165 -0.05165 1.03681 D11 -3.10509 -0.00012 0.00000 -0.05195 -0.05195 3.12614 D12 -1.00648 -0.00012 0.00000 -0.05144 -0.05144 -1.05792 D13 -0.99388 -0.00016 0.00000 -0.05231 -0.05231 -1.04619 D14 1.09575 -0.00016 0.00000 -0.05261 -0.05261 1.04314 D15 -3.08882 -0.00016 0.00000 -0.05210 -0.05210 -3.14092 D16 3.09644 0.00001 0.00000 0.00457 0.00457 3.10101 D17 -1.11575 0.00006 0.00000 0.00654 0.00654 -1.10921 D18 1.01106 0.00002 0.00000 0.00478 0.00478 1.01584 D19 -1.11291 0.00006 0.00000 0.00407 0.00407 -1.10884 D20 0.95809 0.00011 0.00000 0.00603 0.00603 0.96412 D21 3.08489 0.00007 0.00000 0.00428 0.00428 3.08917 D22 0.96158 0.00002 0.00000 0.00421 0.00421 0.96579 D23 3.03257 0.00007 0.00000 0.00618 0.00618 3.03875 D24 -1.12381 0.00003 0.00000 0.00442 0.00442 -1.11939 D25 3.06458 0.00000 0.00000 -0.01848 -0.01848 3.04610 D26 -1.11791 0.00001 0.00000 -0.01837 -0.01837 -1.13627 D27 0.97712 0.00001 0.00000 -0.01832 -0.01832 0.95879 D28 1.03338 -0.00008 0.00000 -0.01924 -0.01924 1.01413 D29 3.13408 -0.00008 0.00000 -0.01913 -0.01913 3.11495 D30 -1.05409 -0.00007 0.00000 -0.01909 -0.01909 -1.07317 D31 -1.04126 -0.00012 0.00000 -0.02032 -0.02032 -1.06158 D32 1.05944 -0.00011 0.00000 -0.02021 -0.02021 1.03923 D33 -3.12872 -0.00011 0.00000 -0.02017 -0.02017 3.13430 D34 -0.15749 -0.00027 0.00000 -0.01324 -0.01324 -0.17073 D35 2.59968 -0.00011 0.00000 0.00048 0.00048 2.60017 D36 -1.90463 -0.00018 0.00000 -0.00792 -0.00791 -1.91255 D37 -2.75649 -0.00004 0.00000 -0.00720 -0.00720 -2.76370 D38 0.00068 0.00012 0.00000 0.00653 0.00653 0.00720 D39 1.77955 0.00005 0.00000 -0.00187 -0.00187 1.77767 D40 -0.07629 -0.00030 0.00000 0.00627 0.00627 -0.07002 D41 -2.21080 -0.00008 0.00000 0.00673 0.00674 -2.20406 D42 2.06404 -0.00026 0.00000 0.00245 0.00244 2.06648 D43 2.04424 -0.00069 0.00000 -0.01487 -0.01487 2.02937 D44 -1.95782 -0.00104 0.00000 -0.02323 -0.02323 -1.98106 D45 2.07309 -0.00038 0.00000 -0.00690 -0.00689 2.06620 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.079540 0.001800 NO RMS Displacement 0.019975 0.001200 NO Predicted change in Energy=-7.429650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042430 0.006985 0.033461 2 6 0 0.126143 0.097708 1.563096 3 6 0 1.251913 -0.241069 2.324886 4 1 0 2.097140 -0.743662 1.874094 5 1 0 1.460428 0.268710 3.255655 6 1 0 -0.490896 0.891568 1.970123 7 6 0 0.465354 1.384745 -0.522230 8 1 0 0.391728 1.399014 -1.612886 9 1 0 -0.175027 2.181465 -0.134421 10 1 0 1.497408 1.620223 -0.249578 11 6 0 0.959460 -1.071337 -0.560710 12 1 0 0.824171 -1.114270 -1.643938 13 1 0 2.015487 -0.856661 -0.376957 14 1 0 0.733693 -2.059553 -0.156773 15 6 0 -1.413096 -0.269068 -0.381422 16 1 0 -1.514449 -0.241754 -1.469571 17 1 0 -1.742663 -1.247850 -0.030130 18 1 0 -2.089005 0.482418 0.036022 19 5 0 -0.203917 -1.324635 2.529570 20 1 0 0.808531 -1.686386 3.145836 21 1 0 -0.370979 -2.216875 1.758296 22 1 0 -0.998215 -1.026531 3.366426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534608 0.000000 3 C 2.602885 1.400876 0.000000 4 H 2.858887 2.165515 1.081768 0.000000 5 H 3.530121 2.162017 1.081520 1.827296 0.000000 6 H 2.194900 1.084722 2.108579 3.062863 2.418307 7 C 1.544630 2.473886 3.371648 3.596555 4.063019 8 H 2.184082 3.442498 4.351533 4.433793 5.111008 9 H 2.191766 2.704499 3.735374 4.213460 4.222081 10 H 2.190802 2.735728 3.186305 3.233824 3.756942 11 C 1.535174 2.563520 3.016876 2.707389 4.075701 12 H 2.163793 3.498743 4.086198 3.759568 5.130641 13 H 2.192551 2.871279 2.874361 2.255363 3.843230 14 H 2.187376 2.825039 3.119947 2.777585 4.194475 15 C 1.538469 2.506976 3.798310 4.199327 4.666334 16 H 2.178267 3.464656 4.695813 4.947280 5.606980 17 H 2.182937 2.800238 3.940456 4.315595 4.832819 18 H 2.183818 2.717874 4.113887 4.733455 4.796893 19 B 2.839800 1.751021 1.826323 2.462122 2.415781 20 H 3.625092 2.480667 1.720316 2.041218 2.063839 21 H 2.844559 2.375400 2.618895 2.876695 3.431366 22 H 3.641394 2.404182 2.600929 3.447941 2.781159 6 7 8 9 10 6 H 0.000000 7 C 2.714675 0.000000 8 H 3.724846 1.093232 0.000000 9 H 2.488517 1.093273 1.766154 0.000000 10 H 3.067795 1.093126 1.769201 1.767850 0.000000 11 C 3.515913 2.505586 2.744454 3.471240 2.762370 12 H 4.337537 2.762618 2.550405 3.760174 3.142442 13 H 3.853186 2.729087 3.041740 3.753317 2.533690 14 H 3.838284 3.474012 3.768142 4.337339 3.759339 15 C 2.779801 2.506691 2.748888 2.756617 3.472440 16 H 3.763453 2.731771 2.519160 3.073868 3.745213 17 H 3.185129 3.471032 3.750551 3.772077 4.332674 18 H 2.542067 2.765970 3.116582 2.564980 3.773398 19 B 2.303670 4.135475 4.993296 4.403457 4.392080 20 H 3.117155 4.796282 5.686726 5.166019 4.789264 21 H 3.117959 4.344182 5.002124 4.792304 4.716540 22 H 2.426136 4.803949 5.710407 4.819212 5.129223 11 12 13 14 15 11 C 0.000000 12 H 1.092488 0.000000 13 H 1.093181 1.758078 0.000000 14 H 1.091196 1.764485 1.771561 0.000000 15 C 2.510936 2.704381 3.478572 2.804462 0.000000 16 H 2.763053 2.502165 3.745979 3.175212 1.093200 17 H 2.759373 3.034939 3.794339 2.609069 1.090888 18 H 3.473238 3.722670 4.337112 3.803474 1.093547 19 B 3.311713 4.303417 3.686822 2.938649 3.324186 20 H 3.760260 4.823847 3.815135 3.324468 4.402950 21 H 2.908628 3.770852 3.479182 2.216425 3.075444 22 H 4.388268 5.332217 4.808760 4.059504 3.846068 16 17 18 19 20 16 H 0.000000 17 H 1.770961 0.000000 18 H 1.766735 1.765831 0.000000 19 B 4.345487 2.987591 3.610648 0.000000 20 H 5.365182 4.097276 4.771831 1.239233 0.000000 21 H 3.953195 2.453364 3.633735 1.191161 1.896821 22 H 4.926381 3.484218 3.815539 1.191680 1.936079 21 22 21 H 0.000000 22 H 2.096765 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678151 -0.014952 -0.001879 2 6 0 -0.728411 0.131904 -0.597729 3 6 0 -1.749479 0.922506 -0.054752 4 1 0 -1.646420 1.366328 0.926381 5 1 0 -2.486968 1.385754 -0.695998 6 1 0 -0.738017 0.034851 -1.678057 7 6 0 1.563012 1.061719 -0.667974 8 1 0 2.593965 0.986884 -0.312036 9 1 0 1.576412 0.946011 -1.755024 10 1 0 1.198872 2.067191 -0.441360 11 6 0 0.715257 0.183096 1.520014 12 1 0 1.731994 0.025834 1.887499 13 1 0 0.422617 1.196310 1.807769 14 1 0 0.061542 -0.523204 2.034315 15 6 0 1.238018 -1.403935 -0.354246 16 1 0 2.275883 -1.495372 -0.023246 17 1 0 0.655059 -2.194328 0.120595 18 1 0 1.215708 -1.573158 -1.434390 19 5 0 -2.026047 -0.882000 -0.002570 20 1 0 -2.898843 -0.202384 0.556044 21 1 0 -1.567843 -1.509178 0.900515 22 1 0 -2.563012 -1.383571 -0.940759 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5142686 1.9631399 1.8181938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5626417598 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.79D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004637 0.000522 0.000486 Ang= 0.54 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) = -262.555335063 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0053 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 -0.000034362 -0.000128918 -0.000070777 2 6 -0.000011341 0.000501528 0.000178035 3 6 -0.000063778 0.000202163 0.000316927 4 1 0.000085077 0.000005718 0.000045789 5 1 0.000223288 0.000153195 -0.000040996 6 1 0.000026860 0.000023054 -0.000008949 7 6 0.000044013 0.000022299 0.000022447 8 1 -0.000003177 -0.000015692 -0.000001905 9 1 -0.000004413 -0.000007844 -0.000002803 10 1 0.000001175 -0.000005134 0.000005807 11 6 -0.000013367 -0.000049276 -0.000023471 12 1 0.000018434 0.000021743 -0.000010761 13 1 -0.000009032 0.000013541 -0.000049422 14 1 0.000024120 0.000037421 -0.000040119 15 6 -0.000016398 -0.000027757 -0.000003149 16 1 -0.000016755 0.000026477 0.000000875 17 1 0.000002406 -0.000028147 -0.000033031 18 1 -0.000002331 -0.000034299 0.000022701 19 5 0.000119334 -0.000898560 -0.000243790 20 1 -0.000422363 0.000090782 -0.000262023 21 1 -0.000116647 -0.000210604 0.000239569 22 1 0.000169256 0.000308311 -0.000040956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898560 RMS 0.000171169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298611 RMS 0.000193012 Search for a saddle point. Step number 21 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 10 11 12 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08565 0.00191 0.00271 0.00333 0.00574 Eigenvalues --- 0.00810 0.01952 0.02471 0.03032 0.04452 Eigenvalues --- 0.04502 0.04521 0.04591 0.04622 0.04629 Eigenvalues --- 0.04667 0.04712 0.04825 0.05509 0.06432 Eigenvalues --- 0.06722 0.07831 0.08049 0.10789 0.11672 Eigenvalues --- 0.11792 0.11881 0.12357 0.12453 0.13258 Eigenvalues --- 0.13632 0.13950 0.14466 0.14548 0.15212 Eigenvalues --- 0.17406 0.17636 0.18106 0.21476 0.23776 Eigenvalues --- 0.24296 0.25961 0.26254 0.26877 0.28967 Eigenvalues --- 0.31183 0.32766 0.32880 0.32884 0.33080 Eigenvalues --- 0.33208 0.33432 0.33888 0.34098 0.34346 Eigenvalues --- 0.34646 0.35231 0.35978 0.39409 0.70421 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D44 R5 1 0.71895 0.35531 -0.24063 0.22471 -0.16663 A34 D35 A35 D37 D6 1 0.15714 0.15265 0.13938 -0.12829 0.12350 RFO step: Lambda0=4.445923553D-06 Lambda=-2.59193602D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00574333 RMS(Int)= 0.00002552 Iteration 2 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89999 0.00019 0.00000 0.00078 0.00078 2.90077 R2 2.91893 -0.00000 0.00000 0.00007 0.00007 2.91900 R3 2.90106 0.00004 0.00000 0.00003 0.00003 2.90109 R4 2.90729 0.00005 0.00000 0.00015 0.00015 2.90744 R5 2.64727 0.00009 0.00000 0.00099 0.00099 2.64826 R6 2.04983 -0.00000 0.00000 -0.00011 -0.00011 2.04971 R7 2.04425 0.00005 0.00000 0.00031 0.00031 2.04456 R8 2.04378 0.00008 0.00000 0.00036 0.00036 2.04414 R9 3.25093 0.00052 0.00000 -0.01009 -0.01009 3.24083 R10 2.06591 0.00000 0.00000 0.00002 0.00002 2.06592 R11 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R12 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R13 2.06450 0.00001 0.00000 0.00004 0.00004 2.06454 R14 2.06581 -0.00002 0.00000 -0.00001 -0.00001 2.06581 R15 2.06206 -0.00005 0.00000 -0.00006 -0.00006 2.06200 R16 2.06585 0.00000 0.00000 0.00005 0.00005 2.06590 R17 2.06148 0.00001 0.00000 0.00005 0.00005 2.06153 R18 2.06650 -0.00001 0.00000 -0.00008 -0.00008 2.06643 R19 2.34181 -0.00035 0.00000 -0.00163 -0.00163 2.34018 R20 2.25097 0.00002 0.00000 -0.00017 -0.00017 2.25080 R21 2.25195 -0.00006 0.00000 -0.00025 -0.00025 2.25170 A1 1.86599 -0.00008 0.00000 -0.00026 -0.00026 1.86573 A2 1.97656 0.00015 0.00000 0.00095 0.00095 1.97751 A3 1.90818 -0.00004 0.00000 -0.00025 -0.00025 1.90793 A4 1.90047 -0.00007 0.00000 -0.00039 -0.00039 1.90007 A5 1.89872 0.00009 0.00000 0.00033 0.00033 1.89905 A6 1.91212 -0.00006 0.00000 -0.00038 -0.00038 1.91174 A7 2.17922 0.00018 0.00000 0.00029 0.00029 2.17951 A8 1.96737 -0.00010 0.00000 -0.00058 -0.00058 1.96679 A9 2.01537 -0.00006 0.00000 0.00010 0.00010 2.01547 A10 2.11022 0.00018 0.00000 -0.00037 -0.00038 2.10985 A11 2.10476 -0.00014 0.00000 0.00106 0.00106 2.10581 A12 1.82922 0.00026 0.00000 -0.00037 -0.00037 1.82886 A13 2.01195 -0.00010 0.00000 -0.00231 -0.00232 2.00963 A14 1.58070 -0.00013 0.00000 0.00336 0.00336 1.58406 A15 1.60581 0.00004 0.00000 0.00143 0.00143 1.60723 A16 1.93062 -0.00002 0.00000 0.00001 0.00001 1.93063 A17 1.94124 -0.00000 0.00000 -0.00009 -0.00009 1.94114 A18 1.94005 -0.00001 0.00000 -0.00014 -0.00014 1.93991 A19 1.88066 0.00001 0.00000 0.00006 0.00006 1.88072 A20 1.88558 0.00001 0.00000 0.00010 0.00010 1.88568 A21 1.88343 0.00001 0.00000 0.00007 0.00007 1.88350 A22 1.91494 -0.00002 0.00000 -0.00032 -0.00032 1.91462 A23 1.95417 0.00001 0.00000 0.00002 0.00002 1.95419 A24 1.94901 0.00005 0.00000 0.00043 0.00043 1.94944 A25 1.86922 -0.00002 0.00000 -0.00041 -0.00041 1.86881 A26 1.88161 -0.00000 0.00000 -0.00004 -0.00004 1.88157 A27 1.89177 -0.00000 0.00000 0.00029 0.00029 1.89205 A28 1.93014 0.00001 0.00000 0.00015 0.00015 1.93029 A29 1.93904 0.00001 0.00000 -0.00008 -0.00008 1.93896 A30 1.93747 0.00001 0.00000 0.00012 0.00012 1.93759 A31 1.89119 -0.00001 0.00000 -0.00007 -0.00007 1.89112 A32 1.88126 -0.00001 0.00000 0.00005 0.00005 1.88131 A33 1.88275 -0.00001 0.00000 -0.00018 -0.00018 1.88257 A34 1.79048 -0.00016 0.00000 0.00165 0.00165 1.79213 A35 1.84248 0.00004 0.00000 -0.00362 -0.00362 1.83886 A36 2.15149 0.00005 0.00000 0.00287 0.00287 2.15436 A37 1.29533 0.00130 0.00000 0.00516 0.00516 1.30048 D1 -1.60268 -0.00003 0.00000 -0.00436 -0.00436 -1.60703 D2 1.00322 -0.00001 0.00000 -0.00473 -0.00473 0.99849 D3 0.49046 -0.00007 0.00000 -0.00446 -0.00446 0.48600 D4 3.09635 -0.00005 0.00000 -0.00483 -0.00483 3.09152 D5 2.62787 -0.00007 0.00000 -0.00448 -0.00448 2.62339 D6 -1.04942 -0.00005 0.00000 -0.00485 -0.00485 -1.05427 D7 -3.10503 0.00004 0.00000 -0.00695 -0.00695 -3.11198 D8 -1.01570 0.00004 0.00000 -0.00693 -0.00693 -1.02264 D9 1.08342 0.00005 0.00000 -0.00700 -0.00700 1.07642 D10 1.03681 -0.00005 0.00000 -0.00771 -0.00771 1.02910 D11 3.12614 -0.00005 0.00000 -0.00769 -0.00769 3.11845 D12 -1.05792 -0.00005 0.00000 -0.00775 -0.00775 -1.06568 D13 -1.04619 0.00000 0.00000 -0.00722 -0.00722 -1.05340 D14 1.04314 -0.00000 0.00000 -0.00720 -0.00720 1.03594 D15 -3.14092 0.00000 0.00000 -0.00726 -0.00726 3.13500 D16 3.10101 0.00004 0.00000 -0.00072 -0.00072 3.10030 D17 -1.10921 -0.00001 0.00000 -0.00143 -0.00143 -1.11064 D18 1.01584 0.00003 0.00000 -0.00073 -0.00073 1.01511 D19 -1.10884 -0.00002 0.00000 -0.00072 -0.00072 -1.10956 D20 0.96412 -0.00006 0.00000 -0.00143 -0.00143 0.96269 D21 3.08917 -0.00002 0.00000 -0.00073 -0.00073 3.08844 D22 0.96579 0.00002 0.00000 -0.00077 -0.00077 0.96502 D23 3.03875 -0.00002 0.00000 -0.00148 -0.00148 3.03727 D24 -1.11939 0.00001 0.00000 -0.00079 -0.00079 -1.12017 D25 3.04610 -0.00009 0.00000 -0.01001 -0.01001 3.03608 D26 -1.13627 -0.00009 0.00000 -0.01005 -0.01005 -1.14633 D27 0.95879 -0.00009 0.00000 -0.01026 -0.01026 0.94854 D28 1.01413 -0.00002 0.00000 -0.00975 -0.00975 1.00438 D29 3.11495 -0.00002 0.00000 -0.00979 -0.00979 3.10516 D30 -1.07317 -0.00002 0.00000 -0.00999 -0.00999 -1.08317 D31 -1.06158 0.00004 0.00000 -0.00925 -0.00925 -1.07083 D32 1.03923 0.00004 0.00000 -0.00929 -0.00929 1.02995 D33 3.13430 0.00004 0.00000 -0.00949 -0.00949 3.12481 D34 -0.17073 0.00009 0.00000 0.00117 0.00117 -0.16956 D35 2.60017 -0.00014 0.00000 -0.00448 -0.00448 2.59569 D36 -1.91255 0.00002 0.00000 -0.00256 -0.00256 -1.91510 D37 -2.76370 0.00008 0.00000 0.00173 0.00173 -2.76196 D38 0.00720 -0.00015 0.00000 -0.00391 -0.00391 0.00329 D39 1.77767 0.00001 0.00000 -0.00199 -0.00199 1.77568 D40 -0.07002 0.00035 0.00000 0.00629 0.00629 -0.06373 D41 -2.20406 0.00016 0.00000 0.00568 0.00568 -2.19838 D42 2.06648 0.00027 0.00000 0.00781 0.00781 2.07429 D43 2.02937 0.00074 0.00000 0.00496 0.00496 2.03433 D44 -1.98106 0.00073 0.00000 0.00731 0.00731 -1.97375 D45 2.06620 -0.00004 0.00000 -0.00168 -0.00168 2.06452 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.018553 0.001800 NO RMS Displacement 0.005745 0.001200 NO Predicted change in Energy=-1.076072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043153 0.006900 0.033415 2 6 0 0.127529 0.097961 1.563410 3 6 0 1.252485 -0.244489 2.325725 4 1 0 2.096371 -0.749362 1.874574 5 1 0 1.465948 0.267291 3.254494 6 1 0 -0.486497 0.894489 1.969621 7 6 0 0.464733 1.385092 -0.522329 8 1 0 0.397407 1.397157 -1.613428 9 1 0 -0.180579 2.180303 -0.139633 10 1 0 1.494390 1.624390 -0.244004 11 6 0 0.960459 -1.070322 -0.562366 12 1 0 0.823234 -1.113031 -1.645379 13 1 0 2.016569 -0.854117 -0.380917 14 1 0 0.736822 -2.058995 -0.158444 15 6 0 -1.412486 -0.270619 -0.380385 16 1 0 -1.516868 -0.233619 -1.467987 17 1 0 -1.737528 -1.253864 -0.037361 18 1 0 -2.090158 0.474264 0.045840 19 5 0 -0.207757 -1.324916 2.527785 20 1 0 0.803359 -1.681036 3.147767 21 1 0 -0.376349 -2.223455 1.764334 22 1 0 -0.998594 -1.016835 3.364117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535023 0.000000 3 C 2.603913 1.401400 0.000000 4 H 2.859633 2.165899 1.081933 0.000000 5 H 3.530934 2.163285 1.081710 1.826252 0.000000 6 H 2.194820 1.084662 2.109061 3.063084 2.419983 7 C 1.544666 2.474009 3.374537 3.600456 4.064025 8 H 2.184125 3.442825 4.352365 4.433980 5.110287 9 H 2.191730 2.707661 3.743163 4.221903 4.229747 10 H 2.190735 2.732222 3.186649 3.238125 3.752600 11 C 1.535191 2.564679 3.018004 2.707764 4.075922 12 H 2.163590 3.499548 4.087578 3.760745 5.130997 13 H 2.192577 2.873210 2.877739 2.259332 3.844080 14 H 2.187672 2.826390 3.119205 2.774288 4.194208 15 C 1.538549 2.507156 3.798128 4.198346 4.667662 16 H 2.178468 3.464585 4.696986 4.949161 5.608023 17 H 2.182971 2.805055 3.942485 4.313791 4.838644 18 H 2.183942 2.713440 4.109470 4.729541 4.794183 19 B 2.838762 1.751290 1.827692 2.463118 2.421677 20 H 3.623014 2.476241 1.714974 2.039832 2.060678 21 H 2.854215 2.383954 2.623846 2.880875 3.437797 22 H 3.636873 2.398640 2.596562 3.445154 2.781181 6 7 8 9 10 6 H 0.000000 7 C 2.712074 0.000000 8 H 3.724541 1.093240 0.000000 9 H 2.489148 1.093273 1.766198 0.000000 10 H 3.058889 1.093125 1.769273 1.767895 0.000000 11 C 3.516407 2.505275 2.740477 3.470912 2.765485 12 H 4.337483 2.762314 2.546251 3.757787 3.147662 13 H 3.853310 2.728049 3.034634 3.754116 2.536615 14 H 3.840343 3.473928 3.765258 4.337467 3.761456 15 C 2.781629 2.507085 2.752741 2.753647 3.472691 16 H 3.761840 2.727863 2.518935 3.062224 3.744062 17 H 3.195070 3.471201 3.750980 3.772009 4.332705 18 H 2.539538 2.771262 3.129359 2.567385 3.775683 19 B 2.305428 4.135164 4.992549 4.404817 4.390731 20 H 3.112087 4.794311 5.684105 5.165759 4.786175 21 H 3.126635 4.354062 5.011667 4.801718 4.726414 22 H 2.420748 4.797400 5.705448 4.813222 5.119529 11 12 13 14 15 11 C 0.000000 12 H 1.092508 0.000000 13 H 1.093178 1.757825 0.000000 14 H 1.091164 1.764452 1.771716 0.000000 15 C 2.510679 2.703389 3.478345 2.804829 0.000000 16 H 2.767195 2.506174 3.748588 3.182140 1.093226 17 H 2.754714 3.027055 3.790920 2.604861 1.090912 18 H 3.473028 3.723921 4.337272 3.801440 1.093507 19 B 3.313393 4.303851 3.691860 2.940566 3.319693 20 H 3.763341 4.826726 3.821948 3.328410 4.398534 21 H 2.920668 3.781294 3.493314 2.227840 3.080092 22 H 4.388396 5.331357 4.810714 4.062783 3.840500 16 17 18 19 20 16 H 0.000000 17 H 1.770955 0.000000 18 H 1.766758 1.765700 0.000000 19 B 4.344064 2.987510 3.597295 0.000000 20 H 5.365040 4.096782 4.758121 1.238368 0.000000 21 H 3.963348 2.457441 3.628781 1.191072 1.897318 22 H 4.922527 3.488876 3.798138 1.191549 1.932616 21 22 21 H 0.000000 22 H 2.098196 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678053 -0.014753 -0.002010 2 6 0 -0.728985 0.133181 -0.597538 3 6 0 -1.750783 0.922551 -0.052793 4 1 0 -1.647168 1.365102 0.929038 5 1 0 -2.486578 1.390807 -0.692667 6 1 0 -0.738019 0.038816 -1.678049 7 6 0 1.563867 1.059569 -0.670709 8 1 0 2.593469 0.988580 -0.310079 9 1 0 1.581895 0.937495 -1.756995 10 1 0 1.196952 2.065655 -0.451419 11 6 0 0.717716 0.185839 1.519503 12 1 0 1.734707 0.026742 1.885550 13 1 0 0.428555 1.200439 1.805876 14 1 0 0.063173 -0.517808 2.036315 15 6 0 1.235301 -1.405409 -0.352272 16 1 0 2.276402 -1.494676 -0.030896 17 1 0 0.657374 -2.193475 0.132538 18 1 0 1.202459 -1.580700 -1.431139 19 5 0 -2.024404 -0.883831 -0.002061 20 1 0 -2.897868 -0.201016 0.549643 21 1 0 -1.575325 -1.514759 0.902875 22 1 0 -2.559026 -1.377921 -0.945377 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5124334 1.9631963 1.8179178 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5254302224 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.81D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000603 -0.000285 0.000251 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.555343490 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0053 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 0.000005504 0.000003779 0.000016223 2 6 -0.000150024 -0.000127235 -0.000042846 3 6 0.000127918 -0.000118496 -0.000006970 4 1 -0.000017629 -0.000001730 -0.000029944 5 1 -0.000069802 -0.000027316 0.000006605 6 1 0.000023983 0.000015109 0.000003523 7 6 -0.000009304 -0.000000504 0.000001689 8 1 -0.000023016 0.000009910 0.000001395 9 1 0.000014750 0.000003895 0.000017527 10 1 0.000010050 -0.000010106 -0.000025134 11 6 0.000021688 0.000009624 0.000023587 12 1 -0.000008381 -0.000005740 -0.000000659 13 1 0.000006168 0.000003191 -0.000000680 14 1 0.000009895 0.000007204 0.000009984 15 6 0.000008636 -0.000008996 -0.000031899 16 1 0.000001586 -0.000002560 -0.000000561 17 1 -0.000001068 0.000003280 -0.000003418 18 1 -0.000000609 -0.000000674 -0.000002122 19 5 -0.000069094 0.000341292 -0.000070731 20 1 0.000132546 -0.000027885 0.000106269 21 1 0.000032284 0.000040572 -0.000012389 22 1 -0.000046080 -0.000106614 0.000040551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341292 RMS 0.000062484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378085 RMS 0.000058594 Search for a saddle point. Step number 22 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 10 11 12 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08487 0.00052 0.00266 0.00346 0.00458 Eigenvalues --- 0.00820 0.02016 0.02433 0.03126 0.04452 Eigenvalues --- 0.04503 0.04527 0.04601 0.04623 0.04629 Eigenvalues --- 0.04689 0.04711 0.04837 0.05510 0.06584 Eigenvalues --- 0.06737 0.07923 0.08053 0.10802 0.11679 Eigenvalues --- 0.11792 0.11881 0.12360 0.12455 0.13319 Eigenvalues --- 0.13639 0.13953 0.14468 0.14548 0.15213 Eigenvalues --- 0.17437 0.17639 0.18111 0.21622 0.23781 Eigenvalues --- 0.24296 0.25984 0.26257 0.26878 0.29000 Eigenvalues --- 0.31193 0.32766 0.32881 0.32884 0.33080 Eigenvalues --- 0.33208 0.33432 0.33888 0.34098 0.34346 Eigenvalues --- 0.34647 0.35233 0.35979 0.39442 0.71829 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D44 R5 1 0.70741 0.36107 -0.23934 0.22471 -0.16429 A35 D35 A34 D6 D4 1 0.15297 0.15240 0.14209 0.13231 0.12981 RFO step: Lambda0=9.694295162D-07 Lambda=-2.71510144D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315931 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90077 -0.00001 0.00000 -0.00015 -0.00015 2.90062 R2 2.91900 0.00000 0.00000 0.00008 0.00008 2.91907 R3 2.90109 -0.00001 0.00000 -0.00002 -0.00002 2.90107 R4 2.90744 0.00000 0.00000 0.00002 0.00002 2.90745 R5 2.64826 0.00007 0.00000 -0.00042 -0.00042 2.64784 R6 2.04971 -0.00000 0.00000 -0.00002 -0.00002 2.04969 R7 2.04456 0.00000 0.00000 -0.00009 -0.00009 2.04447 R8 2.04414 -0.00002 0.00000 -0.00013 -0.00013 2.04401 R9 3.24083 -0.00019 0.00000 0.00783 0.00783 3.24866 R10 2.06592 -0.00000 0.00000 -0.00002 -0.00002 2.06591 R11 2.06599 0.00000 0.00000 -0.00000 -0.00000 2.06598 R12 2.06571 0.00000 0.00000 -0.00001 -0.00001 2.06570 R13 2.06454 0.00000 0.00000 0.00001 0.00001 2.06455 R14 2.06581 0.00001 0.00000 0.00000 0.00000 2.06581 R15 2.06200 -0.00001 0.00000 0.00003 0.00003 2.06203 R16 2.06590 0.00000 0.00000 -0.00002 -0.00002 2.06588 R17 2.06153 -0.00000 0.00000 -0.00005 -0.00005 2.06148 R18 2.06643 0.00000 0.00000 -0.00000 -0.00000 2.06643 R19 2.34018 0.00017 0.00000 -0.00001 -0.00001 2.34016 R20 2.25080 -0.00003 0.00000 0.00001 0.00001 2.25081 R21 2.25170 0.00003 0.00000 0.00022 0.00022 2.25192 A1 1.86573 0.00000 0.00000 -0.00040 -0.00040 1.86533 A2 1.97751 -0.00002 0.00000 -0.00034 -0.00034 1.97717 A3 1.90793 0.00002 0.00000 0.00071 0.00071 1.90864 A4 1.90007 0.00001 0.00000 0.00005 0.00005 1.90012 A5 1.89905 -0.00002 0.00000 -0.00022 -0.00022 1.89883 A6 1.91174 0.00001 0.00000 0.00017 0.00017 1.91191 A7 2.17951 -0.00006 0.00000 0.00006 0.00006 2.17957 A8 1.96679 0.00003 0.00000 0.00037 0.00037 1.96716 A9 2.01547 0.00002 0.00000 0.00011 0.00011 2.01557 A10 2.10985 -0.00005 0.00000 0.00003 0.00003 2.10988 A11 2.10581 0.00004 0.00000 -0.00020 -0.00020 2.10561 A12 1.82886 -0.00015 0.00000 -0.00002 -0.00002 1.82883 A13 2.00963 0.00004 0.00000 0.00091 0.00091 2.01054 A14 1.58406 0.00009 0.00000 -0.00025 -0.00025 1.58380 A15 1.60723 0.00001 0.00000 -0.00170 -0.00170 1.60553 A16 1.93063 0.00000 0.00000 -0.00010 -0.00010 1.93053 A17 1.94114 0.00000 0.00000 0.00006 0.00006 1.94121 A18 1.93991 0.00000 0.00000 0.00004 0.00004 1.93996 A19 1.88072 -0.00000 0.00000 -0.00004 -0.00004 1.88068 A20 1.88568 -0.00000 0.00000 -0.00001 -0.00001 1.88568 A21 1.88350 -0.00000 0.00000 0.00004 0.00004 1.88354 A22 1.91462 -0.00000 0.00000 0.00008 0.00008 1.91470 A23 1.95419 -0.00000 0.00000 -0.00013 -0.00013 1.95406 A24 1.94944 -0.00000 0.00000 -0.00008 -0.00008 1.94935 A25 1.86881 0.00000 0.00000 0.00021 0.00021 1.86902 A26 1.88157 0.00000 0.00000 -0.00010 -0.00010 1.88147 A27 1.89205 -0.00000 0.00000 0.00003 0.00003 1.89208 A28 1.93029 -0.00000 0.00000 -0.00017 -0.00017 1.93012 A29 1.93896 0.00001 0.00000 0.00014 0.00014 1.93910 A30 1.93759 0.00000 0.00000 0.00004 0.00004 1.93763 A31 1.89112 -0.00000 0.00000 0.00003 0.00003 1.89115 A32 1.88131 0.00000 0.00000 0.00004 0.00004 1.88135 A33 1.88257 -0.00000 0.00000 -0.00007 -0.00008 1.88249 A34 1.79213 0.00000 0.00000 0.00040 0.00040 1.79253 A35 1.83886 -0.00002 0.00000 0.00010 0.00010 1.83896 A36 2.15436 -0.00003 0.00000 -0.00133 -0.00133 2.15303 A37 1.30048 -0.00038 0.00000 -0.00302 -0.00302 1.29746 D1 -1.60703 -0.00000 0.00000 -0.00360 -0.00360 -1.61063 D2 0.99849 -0.00002 0.00000 -0.00244 -0.00244 0.99605 D3 0.48600 -0.00001 0.00000 -0.00400 -0.00400 0.48199 D4 3.09152 -0.00003 0.00000 -0.00285 -0.00285 3.08867 D5 2.62339 0.00000 0.00000 -0.00350 -0.00350 2.61990 D6 -1.05427 -0.00002 0.00000 -0.00234 -0.00234 -1.05661 D7 -3.11198 0.00001 0.00000 0.00270 0.00270 -3.10928 D8 -1.02264 0.00001 0.00000 0.00263 0.00263 -1.02001 D9 1.07642 0.00001 0.00000 0.00275 0.00275 1.07917 D10 1.02910 0.00002 0.00000 0.00333 0.00333 1.03243 D11 3.11845 0.00002 0.00000 0.00325 0.00325 3.12170 D12 -1.06568 0.00002 0.00000 0.00337 0.00337 -1.06230 D13 -1.05340 0.00002 0.00000 0.00322 0.00322 -1.05019 D14 1.03594 0.00002 0.00000 0.00314 0.00314 1.03908 D15 3.13500 0.00002 0.00000 0.00326 0.00326 3.13827 D16 3.10030 0.00000 0.00000 -0.00338 -0.00338 3.09692 D17 -1.11064 0.00000 0.00000 -0.00314 -0.00314 -1.11378 D18 1.01511 -0.00000 0.00000 -0.00326 -0.00326 1.01185 D19 -1.10956 -0.00000 0.00000 -0.00406 -0.00406 -1.11362 D20 0.96269 -0.00000 0.00000 -0.00382 -0.00382 0.95887 D21 3.08844 -0.00001 0.00000 -0.00393 -0.00393 3.08450 D22 0.96502 -0.00001 0.00000 -0.00419 -0.00419 0.96083 D23 3.03727 -0.00001 0.00000 -0.00395 -0.00395 3.03332 D24 -1.12017 -0.00002 0.00000 -0.00407 -0.00407 -1.12424 D25 3.03608 0.00000 0.00000 -0.00311 -0.00311 3.03298 D26 -1.14633 0.00000 0.00000 -0.00310 -0.00310 -1.14942 D27 0.94854 0.00001 0.00000 -0.00307 -0.00307 0.94547 D28 1.00438 -0.00000 0.00000 -0.00291 -0.00291 1.00147 D29 3.10516 -0.00000 0.00000 -0.00290 -0.00290 3.10226 D30 -1.08317 0.00000 0.00000 -0.00287 -0.00287 -1.08604 D31 -1.07083 -0.00000 0.00000 -0.00294 -0.00294 -1.07377 D32 1.02995 -0.00000 0.00000 -0.00293 -0.00293 1.02702 D33 3.12481 -0.00000 0.00000 -0.00291 -0.00290 3.12190 D34 -0.16956 -0.00005 0.00000 -0.00065 -0.00065 -0.17022 D35 2.59569 0.00003 0.00000 0.00184 0.00184 2.59753 D36 -1.91510 -0.00004 0.00000 -0.00034 -0.00034 -1.91544 D37 -2.76196 -0.00003 0.00000 -0.00190 -0.00191 -2.76387 D38 0.00329 0.00005 0.00000 0.00059 0.00059 0.00388 D39 1.77568 -0.00003 0.00000 -0.00159 -0.00159 1.77409 D40 -0.06373 -0.00009 0.00000 0.00094 0.00094 -0.06279 D41 -2.19838 -0.00004 0.00000 0.00099 0.00099 -2.19739 D42 2.07429 -0.00008 0.00000 0.00015 0.00015 2.07444 D43 2.03433 -0.00015 0.00000 -0.00218 -0.00218 2.03215 D44 -1.97375 -0.00020 0.00000 -0.00346 -0.00346 -1.97721 D45 2.06452 -0.00004 0.00000 -0.00034 -0.00034 2.06418 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009877 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-8.728327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043641 0.007040 0.033361 2 6 0 0.129061 0.098902 1.563171 3 6 0 1.253269 -0.245984 2.325079 4 1 0 2.095308 -0.753954 1.874065 5 1 0 1.467421 0.264802 3.254158 6 1 0 -0.483366 0.896519 1.969628 7 6 0 0.463678 1.385581 -0.522797 8 1 0 0.393011 1.398242 -1.613667 9 1 0 -0.180407 2.180645 -0.137736 10 1 0 1.494206 1.624624 -0.247506 11 6 0 0.962050 -1.069378 -0.562144 12 1 0 0.821858 -1.115468 -1.644642 13 1 0 2.018062 -0.849901 -0.384080 14 1 0 0.742048 -2.057528 -0.154920 15 6 0 -1.411790 -0.271832 -0.380296 16 1 0 -1.516697 -0.232161 -1.467742 17 1 0 -1.735129 -1.256448 -0.039679 18 1 0 -2.090471 0.470823 0.048204 19 5 0 -0.208868 -1.323117 2.528733 20 1 0 0.799341 -1.683898 3.150738 21 1 0 -0.379262 -2.219698 1.763375 22 1 0 -1.001322 -1.014621 3.363546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534944 0.000000 3 C 2.603689 1.401176 0.000000 4 H 2.859483 2.165675 1.081886 0.000000 5 H 3.530882 2.162908 1.081643 1.826681 0.000000 6 H 2.195003 1.084650 2.108924 3.063128 2.419639 7 C 1.544707 2.473615 3.375775 3.603439 4.065592 8 H 2.184079 3.442419 4.353991 4.437796 5.112217 9 H 2.191811 2.706013 3.742916 4.223517 4.229745 10 H 2.190800 2.733129 3.189893 3.243458 3.756526 11 C 1.535180 2.564316 3.016430 2.705344 4.074261 12 H 2.163640 3.499247 4.086662 3.759478 5.130316 13 H 2.192474 2.874080 2.879092 2.261503 3.844808 14 H 2.187616 2.824497 3.113429 2.765393 4.188222 15 C 1.538557 2.507733 3.797665 4.196942 4.667664 16 H 2.178344 3.464759 4.696637 4.948386 5.607876 17 H 2.183061 2.807366 3.942542 4.311283 4.839410 18 H 2.183975 2.712890 4.108354 4.728064 4.793660 19 B 2.839007 1.751755 1.827439 2.462065 2.420263 20 H 3.626072 2.479521 1.719116 2.043090 2.062634 21 H 2.851343 2.382096 2.622254 2.878220 3.435900 22 H 3.636739 2.399802 2.598537 3.446101 2.782729 6 7 8 9 10 6 H 0.000000 7 C 2.710766 0.000000 8 H 3.722870 1.093230 0.000000 9 H 2.486312 1.093272 1.766164 0.000000 10 H 3.058857 1.093121 1.769258 1.767919 0.000000 11 C 3.516226 2.505344 2.742016 3.471020 2.764025 12 H 4.337586 2.764431 2.550217 3.760275 3.148356 13 H 3.853188 2.726304 3.034274 3.752087 2.533051 14 H 3.839497 3.473878 3.767242 4.337434 3.759329 15 C 2.783731 2.506931 2.750937 2.754956 3.472605 16 H 3.762606 2.726151 2.515253 3.062062 3.741947 17 H 3.199920 3.471091 3.748839 3.773644 4.332709 18 H 2.540841 2.772454 3.128834 2.570294 3.777381 19 B 2.305370 4.135359 4.992747 4.403092 4.392851 20 H 3.114308 4.798878 5.688958 5.168043 4.793456 21 H 3.124770 4.351455 5.009022 4.797581 4.725710 22 H 2.421517 4.796963 5.704272 4.810676 5.121813 11 12 13 14 15 11 C 0.000000 12 H 1.092511 0.000000 13 H 1.093178 1.757967 0.000000 14 H 1.091180 1.764403 1.771747 0.000000 15 C 2.510829 2.701754 3.478226 2.806871 0.000000 16 H 2.768615 2.506065 3.748393 3.187067 1.093215 17 H 2.753677 3.022245 3.790822 2.606035 1.090888 18 H 3.473130 3.723400 4.337190 3.802234 1.093507 19 B 3.314960 4.303786 3.696976 2.940340 3.318836 20 H 3.766909 4.829005 3.830896 3.327199 4.399003 21 H 2.920684 3.778438 3.497866 2.227889 3.074999 22 H 4.389632 5.330675 4.815445 4.062831 3.838824 16 17 18 19 20 16 H 0.000000 17 H 1.770943 0.000000 18 H 1.766776 1.765632 0.000000 19 B 4.344239 2.988420 3.593282 0.000000 20 H 5.366743 4.096951 4.756002 1.238361 0.000000 21 H 3.960325 2.453004 3.620628 1.191077 1.897620 22 H 4.921300 3.489826 3.792661 1.191664 1.932772 21 22 21 H 0.000000 22 H 2.097550 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678042 -0.014837 -0.001915 2 6 0 -0.728722 0.133491 -0.597791 3 6 0 -1.750458 0.922686 -0.053253 4 1 0 -1.647419 1.364425 0.928951 5 1 0 -2.486830 1.389721 -0.693243 6 1 0 -0.738005 0.038397 -1.678225 7 6 0 1.565025 1.056343 -0.674189 8 1 0 2.595198 0.983310 -0.315632 9 1 0 1.580492 0.932587 -1.760324 10 1 0 1.201099 2.063665 -0.455616 11 6 0 0.717659 0.190864 1.518906 12 1 0 1.733565 0.027977 1.886306 13 1 0 0.433133 1.207857 1.801410 14 1 0 0.059306 -0.507817 2.037644 15 6 0 1.234114 -1.407105 -0.347650 16 1 0 2.276008 -1.495032 -0.028521 17 1 0 0.657382 -2.193055 0.141941 18 1 0 1.198501 -1.587035 -1.425665 19 5 0 -2.024867 -0.883311 -0.002166 20 1 0 -2.900898 -0.203673 0.549377 21 1 0 -1.573267 -1.512719 0.902582 22 1 0 -2.557890 -1.380703 -0.944796 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5127789 1.9630707 1.8178619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5254556220 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.78D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001273 0.000005 0.000231 Ang= 0.15 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) = -262.555344169 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0053 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 0.000003536 0.000010976 -0.000006286 2 6 0.000057206 0.000008634 0.000014502 3 6 -0.000034205 0.000073342 -0.000019854 4 1 -0.000001952 -0.000009583 0.000010467 5 1 0.000006602 0.000018047 -0.000004039 6 1 -0.000001837 0.000006266 -0.000000356 7 6 -0.000002307 -0.000000413 0.000003747 8 1 -0.000006227 -0.000000364 -0.000001068 9 1 0.000002674 0.000000507 0.000003238 10 1 0.000000595 -0.000002653 -0.000003298 11 6 0.000004120 0.000001389 0.000005320 12 1 0.000008197 0.000004432 0.000000499 13 1 0.000000890 -0.000001163 0.000001680 14 1 -0.000004877 -0.000001531 -0.000002440 15 6 -0.000001828 -0.000003385 0.000009059 16 1 0.000002590 -0.000014073 -0.000000843 17 1 -0.000003047 0.000001685 0.000012583 18 1 0.000001597 0.000006524 -0.000011126 19 5 -0.000002977 -0.000118224 0.000043479 20 1 -0.000030453 0.000000413 -0.000047587 21 1 -0.000008708 -0.000017698 0.000006808 22 1 0.000010412 0.000036872 -0.000014485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118224 RMS 0.000022495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197139 RMS 0.000026425 Search for a saddle point. Step number 23 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 10 11 12 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07511 0.00186 0.00241 0.00301 0.00454 Eigenvalues --- 0.00814 0.02052 0.02457 0.03153 0.04452 Eigenvalues --- 0.04503 0.04528 0.04602 0.04623 0.04629 Eigenvalues --- 0.04701 0.04712 0.04853 0.05509 0.06625 Eigenvalues --- 0.06772 0.07978 0.08077 0.10802 0.11685 Eigenvalues --- 0.11792 0.11881 0.12363 0.12456 0.13388 Eigenvalues --- 0.13602 0.13957 0.14469 0.14548 0.15216 Eigenvalues --- 0.17458 0.17641 0.18117 0.21656 0.23784 Eigenvalues --- 0.24296 0.26004 0.26261 0.26878 0.29020 Eigenvalues --- 0.31211 0.32766 0.32881 0.32885 0.33080 Eigenvalues --- 0.33208 0.33433 0.33888 0.34098 0.34349 Eigenvalues --- 0.34649 0.35235 0.35982 0.39543 0.73590 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D44 R5 1 0.71446 0.36023 -0.23807 0.20972 -0.16001 D35 A35 A34 D36 D6 1 0.15754 0.15706 0.14049 0.13292 0.13189 RFO step: Lambda0=1.697596822D-07 Lambda=-6.63160557D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173562 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90062 -0.00001 0.00000 0.00005 0.00005 2.90068 R2 2.91907 -0.00000 0.00000 -0.00004 -0.00004 2.91903 R3 2.90107 -0.00000 0.00000 0.00001 0.00001 2.90108 R4 2.90745 -0.00000 0.00000 -0.00001 -0.00001 2.90745 R5 2.64784 -0.00006 0.00000 0.00008 0.00008 2.64792 R6 2.04969 0.00001 0.00000 0.00002 0.00002 2.04971 R7 2.04447 -0.00000 0.00000 0.00002 0.00002 2.04448 R8 2.04401 0.00001 0.00000 0.00003 0.00003 2.04404 R9 3.24866 0.00009 0.00000 -0.00231 -0.00231 3.24634 R10 2.06591 0.00000 0.00000 0.00001 0.00001 2.06591 R11 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R12 2.06570 -0.00000 0.00000 0.00001 0.00001 2.06571 R13 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R14 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06580 R15 2.06203 0.00000 0.00000 -0.00001 -0.00001 2.06202 R16 2.06588 -0.00000 0.00000 0.00000 0.00000 2.06588 R17 2.06148 0.00000 0.00000 0.00001 0.00001 2.06149 R18 2.06643 0.00000 0.00000 0.00001 0.00001 2.06644 R19 2.34016 -0.00005 0.00000 0.00006 0.00006 2.34023 R20 2.25081 0.00001 0.00000 0.00001 0.00001 2.25082 R21 2.25192 -0.00001 0.00000 -0.00007 -0.00007 2.25185 A1 1.86533 0.00000 0.00000 0.00016 0.00016 1.86549 A2 1.97717 -0.00000 0.00000 0.00007 0.00007 1.97724 A3 1.90864 -0.00001 0.00000 -0.00025 -0.00025 1.90839 A4 1.90012 -0.00000 0.00000 -0.00001 -0.00001 1.90011 A5 1.89883 0.00000 0.00000 0.00007 0.00007 1.89891 A6 1.91191 0.00001 0.00000 -0.00003 -0.00003 1.91188 A7 2.17957 0.00001 0.00000 -0.00007 -0.00007 2.17950 A8 1.96716 -0.00000 0.00000 -0.00013 -0.00013 1.96704 A9 2.01557 -0.00000 0.00000 -0.00011 -0.00011 2.01546 A10 2.10988 0.00001 0.00000 -0.00001 -0.00001 2.10987 A11 2.10561 -0.00002 0.00000 -0.00005 -0.00005 2.10557 A12 1.82883 0.00007 0.00000 -0.00006 -0.00006 1.82878 A13 2.01054 0.00000 0.00000 -0.00010 -0.00010 2.01043 A14 1.58380 -0.00005 0.00000 -0.00030 -0.00030 1.58350 A15 1.60553 -0.00001 0.00000 0.00081 0.00081 1.60634 A16 1.93053 -0.00000 0.00000 0.00006 0.00006 1.93058 A17 1.94121 0.00000 0.00000 -0.00000 -0.00000 1.94120 A18 1.93996 -0.00000 0.00000 -0.00002 -0.00002 1.93993 A19 1.88068 0.00000 0.00000 0.00000 0.00000 1.88068 A20 1.88568 0.00000 0.00000 -0.00000 -0.00000 1.88567 A21 1.88354 -0.00000 0.00000 -0.00003 -0.00003 1.88351 A22 1.91470 0.00000 0.00000 -0.00002 -0.00002 1.91468 A23 1.95406 0.00000 0.00000 0.00005 0.00005 1.95411 A24 1.94935 -0.00000 0.00000 0.00003 0.00003 1.94938 A25 1.86902 -0.00000 0.00000 -0.00010 -0.00010 1.86892 A26 1.88147 0.00000 0.00000 0.00004 0.00004 1.88151 A27 1.89208 0.00000 0.00000 -0.00002 -0.00002 1.89207 A28 1.93012 0.00000 0.00000 0.00006 0.00006 1.93018 A29 1.93910 -0.00000 0.00000 -0.00005 -0.00005 1.93905 A30 1.93763 -0.00000 0.00000 -0.00003 -0.00003 1.93760 A31 1.89115 0.00000 0.00000 -0.00000 -0.00000 1.89115 A32 1.88135 -0.00000 0.00000 -0.00003 -0.00003 1.88132 A33 1.88249 0.00000 0.00000 0.00005 0.00005 1.88254 A34 1.79253 -0.00001 0.00000 -0.00041 -0.00041 1.79212 A35 1.83896 0.00001 0.00000 0.00031 0.00031 1.83927 A36 2.15303 0.00001 0.00000 0.00037 0.00037 2.15340 A37 1.29746 0.00020 0.00000 0.00092 0.00092 1.29838 D1 -1.61063 0.00000 0.00000 0.00158 0.00158 -1.60905 D2 0.99605 0.00000 0.00000 0.00092 0.00092 0.99697 D3 0.48199 0.00000 0.00000 0.00171 0.00171 0.48371 D4 3.08867 0.00000 0.00000 0.00105 0.00105 3.08972 D5 2.61990 0.00000 0.00000 0.00154 0.00154 2.62144 D6 -1.05661 0.00000 0.00000 0.00088 0.00088 -1.05573 D7 -3.10928 0.00001 0.00000 0.00207 0.00207 -3.10721 D8 -1.02001 0.00001 0.00000 0.00211 0.00211 -1.01790 D9 1.07917 0.00000 0.00000 0.00205 0.00205 1.08123 D10 1.03243 0.00001 0.00000 0.00190 0.00190 1.03433 D11 3.12170 0.00001 0.00000 0.00194 0.00194 3.12364 D12 -1.06230 0.00001 0.00000 0.00188 0.00188 -1.06042 D13 -1.05019 -0.00000 0.00000 0.00190 0.00190 -1.04828 D14 1.03908 -0.00000 0.00000 0.00194 0.00194 1.04102 D15 3.13827 -0.00000 0.00000 0.00189 0.00189 3.14015 D16 3.09692 0.00000 0.00000 0.00180 0.00180 3.09872 D17 -1.11378 -0.00000 0.00000 0.00170 0.00170 -1.11208 D18 1.01185 0.00000 0.00000 0.00174 0.00174 1.01359 D19 -1.11362 0.00000 0.00000 0.00203 0.00203 -1.11158 D20 0.95887 0.00000 0.00000 0.00194 0.00194 0.96081 D21 3.08450 0.00000 0.00000 0.00197 0.00197 3.08648 D22 0.96083 0.00001 0.00000 0.00210 0.00210 0.96293 D23 3.03332 0.00001 0.00000 0.00200 0.00200 3.03531 D24 -1.12424 0.00001 0.00000 0.00204 0.00204 -1.12220 D25 3.03298 0.00001 0.00000 0.00331 0.00331 3.03628 D26 -1.14942 0.00001 0.00000 0.00331 0.00331 -1.14611 D27 0.94547 0.00001 0.00000 0.00332 0.00332 0.94879 D28 1.00147 0.00001 0.00000 0.00322 0.00322 1.00469 D29 3.10226 0.00001 0.00000 0.00322 0.00322 3.10548 D30 -1.08604 0.00001 0.00000 0.00323 0.00323 -1.08281 D31 -1.07377 0.00001 0.00000 0.00321 0.00321 -1.07056 D32 1.02702 0.00001 0.00000 0.00321 0.00321 1.03023 D33 3.12190 0.00001 0.00000 0.00322 0.00322 3.12512 D34 -0.17022 0.00001 0.00000 -0.00000 -0.00000 -0.17022 D35 2.59753 -0.00002 0.00000 -0.00053 -0.00053 2.59701 D36 -1.91544 0.00001 0.00000 0.00041 0.00041 -1.91504 D37 -2.76387 0.00001 0.00000 0.00068 0.00068 -2.76319 D38 0.00388 -0.00002 0.00000 0.00016 0.00016 0.00404 D39 1.77409 0.00001 0.00000 0.00109 0.00109 1.77518 D40 -0.06279 0.00002 0.00000 -0.00111 -0.00111 -0.06390 D41 -2.19739 0.00001 0.00000 -0.00100 -0.00100 -2.19838 D42 2.07444 0.00001 0.00000 -0.00090 -0.00090 2.07353 D43 2.03215 0.00005 0.00000 0.00091 0.00091 2.03306 D44 -1.97721 0.00007 0.00000 0.00127 0.00127 -1.97594 D45 2.06418 0.00001 0.00000 0.00029 0.00029 2.06447 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005571 0.001800 NO RMS Displacement 0.001736 0.001200 NO Predicted change in Energy=-2.467002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043451 0.006976 0.033361 2 6 0 0.128301 0.098460 1.563254 3 6 0 1.252827 -0.245205 2.325323 4 1 0 2.095645 -0.751906 1.874316 5 1 0 1.466314 0.265910 3.254391 6 1 0 -0.484848 0.895588 1.969612 7 6 0 0.463997 1.385449 -0.522525 8 1 0 0.391719 1.398948 -1.613284 9 1 0 -0.178703 2.180895 -0.135947 10 1 0 1.495171 1.623287 -0.248603 11 6 0 0.961663 -1.069625 -0.562126 12 1 0 0.823156 -1.114081 -1.644910 13 1 0 2.017639 -0.851527 -0.382175 14 1 0 0.740005 -2.058085 -0.156576 15 6 0 -1.411975 -0.271508 -0.380560 16 1 0 -1.516092 -0.234924 -1.468190 17 1 0 -1.736606 -1.254778 -0.037271 18 1 0 -2.090136 0.473171 0.045256 19 5 0 -0.208423 -1.323822 2.528549 20 1 0 0.801090 -1.683350 3.149231 21 1 0 -0.378334 -2.220863 1.763611 22 1 0 -1.000219 -1.015822 3.364112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534973 0.000000 3 C 2.603704 1.401218 0.000000 4 H 2.859461 2.165716 1.081894 0.000000 5 H 3.530810 2.162929 1.081657 1.826639 0.000000 6 H 2.194948 1.084661 2.108898 3.063047 2.419542 7 C 1.544687 2.473764 3.375133 3.602139 4.064862 8 H 2.184105 3.442535 4.354006 4.437667 5.112023 9 H 2.191789 2.705193 3.740734 4.220798 4.227013 10 H 2.190767 2.734275 3.189841 3.241743 3.756896 11 C 1.535184 2.564401 3.016920 2.706124 4.074816 12 H 2.163632 3.499342 4.086846 3.759701 5.130416 13 H 2.192514 2.873459 2.878039 2.260036 3.844117 14 H 2.187634 2.825365 3.115982 2.769185 4.190844 15 C 1.538554 2.507536 3.797849 4.197456 4.667572 16 H 2.178381 3.464798 4.696568 4.948157 5.607883 17 H 2.183029 2.805497 3.941801 4.311983 4.837998 18 H 2.183958 2.714072 4.109765 4.729380 4.794772 19 B 2.839089 1.751589 1.827557 2.462486 2.420503 20 H 3.624895 2.478470 1.717891 2.041780 2.062327 21 H 2.852181 2.382453 2.622867 2.879351 3.436451 22 H 3.637206 2.399640 2.597912 3.445797 2.781845 6 7 8 9 10 6 H 0.000000 7 C 2.711276 0.000000 8 H 3.722752 1.093234 0.000000 9 H 2.485783 1.093270 1.766167 0.000000 10 H 3.061127 1.093124 1.769263 1.767901 0.000000 11 C 3.516269 2.505320 2.742922 3.471015 2.763097 12 H 4.337558 2.763403 2.549991 3.759994 3.145547 13 H 3.853018 2.727190 3.037084 3.752350 2.532888 14 H 3.839938 3.473907 3.767543 4.337442 3.759156 15 C 2.782981 2.506977 2.750153 2.755917 3.472630 16 H 3.762978 2.727755 2.516015 3.065887 3.742733 17 H 3.196647 3.471156 3.749112 3.773678 4.332702 18 H 2.541364 2.770961 3.125288 2.569579 3.776712 19 B 2.305342 4.135378 4.992837 4.402665 4.393206 20 H 3.113849 4.797182 5.687679 5.165731 4.791750 21 H 3.125068 4.352175 5.009933 4.798296 4.726153 22 H 2.421513 4.797497 5.704654 4.810853 5.122849 11 12 13 14 15 11 C 0.000000 12 H 1.092512 0.000000 13 H 1.093176 1.757903 0.000000 14 H 1.091172 1.764425 1.771730 0.000000 15 C 2.510799 2.702650 3.478315 2.805894 0.000000 16 H 2.767119 2.505239 3.747916 3.183428 1.093215 17 H 2.755070 3.026001 3.791560 2.606365 1.090895 18 H 3.473127 3.723345 4.337204 3.802327 1.093512 19 B 3.314512 4.304173 3.694689 2.940842 3.319460 20 H 3.765184 4.827871 3.826585 3.327540 4.398906 21 H 2.920615 3.779756 3.495736 2.228070 3.076664 22 H 4.389444 5.331477 4.813432 4.063242 3.840067 16 17 18 19 20 16 H 0.000000 17 H 1.770948 0.000000 18 H 1.766762 1.765672 0.000000 19 B 4.343917 2.987230 3.596772 0.000000 20 H 5.365431 4.096019 4.758616 1.238396 0.000000 21 H 3.960174 2.453854 3.625028 1.191085 1.897342 22 H 4.922100 3.488377 3.797344 1.191625 1.932998 21 22 21 H 0.000000 22 H 2.097730 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678063 -0.014838 -0.001943 2 6 0 -0.728822 0.133258 -0.597664 3 6 0 -1.750454 0.922689 -0.053164 4 1 0 -1.647190 1.364759 0.928878 5 1 0 -2.486651 1.389906 -0.693245 6 1 0 -0.738044 0.038403 -1.678130 7 6 0 1.564549 1.057538 -0.672920 8 1 0 2.595192 0.983327 -0.315948 9 1 0 1.578480 0.936309 -1.759359 10 1 0 1.201274 2.064484 -0.451532 11 6 0 0.717635 0.189038 1.519128 12 1 0 1.734055 0.028177 1.886002 13 1 0 0.430803 1.204985 1.803053 14 1 0 0.061123 -0.511855 2.037199 15 6 0 1.234661 -1.406481 -0.349324 16 1 0 2.275600 -1.495572 -0.027410 17 1 0 0.656214 -2.193345 0.136779 18 1 0 1.202110 -1.583848 -1.427865 19 5 0 -2.024895 -0.883424 -0.002168 20 1 0 -2.899600 -0.202711 0.550232 21 1 0 -1.573837 -1.513536 0.902370 22 1 0 -2.558849 -1.379594 -0.944866 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5126816 1.9630811 1.8178547 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5252263503 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.79D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000499 -0.000005 -0.000075 Ang= -0.06 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) = -262.555344367 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0053 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 -0.000000779 -0.000000457 0.000002015 2 6 -0.000011913 0.000003887 -0.000014103 3 6 0.000010202 -0.000003824 -0.000003778 4 1 0.000002650 0.000002380 0.000003441 5 1 -0.000001155 -0.000001021 0.000001808 6 1 0.000001645 0.000002052 -0.000000575 7 6 -0.000001587 -0.000001292 0.000000996 8 1 0.000000655 -0.000002179 -0.000001062 9 1 -0.000001708 -0.000000770 -0.000002341 10 1 -0.000000160 0.000000157 0.000000352 11 6 0.000002283 0.000001152 0.000002973 12 1 0.000001601 0.000000122 0.000000663 13 1 0.000000365 -0.000000023 0.000000519 14 1 -0.000000676 -0.000000989 0.000002231 15 6 -0.000000336 -0.000001870 0.000001797 16 1 0.000000780 -0.000001994 -0.000000357 17 1 0.000000659 -0.000000237 0.000000310 18 1 -0.000000460 -0.000000713 -0.000001384 19 5 -0.000007494 0.000008747 -0.000003264 20 1 0.000004632 -0.000000074 0.000006491 21 1 0.000003416 -0.000000058 0.000001013 22 1 -0.000002618 -0.000002996 0.000002255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014103 RMS 0.000003551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012618 RMS 0.000002361 Search for a saddle point. Step number 24 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 10 11 12 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07537 0.00157 0.00228 0.00348 0.00494 Eigenvalues --- 0.00796 0.02044 0.02457 0.03206 0.04452 Eigenvalues --- 0.04503 0.04529 0.04600 0.04622 0.04628 Eigenvalues --- 0.04708 0.04713 0.04861 0.05507 0.06668 Eigenvalues --- 0.06828 0.08012 0.08121 0.10809 0.11690 Eigenvalues --- 0.11792 0.11881 0.12365 0.12457 0.13432 Eigenvalues --- 0.13589 0.13961 0.14470 0.14547 0.15218 Eigenvalues --- 0.17478 0.17641 0.18121 0.21747 0.23788 Eigenvalues --- 0.24296 0.26014 0.26267 0.26878 0.29070 Eigenvalues --- 0.31229 0.32766 0.32881 0.32885 0.33080 Eigenvalues --- 0.33208 0.33433 0.33888 0.34098 0.34348 Eigenvalues --- 0.34650 0.35235 0.35982 0.39600 0.74811 Eigenvectors required to have negative eigenvalues: R9 D45 R19 D44 R5 1 0.72400 0.35460 -0.23754 0.19161 -0.15926 A35 D35 A34 D37 D36 1 0.15693 0.15566 0.13740 -0.12987 0.12962 RFO step: Lambda0=3.541813440D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011706 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90068 -0.00001 0.00000 -0.00004 -0.00004 2.90064 R2 2.91903 -0.00000 0.00000 -0.00001 -0.00001 2.91903 R3 2.90108 -0.00000 0.00000 -0.00001 -0.00001 2.90107 R4 2.90745 -0.00000 0.00000 0.00000 0.00000 2.90745 R5 2.64792 0.00001 0.00000 0.00002 0.00002 2.64794 R6 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R7 2.04448 0.00000 0.00000 -0.00000 -0.00000 2.04448 R8 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R9 3.24634 0.00000 0.00000 0.00019 0.00019 3.24654 R10 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R11 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R12 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R13 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R14 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R15 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R16 2.06588 -0.00000 0.00000 0.00000 0.00000 2.06588 R17 2.06149 -0.00000 0.00000 -0.00000 -0.00000 2.06149 R18 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R19 2.34023 0.00001 0.00000 0.00003 0.00003 2.34025 R20 2.25082 -0.00000 0.00000 -0.00000 -0.00000 2.25082 R21 2.25185 0.00000 0.00000 0.00001 0.00001 2.25185 A1 1.86549 0.00000 0.00000 -0.00001 -0.00001 1.86548 A2 1.97724 -0.00000 0.00000 -0.00003 -0.00003 1.97721 A3 1.90839 0.00000 0.00000 0.00002 0.00002 1.90841 A4 1.90011 0.00000 0.00000 0.00000 0.00000 1.90012 A5 1.89891 -0.00000 0.00000 -0.00001 -0.00001 1.89890 A6 1.91188 0.00000 0.00000 0.00002 0.00002 1.91189 A7 2.17950 -0.00000 0.00000 0.00001 0.00001 2.17951 A8 1.96704 0.00000 0.00000 0.00003 0.00003 1.96706 A9 2.01546 -0.00000 0.00000 -0.00002 -0.00002 2.01544 A10 2.10987 0.00000 0.00000 0.00006 0.00006 2.10992 A11 2.10557 -0.00000 0.00000 -0.00001 -0.00001 2.10556 A12 1.82878 0.00000 0.00000 0.00001 0.00001 1.82878 A13 2.01043 -0.00000 0.00000 -0.00002 -0.00002 2.01041 A14 1.58350 -0.00000 0.00000 0.00003 0.00003 1.58353 A15 1.60634 -0.00000 0.00000 -0.00010 -0.00010 1.60624 A16 1.93058 -0.00000 0.00000 -0.00001 -0.00001 1.93057 A17 1.94120 0.00000 0.00000 -0.00000 -0.00000 1.94120 A18 1.93993 -0.00000 0.00000 0.00000 0.00000 1.93993 A19 1.88068 0.00000 0.00000 0.00000 0.00000 1.88068 A20 1.88567 0.00000 0.00000 0.00000 0.00000 1.88568 A21 1.88351 0.00000 0.00000 0.00001 0.00001 1.88352 A22 1.91468 -0.00000 0.00000 -0.00000 -0.00000 1.91468 A23 1.95411 0.00000 0.00000 0.00000 0.00000 1.95411 A24 1.94938 -0.00000 0.00000 -0.00001 -0.00001 1.94937 A25 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A26 1.88151 0.00000 0.00000 0.00001 0.00001 1.88152 A27 1.89207 0.00000 0.00000 0.00001 0.00001 1.89208 A28 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A29 1.93905 -0.00000 0.00000 0.00000 0.00000 1.93906 A30 1.93760 0.00000 0.00000 -0.00000 -0.00000 1.93760 A31 1.89115 0.00000 0.00000 0.00000 0.00000 1.89115 A32 1.88132 -0.00000 0.00000 -0.00000 -0.00000 1.88132 A33 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88255 A34 1.79212 -0.00000 0.00000 0.00001 0.00001 1.79213 A35 1.83927 0.00000 0.00000 -0.00004 -0.00004 1.83923 A36 2.15340 -0.00000 0.00000 -0.00001 -0.00001 2.15338 A37 1.29838 0.00001 0.00000 -0.00005 -0.00005 1.29833 D1 -1.60905 -0.00000 0.00000 -0.00015 -0.00015 -1.60920 D2 0.99697 -0.00000 0.00000 -0.00012 -0.00012 0.99684 D3 0.48371 -0.00000 0.00000 -0.00016 -0.00016 0.48354 D4 3.08972 -0.00000 0.00000 -0.00014 -0.00014 3.08958 D5 2.62144 0.00000 0.00000 -0.00015 -0.00015 2.62129 D6 -1.05573 -0.00000 0.00000 -0.00012 -0.00012 -1.05586 D7 -3.10721 -0.00000 0.00000 -0.00022 -0.00022 -3.10743 D8 -1.01790 -0.00000 0.00000 -0.00023 -0.00023 -1.01813 D9 1.08123 -0.00000 0.00000 -0.00022 -0.00022 1.08101 D10 1.03433 0.00000 0.00000 -0.00019 -0.00019 1.03414 D11 3.12364 0.00000 0.00000 -0.00019 -0.00019 3.12344 D12 -1.06042 0.00000 0.00000 -0.00018 -0.00018 -1.06060 D13 -1.04828 -0.00000 0.00000 -0.00021 -0.00021 -1.04849 D14 1.04102 -0.00000 0.00000 -0.00021 -0.00021 1.04081 D15 3.14015 -0.00000 0.00000 -0.00020 -0.00020 3.13995 D16 3.09872 0.00000 0.00000 0.00011 0.00011 3.09883 D17 -1.11208 0.00000 0.00000 0.00011 0.00011 -1.11197 D18 1.01359 0.00000 0.00000 0.00011 0.00011 1.01370 D19 -1.11158 0.00000 0.00000 0.00009 0.00009 -1.11149 D20 0.96081 0.00000 0.00000 0.00008 0.00008 0.96089 D21 3.08648 0.00000 0.00000 0.00009 0.00009 3.08656 D22 0.96293 0.00000 0.00000 0.00009 0.00009 0.96302 D23 3.03531 0.00000 0.00000 0.00009 0.00009 3.03540 D24 -1.12220 0.00000 0.00000 0.00009 0.00009 -1.12211 D25 3.03628 0.00000 0.00000 0.00006 0.00006 3.03635 D26 -1.14611 0.00000 0.00000 0.00007 0.00007 -1.14604 D27 0.94879 0.00000 0.00000 0.00007 0.00007 0.94886 D28 1.00469 0.00000 0.00000 0.00007 0.00007 1.00476 D29 3.10548 0.00000 0.00000 0.00007 0.00007 3.10555 D30 -1.08281 0.00000 0.00000 0.00007 0.00007 -1.08273 D31 -1.07056 -0.00000 0.00000 0.00006 0.00006 -1.07051 D32 1.03023 -0.00000 0.00000 0.00006 0.00006 1.03028 D33 3.12512 -0.00000 0.00000 0.00006 0.00006 3.12519 D34 -0.17022 0.00000 0.00000 0.00001 0.00001 -0.17021 D35 2.59701 0.00000 0.00000 0.00007 0.00007 2.59708 D36 -1.91504 0.00000 0.00000 -0.00005 -0.00005 -1.91509 D37 -2.76319 0.00000 0.00000 -0.00003 -0.00003 -2.76322 D38 0.00404 0.00000 0.00000 0.00003 0.00003 0.00407 D39 1.77518 0.00000 0.00000 -0.00009 -0.00009 1.77508 D40 -0.06390 0.00000 0.00000 0.00016 0.00016 -0.06374 D41 -2.19838 -0.00000 0.00000 0.00009 0.00009 -2.19829 D42 2.07353 0.00000 0.00000 0.00012 0.00012 2.07365 D43 2.03306 -0.00001 0.00000 -0.00012 -0.00012 2.03294 D44 -1.97594 -0.00001 0.00000 -0.00015 -0.00015 -1.97609 D45 2.06447 -0.00000 0.00000 -0.00005 -0.00005 2.06441 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.064536D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5447 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5352 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5386 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4012 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0847 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0817 -DE/DX = 0.0 ! ! R9 R(3,20) 1.7179 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0932 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0933 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0931 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0925 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0932 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0912 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0932 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0909 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0935 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2384 -DE/DX = 0.0 ! ! R20 R(19,21) 1.1911 -DE/DX = 0.0 ! ! R21 R(19,22) 1.1916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 106.8845 -DE/DX = 0.0 ! ! A2 A(2,1,11) 113.2874 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.3429 -DE/DX = 0.0 ! ! A4 A(7,1,11) 108.8684 -DE/DX = 0.0 ! ! A5 A(7,1,15) 108.7993 -DE/DX = 0.0 ! ! A6 A(11,1,15) 109.5424 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8763 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.7029 -DE/DX = 0.0 ! ! A9 A(3,2,6) 115.4776 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.8865 -DE/DX = 0.0 ! ! A11 A(2,3,5) 120.64 -DE/DX = 0.0 ! ! A12 A(2,3,20) 104.7811 -DE/DX = 0.0 ! ! A13 A(4,3,5) 115.1894 -DE/DX = 0.0 ! ! A14 A(4,3,20) 90.7279 -DE/DX = 0.0 ! ! A15 A(5,3,20) 92.0364 -DE/DX = 0.0 ! ! A16 A(1,7,8) 110.6142 -DE/DX = 0.0 ! ! A17 A(1,7,9) 111.2227 -DE/DX = 0.0 ! ! A18 A(1,7,10) 111.15 -DE/DX = 0.0 ! ! A19 A(8,7,9) 107.755 -DE/DX = 0.0 ! ! A20 A(8,7,10) 108.0412 -DE/DX = 0.0 ! ! A21 A(9,7,10) 107.9172 -DE/DX = 0.0 ! ! A22 A(1,11,12) 109.7032 -DE/DX = 0.0 ! ! A23 A(1,11,13) 111.9622 -DE/DX = 0.0 ! ! A24 A(1,11,14) 111.6914 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.0814 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.8027 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.4075 -DE/DX = 0.0 ! ! A28 A(1,15,16) 110.591 -DE/DX = 0.0 ! ! A29 A(1,15,17) 111.0996 -DE/DX = 0.0 ! ! A30 A(1,15,18) 111.0164 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.3547 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.7918 -DE/DX = 0.0 ! ! A33 A(17,15,18) 107.8617 -DE/DX = 0.0 ! ! A34 A(20,19,21) 102.6809 -DE/DX = 0.0 ! ! A35 A(20,19,22) 105.3823 -DE/DX = 0.0 ! ! A36 A(21,19,22) 123.3804 -DE/DX = 0.0 ! ! A37 A(3,20,19) 74.3917 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -92.1916 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 57.122 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 27.7144 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) 177.028 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 150.1973 -DE/DX = 0.0 ! ! D6 D(15,1,2,6) -60.4891 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -178.0299 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -58.3215 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 61.9497 -DE/DX = 0.0 ! ! D10 D(11,1,7,8) 59.2628 -DE/DX = 0.0 ! ! D11 D(11,1,7,9) 178.9711 -DE/DX = 0.0 ! ! D12 D(11,1,7,10) -60.7577 -DE/DX = 0.0 ! ! D13 D(15,1,7,8) -60.0622 -DE/DX = 0.0 ! ! D14 D(15,1,7,9) 59.6462 -DE/DX = 0.0 ! ! D15 D(15,1,7,10) 179.9174 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) 177.5436 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -63.7173 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 58.0746 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) -63.689 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) 55.0501 -DE/DX = 0.0 ! ! D21 D(7,1,11,14) 176.842 -DE/DX = 0.0 ! ! D22 D(15,1,11,12) 55.1716 -DE/DX = 0.0 ! ! D23 D(15,1,11,13) 173.9107 -DE/DX = 0.0 ! ! D24 D(15,1,11,14) -64.2974 -DE/DX = 0.0 ! ! D25 D(2,1,15,16) 173.9662 -DE/DX = 0.0 ! ! D26 D(2,1,15,17) -65.6673 -DE/DX = 0.0 ! ! D27 D(2,1,15,18) 54.3615 -DE/DX = 0.0 ! ! D28 D(7,1,15,16) 57.5645 -DE/DX = 0.0 ! ! D29 D(7,1,15,17) 177.9309 -DE/DX = 0.0 ! ! D30 D(7,1,15,18) -62.0402 -DE/DX = 0.0 ! ! D31 D(11,1,15,16) -61.3388 -DE/DX = 0.0 ! ! D32 D(11,1,15,17) 59.0276 -DE/DX = 0.0 ! ! D33 D(11,1,15,18) 179.0564 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) -9.753 -DE/DX = 0.0 ! ! D35 D(1,2,3,5) 148.7974 -DE/DX = 0.0 ! ! D36 D(1,2,3,20) -109.7235 -DE/DX = 0.0 ! ! D37 D(6,2,3,4) -158.3192 -DE/DX = 0.0 ! ! D38 D(6,2,3,5) 0.2312 -DE/DX = 0.0 ! ! D39 D(6,2,3,20) 101.7102 -DE/DX = 0.0 ! ! D40 D(2,3,20,19) -3.6614 -DE/DX = 0.0 ! ! D41 D(4,3,20,19) -125.9581 -DE/DX = 0.0 ! ! D42 D(5,3,20,19) 118.8047 -DE/DX = 0.0 ! ! D43 D(21,19,20,3) 116.4857 -DE/DX = 0.0 ! ! D44 D(22,19,20,3) -113.2129 -DE/DX = 0.0 ! ! D45 D(20,19,21,22) 118.2851 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043451 0.006976 0.033361 2 6 0 0.128301 0.098460 1.563254 3 6 0 1.252827 -0.245205 2.325323 4 1 0 2.095645 -0.751906 1.874316 5 1 0 1.466314 0.265910 3.254391 6 1 0 -0.484848 0.895588 1.969612 7 6 0 0.463997 1.385449 -0.522525 8 1 0 0.391719 1.398948 -1.613284 9 1 0 -0.178703 2.180895 -0.135947 10 1 0 1.495171 1.623287 -0.248603 11 6 0 0.961663 -1.069625 -0.562126 12 1 0 0.823156 -1.114081 -1.644910 13 1 0 2.017639 -0.851527 -0.382175 14 1 0 0.740005 -2.058085 -0.156576 15 6 0 -1.411975 -0.271508 -0.380560 16 1 0 -1.516092 -0.234924 -1.468190 17 1 0 -1.736606 -1.254778 -0.037271 18 1 0 -2.090136 0.473171 0.045256 19 5 0 -0.208423 -1.323822 2.528549 20 1 0 0.801090 -1.683350 3.149231 21 1 0 -0.378334 -2.220863 1.763611 22 1 0 -1.000219 -1.015822 3.364112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534973 0.000000 3 C 2.603704 1.401218 0.000000 4 H 2.859461 2.165716 1.081894 0.000000 5 H 3.530810 2.162929 1.081657 1.826639 0.000000 6 H 2.194948 1.084661 2.108898 3.063047 2.419542 7 C 1.544687 2.473764 3.375133 3.602139 4.064862 8 H 2.184105 3.442535 4.354006 4.437667 5.112023 9 H 2.191789 2.705193 3.740734 4.220798 4.227013 10 H 2.190767 2.734275 3.189841 3.241743 3.756896 11 C 1.535184 2.564401 3.016920 2.706124 4.074816 12 H 2.163632 3.499342 4.086846 3.759701 5.130416 13 H 2.192514 2.873459 2.878039 2.260036 3.844117 14 H 2.187634 2.825365 3.115982 2.769185 4.190844 15 C 1.538554 2.507536 3.797849 4.197456 4.667572 16 H 2.178381 3.464798 4.696568 4.948157 5.607883 17 H 2.183029 2.805497 3.941801 4.311983 4.837998 18 H 2.183958 2.714072 4.109765 4.729380 4.794772 19 B 2.839089 1.751589 1.827557 2.462486 2.420503 20 H 3.624895 2.478470 1.717891 2.041780 2.062327 21 H 2.852181 2.382453 2.622867 2.879351 3.436451 22 H 3.637206 2.399640 2.597912 3.445797 2.781845 6 7 8 9 10 6 H 0.000000 7 C 2.711276 0.000000 8 H 3.722752 1.093234 0.000000 9 H 2.485783 1.093270 1.766167 0.000000 10 H 3.061127 1.093124 1.769263 1.767901 0.000000 11 C 3.516269 2.505320 2.742922 3.471015 2.763097 12 H 4.337558 2.763403 2.549991 3.759994 3.145547 13 H 3.853018 2.727190 3.037084 3.752350 2.532888 14 H 3.839938 3.473907 3.767543 4.337442 3.759156 15 C 2.782981 2.506977 2.750153 2.755917 3.472630 16 H 3.762978 2.727755 2.516015 3.065887 3.742733 17 H 3.196647 3.471156 3.749112 3.773678 4.332702 18 H 2.541364 2.770961 3.125288 2.569579 3.776712 19 B 2.305342 4.135378 4.992837 4.402665 4.393206 20 H 3.113849 4.797182 5.687679 5.165731 4.791750 21 H 3.125068 4.352175 5.009933 4.798296 4.726153 22 H 2.421513 4.797497 5.704654 4.810853 5.122849 11 12 13 14 15 11 C 0.000000 12 H 1.092512 0.000000 13 H 1.093176 1.757903 0.000000 14 H 1.091172 1.764425 1.771730 0.000000 15 C 2.510799 2.702650 3.478315 2.805894 0.000000 16 H 2.767119 2.505239 3.747916 3.183428 1.093215 17 H 2.755070 3.026001 3.791560 2.606365 1.090895 18 H 3.473127 3.723345 4.337204 3.802327 1.093512 19 B 3.314512 4.304173 3.694689 2.940842 3.319460 20 H 3.765184 4.827871 3.826585 3.327540 4.398906 21 H 2.920615 3.779756 3.495736 2.228070 3.076664 22 H 4.389444 5.331477 4.813432 4.063242 3.840067 16 17 18 19 20 16 H 0.000000 17 H 1.770948 0.000000 18 H 1.766762 1.765672 0.000000 19 B 4.343917 2.987230 3.596772 0.000000 20 H 5.365431 4.096019 4.758616 1.238396 0.000000 21 H 3.960174 2.453854 3.625028 1.191085 1.897342 22 H 4.922100 3.488377 3.797344 1.191625 1.932998 21 22 21 H 0.000000 22 H 2.097730 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678063 -0.014838 -0.001943 2 6 0 -0.728822 0.133258 -0.597664 3 6 0 -1.750454 0.922689 -0.053164 4 1 0 -1.647190 1.364759 0.928878 5 1 0 -2.486651 1.389906 -0.693245 6 1 0 -0.738044 0.038403 -1.678130 7 6 0 1.564549 1.057538 -0.672920 8 1 0 2.595192 0.983327 -0.315948 9 1 0 1.578480 0.936309 -1.759359 10 1 0 1.201274 2.064484 -0.451532 11 6 0 0.717635 0.189038 1.519128 12 1 0 1.734055 0.028177 1.886002 13 1 0 0.430803 1.204985 1.803053 14 1 0 0.061123 -0.511855 2.037199 15 6 0 1.234661 -1.406481 -0.349324 16 1 0 2.275600 -1.495572 -0.027410 17 1 0 0.656214 -2.193345 0.136779 18 1 0 1.202110 -1.583848 -1.427865 19 5 0 -2.024895 -0.883424 -0.002168 20 1 0 -2.899600 -0.202711 0.550232 21 1 0 -1.573837 -1.513536 0.902370 22 1 0 -2.558849 -1.379594 -0.944866 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5126816 1.9630811 1.8178547 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22423 -10.19392 -10.18690 -10.16281 -10.16023 Alpha occ. eigenvalues -- -10.15542 -6.69598 -0.84919 -0.78827 -0.69318 Alpha occ. eigenvalues -- -0.68890 -0.62860 -0.54900 -0.51602 -0.49415 Alpha occ. eigenvalues -- -0.47207 -0.44072 -0.43648 -0.40612 -0.39571 Alpha occ. eigenvalues -- -0.38567 -0.37053 -0.34653 -0.33914 -0.33696 Alpha occ. eigenvalues -- -0.33066 -0.31063 -0.28086 Alpha virt. eigenvalues -- -0.01876 -0.00155 0.01521 0.01726 0.02503 Alpha virt. eigenvalues -- 0.03905 0.04295 0.04786 0.05146 0.05410 Alpha virt. eigenvalues -- 0.07064 0.07715 0.07923 0.08468 0.08523 Alpha virt. eigenvalues -- 0.08700 0.09902 0.10729 0.11353 0.11853 Alpha virt. eigenvalues -- 0.12177 0.12527 0.13238 0.14543 0.16151 Alpha virt. eigenvalues -- 0.16221 0.16855 0.17875 0.18515 0.19510 Alpha virt. eigenvalues -- 0.19913 0.20355 0.20531 0.21015 0.22144 Alpha virt. eigenvalues -- 0.22431 0.23353 0.24129 0.24889 0.25519 Alpha virt. eigenvalues -- 0.25831 0.26786 0.27054 0.28237 0.28741 Alpha virt. eigenvalues -- 0.30632 0.30857 0.31396 0.32819 0.34389 Alpha virt. eigenvalues -- 0.36051 0.38513 0.39111 0.39778 0.42968 Alpha virt. eigenvalues -- 0.44166 0.44530 0.45472 0.48130 0.48371 Alpha virt. eigenvalues -- 0.49099 0.49790 0.50893 0.52167 0.53494 Alpha virt. eigenvalues -- 0.55110 0.56693 0.57215 0.57538 0.58565 Alpha virt. eigenvalues -- 0.59522 0.60554 0.61224 0.63067 0.63541 Alpha virt. eigenvalues -- 0.63691 0.64251 0.64960 0.65500 0.66823 Alpha virt. eigenvalues -- 0.67973 0.68425 0.69139 0.72809 0.73200 Alpha virt. eigenvalues -- 0.75180 0.75642 0.75899 0.77268 0.78840 Alpha virt. eigenvalues -- 0.79711 0.82372 0.83594 0.85334 0.87325 Alpha virt. eigenvalues -- 0.89576 0.90710 0.91790 0.95398 0.97343 Alpha virt. eigenvalues -- 1.00002 1.03014 1.04887 1.06027 1.07478 Alpha virt. eigenvalues -- 1.09075 1.10824 1.13397 1.15580 1.17974 Alpha virt. eigenvalues -- 1.19072 1.20270 1.21182 1.22941 1.25419 Alpha virt. eigenvalues -- 1.26297 1.29110 1.33079 1.35703 1.37639 Alpha virt. eigenvalues -- 1.38399 1.38493 1.43975 1.45416 1.47172 Alpha virt. eigenvalues -- 1.48838 1.50857 1.51021 1.51965 1.54180 Alpha virt. eigenvalues -- 1.55569 1.62475 1.65245 1.72170 1.77884 Alpha virt. eigenvalues -- 1.78614 1.81524 1.83644 1.84826 1.86951 Alpha virt. eigenvalues -- 1.90198 1.90738 1.91602 1.94408 1.95472 Alpha virt. eigenvalues -- 1.99520 1.99670 2.02293 2.05918 2.06319 Alpha virt. eigenvalues -- 2.09468 2.12877 2.14648 2.18990 2.21706 Alpha virt. eigenvalues -- 2.23199 2.23893 2.25697 2.26396 2.27687 Alpha virt. eigenvalues -- 2.29271 2.30864 2.33689 2.34142 2.35407 Alpha virt. eigenvalues -- 2.37124 2.37704 2.40580 2.41347 2.42039 Alpha virt. eigenvalues -- 2.42316 2.44213 2.45402 2.47908 2.50828 Alpha virt. eigenvalues -- 2.52391 2.54901 2.58992 2.61931 2.66306 Alpha virt. eigenvalues -- 2.68423 2.69401 2.72632 2.73217 2.75348 Alpha virt. eigenvalues -- 2.78560 2.80113 2.83090 2.88681 2.92127 Alpha virt. eigenvalues -- 2.93749 2.96520 3.01727 3.07681 3.09233 Alpha virt. eigenvalues -- 3.13657 3.16813 3.17616 3.20526 3.23408 Alpha virt. eigenvalues -- 3.25427 3.26454 3.28344 3.32360 3.32544 Alpha virt. eigenvalues -- 3.34031 3.35526 3.38537 3.42796 3.43630 Alpha virt. eigenvalues -- 3.49003 3.54985 3.58154 3.58646 3.59847 Alpha virt. eigenvalues -- 3.62151 3.63797 3.64995 3.66463 3.67163 Alpha virt. eigenvalues -- 3.69709 3.70144 3.74640 3.77133 3.80570 Alpha virt. eigenvalues -- 3.83068 3.88543 3.88751 3.93689 3.97261 Alpha virt. eigenvalues -- 4.02479 4.09453 4.16631 4.18616 4.22847 Alpha virt. eigenvalues -- 4.23659 4.24420 4.30832 4.32552 4.36048 Alpha virt. eigenvalues -- 4.48044 4.50715 4.52815 4.87891 14.85655 Alpha virt. eigenvalues -- 23.78068 23.95840 23.99428 24.06639 24.07210 Alpha virt. eigenvalues -- 24.09248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.427777 -0.288832 0.038680 0.026269 0.002505 -0.015532 2 C -0.288832 5.806210 0.136935 -0.070629 -0.046086 0.366471 3 C 0.038680 0.136935 5.489272 0.417412 0.427244 -0.020829 4 H 0.026269 -0.070629 0.417412 0.540259 -0.030550 0.005786 5 H 0.002505 -0.046086 0.427244 -0.030550 0.534853 -0.009034 6 H -0.015532 0.366471 -0.020829 0.005786 -0.009034 0.589623 7 C 0.293389 -0.125282 0.089326 -0.007372 0.005580 -0.011428 8 H -0.046988 0.036244 -0.000554 -0.000091 0.000024 0.000003 9 H -0.013264 -0.021985 -0.000502 0.000075 0.000057 0.003723 10 H -0.012594 -0.015758 0.004997 -0.000250 -0.000124 -0.000252 11 C -0.004516 0.182406 -0.105487 0.004273 -0.000923 0.007584 12 H -0.009068 0.026535 0.005127 -0.000316 0.000004 -0.000225 13 H -0.004706 -0.011868 -0.013844 0.000769 0.000311 -0.000166 14 H -0.044245 0.013723 -0.012523 -0.000025 -0.000046 -0.000014 15 C -0.027965 0.123908 -0.062918 -0.002472 -0.001433 -0.000667 16 H -0.044496 0.035121 -0.001395 -0.000017 0.000016 -0.000322 17 H -0.000961 -0.017058 -0.000103 0.000076 -0.000028 0.000069 18 H 0.017228 -0.034220 0.004759 0.000029 -0.000015 0.002938 19 B 0.088599 0.133733 -0.026919 -0.009608 -0.014108 -0.009894 20 H -0.027845 -0.051612 0.102289 -0.021632 -0.024110 0.003646 21 H 0.085044 -0.060351 -0.037747 0.000281 0.001615 0.002400 22 H -0.022196 0.010110 -0.058392 0.001525 0.000203 -0.011021 7 8 9 10 11 12 1 C 0.293389 -0.046988 -0.013264 -0.012594 -0.004516 -0.009068 2 C -0.125282 0.036244 -0.021985 -0.015758 0.182406 0.026535 3 C 0.089326 -0.000554 -0.000502 0.004997 -0.105487 0.005127 4 H -0.007372 -0.000091 0.000075 -0.000250 0.004273 -0.000316 5 H 0.005580 0.000024 0.000057 -0.000124 -0.000923 0.000004 6 H -0.011428 0.000003 0.003723 -0.000252 0.007584 -0.000225 7 C 5.371085 0.405632 0.399143 0.397455 -0.136496 -0.019035 8 H 0.405632 0.559833 -0.029033 -0.029515 -0.015695 0.001803 9 H 0.399143 -0.029033 0.563800 -0.029884 0.024538 0.000027 10 H 0.397455 -0.029515 -0.029884 0.563392 -0.021080 -0.000020 11 C -0.136496 -0.015695 0.024538 -0.021080 5.492953 0.400101 12 H -0.019035 0.001803 0.000027 -0.000020 0.400101 0.551377 13 H -0.004881 0.000164 0.000040 0.001607 0.379724 -0.029774 14 H 0.017543 0.000120 -0.000388 -0.000027 0.433680 -0.027783 15 C -0.138779 -0.004409 -0.016417 0.027495 -0.026305 -0.024115 16 H -0.012925 0.001892 -0.000051 0.000082 -0.018241 0.001993 17 H 0.022492 0.000038 0.000014 -0.000423 -0.021058 -0.000222 18 H -0.017212 0.000139 0.001624 -0.000053 0.025299 0.000179 19 B -0.014493 0.000511 0.001424 -0.001772 -0.035101 0.000826 20 H -0.002523 0.000029 0.000018 0.000031 -0.006122 0.000017 21 H 0.007386 -0.000022 0.000016 0.000008 -0.028885 -0.000070 22 H -0.000728 0.000005 0.000015 0.000000 0.002503 0.000016 13 14 15 16 17 18 1 C -0.004706 -0.044245 -0.027965 -0.044496 -0.000961 0.017228 2 C -0.011868 0.013723 0.123908 0.035121 -0.017058 -0.034220 3 C -0.013844 -0.012523 -0.062918 -0.001395 -0.000103 0.004759 4 H 0.000769 -0.000025 -0.002472 -0.000017 0.000076 0.000029 5 H 0.000311 -0.000046 -0.001433 0.000016 -0.000028 -0.000015 6 H -0.000166 -0.000014 -0.000667 -0.000322 0.000069 0.002938 7 C -0.004881 0.017543 -0.138779 -0.012925 0.022492 -0.017212 8 H 0.000164 0.000120 -0.004409 0.001892 0.000038 0.000139 9 H 0.000040 -0.000388 -0.016417 -0.000051 0.000014 0.001624 10 H 0.001607 -0.000027 0.027495 0.000082 -0.000423 -0.000053 11 C 0.379724 0.433680 -0.026305 -0.018241 -0.021058 0.025299 12 H -0.029774 -0.027783 -0.024115 0.001993 -0.000222 0.000179 13 H 0.581223 -0.032118 0.027075 0.000028 -0.000113 -0.000454 14 H -0.032118 0.531898 -0.017992 0.000003 0.001417 -0.000076 15 C 0.027075 -0.017992 5.448997 0.416477 0.406938 0.373499 16 H 0.000028 0.000003 0.416477 0.568642 -0.029936 -0.031032 17 H -0.000113 0.001417 0.406938 -0.029936 0.536278 -0.027562 18 H -0.000454 -0.000076 0.373499 -0.031032 -0.027562 0.565935 19 B 0.000050 -0.005037 -0.044994 0.000424 -0.003991 0.001599 20 H 0.000312 -0.000608 0.013093 -0.000017 -0.000159 -0.000013 21 H 0.000367 -0.000111 -0.024868 -0.000092 -0.000377 0.000092 22 H -0.000018 0.000125 0.009052 0.000012 0.000186 0.000207 19 20 21 22 1 C 0.088599 -0.027845 0.085044 -0.022196 2 C 0.133733 -0.051612 -0.060351 0.010110 3 C -0.026919 0.102289 -0.037747 -0.058392 4 H -0.009608 -0.021632 0.000281 0.001525 5 H -0.014108 -0.024110 0.001615 0.000203 6 H -0.009894 0.003646 0.002400 -0.011021 7 C -0.014493 -0.002523 0.007386 -0.000728 8 H 0.000511 0.000029 -0.000022 0.000005 9 H 0.001424 0.000018 0.000016 0.000015 10 H -0.001772 0.000031 0.000008 0.000000 11 C -0.035101 -0.006122 -0.028885 0.002503 12 H 0.000826 0.000017 -0.000070 0.000016 13 H 0.000050 0.000312 0.000367 -0.000018 14 H -0.005037 -0.000608 -0.000111 0.000125 15 C -0.044994 0.013093 -0.024868 0.009052 16 H 0.000424 -0.000017 -0.000092 0.000012 17 H -0.003991 -0.000159 -0.000377 0.000186 18 H 0.001599 -0.000013 0.000092 0.000207 19 B 3.811065 0.304414 0.451190 0.466127 20 H 0.304414 0.634291 -0.014656 -0.013220 21 H 0.451190 -0.014656 0.673709 -0.017323 22 H 0.466127 -0.013220 -0.017323 0.670236 Mulliken charges: 1 1 C 0.583715 2 C -0.127715 3 C -0.374827 4 H 0.146208 5 H 0.154046 6 H 0.097140 7 C -0.517878 8 H 0.119868 9 H 0.117010 10 H 0.116687 11 C -0.533155 12 H 0.122624 13 H 0.106271 14 H 0.142484 15 C -0.453201 16 H 0.113835 17 H 0.134482 18 H 0.117107 19 B -0.094046 20 H 0.104376 21 H -0.037606 22 H -0.037425 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.583715 2 C -0.030575 3 C -0.074573 7 C -0.164314 11 C -0.161776 15 C -0.087776 19 B -0.064702 Electronic spatial extent (au): = 879.1496 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8578 Y= 2.2394 Z= -0.0856 Tot= 2.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0832 YY= -50.5907 ZZ= -48.5632 XY= -5.7328 XZ= 0.2151 YZ= 0.2042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0042 YY= -0.5117 ZZ= 1.5159 XY= -5.7328 XZ= 0.2151 YZ= 0.2042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5457 YYY= 11.2508 ZZZ= -3.7202 XYY= 4.4501 XXY= 15.0124 XXZ= 1.3925 XZZ= 3.4720 YZZ= 3.2813 YYZ= 1.6775 XYZ= 0.6998 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.3956 YYYY= -341.2286 ZZZZ= -267.2743 XXXY= -48.2647 XXXZ= 5.2431 YYYX= -23.4783 YYYZ= 0.9123 ZZZX= -0.7390 ZZZY= 0.8074 XXYY= -183.7152 XXZZ= -165.5334 YYZZ= -102.1812 XXYZ= -3.8579 YYXZ= 0.1934 ZZXY= -10.0452 N-N= 3.225252263503D+02 E-N=-1.251030935843D+03 KE= 2.611689953812D+02 B after Tr= -0.037622 0.000191 -0.003489 Rot= 0.999978 -0.003539 -0.002508 0.005073 Ang= -0.76 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,3,A4,4,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,7,B9,1,A8,2,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 H,11,B13,1,A12,2,D11,0 C,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,15,B16,1,A15,2,D14,0 H,15,B17,1,A16,2,D15,0 B,3,B18,2,A17,1,D16,0 H,19,B19,3,A18,2,D17,0 H,19,B20,20,A19,3,D18,0 H,19,B21,20,A20,21,D19,0 Variables: B1=1.53497265 B2=1.40121845 B3=1.08189441 B4=1.08165705 B5=1.08466145 B6=1.54468665 B7=1.09323425 B8=1.09327026 B9=1.09312428 B10=1.53518351 B11=1.09251192 B12=1.09317591 B13=1.09117198 B14=1.53855371 B15=1.09321487 B16=1.09089473 B17=1.09351218 B18=1.82755722 B19=1.23839558 B20=1.19108501 B21=1.19162514 A1=124.87630918 A2=120.88653921 A3=120.6400227 A4=115.47756077 A5=106.8844556 A6=110.6142057 A7=111.22273571 A8=111.1499571 A9=113.28737964 A10=109.70318078 A11=111.96216837 A12=111.69144878 A13=109.34290425 A14=110.59097965 A15=111.09962193 A16=111.01642029 A17=64.12257222 A18=64.8677065 A19=102.68086152 A20=105.38233976 D1=-9.75298049 D2=148.79744702 D3=-158.31922755 D4=-92.19160392 D5=-178.02987331 D6=-58.32150552 D7=61.94969771 D8=27.71442772 D9=177.54359164 D10=-63.71730318 D11=58.07463549 D12=150.19729856 D13=173.96619528 D14=-65.66733649 D15=54.36149411 D16=-112.37850809 D17=176.06482656 D18=116.48574774 D19=130.30135701 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C6H15B1\ESSELMAN\23-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq\\C6H15 B anti-Markovnikov TS\\0,1\C,0.04345084,0.0069762583,0.033361017\C,0.1 283009277,0.0984601976,1.5632538802\C,1.2528266529,-0.2452051799,2.325 3228723\H,2.095644801,-0.7519059858,1.8743158091\H,1.4663142495,0.2659 095705,3.2543905398\H,-0.4848478705,0.8955877155,1.9696117719\C,0.4639 972367,1.3854494518,-0.5225249587\H,0.3917190945,1.3989478701,-1.61328 37705\H,-0.1787030714,2.1808950172,-0.1359469925\H,1.4951714612,1.6232 874835,-0.2486025681\C,0.9616629769,-1.0696250651,-0.5621257245\H,0.82 3155564,-1.1140811596,-1.6449099327\H,2.0176386546,-0.8515268528,-0.38 21754029\H,0.7400045896,-2.0580851945,-0.1565761943\C,-1.4119747308,-0 .2715082031,-0.3805596659\H,-1.5160916427,-0.2349244202,-1.4681901444\ H,-1.7366064414,-1.254777563,-0.0372712585\H,-2.0901362842,0.473170521 6,0.045256473\B,-0.2084230307,-1.3238218608,2.5285488677\H,0.801090235 7,-1.683349574,3.1492310658\H,-0.378334429,-2.2208632623,1.7636107375\ H,-1.0002187777,-1.015822036,3.3641121999\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-262.5553444\RMSD=4.548e-09\RMSF=3.551e-06\Dipole=0.6717742 ,0.5989408,-0.2850335\Quadrupole=1.3809797,-1.1425932,-0.2383865,-1.34 73554,2.934936,2.671485\PG=C01 [X(C6H15B1)]\\@ The archive entry for this job was punched. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 3 hours 10 minutes 53.9 seconds. Elapsed time: 0 days 0 hours 12 minutes 6.9 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 09:36:36 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=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-1704971/262231/Gau-202786.chk" -------------------------- C6H15B anti-Markovnikov TS -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.04345084,0.0069762583,0.033361017 C,0,0.1283009277,0.0984601976,1.5632538802 C,0,1.2528266529,-0.2452051799,2.3253228723 H,0,2.095644801,-0.7519059858,1.8743158091 H,0,1.4663142495,0.2659095705,3.2543905398 H,0,-0.4848478705,0.8955877155,1.9696117719 C,0,0.4639972367,1.3854494518,-0.5225249587 H,0,0.3917190945,1.3989478701,-1.6132837705 H,0,-0.1787030714,2.1808950172,-0.1359469925 H,0,1.4951714612,1.6232874835,-0.2486025681 C,0,0.9616629769,-1.0696250651,-0.5621257245 H,0,0.823155564,-1.1140811596,-1.6449099327 H,0,2.0176386546,-0.8515268528,-0.3821754029 H,0,0.7400045896,-2.0580851945,-0.1565761943 C,0,-1.4119747308,-0.2715082031,-0.3805596659 H,0,-1.5160916427,-0.2349244202,-1.4681901444 H,0,-1.7366064414,-1.254777563,-0.0372712585 H,0,-2.0901362842,0.4731705216,0.045256473 B,0,-0.2084230307,-1.3238218608,2.5285488677 H,0,0.8010902357,-1.683349574,3.1492310658 H,0,-0.378334429,-2.2208632623,1.7636107375 H,0,-1.0002187777,-1.015822036,3.3641121999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5447 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5352 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5386 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4012 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0847 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.7179 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0932 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0931 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0925 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0932 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0932 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0909 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2384 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.1911 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.1916 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 106.8845 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 113.2874 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.3429 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 108.8684 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 108.7993 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 109.5424 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.8763 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 112.7029 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 115.4776 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.8865 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 120.64 calculate D2E/DX2 analytically ! ! A12 A(2,3,20) 104.7811 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 115.1894 calculate D2E/DX2 analytically ! ! A14 A(4,3,20) 90.7279 calculate D2E/DX2 analytically ! ! A15 A(5,3,20) 92.0364 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 110.6142 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 111.2227 calculate D2E/DX2 analytically ! ! A18 A(1,7,10) 111.15 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 107.755 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 108.0412 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 107.9172 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 109.7032 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 111.9622 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 111.6914 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.0814 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.8027 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4075 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 110.591 calculate D2E/DX2 analytically ! ! A29 A(1,15,17) 111.0996 calculate D2E/DX2 analytically ! ! A30 A(1,15,18) 111.0164 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.3547 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.7918 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 107.8617 calculate D2E/DX2 analytically ! ! A34 A(20,19,21) 102.6809 calculate D2E/DX2 analytically ! ! A35 A(20,19,22) 105.3823 calculate D2E/DX2 analytically ! ! A36 A(21,19,22) 123.3804 calculate D2E/DX2 analytically ! ! A37 A(3,20,19) 74.3917 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -92.1916 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 57.122 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 27.7144 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,6) 177.028 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 150.1973 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,6) -60.4891 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -178.0299 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -58.3215 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 61.9497 calculate D2E/DX2 analytically ! ! D10 D(11,1,7,8) 59.2628 calculate D2E/DX2 analytically ! ! D11 D(11,1,7,9) 178.9711 calculate D2E/DX2 analytically ! ! D12 D(11,1,7,10) -60.7577 calculate D2E/DX2 analytically ! ! D13 D(15,1,7,8) -60.0622 calculate D2E/DX2 analytically ! ! D14 D(15,1,7,9) 59.6462 calculate D2E/DX2 analytically ! ! D15 D(15,1,7,10) 179.9174 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) 177.5436 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -63.7173 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) 58.0746 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) -63.689 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) 55.0501 calculate D2E/DX2 analytically ! ! D21 D(7,1,11,14) 176.842 calculate D2E/DX2 analytically ! ! D22 D(15,1,11,12) 55.1716 calculate D2E/DX2 analytically ! ! D23 D(15,1,11,13) 173.9107 calculate D2E/DX2 analytically ! ! D24 D(15,1,11,14) -64.2974 calculate D2E/DX2 analytically ! ! D25 D(2,1,15,16) 173.9662 calculate D2E/DX2 analytically ! ! D26 D(2,1,15,17) -65.6673 calculate D2E/DX2 analytically ! ! D27 D(2,1,15,18) 54.3615 calculate D2E/DX2 analytically ! ! D28 D(7,1,15,16) 57.5645 calculate D2E/DX2 analytically ! ! D29 D(7,1,15,17) 177.9309 calculate D2E/DX2 analytically ! ! D30 D(7,1,15,18) -62.0402 calculate D2E/DX2 analytically ! ! D31 D(11,1,15,16) -61.3388 calculate D2E/DX2 analytically ! ! D32 D(11,1,15,17) 59.0276 calculate D2E/DX2 analytically ! ! D33 D(11,1,15,18) 179.0564 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,4) -9.753 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,5) 148.7974 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,20) -109.7235 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,4) -158.3192 calculate D2E/DX2 analytically ! ! D38 D(6,2,3,5) 0.2312 calculate D2E/DX2 analytically ! ! D39 D(6,2,3,20) 101.7102 calculate D2E/DX2 analytically ! ! D40 D(2,3,20,19) -3.6614 calculate D2E/DX2 analytically ! ! D41 D(4,3,20,19) -125.9581 calculate D2E/DX2 analytically ! ! D42 D(5,3,20,19) 118.8047 calculate D2E/DX2 analytically ! ! D43 D(21,19,20,3) 116.4857 calculate D2E/DX2 analytically ! ! D44 D(22,19,20,3) -113.2129 calculate D2E/DX2 analytically ! ! D45 D(20,19,21,22) 118.2851 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 0.043451 0.006976 0.033361 2 6 0 0.128301 0.098460 1.563254 3 6 0 1.252827 -0.245205 2.325323 4 1 0 2.095645 -0.751906 1.874316 5 1 0 1.466314 0.265910 3.254391 6 1 0 -0.484848 0.895588 1.969612 7 6 0 0.463997 1.385449 -0.522525 8 1 0 0.391719 1.398948 -1.613284 9 1 0 -0.178703 2.180895 -0.135947 10 1 0 1.495171 1.623287 -0.248603 11 6 0 0.961663 -1.069625 -0.562126 12 1 0 0.823156 -1.114081 -1.644910 13 1 0 2.017639 -0.851527 -0.382175 14 1 0 0.740005 -2.058085 -0.156576 15 6 0 -1.411975 -0.271508 -0.380560 16 1 0 -1.516092 -0.234924 -1.468190 17 1 0 -1.736606 -1.254778 -0.037271 18 1 0 -2.090136 0.473171 0.045256 19 5 0 -0.208423 -1.323822 2.528549 20 1 0 0.801090 -1.683350 3.149231 21 1 0 -0.378334 -2.220863 1.763611 22 1 0 -1.000219 -1.015822 3.364112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534973 0.000000 3 C 2.603704 1.401218 0.000000 4 H 2.859461 2.165716 1.081894 0.000000 5 H 3.530810 2.162929 1.081657 1.826639 0.000000 6 H 2.194948 1.084661 2.108898 3.063047 2.419542 7 C 1.544687 2.473764 3.375133 3.602139 4.064862 8 H 2.184105 3.442535 4.354006 4.437667 5.112023 9 H 2.191789 2.705193 3.740734 4.220798 4.227013 10 H 2.190767 2.734275 3.189841 3.241743 3.756896 11 C 1.535184 2.564401 3.016920 2.706124 4.074816 12 H 2.163632 3.499342 4.086846 3.759701 5.130416 13 H 2.192514 2.873459 2.878039 2.260036 3.844117 14 H 2.187634 2.825365 3.115982 2.769185 4.190844 15 C 1.538554 2.507536 3.797849 4.197456 4.667572 16 H 2.178381 3.464798 4.696568 4.948157 5.607883 17 H 2.183029 2.805497 3.941801 4.311983 4.837998 18 H 2.183958 2.714072 4.109765 4.729380 4.794772 19 B 2.839089 1.751589 1.827557 2.462486 2.420503 20 H 3.624895 2.478470 1.717891 2.041780 2.062327 21 H 2.852181 2.382453 2.622867 2.879351 3.436451 22 H 3.637206 2.399640 2.597912 3.445797 2.781845 6 7 8 9 10 6 H 0.000000 7 C 2.711276 0.000000 8 H 3.722752 1.093234 0.000000 9 H 2.485783 1.093270 1.766167 0.000000 10 H 3.061127 1.093124 1.769263 1.767901 0.000000 11 C 3.516269 2.505320 2.742922 3.471015 2.763097 12 H 4.337558 2.763403 2.549991 3.759994 3.145547 13 H 3.853018 2.727190 3.037084 3.752350 2.532888 14 H 3.839938 3.473907 3.767543 4.337442 3.759156 15 C 2.782981 2.506977 2.750153 2.755917 3.472630 16 H 3.762978 2.727755 2.516015 3.065887 3.742733 17 H 3.196647 3.471156 3.749112 3.773678 4.332702 18 H 2.541364 2.770961 3.125288 2.569579 3.776712 19 B 2.305342 4.135378 4.992837 4.402665 4.393206 20 H 3.113849 4.797182 5.687679 5.165731 4.791750 21 H 3.125068 4.352175 5.009933 4.798296 4.726153 22 H 2.421513 4.797497 5.704654 4.810853 5.122849 11 12 13 14 15 11 C 0.000000 12 H 1.092512 0.000000 13 H 1.093176 1.757903 0.000000 14 H 1.091172 1.764425 1.771730 0.000000 15 C 2.510799 2.702650 3.478315 2.805894 0.000000 16 H 2.767119 2.505239 3.747916 3.183428 1.093215 17 H 2.755070 3.026001 3.791560 2.606365 1.090895 18 H 3.473127 3.723345 4.337204 3.802327 1.093512 19 B 3.314512 4.304173 3.694689 2.940842 3.319460 20 H 3.765184 4.827871 3.826585 3.327540 4.398906 21 H 2.920615 3.779756 3.495736 2.228070 3.076664 22 H 4.389444 5.331477 4.813432 4.063242 3.840067 16 17 18 19 20 16 H 0.000000 17 H 1.770948 0.000000 18 H 1.766762 1.765672 0.000000 19 B 4.343917 2.987230 3.596772 0.000000 20 H 5.365431 4.096019 4.758616 1.238396 0.000000 21 H 3.960174 2.453854 3.625028 1.191085 1.897342 22 H 4.922100 3.488377 3.797344 1.191625 1.932998 21 22 21 H 0.000000 22 H 2.097730 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678063 -0.014838 -0.001943 2 6 0 -0.728822 0.133258 -0.597664 3 6 0 -1.750454 0.922689 -0.053164 4 1 0 -1.647190 1.364759 0.928878 5 1 0 -2.486651 1.389906 -0.693245 6 1 0 -0.738044 0.038403 -1.678130 7 6 0 1.564549 1.057538 -0.672920 8 1 0 2.595192 0.983327 -0.315948 9 1 0 1.578480 0.936309 -1.759359 10 1 0 1.201274 2.064484 -0.451532 11 6 0 0.717635 0.189038 1.519128 12 1 0 1.734055 0.028177 1.886002 13 1 0 0.430803 1.204985 1.803053 14 1 0 0.061123 -0.511855 2.037199 15 6 0 1.234661 -1.406481 -0.349324 16 1 0 2.275600 -1.495572 -0.027410 17 1 0 0.656214 -2.193345 0.136779 18 1 0 1.202110 -1.583848 -1.427865 19 5 0 -2.024895 -0.883424 -0.002168 20 1 0 -2.899600 -0.202711 0.550232 21 1 0 -1.573837 -1.513536 0.902370 22 1 0 -2.558849 -1.379594 -0.944866 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5126816 1.9630811 1.8178547 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.5252263503 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 279 RedAO= T EigKep= 9.79D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262231/Gau-202786.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) = -262.555344367 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 279 NOA= 28 NOB= 28 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.77000222D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=780848571. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.02D-14 1.45D-09 XBig12= 7.60D+01 3.72D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.02D-14 1.45D-09 XBig12= 6.65D+00 3.33D-01. 66 vectors produced by pass 2 Test12= 1.02D-14 1.45D-09 XBig12= 7.85D-02 2.74D-02. 66 vectors produced by pass 3 Test12= 1.02D-14 1.45D-09 XBig12= 1.57D-04 1.49D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.45D-09 XBig12= 1.92D-07 5.27D-05. 36 vectors produced by pass 5 Test12= 1.02D-14 1.45D-09 XBig12= 1.79D-10 1.28D-06. 5 vectors produced by pass 6 Test12= 1.02D-14 1.45D-09 XBig12= 1.30D-13 4.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 371 with 69 vectors. Isotropic polarizability for W= 0.000000 90.92 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22423 -10.19392 -10.18690 -10.16281 -10.16023 Alpha occ. eigenvalues -- -10.15542 -6.69598 -0.84919 -0.78827 -0.69318 Alpha occ. eigenvalues -- -0.68890 -0.62860 -0.54900 -0.51602 -0.49415 Alpha occ. eigenvalues -- -0.47207 -0.44072 -0.43648 -0.40612 -0.39571 Alpha occ. eigenvalues -- -0.38567 -0.37053 -0.34653 -0.33914 -0.33696 Alpha occ. eigenvalues -- -0.33066 -0.31063 -0.28086 Alpha virt. eigenvalues -- -0.01876 -0.00155 0.01521 0.01726 0.02503 Alpha virt. eigenvalues -- 0.03905 0.04295 0.04786 0.05146 0.05410 Alpha virt. eigenvalues -- 0.07064 0.07715 0.07923 0.08468 0.08523 Alpha virt. eigenvalues -- 0.08700 0.09902 0.10729 0.11353 0.11853 Alpha virt. eigenvalues -- 0.12177 0.12527 0.13238 0.14543 0.16151 Alpha virt. eigenvalues -- 0.16221 0.16855 0.17875 0.18515 0.19510 Alpha virt. eigenvalues -- 0.19913 0.20355 0.20531 0.21015 0.22144 Alpha virt. eigenvalues -- 0.22431 0.23353 0.24129 0.24889 0.25519 Alpha virt. eigenvalues -- 0.25831 0.26786 0.27054 0.28237 0.28741 Alpha virt. eigenvalues -- 0.30632 0.30857 0.31396 0.32819 0.34389 Alpha virt. eigenvalues -- 0.36051 0.38513 0.39111 0.39778 0.42968 Alpha virt. eigenvalues -- 0.44166 0.44530 0.45472 0.48130 0.48371 Alpha virt. eigenvalues -- 0.49099 0.49790 0.50893 0.52167 0.53494 Alpha virt. eigenvalues -- 0.55110 0.56693 0.57215 0.57538 0.58565 Alpha virt. eigenvalues -- 0.59522 0.60554 0.61224 0.63067 0.63541 Alpha virt. eigenvalues -- 0.63691 0.64251 0.64960 0.65500 0.66823 Alpha virt. eigenvalues -- 0.67973 0.68425 0.69139 0.72809 0.73200 Alpha virt. eigenvalues -- 0.75180 0.75642 0.75899 0.77268 0.78840 Alpha virt. eigenvalues -- 0.79711 0.82372 0.83594 0.85334 0.87325 Alpha virt. eigenvalues -- 0.89576 0.90710 0.91790 0.95398 0.97343 Alpha virt. eigenvalues -- 1.00002 1.03014 1.04887 1.06027 1.07478 Alpha virt. eigenvalues -- 1.09075 1.10824 1.13397 1.15580 1.17974 Alpha virt. eigenvalues -- 1.19072 1.20270 1.21182 1.22941 1.25419 Alpha virt. eigenvalues -- 1.26297 1.29110 1.33079 1.35703 1.37639 Alpha virt. eigenvalues -- 1.38399 1.38493 1.43975 1.45416 1.47172 Alpha virt. eigenvalues -- 1.48838 1.50857 1.51021 1.51965 1.54180 Alpha virt. eigenvalues -- 1.55569 1.62475 1.65245 1.72170 1.77884 Alpha virt. eigenvalues -- 1.78614 1.81524 1.83644 1.84826 1.86951 Alpha virt. eigenvalues -- 1.90198 1.90738 1.91602 1.94408 1.95472 Alpha virt. eigenvalues -- 1.99520 1.99670 2.02293 2.05918 2.06319 Alpha virt. eigenvalues -- 2.09468 2.12877 2.14648 2.18990 2.21706 Alpha virt. eigenvalues -- 2.23199 2.23893 2.25697 2.26396 2.27687 Alpha virt. eigenvalues -- 2.29271 2.30864 2.33689 2.34142 2.35407 Alpha virt. eigenvalues -- 2.37124 2.37704 2.40580 2.41347 2.42039 Alpha virt. eigenvalues -- 2.42316 2.44213 2.45402 2.47908 2.50828 Alpha virt. eigenvalues -- 2.52391 2.54901 2.58992 2.61931 2.66306 Alpha virt. eigenvalues -- 2.68423 2.69401 2.72632 2.73217 2.75348 Alpha virt. eigenvalues -- 2.78560 2.80113 2.83090 2.88681 2.92127 Alpha virt. eigenvalues -- 2.93749 2.96520 3.01727 3.07681 3.09233 Alpha virt. eigenvalues -- 3.13657 3.16813 3.17616 3.20526 3.23408 Alpha virt. eigenvalues -- 3.25427 3.26454 3.28344 3.32360 3.32544 Alpha virt. eigenvalues -- 3.34031 3.35526 3.38537 3.42796 3.43630 Alpha virt. eigenvalues -- 3.49003 3.54985 3.58154 3.58646 3.59847 Alpha virt. eigenvalues -- 3.62151 3.63797 3.64995 3.66463 3.67163 Alpha virt. eigenvalues -- 3.69709 3.70144 3.74640 3.77133 3.80570 Alpha virt. eigenvalues -- 3.83068 3.88543 3.88751 3.93689 3.97261 Alpha virt. eigenvalues -- 4.02479 4.09453 4.16631 4.18616 4.22847 Alpha virt. eigenvalues -- 4.23659 4.24420 4.30832 4.32552 4.36048 Alpha virt. eigenvalues -- 4.48044 4.50715 4.52815 4.87891 14.85655 Alpha virt. eigenvalues -- 23.78068 23.95840 23.99428 24.06639 24.07210 Alpha virt. eigenvalues -- 24.09248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.427777 -0.288832 0.038679 0.026269 0.002505 -0.015532 2 C -0.288832 5.806209 0.136935 -0.070629 -0.046086 0.366471 3 C 0.038679 0.136935 5.489273 0.417412 0.427243 -0.020830 4 H 0.026269 -0.070629 0.417412 0.540259 -0.030550 0.005786 5 H 0.002505 -0.046086 0.427243 -0.030550 0.534852 -0.009034 6 H -0.015532 0.366471 -0.020830 0.005786 -0.009034 0.589623 7 C 0.293389 -0.125282 0.089326 -0.007372 0.005580 -0.011428 8 H -0.046988 0.036244 -0.000554 -0.000091 0.000024 0.000003 9 H -0.013264 -0.021985 -0.000502 0.000075 0.000057 0.003723 10 H -0.012594 -0.015758 0.004997 -0.000250 -0.000124 -0.000252 11 C -0.004516 0.182406 -0.105487 0.004273 -0.000923 0.007584 12 H -0.009068 0.026535 0.005127 -0.000316 0.000004 -0.000225 13 H -0.004705 -0.011868 -0.013844 0.000769 0.000311 -0.000166 14 H -0.044246 0.013723 -0.012523 -0.000025 -0.000046 -0.000014 15 C -0.027964 0.123908 -0.062918 -0.002472 -0.001433 -0.000667 16 H -0.044496 0.035121 -0.001395 -0.000017 0.000016 -0.000322 17 H -0.000961 -0.017058 -0.000103 0.000076 -0.000028 0.000069 18 H 0.017228 -0.034220 0.004759 0.000029 -0.000015 0.002938 19 B 0.088599 0.133733 -0.026919 -0.009608 -0.014108 -0.009894 20 H -0.027845 -0.051612 0.102289 -0.021632 -0.024110 0.003646 21 H 0.085044 -0.060351 -0.037747 0.000281 0.001615 0.002400 22 H -0.022196 0.010110 -0.058392 0.001525 0.000203 -0.011021 7 8 9 10 11 12 1 C 0.293389 -0.046988 -0.013264 -0.012594 -0.004516 -0.009068 2 C -0.125282 0.036244 -0.021985 -0.015758 0.182406 0.026535 3 C 0.089326 -0.000554 -0.000502 0.004997 -0.105487 0.005127 4 H -0.007372 -0.000091 0.000075 -0.000250 0.004273 -0.000316 5 H 0.005580 0.000024 0.000057 -0.000124 -0.000923 0.000004 6 H -0.011428 0.000003 0.003723 -0.000252 0.007584 -0.000225 7 C 5.371085 0.405632 0.399143 0.397455 -0.136496 -0.019035 8 H 0.405632 0.559833 -0.029033 -0.029515 -0.015695 0.001803 9 H 0.399143 -0.029033 0.563800 -0.029884 0.024538 0.000027 10 H 0.397455 -0.029515 -0.029884 0.563392 -0.021080 -0.000020 11 C -0.136496 -0.015695 0.024538 -0.021080 5.492953 0.400101 12 H -0.019035 0.001803 0.000027 -0.000020 0.400101 0.551377 13 H -0.004881 0.000164 0.000040 0.001607 0.379724 -0.029774 14 H 0.017543 0.000120 -0.000388 -0.000027 0.433680 -0.027783 15 C -0.138779 -0.004409 -0.016417 0.027495 -0.026305 -0.024115 16 H -0.012925 0.001892 -0.000051 0.000082 -0.018241 0.001993 17 H 0.022492 0.000038 0.000014 -0.000423 -0.021058 -0.000222 18 H -0.017212 0.000139 0.001624 -0.000053 0.025299 0.000179 19 B -0.014493 0.000511 0.001424 -0.001772 -0.035101 0.000826 20 H -0.002523 0.000029 0.000018 0.000031 -0.006122 0.000017 21 H 0.007386 -0.000022 0.000016 0.000008 -0.028885 -0.000070 22 H -0.000728 0.000005 0.000015 0.000000 0.002503 0.000016 13 14 15 16 17 18 1 C -0.004705 -0.044246 -0.027964 -0.044496 -0.000961 0.017228 2 C -0.011868 0.013723 0.123908 0.035121 -0.017058 -0.034220 3 C -0.013844 -0.012523 -0.062918 -0.001395 -0.000103 0.004759 4 H 0.000769 -0.000025 -0.002472 -0.000017 0.000076 0.000029 5 H 0.000311 -0.000046 -0.001433 0.000016 -0.000028 -0.000015 6 H -0.000166 -0.000014 -0.000667 -0.000322 0.000069 0.002938 7 C -0.004881 0.017543 -0.138779 -0.012925 0.022492 -0.017212 8 H 0.000164 0.000120 -0.004409 0.001892 0.000038 0.000139 9 H 0.000040 -0.000388 -0.016417 -0.000051 0.000014 0.001624 10 H 0.001607 -0.000027 0.027495 0.000082 -0.000423 -0.000053 11 C 0.379724 0.433680 -0.026305 -0.018241 -0.021058 0.025299 12 H -0.029774 -0.027783 -0.024115 0.001993 -0.000222 0.000179 13 H 0.581224 -0.032118 0.027075 0.000028 -0.000113 -0.000454 14 H -0.032118 0.531898 -0.017992 0.000003 0.001417 -0.000076 15 C 0.027075 -0.017992 5.448996 0.416477 0.406938 0.373499 16 H 0.000028 0.000003 0.416477 0.568642 -0.029936 -0.031032 17 H -0.000113 0.001417 0.406938 -0.029936 0.536278 -0.027562 18 H -0.000454 -0.000076 0.373499 -0.031032 -0.027562 0.565936 19 B 0.000050 -0.005037 -0.044994 0.000424 -0.003991 0.001599 20 H 0.000312 -0.000608 0.013093 -0.000017 -0.000159 -0.000013 21 H 0.000367 -0.000111 -0.024868 -0.000092 -0.000377 0.000092 22 H -0.000018 0.000125 0.009052 0.000012 0.000186 0.000207 19 20 21 22 1 C 0.088599 -0.027845 0.085044 -0.022196 2 C 0.133733 -0.051612 -0.060351 0.010110 3 C -0.026919 0.102289 -0.037747 -0.058392 4 H -0.009608 -0.021632 0.000281 0.001525 5 H -0.014108 -0.024110 0.001615 0.000203 6 H -0.009894 0.003646 0.002400 -0.011021 7 C -0.014493 -0.002523 0.007386 -0.000728 8 H 0.000511 0.000029 -0.000022 0.000005 9 H 0.001424 0.000018 0.000016 0.000015 10 H -0.001772 0.000031 0.000008 0.000000 11 C -0.035101 -0.006122 -0.028885 0.002503 12 H 0.000826 0.000017 -0.000070 0.000016 13 H 0.000050 0.000312 0.000367 -0.000018 14 H -0.005037 -0.000608 -0.000111 0.000125 15 C -0.044994 0.013093 -0.024868 0.009052 16 H 0.000424 -0.000017 -0.000092 0.000012 17 H -0.003991 -0.000159 -0.000377 0.000186 18 H 0.001599 -0.000013 0.000092 0.000207 19 B 3.811065 0.304414 0.451190 0.466127 20 H 0.304414 0.634291 -0.014656 -0.013220 21 H 0.451190 -0.014656 0.673709 -0.017323 22 H 0.466127 -0.013220 -0.017323 0.670236 Mulliken charges: 1 1 C 0.583715 2 C -0.127715 3 C -0.374828 4 H 0.146209 5 H 0.154046 6 H 0.097140 7 C -0.517878 8 H 0.119868 9 H 0.117010 10 H 0.116687 11 C -0.533155 12 H 0.122624 13 H 0.106271 14 H 0.142484 15 C -0.453200 16 H 0.113835 17 H 0.134482 18 H 0.117107 19 B -0.094046 20 H 0.104376 21 H -0.037606 22 H -0.037425 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.583715 2 C -0.030575 3 C -0.074573 7 C -0.164314 11 C -0.161776 15 C -0.087776 19 B -0.064701 APT charges: 1 1 C 0.141262 2 C 0.012866 3 C 0.240311 4 H 0.028922 5 H 0.014944 6 H -0.014602 7 C 0.030909 8 H -0.032713 9 H -0.017212 10 H -0.021279 11 C 0.009850 12 H -0.010519 13 H -0.023431 14 H 0.002777 15 C 0.033832 16 H -0.025490 17 H -0.001229 18 H -0.019897 19 B -0.001647 20 H -0.072733 21 H -0.126971 22 H -0.147952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.141262 2 C -0.001737 3 C 0.284177 7 C -0.040294 11 C -0.021323 15 C -0.012783 19 B -0.349302 Electronic spatial extent (au): = 879.1496 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8578 Y= 2.2394 Z= -0.0856 Tot= 2.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0832 YY= -50.5907 ZZ= -48.5632 XY= -5.7327 XZ= 0.2151 YZ= 0.2042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0042 YY= -0.5117 ZZ= 1.5159 XY= -5.7327 XZ= 0.2151 YZ= 0.2042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5457 YYY= 11.2508 ZZZ= -3.7203 XYY= 4.4501 XXY= 15.0124 XXZ= 1.3925 XZZ= 3.4720 YZZ= 3.2813 YYZ= 1.6775 XYZ= 0.6998 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.3957 YYYY= -341.2286 ZZZZ= -267.2743 XXXY= -48.2647 XXXZ= 5.2432 YYYX= -23.4783 YYYZ= 0.9123 ZZZX= -0.7390 ZZZY= 0.8074 XXYY= -183.7152 XXZZ= -165.5334 YYZZ= -102.1812 XXYZ= -3.8579 YYXZ= 0.1934 ZZXY= -10.0452 N-N= 3.225252263503D+02 E-N=-1.251030932389D+03 KE= 2.611689942942D+02 Exact polarizability: 101.453 2.852 88.502 -2.586 -0.103 82.805 Approx polarizability: 137.238 2.059 130.728 -7.667 -0.568 121.998 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 --- -526.2709 -10.3241 -4.9751 -0.0001 0.0003 0.0004 Low frequencies --- 4.8031 99.1412 210.8530 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 20.0142060 2.7233549 12.1606217 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 -- -526.2707 99.1289 210.8520 Red. masses -- 1.6167 2.3494 1.5834 Frc consts -- 0.2638 0.0136 0.0415 IR Inten -- 149.0924 3.6151 4.9129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 0.03 -0.00 0.00 -0.03 -0.01 2 6 -0.05 -0.11 0.01 -0.00 0.10 0.02 0.00 -0.05 -0.01 3 6 -0.09 -0.02 0.06 -0.05 -0.06 0.17 0.09 0.02 0.06 4 1 0.05 0.10 -0.01 -0.08 -0.26 0.26 0.18 -0.01 0.06 5 1 0.06 0.15 0.00 -0.06 0.05 0.26 0.07 0.07 0.12 6 1 0.02 0.13 -0.01 0.01 0.31 -0.00 -0.02 -0.02 -0.01 7 6 -0.00 0.00 0.00 0.07 -0.07 -0.07 -0.08 0.02 -0.03 8 1 0.00 0.02 0.00 0.05 -0.09 -0.04 -0.11 0.25 0.13 9 1 -0.00 -0.00 0.00 0.09 -0.16 -0.06 0.10 -0.14 -0.01 10 1 -0.01 0.00 -0.00 0.11 -0.03 -0.16 -0.29 -0.01 -0.24 11 6 -0.00 -0.00 -0.00 0.01 0.11 -0.01 -0.03 -0.01 -0.01 12 1 -0.00 0.00 -0.00 -0.02 -0.03 0.01 -0.09 -0.22 0.05 13 1 -0.00 -0.00 0.00 0.16 0.17 -0.08 0.16 0.05 -0.04 14 1 0.00 -0.00 0.00 -0.10 0.24 0.02 -0.21 0.12 -0.04 15 6 0.00 0.00 0.00 -0.08 -0.02 0.07 0.11 0.00 0.04 16 1 0.01 -0.00 -0.00 -0.07 -0.04 0.01 0.17 0.16 -0.10 17 1 0.00 0.01 0.01 -0.08 0.04 0.17 0.29 -0.03 0.21 18 1 -0.00 -0.00 0.00 -0.16 -0.10 0.08 -0.02 -0.12 0.06 19 5 0.16 0.02 -0.08 0.06 -0.08 -0.18 -0.10 0.04 -0.06 20 1 0.40 0.67 -0.22 -0.01 -0.22 -0.12 0.08 0.07 0.20 21 1 -0.30 0.11 0.20 0.06 -0.19 -0.25 -0.06 -0.15 -0.21 22 1 -0.25 0.08 0.13 0.12 0.04 -0.27 -0.27 0.25 -0.07 4 5 6 A A A Frequencies -- 227.8275 242.4490 279.0483 Red. masses -- 1.4954 1.2728 1.0370 Frc consts -- 0.0457 0.0441 0.0476 IR Inten -- 2.2058 0.4031 0.0163 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.01 -0.00 -0.04 -0.00 0.00 -0.01 2 6 0.00 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 0.02 -0.00 3 6 0.01 0.01 0.02 0.03 -0.01 0.06 -0.01 0.01 0.02 4 1 -0.02 -0.05 0.05 0.14 0.01 0.04 -0.01 0.00 0.02 5 1 0.07 0.08 0.01 -0.04 -0.03 0.13 -0.02 0.00 0.03 6 1 0.03 0.04 0.03 -0.07 -0.00 -0.03 -0.02 0.04 -0.00 7 6 -0.07 -0.00 -0.06 0.03 -0.02 -0.01 0.02 -0.02 0.00 8 1 0.01 -0.09 -0.30 0.04 -0.11 -0.05 -0.08 0.24 0.35 9 1 -0.33 0.11 -0.07 -0.02 0.05 -0.02 0.39 -0.29 0.04 10 1 0.03 -0.01 0.13 0.11 -0.00 0.07 -0.21 -0.02 -0.37 11 6 0.08 -0.00 0.02 -0.10 0.03 -0.04 -0.00 -0.01 -0.01 12 1 0.18 0.36 -0.08 -0.13 0.02 0.04 0.07 0.33 -0.07 13 1 -0.25 -0.11 0.07 -0.10 0.04 -0.09 -0.32 -0.11 0.03 14 1 0.38 -0.24 0.08 -0.15 0.05 -0.07 0.26 -0.24 0.01 15 6 0.05 -0.01 0.07 0.03 0.01 0.00 -0.02 -0.00 -0.01 16 1 -0.00 -0.03 0.24 -0.11 -0.11 0.43 -0.04 -0.04 0.06 17 1 -0.03 -0.02 -0.04 -0.22 -0.02 -0.35 -0.07 -0.00 -0.07 18 1 0.23 0.02 0.06 0.49 0.16 -0.04 0.05 0.03 -0.02 19 5 -0.09 0.03 -0.10 0.01 -0.00 0.03 0.01 0.00 0.01 20 1 -0.08 0.03 -0.09 0.15 -0.00 0.27 0.01 -0.01 0.03 21 1 -0.16 -0.05 -0.12 0.12 -0.10 -0.09 0.04 0.00 -0.01 22 1 -0.06 0.12 -0.17 -0.17 0.10 0.08 -0.00 0.01 0.02 7 8 9 A A A Frequencies -- 284.2257 326.7942 335.5543 Red. masses -- 1.1434 1.5984 2.3500 Frc consts -- 0.0544 0.1006 0.1559 IR Inten -- 0.4816 1.9292 0.0452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.01 0.02 0.03 -0.00 -0.00 -0.01 2 6 0.00 -0.01 0.03 -0.01 -0.05 0.01 0.05 0.02 -0.06 3 6 -0.01 0.00 -0.01 -0.06 -0.05 -0.06 0.10 0.03 -0.03 4 1 -0.07 -0.06 0.02 -0.04 0.16 -0.16 0.16 0.05 -0.04 5 1 0.06 0.07 -0.05 -0.11 -0.21 -0.12 0.02 -0.03 0.02 6 1 0.03 0.01 0.03 0.01 -0.13 0.02 0.07 0.01 -0.06 7 6 -0.05 0.01 -0.02 0.04 0.02 0.07 -0.15 0.11 -0.01 8 1 -0.07 0.19 0.09 0.01 0.01 0.14 -0.12 0.29 -0.08 9 1 0.07 -0.13 -0.00 0.12 0.04 0.07 -0.21 0.15 -0.02 10 1 -0.20 -0.01 -0.18 0.03 0.02 0.06 -0.33 0.03 0.04 11 6 0.08 -0.00 0.02 0.13 0.06 0.02 0.01 -0.06 0.00 12 1 0.04 -0.28 0.01 0.16 -0.01 -0.07 0.02 -0.10 -0.04 13 1 0.36 0.08 0.01 0.25 0.10 0.01 0.04 -0.07 0.08 14 1 -0.11 0.18 0.04 0.13 0.13 0.13 0.02 -0.09 -0.02 15 6 0.00 -0.00 -0.01 -0.06 0.00 -0.02 -0.15 -0.08 0.09 16 1 -0.10 -0.13 0.28 -0.08 -0.10 -0.00 -0.18 -0.23 0.18 17 1 -0.20 -0.02 -0.29 -0.14 0.02 -0.09 -0.31 0.07 0.13 18 1 0.31 0.16 -0.05 -0.05 0.07 -0.03 -0.12 -0.17 0.11 19 5 -0.03 -0.00 -0.01 -0.07 -0.02 -0.06 0.18 0.00 -0.02 20 1 -0.18 0.01 -0.28 0.24 0.01 0.42 0.23 -0.09 0.17 21 1 -0.16 0.10 0.13 0.08 -0.22 -0.27 0.33 -0.05 -0.13 22 1 0.17 -0.11 -0.06 -0.39 0.21 0.01 0.07 0.03 0.02 10 11 12 A A A Frequencies -- 364.7428 391.8285 452.9995 Red. masses -- 2.0503 2.2272 2.4721 Frc consts -- 0.1607 0.2015 0.2989 IR Inten -- 1.3020 0.5074 0.2191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.02 -0.01 0.02 -0.13 0.10 0.12 0.00 2 6 0.02 -0.08 -0.02 -0.07 0.03 -0.08 0.07 -0.09 0.04 3 6 0.12 -0.03 0.05 -0.06 -0.02 0.02 0.08 -0.09 0.01 4 1 0.19 -0.18 0.11 0.01 -0.10 0.05 0.13 -0.09 0.01 5 1 0.17 0.15 0.12 -0.08 0.06 0.10 0.12 -0.01 0.02 6 1 0.01 -0.05 -0.02 -0.14 0.05 -0.09 0.06 -0.18 0.04 7 6 -0.03 0.05 0.12 0.08 0.09 0.06 0.11 0.12 -0.11 8 1 -0.05 0.08 0.19 0.02 0.02 0.21 0.13 0.12 -0.16 9 1 0.06 0.24 0.10 0.23 0.28 0.04 0.06 0.02 -0.10 10 1 -0.12 -0.01 0.27 0.07 0.06 0.19 0.14 0.15 -0.18 11 6 -0.01 0.16 -0.06 0.08 -0.07 -0.14 -0.05 -0.05 0.03 12 1 0.02 0.36 -0.04 0.11 -0.17 -0.26 -0.11 -0.09 0.18 13 1 -0.10 0.19 -0.28 0.17 -0.08 -0.01 -0.15 -0.12 0.19 14 1 0.07 0.21 0.11 0.10 -0.09 -0.14 -0.12 -0.17 -0.22 15 6 -0.05 -0.08 -0.08 0.02 -0.03 0.14 -0.11 0.07 0.02 16 1 -0.03 -0.17 -0.16 -0.01 0.06 0.29 -0.12 -0.19 -0.03 17 1 -0.08 -0.06 -0.07 -0.02 0.10 0.30 -0.29 0.22 0.06 18 1 -0.15 -0.03 -0.08 0.14 -0.33 0.19 -0.22 0.04 0.02 19 5 -0.05 -0.02 0.01 -0.08 -0.00 0.04 -0.12 -0.06 0.02 20 1 -0.13 0.05 -0.23 -0.13 0.03 -0.10 -0.06 0.13 -0.10 21 1 -0.18 0.02 0.10 -0.10 0.08 0.11 -0.35 -0.11 0.10 22 1 0.07 -0.06 -0.05 -0.03 -0.08 0.06 -0.10 0.02 -0.03 13 14 15 A A A Frequencies -- 509.6770 626.8755 699.5715 Red. masses -- 2.4024 3.9332 2.9630 Frc consts -- 0.3677 0.9107 0.8544 IR Inten -- 1.1023 4.3893 1.8427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.06 0.02 -0.02 0.01 -0.05 -0.04 0.01 -0.02 2 6 -0.05 -0.08 -0.14 -0.11 -0.13 0.25 0.11 -0.06 0.14 3 6 0.14 0.02 -0.01 0.08 0.31 -0.01 0.02 -0.15 0.03 4 1 0.42 -0.17 0.04 -0.15 0.43 -0.04 -0.14 0.01 -0.03 5 1 0.05 0.21 0.22 0.09 0.07 -0.20 0.09 -0.30 -0.16 6 1 -0.02 -0.11 -0.14 -0.14 -0.13 0.24 0.09 -0.23 0.16 7 6 -0.02 -0.09 0.03 0.03 0.01 0.00 -0.07 -0.08 0.05 8 1 -0.06 -0.28 0.08 -0.02 -0.09 0.12 -0.11 -0.19 0.14 9 1 0.01 -0.17 0.04 0.14 0.07 -0.00 0.01 -0.06 0.05 10 1 0.17 0.00 -0.06 0.09 0.03 0.04 -0.01 -0.06 0.07 11 6 0.05 -0.00 0.05 -0.01 -0.01 -0.13 -0.01 -0.03 -0.19 12 1 0.14 -0.07 -0.23 -0.03 -0.02 -0.07 -0.00 -0.05 -0.22 13 1 0.17 -0.02 0.24 -0.03 -0.02 -0.13 0.00 -0.03 -0.18 14 1 0.18 -0.05 0.16 -0.04 -0.02 -0.17 -0.01 -0.03 -0.21 15 6 -0.06 0.17 0.03 -0.02 0.03 0.01 -0.06 0.14 0.03 16 1 -0.05 0.28 0.02 -0.03 0.08 0.08 -0.07 0.20 0.07 17 1 0.03 0.08 -0.01 -0.02 0.06 0.05 -0.05 0.14 0.05 18 1 -0.03 0.22 0.02 0.04 -0.05 0.03 -0.03 0.11 0.04 19 5 0.02 -0.07 -0.00 0.05 -0.23 -0.06 0.06 0.21 0.00 20 1 -0.00 0.00 -0.10 0.04 -0.16 -0.02 -0.10 -0.11 -0.00 21 1 0.04 -0.03 0.01 -0.04 -0.35 -0.08 -0.10 -0.01 -0.07 22 1 0.02 -0.10 0.01 0.16 -0.08 -0.21 0.30 0.35 -0.20 16 17 18 A A A Frequencies -- 748.5659 790.4555 868.8720 Red. masses -- 2.3203 1.2256 1.9046 Frc consts -- 0.7660 0.4512 0.8472 IR Inten -- 0.9739 0.6688 0.9763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 0.01 -0.01 0.17 0.01 0.04 2 6 -0.14 -0.17 0.02 -0.00 0.04 -0.05 -0.06 -0.00 -0.06 3 6 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.07 0.06 -0.02 4 1 0.12 -0.16 0.07 0.13 0.20 -0.11 0.21 -0.09 0.02 5 1 -0.18 0.07 0.21 -0.18 -0.19 0.05 -0.30 0.14 0.30 6 1 -0.20 -0.44 0.04 -0.04 -0.11 -0.03 -0.07 -0.26 -0.04 7 6 0.07 0.08 -0.05 0.00 0.01 -0.01 -0.03 -0.10 0.08 8 1 0.04 0.00 0.01 0.00 0.01 -0.01 0.04 0.13 -0.09 9 1 0.14 0.10 -0.05 0.00 0.01 -0.01 -0.21 -0.14 0.08 10 1 0.14 0.11 -0.05 0.00 0.01 -0.01 -0.22 -0.17 0.07 11 6 -0.00 0.01 0.09 -0.00 0.01 0.04 0.06 -0.00 -0.07 12 1 -0.00 0.00 0.08 0.02 0.01 -0.02 -0.06 0.03 0.27 13 1 -0.00 0.00 0.12 0.03 0.01 0.07 -0.11 -0.03 -0.15 14 1 0.00 -0.00 0.09 0.03 0.01 0.08 -0.10 -0.03 -0.30 15 6 0.02 -0.06 -0.02 0.01 -0.04 -0.01 0.02 0.07 0.03 16 1 0.02 -0.09 -0.03 0.01 0.01 0.00 0.03 -0.23 -0.08 17 1 0.01 -0.06 -0.02 0.05 -0.07 -0.01 -0.16 0.20 0.01 18 1 0.01 -0.07 -0.02 0.05 -0.06 -0.01 -0.15 0.15 0.02 19 5 0.07 0.19 -0.06 0.05 -0.02 0.09 0.01 -0.01 0.00 20 1 -0.19 -0.34 0.06 -0.10 0.07 -0.23 -0.05 -0.06 -0.01 21 1 0.22 0.15 -0.15 -0.37 -0.49 -0.02 -0.07 -0.08 -0.00 22 1 0.35 0.06 -0.15 0.18 0.50 -0.26 0.04 0.04 -0.04 19 20 21 A A A Frequencies -- 927.1894 935.7280 959.4797 Red. masses -- 1.7615 1.7720 1.3235 Frc consts -- 0.8922 0.9141 0.7179 IR Inten -- 0.0924 1.2481 5.1615 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.07 0.05 -0.08 -0.12 0.02 -0.01 0.03 2 6 0.01 -0.01 0.01 -0.03 -0.04 -0.02 -0.06 -0.09 -0.05 3 6 0.02 -0.01 0.01 0.02 -0.00 0.01 0.01 0.01 -0.00 4 1 -0.04 0.05 -0.01 -0.17 0.05 0.01 -0.27 -0.05 0.05 5 1 0.05 -0.06 -0.06 0.08 -0.09 -0.13 0.14 -0.01 -0.18 6 1 -0.02 0.08 0.00 -0.07 0.24 -0.05 0.05 0.55 -0.11 7 6 -0.13 -0.05 0.03 -0.00 -0.06 -0.06 0.00 0.04 0.03 8 1 -0.23 -0.40 0.24 -0.07 0.01 0.15 0.04 -0.04 -0.10 9 1 0.11 -0.08 0.04 0.20 0.31 -0.09 -0.09 -0.20 0.06 10 1 0.18 0.06 0.01 -0.18 -0.19 0.24 0.13 0.12 -0.15 11 6 0.02 0.08 0.04 0.05 -0.02 0.13 -0.01 -0.03 -0.03 12 1 -0.03 -0.12 0.10 -0.04 0.11 0.44 0.02 0.02 -0.10 13 1 -0.04 -0.04 0.42 -0.11 0.01 -0.14 0.04 0.02 -0.13 14 1 -0.02 -0.13 -0.30 -0.09 0.08 0.09 0.03 0.04 0.12 15 6 0.08 -0.06 -0.06 -0.05 0.11 -0.03 0.04 0.02 0.02 16 1 0.04 -0.32 0.01 -0.10 0.22 0.15 0.04 -0.28 -0.06 17 1 -0.16 0.21 0.08 -0.06 0.24 0.16 -0.15 0.15 0.00 18 1 0.00 -0.30 -0.02 0.08 -0.18 0.02 -0.14 0.05 0.02 19 5 -0.01 0.01 -0.01 0.01 0.02 0.02 0.01 0.03 0.07 20 1 0.00 -0.01 0.02 -0.08 -0.04 -0.07 -0.18 -0.08 -0.15 21 1 -0.00 0.03 0.01 0.05 -0.06 -0.05 0.18 -0.19 -0.16 22 1 0.01 -0.04 0.01 -0.02 0.06 0.01 -0.07 0.20 0.03 22 23 24 A A A Frequencies -- 966.0873 1008.5979 1039.7534 Red. masses -- 1.2136 1.2889 1.1567 Frc consts -- 0.6674 0.7725 0.7368 IR Inten -- 0.5881 3.5990 6.1627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.02 -0.01 -0.03 -0.00 0.01 0.00 2 6 -0.02 -0.03 -0.01 -0.02 -0.01 -0.04 -0.03 0.00 0.01 3 6 0.01 0.00 -0.00 0.04 -0.00 0.09 -0.04 -0.05 0.02 4 1 -0.10 -0.02 0.02 0.01 0.48 -0.12 0.27 0.25 -0.15 5 1 0.06 -0.00 -0.07 -0.10 -0.46 -0.08 0.22 0.20 -0.10 6 1 0.03 0.20 -0.04 -0.26 0.06 -0.04 -0.02 0.01 0.01 7 6 0.02 -0.04 -0.05 0.03 -0.03 0.02 0.00 0.00 0.01 8 1 -0.03 0.09 0.10 0.09 0.17 -0.11 0.01 0.01 -0.02 9 1 0.15 0.29 -0.09 -0.12 -0.01 0.02 -0.03 -0.03 0.01 10 1 -0.17 -0.16 0.22 -0.15 -0.10 0.03 0.00 0.01 -0.02 11 6 0.01 0.07 -0.02 -0.05 0.01 0.02 0.02 -0.00 -0.01 12 1 -0.02 -0.16 -0.03 0.04 -0.04 -0.24 -0.02 0.01 0.11 13 1 -0.03 -0.05 0.37 0.10 0.02 0.14 -0.04 -0.01 -0.03 14 1 0.01 -0.16 -0.32 0.09 -0.02 0.16 -0.04 0.01 -0.07 15 6 -0.01 -0.02 0.08 0.03 0.03 0.01 -0.01 -0.01 -0.00 16 1 0.06 -0.01 -0.17 0.03 -0.16 -0.06 -0.01 0.02 0.01 17 1 0.11 -0.29 -0.21 -0.10 0.11 -0.01 0.03 -0.03 -0.00 18 1 -0.11 0.42 0.00 -0.10 0.07 0.01 0.02 -0.01 -0.00 19 5 0.01 0.01 0.02 -0.04 0.01 -0.06 -0.07 -0.03 0.04 20 1 -0.06 -0.02 -0.06 0.01 -0.01 0.03 0.10 0.38 -0.11 21 1 0.06 -0.06 -0.06 -0.06 0.21 0.09 0.51 0.04 -0.24 22 1 -0.03 0.06 0.02 0.18 -0.22 -0.06 0.39 0.03 -0.24 25 26 27 A A A Frequencies -- 1047.1067 1055.1939 1102.2834 Red. masses -- 1.3024 1.3847 1.1211 Frc consts -- 0.8414 0.9084 0.8026 IR Inten -- 0.3755 1.8167 5.0423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.05 -0.00 0.05 0.01 -0.00 0.00 0.01 2 6 -0.01 0.00 -0.04 -0.03 -0.05 -0.02 0.00 -0.05 0.03 3 6 0.03 -0.00 0.03 0.04 -0.00 0.01 -0.02 0.01 -0.06 4 1 0.16 0.26 -0.10 -0.03 0.06 -0.01 0.15 -0.14 -0.01 5 1 -0.20 -0.30 0.08 -0.07 -0.22 -0.01 -0.20 0.06 0.17 6 1 0.08 0.16 -0.05 0.05 0.25 -0.05 0.30 0.49 -0.03 7 6 -0.06 0.06 -0.04 0.03 0.00 0.08 0.01 -0.02 -0.02 8 1 -0.14 -0.28 0.15 0.14 0.17 -0.21 0.00 0.04 0.02 9 1 0.19 0.00 -0.03 -0.26 -0.24 0.10 0.04 0.08 -0.03 10 1 0.28 0.19 -0.07 -0.05 0.02 -0.14 -0.05 -0.05 0.06 11 6 0.07 -0.05 -0.02 0.06 0.04 -0.02 -0.02 0.00 -0.00 12 1 -0.04 0.10 0.34 -0.04 -0.04 0.21 0.01 -0.01 -0.09 13 1 -0.13 -0.02 -0.31 -0.10 -0.03 0.10 0.04 0.01 0.02 14 1 -0.13 0.07 -0.11 -0.07 -0.06 -0.31 0.03 -0.00 0.06 15 6 -0.00 -0.01 0.05 -0.08 -0.05 -0.05 0.01 0.01 -0.02 16 1 0.04 -0.03 -0.09 -0.09 0.42 0.14 -0.01 -0.01 0.03 17 1 0.04 -0.14 -0.10 0.22 -0.20 0.05 -0.03 0.06 0.03 18 1 -0.08 0.23 0.01 0.25 -0.20 -0.03 0.01 -0.07 -0.00 19 5 -0.01 0.00 -0.03 -0.00 0.02 -0.01 -0.04 0.00 0.02 20 1 -0.01 -0.04 0.02 -0.07 -0.09 -0.02 0.23 0.01 0.41 21 1 -0.11 0.12 0.10 -0.03 0.03 0.02 -0.21 0.03 0.15 22 1 0.05 -0.12 -0.00 -0.02 -0.05 0.04 0.41 -0.00 -0.21 28 29 30 A A A Frequencies -- 1139.6273 1157.9480 1182.2847 Red. masses -- 1.1214 1.1349 1.0933 Frc consts -- 0.8581 0.8966 0.9004 IR Inten -- 3.3943 20.9330 40.6960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.03 -0.01 -0.00 0.04 -0.01 -0.00 0.00 2 6 -0.03 0.03 -0.04 -0.02 0.01 0.04 -0.03 0.01 0.01 3 6 -0.00 -0.03 0.01 -0.05 -0.04 -0.00 -0.00 -0.02 -0.00 4 1 -0.11 -0.00 0.00 0.54 0.31 -0.22 0.13 0.05 -0.05 5 1 0.44 0.27 -0.28 0.18 0.21 -0.07 0.12 0.06 -0.08 6 1 -0.33 -0.04 -0.04 0.14 0.18 0.02 0.01 0.03 0.01 7 6 -0.00 0.02 0.03 0.01 -0.01 -0.02 0.01 -0.00 0.00 8 1 0.03 -0.01 -0.06 0.01 0.05 0.01 0.02 0.03 -0.02 9 1 -0.06 -0.11 0.04 0.03 0.07 -0.02 -0.02 0.00 0.00 10 1 0.04 0.05 -0.08 -0.04 -0.04 0.05 -0.02 -0.01 -0.00 11 6 0.03 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.00 12 1 -0.01 0.01 0.12 0.00 0.00 -0.06 -0.01 -0.02 0.04 13 1 -0.04 -0.01 -0.02 0.02 0.00 0.02 -0.02 -0.01 0.01 14 1 -0.03 0.01 -0.05 0.01 -0.01 -0.01 -0.01 0.00 -0.02 15 6 -0.00 -0.00 0.03 0.01 0.01 -0.02 0.01 0.00 -0.00 16 1 0.02 -0.00 -0.06 -0.01 -0.02 0.05 0.00 -0.04 0.00 17 1 0.01 -0.07 -0.06 -0.03 0.08 0.05 -0.02 0.03 0.00 18 1 -0.03 0.12 0.01 0.01 -0.09 -0.01 -0.02 -0.02 0.00 19 5 0.02 0.01 -0.00 0.04 0.04 -0.02 0.02 -0.08 -0.01 20 1 0.14 -0.15 0.41 -0.28 -0.34 -0.04 -0.09 -0.27 0.05 21 1 -0.36 -0.14 0.10 -0.13 -0.18 -0.07 0.09 0.53 0.37 22 1 0.22 -0.07 -0.06 -0.18 -0.21 0.22 -0.20 0.58 -0.23 31 32 33 A A A Frequencies -- 1222.7423 1235.1629 1270.2566 Red. masses -- 2.3668 2.5986 2.2161 Frc consts -- 2.0849 2.3358 2.1068 IR Inten -- 10.5833 7.5049 2.0458 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.13 -0.16 0.27 0.06 0.11 0.06 0.19 2 6 0.00 -0.03 0.04 -0.05 0.01 0.00 0.01 -0.06 -0.15 3 6 -0.01 -0.01 -0.03 0.06 -0.03 -0.00 -0.05 0.04 0.11 4 1 0.17 -0.00 -0.05 -0.09 -0.12 0.05 -0.37 0.29 0.04 5 1 -0.01 0.07 0.03 0.11 -0.12 -0.11 0.20 0.16 -0.10 6 1 -0.18 0.20 0.02 0.01 -0.04 0.01 0.30 -0.27 -0.14 7 6 -0.07 -0.03 0.02 0.06 -0.10 -0.03 -0.04 -0.02 -0.06 8 1 -0.10 -0.17 0.09 0.05 0.29 0.06 -0.11 -0.05 0.16 9 1 0.01 -0.09 0.03 -0.09 0.27 -0.07 0.18 0.13 -0.07 10 1 0.02 -0.01 0.04 -0.28 -0.25 0.18 0.07 -0.03 0.16 11 6 -0.07 -0.08 0.04 0.05 -0.11 -0.01 -0.04 -0.01 -0.03 12 1 0.05 0.18 -0.17 0.03 0.22 0.18 0.03 -0.01 -0.22 13 1 0.19 0.06 -0.17 -0.08 -0.01 -0.43 0.09 0.03 -0.08 14 1 0.06 0.09 0.41 -0.17 0.18 0.09 0.05 -0.04 0.03 15 6 -0.08 -0.07 0.06 0.07 -0.06 -0.00 -0.05 -0.01 -0.06 16 1 0.02 0.26 -0.14 0.07 -0.26 -0.06 -0.08 0.14 0.12 17 1 0.20 -0.37 -0.11 -0.02 -0.04 -0.06 0.13 -0.02 0.14 18 1 0.14 0.27 -0.01 -0.03 -0.09 -0.00 0.19 -0.19 -0.03 19 5 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 0.00 20 1 -0.10 -0.10 -0.04 0.04 0.03 0.00 -0.01 -0.11 0.16 21 1 0.04 0.04 0.01 -0.04 -0.03 -0.02 -0.03 0.04 0.06 22 1 -0.07 0.06 0.00 -0.00 -0.04 0.03 0.10 0.03 -0.08 34 35 36 A A A Frequencies -- 1302.3025 1398.5458 1400.6559 Red. masses -- 1.8265 1.2146 1.2277 Frc consts -- 1.8252 1.3997 1.4191 IR Inten -- 8.8548 8.8109 9.4290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.17 -0.00 0.00 -0.01 0.01 0.01 0.01 2 6 0.10 -0.07 -0.04 0.00 -0.00 0.00 -0.03 0.01 -0.00 3 6 -0.08 0.06 0.08 0.00 -0.00 -0.00 0.01 0.00 0.01 4 1 -0.15 0.25 0.01 -0.00 0.00 -0.00 0.02 -0.06 0.03 5 1 0.01 0.19 0.05 -0.00 0.01 0.01 0.04 -0.07 -0.08 6 1 0.74 -0.20 -0.05 0.02 -0.01 0.01 0.10 -0.05 -0.00 7 6 0.02 0.00 0.05 -0.06 -0.08 0.05 -0.01 -0.02 0.01 8 1 0.07 0.00 -0.11 0.10 0.37 -0.29 0.01 0.10 -0.03 9 1 -0.13 -0.07 0.04 0.29 0.38 -0.01 0.06 0.08 -0.01 10 1 -0.09 -0.01 -0.12 0.36 0.16 -0.27 0.10 0.03 -0.03 11 6 0.02 -0.01 0.03 0.00 0.00 0.07 -0.01 -0.01 -0.10 12 1 -0.01 0.04 0.13 0.10 -0.02 -0.25 -0.14 0.08 0.37 13 1 -0.05 -0.02 0.03 -0.03 0.07 -0.24 0.08 -0.10 0.36 14 1 -0.04 0.07 0.06 -0.10 -0.11 -0.24 0.14 0.16 0.35 15 6 0.01 -0.00 0.05 0.01 -0.04 -0.00 0.03 -0.08 -0.02 16 1 0.06 -0.05 -0.14 0.02 0.16 0.02 0.01 0.36 0.13 17 1 -0.06 -0.06 -0.13 -0.12 0.11 0.06 -0.24 0.25 0.18 18 1 -0.07 0.12 0.02 -0.05 0.15 -0.03 -0.14 0.34 -0.07 19 5 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.11 -0.16 0.06 -0.00 -0.00 -0.01 0.02 0.02 0.01 21 1 0.02 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 22 1 0.01 -0.03 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1417.4679 1441.3661 1482.7920 Red. masses -- 1.3375 1.2864 1.0501 Frc consts -- 1.5833 1.5747 1.3603 IR Inten -- 6.7009 3.3447 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.03 -0.01 -0.02 -0.00 0.01 0.00 2 6 -0.11 0.05 0.01 -0.10 0.04 0.00 0.01 -0.01 -0.00 3 6 0.02 -0.00 0.01 0.01 0.01 0.02 -0.01 0.01 0.00 4 1 0.14 -0.20 0.08 0.17 -0.20 0.09 0.01 -0.01 0.01 5 1 0.11 -0.25 -0.25 0.12 -0.25 -0.28 0.00 -0.01 -0.02 6 1 0.39 -0.14 0.03 0.39 -0.13 0.01 -0.03 0.00 -0.00 7 6 -0.04 -0.03 0.03 0.03 0.04 -0.02 -0.01 0.02 0.03 8 1 0.05 0.13 -0.16 -0.03 -0.22 0.10 0.09 -0.28 -0.30 9 1 0.17 0.12 0.00 -0.11 -0.19 0.01 0.27 0.06 0.01 10 1 0.16 0.07 -0.10 -0.20 -0.08 0.11 -0.27 -0.06 -0.11 11 6 -0.02 -0.00 -0.04 -0.01 0.01 0.07 -0.01 -0.03 0.00 12 1 -0.07 0.04 0.15 0.09 0.01 -0.24 0.06 0.34 -0.02 13 1 0.12 -0.01 0.15 0.07 0.11 -0.24 0.21 0.01 0.13 14 1 0.12 -0.00 0.14 -0.06 -0.17 -0.25 -0.17 0.04 -0.12 15 6 -0.04 0.07 0.02 0.02 -0.05 -0.00 0.01 0.01 -0.03 16 1 -0.00 -0.31 -0.16 0.03 0.23 0.02 -0.14 -0.14 0.43 17 1 0.21 -0.22 -0.14 -0.17 0.16 0.09 0.26 -0.12 0.07 18 1 0.18 -0.28 0.06 -0.05 0.21 -0.04 -0.32 0.09 -0.02 19 5 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.06 0.06 0.01 0.06 0.06 0.01 -0.00 -0.00 0.00 21 1 -0.04 -0.02 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 22 1 0.02 -0.03 0.01 0.02 -0.02 0.00 -0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1487.9059 1492.9648 1505.5951 Red. masses -- 1.0455 1.0480 1.0613 Frc consts -- 1.3637 1.3762 1.4174 IR Inten -- 0.2961 0.6963 5.8374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.03 2 6 -0.00 -0.00 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.01 4 1 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.07 -0.07 0.04 5 1 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.06 -0.08 6 1 0.02 -0.01 0.00 0.04 -0.01 0.01 0.04 -0.01 -0.01 7 6 -0.04 0.01 -0.03 -0.01 0.02 0.00 0.01 -0.02 -0.03 8 1 0.05 0.26 -0.17 0.06 -0.06 -0.20 -0.11 0.34 0.39 9 1 0.28 -0.45 0.04 0.22 -0.12 0.02 -0.37 -0.06 -0.01 10 1 0.19 -0.03 0.51 -0.08 -0.05 0.12 0.36 0.09 0.08 11 6 0.01 -0.01 0.00 0.04 -0.01 -0.00 0.01 -0.02 0.01 12 1 0.05 0.10 -0.08 0.10 -0.01 -0.23 0.08 0.20 -0.11 13 1 -0.04 -0.04 0.09 -0.34 -0.16 0.17 0.02 -0.04 0.14 14 1 -0.14 0.11 -0.03 -0.28 0.33 0.07 -0.21 0.13 -0.08 15 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.01 -0.02 16 1 0.01 0.18 0.06 0.03 -0.17 -0.22 -0.10 -0.21 0.24 17 1 -0.14 -0.07 -0.30 0.07 0.14 0.34 0.26 -0.06 0.20 18 1 -0.24 -0.21 0.05 0.40 0.22 -0.05 -0.09 0.18 -0.04 19 5 -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 0.01 0.01 -0.00 -0.00 -0.00 0.01 21 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 1508.5475 1522.6863 1530.0400 Red. masses -- 1.0632 1.0620 1.6822 Frc consts -- 1.4256 1.4508 2.3202 IR Inten -- 7.6024 10.5210 4.3302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.05 0.00 -0.02 -0.04 0.02 0.02 2 6 0.02 -0.01 -0.01 0.01 -0.00 0.01 0.14 -0.07 -0.04 3 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.12 0.12 0.05 4 1 0.01 -0.01 0.01 -0.08 0.07 -0.03 0.48 -0.37 0.20 5 1 -0.01 0.00 -0.01 -0.03 0.07 0.09 0.05 -0.32 -0.47 6 1 -0.09 0.03 -0.01 -0.01 0.01 0.01 -0.30 0.08 -0.05 7 6 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 8 1 -0.02 -0.03 0.07 0.04 0.16 -0.12 0.03 -0.00 -0.11 9 1 -0.08 0.09 -0.01 0.15 -0.26 0.02 0.13 -0.03 0.00 10 1 -0.01 0.01 -0.09 0.08 -0.03 0.29 -0.02 -0.02 0.06 11 6 -0.01 -0.04 -0.01 -0.03 0.01 0.01 0.01 0.01 -0.01 12 1 0.08 0.55 -0.00 -0.09 0.09 0.26 -0.04 -0.12 0.07 13 1 0.38 0.02 0.24 0.39 0.16 -0.16 -0.06 0.01 -0.09 14 1 -0.24 0.03 -0.23 0.25 -0.33 -0.12 0.08 -0.04 0.03 15 6 -0.01 -0.00 0.03 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 16 1 0.12 0.13 -0.36 -0.01 -0.21 -0.07 0.01 -0.03 -0.06 17 1 -0.25 0.10 -0.10 0.12 0.09 0.31 0.00 0.02 0.05 18 1 0.26 -0.15 0.03 0.23 0.23 -0.05 0.09 0.00 -0.01 19 5 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 20 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.05 -0.01 0.01 21 1 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 22 1 -0.00 0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 46 47 48 A A A Frequencies -- 2325.0709 2548.4128 2645.7276 Red. masses -- 1.0656 1.0443 1.1328 Frc consts -- 3.3940 3.9957 4.6718 IR Inten -- 15.1571 50.5791 102.0149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 0.01 0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 6 1 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 5 -0.06 0.03 0.03 -0.00 -0.06 -0.01 -0.05 0.01 -0.10 20 1 0.74 -0.48 -0.46 -0.02 -0.01 0.01 -0.01 0.01 -0.01 21 1 -0.03 0.01 -0.00 -0.27 0.35 -0.52 0.29 -0.38 0.54 22 1 -0.00 0.01 0.03 0.32 0.29 0.58 0.30 0.29 0.54 49 50 51 A A A Frequencies -- 3014.6856 3021.0574 3028.2602 Red. masses -- 1.0339 1.0357 1.0368 Frc consts -- 5.5363 5.5691 5.6020 IR Inten -- 26.6939 38.5965 15.0688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.02 7 6 0.03 0.03 -0.02 0.00 0.01 -0.00 -0.01 -0.01 0.01 8 1 -0.51 0.05 -0.19 -0.10 0.01 -0.04 0.15 -0.01 0.05 9 1 0.00 0.07 0.54 0.00 0.01 0.10 0.00 -0.02 -0.17 10 1 0.19 -0.49 -0.12 0.04 -0.12 -0.03 -0.05 0.15 0.03 11 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 -0.04 12 1 0.08 -0.01 0.03 0.26 -0.04 0.08 0.44 -0.08 0.15 13 1 -0.03 0.10 0.03 -0.09 0.30 0.07 -0.16 0.55 0.14 14 1 -0.04 -0.05 0.03 -0.14 -0.15 0.10 -0.25 -0.27 0.18 15 6 -0.01 0.01 0.01 0.02 -0.03 -0.02 -0.01 0.02 0.01 16 1 0.18 -0.01 0.06 -0.51 0.03 -0.17 0.24 -0.02 0.08 17 1 -0.07 -0.09 0.06 0.20 0.26 -0.17 -0.10 -0.13 0.08 18 1 -0.01 -0.03 -0.20 0.03 0.08 0.54 -0.01 -0.04 -0.27 19 5 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 21 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3075.0047 3077.1345 3080.2379 Red. masses -- 1.1021 1.1016 1.1017 Frc consts -- 6.1401 6.1454 6.1585 IR Inten -- 1.1372 0.4132 44.2319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.01 5 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.04 7 6 0.03 0.01 0.05 0.05 -0.04 0.01 0.00 -0.05 -0.07 8 1 -0.35 0.03 -0.12 -0.45 0.03 -0.16 0.14 -0.02 0.03 9 1 0.01 -0.05 -0.42 0.01 -0.01 -0.03 -0.00 0.07 0.67 10 1 0.03 -0.05 0.00 -0.15 0.42 0.10 -0.19 0.50 0.10 11 6 0.01 -0.01 0.00 -0.05 0.05 -0.01 0.01 -0.01 0.00 12 1 -0.10 0.02 -0.04 0.52 -0.07 0.18 -0.12 0.02 -0.04 13 1 -0.02 0.08 0.02 0.12 -0.45 -0.12 -0.03 0.11 0.03 14 1 0.00 -0.00 0.00 -0.05 -0.03 0.03 -0.01 -0.02 0.01 15 6 -0.04 -0.00 -0.06 0.00 -0.00 0.01 -0.03 -0.00 -0.03 16 1 0.54 -0.04 0.16 -0.05 0.00 -0.02 0.29 -0.02 0.09 17 1 -0.02 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 18 1 0.01 0.09 0.56 -0.00 -0.01 -0.06 0.01 0.05 0.30 19 5 -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 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3083.6364 3099.0676 3102.1982 Red. masses -- 1.1003 1.1010 1.1001 Frc consts -- 6.1643 6.2300 6.2376 IR Inten -- 77.1684 2.5449 36.6908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 5 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 6 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 7 6 -0.05 0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 1 0.49 -0.03 0.17 0.01 -0.00 0.00 0.03 -0.00 0.01 9 1 -0.01 0.02 0.12 -0.00 0.00 0.02 -0.00 0.00 0.00 10 1 0.13 -0.37 -0.09 -0.01 0.02 0.00 0.01 -0.02 -0.00 11 6 -0.04 0.04 -0.01 -0.05 -0.05 0.01 -0.04 -0.04 0.01 12 1 0.43 -0.06 0.15 0.27 -0.06 0.10 0.22 -0.05 0.08 13 1 0.11 -0.40 -0.11 -0.08 0.21 0.06 -0.05 0.15 0.04 14 1 -0.07 -0.06 0.04 0.42 0.45 -0.32 0.32 0.34 -0.25 15 6 -0.02 0.00 -0.03 0.04 0.03 -0.03 -0.05 -0.04 0.04 16 1 0.26 -0.02 0.08 -0.16 0.02 -0.06 0.26 -0.03 0.09 17 1 -0.03 -0.03 0.01 -0.30 -0.39 0.25 0.38 0.51 -0.32 18 1 0.01 0.04 0.27 0.02 0.04 0.19 -0.02 -0.04 -0.20 19 5 -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 21 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 22 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 3140.6626 3147.0625 3228.6787 Red. masses -- 1.0838 1.0596 1.1176 Frc consts -- 6.2987 6.1831 6.8640 IR Inten -- 9.3579 5.3976 1.0209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.01 -0.08 -0.00 0.00 0.02 -0.00 -0.00 -0.01 3 6 0.01 -0.01 0.00 0.04 -0.05 -0.02 -0.05 0.00 -0.09 4 1 0.01 0.05 0.11 0.07 0.27 0.64 0.06 0.29 0.64 5 1 -0.17 0.10 -0.15 -0.46 0.28 -0.40 0.48 -0.30 0.41 6 1 0.01 0.09 0.95 -0.00 -0.02 -0.24 0.00 0.01 0.09 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 0.04 0.00 -0.00 -0.01 -0.00 0.00 0.00 10 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 14 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 5 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 21 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 0.00 0.01 -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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 5 and mass 11.00931 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 98.12668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 513.778755 919.341116 992.786293 X 0.999961 -0.006443 -0.006079 Y 0.006549 0.999824 0.017568 Z 0.005965 -0.017608 0.999827 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16858 0.09421 0.08724 Rotational constants (GHZ): 3.51268 1.96308 1.81785 1 imaginary frequencies ignored. Zero-point vibrational energy 513297.7 (Joules/Mol) 122.68110 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.62 303.37 327.79 348.83 401.49 (Kelvin) 408.94 470.18 482.79 524.78 563.75 651.77 733.31 901.93 1006.53 1077.02 1137.29 1250.11 1334.02 1346.30 1380.48 1389.98 1451.15 1495.97 1506.55 1518.19 1585.94 1639.67 1666.03 1701.04 1759.25 1777.12 1827.62 1873.72 2012.20 2015.23 2039.42 2073.80 2133.41 2140.76 2148.04 2166.22 2170.46 2190.81 2201.39 3345.26 3666.60 3806.61 4337.46 4346.63 4356.99 4424.25 4427.31 4431.78 4436.66 4458.87 4463.37 4518.71 4527.92 4645.35 Zero-point correction= 0.195505 (Hartree/Particle) Thermal correction to Energy= 0.204430 Thermal correction to Enthalpy= 0.205374 Thermal correction to Gibbs Free Energy= 0.163478 Sum of electronic and zero-point Energies= -262.359840 Sum of electronic and thermal Energies= -262.350915 Sum of electronic and thermal Enthalpies= -262.349970 Sum of electronic and thermal Free Energies= -262.391867 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.282 35.019 88.178 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.662 Rotational 0.889 2.981 27.641 Vibrational 126.504 29.057 20.875 Vibration 1 0.604 1.950 3.471 Vibration 2 0.643 1.824 2.036 Vibration 3 0.651 1.799 1.896 Vibration 4 0.659 1.775 1.785 Vibration 5 0.679 1.712 1.539 Vibration 6 0.683 1.703 1.508 Vibration 7 0.710 1.622 1.276 Vibration 8 0.717 1.604 1.233 Vibration 9 0.738 1.545 1.102 Vibration 10 0.759 1.488 0.993 Vibration 11 0.812 1.354 0.787 Vibration 12 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.639019D-75 -75.194487 -173.141704 Total V=0 0.538751D+15 14.731388 33.920275 Vib (Bot) 0.682306D-88 -88.166021 -203.009766 Vib (Bot) 1 0.207066D+01 0.316108 0.727865 Vib (Bot) 2 0.941647D+00 -0.026112 -0.060125 Vib (Bot) 3 0.865324D+00 -0.062821 -0.144651 Vib (Bot) 4 0.807843D+00 -0.092673 -0.213387 Vib (Bot) 5 0.689336D+00 -0.161569 -0.372027 Vib (Bot) 6 0.674923D+00 -0.170746 -0.393157 Vib (Bot) 7 0.572877D+00 -0.241938 -0.557083 Vib (Bot) 8 0.554915D+00 -0.255774 -0.588940 Vib (Bot) 9 0.500926D+00 -0.300227 -0.691297 Vib (Bot) 10 0.457587D+00 -0.339526 -0.781789 Vib (Bot) 11 0.377636D+00 -0.422927 -0.973825 Vib (Bot) 12 0.319685D+00 -0.495278 -1.140420 Vib (V=0) 0.575246D+02 1.759854 4.052214 Vib (V=0) 1 0.263017D+01 0.419984 0.967048 Vib (V=0) 2 0.156616D+01 0.194836 0.448627 Vib (V=0) 3 0.149939D+01 0.175915 0.405060 Vib (V=0) 4 0.145006D+01 0.161385 0.371604 Vib (V=0) 5 0.135158D+01 0.130841 0.301272 Vib (V=0) 6 0.133995D+01 0.127090 0.292635 Vib (V=0) 7 0.126039D+01 0.100504 0.231419 Vib (V=0) 8 0.124695D+01 0.095848 0.220699 Vib (V=0) 9 0.120776D+01 0.081981 0.188769 Vib (V=0) 10 0.117778D+01 0.071064 0.163631 Vib (V=0) 11 0.112659D+01 0.051764 0.119191 Vib (V=0) 12 0.109346D+01 0.038804 0.089350 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.382063D+08 7.582135 17.458510 Rotational 0.245132D+06 5.389400 12.409552 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000815 -0.000000470 0.000001999 2 6 -0.000011975 0.000003945 -0.000014149 3 6 0.000010120 -0.000003790 -0.000003799 4 1 0.000002734 0.000002335 0.000003403 5 1 -0.000001132 -0.000000990 0.000001871 6 1 0.000001670 0.000002015 -0.000000581 7 6 -0.000001613 -0.000001271 0.000000965 8 1 0.000000658 -0.000002182 -0.000001022 9 1 -0.000001694 -0.000000789 -0.000002348 10 1 -0.000000148 0.000000159 0.000000356 11 6 0.000002254 0.000001132 0.000002948 12 1 0.000001607 0.000000125 0.000000702 13 1 0.000000381 -0.000000018 0.000000522 14 1 -0.000000672 -0.000000974 0.000002226 15 6 -0.000000360 -0.000001888 0.000001792 16 1 0.000000791 -0.000001993 -0.000000317 17 1 0.000000675 -0.000000197 0.000000295 18 1 -0.000000436 -0.000000734 -0.000001395 19 5 -0.000007543 0.000008736 -0.000003257 20 1 0.000004665 -0.000000117 0.000006533 21 1 0.000003426 -0.000000039 0.000001017 22 1 -0.000002596 -0.000002995 0.000002238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014149 RMS 0.000003557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012671 RMS 0.000002366 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 --- -0.01787 0.00216 0.00334 0.00358 0.00573 Eigenvalues --- 0.00798 0.01925 0.02912 0.03455 0.04504 Eigenvalues --- 0.04514 0.04538 0.04630 0.04633 0.04682 Eigenvalues --- 0.04745 0.04909 0.05108 0.05663 0.07113 Eigenvalues --- 0.07673 0.07865 0.08792 0.11746 0.11863 Eigenvalues --- 0.11873 0.12021 0.12355 0.12503 0.13381 Eigenvalues --- 0.13979 0.14482 0.14513 0.15197 0.15384 Eigenvalues --- 0.17625 0.18086 0.19176 0.22438 0.23691 Eigenvalues --- 0.23970 0.26127 0.26744 0.27312 0.31111 Eigenvalues --- 0.31638 0.32845 0.32942 0.32979 0.33124 Eigenvalues --- 0.33316 0.33441 0.33954 0.34224 0.34310 Eigenvalues --- 0.34940 0.35785 0.36187 0.52427 1.43096 Eigenvectors required to have negative eigenvalues: R9 D45 A37 D37 D35 1 0.82143 0.24049 -0.21839 -0.18006 0.16847 R19 A34 R5 A35 D3 1 -0.14080 0.13504 -0.11162 0.10857 -0.10509 Angle between quadratic step and forces= 73.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011686 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90068 -0.00001 0.00000 -0.00003 -0.00003 2.90064 R2 2.91903 -0.00000 0.00000 -0.00001 -0.00001 2.91903 R3 2.90108 -0.00000 0.00000 -0.00001 -0.00001 2.90107 R4 2.90745 -0.00000 0.00000 -0.00000 -0.00000 2.90744 R5 2.64792 0.00001 0.00000 0.00001 0.00001 2.64793 R6 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R7 2.04448 0.00000 0.00000 -0.00000 -0.00000 2.04448 R8 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R9 3.24634 0.00000 0.00000 0.00021 0.00021 3.24655 R10 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R11 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R12 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R13 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R14 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R15 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R16 2.06588 -0.00000 0.00000 0.00000 0.00000 2.06588 R17 2.06149 -0.00000 0.00000 -0.00000 -0.00000 2.06149 R18 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R19 2.34023 0.00001 0.00000 0.00001 0.00001 2.34024 R20 2.25082 -0.00000 0.00000 0.00000 0.00000 2.25083 R21 2.25185 0.00000 0.00000 0.00001 0.00001 2.25185 A1 1.86549 0.00000 0.00000 -0.00001 -0.00001 1.86548 A2 1.97724 -0.00000 0.00000 -0.00002 -0.00002 1.97721 A3 1.90839 0.00000 0.00000 0.00002 0.00002 1.90841 A4 1.90011 0.00000 0.00000 0.00000 0.00000 1.90011 A5 1.89891 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A6 1.91188 0.00000 0.00000 0.00002 0.00002 1.91189 A7 2.17950 -0.00000 0.00000 0.00002 0.00002 2.17952 A8 1.96704 0.00000 0.00000 0.00002 0.00002 1.96706 A9 2.01546 -0.00000 0.00000 -0.00003 -0.00003 2.01544 A10 2.10987 0.00000 0.00000 0.00006 0.00006 2.10992 A11 2.10557 -0.00000 0.00000 -0.00001 -0.00001 2.10556 A12 1.82878 0.00000 0.00000 0.00000 0.00000 1.82878 A13 2.01043 -0.00000 0.00000 -0.00002 -0.00002 2.01042 A14 1.58350 -0.00000 0.00000 0.00002 0.00002 1.58352 A15 1.60634 -0.00000 0.00000 -0.00011 -0.00011 1.60623 A16 1.93058 -0.00000 0.00000 -0.00001 -0.00001 1.93057 A17 1.94120 0.00000 0.00000 0.00000 0.00000 1.94120 A18 1.93993 -0.00000 0.00000 0.00000 0.00000 1.93993 A19 1.88068 0.00000 0.00000 0.00000 0.00000 1.88068 A20 1.88567 0.00000 0.00000 0.00000 0.00000 1.88568 A21 1.88351 0.00000 0.00000 0.00001 0.00001 1.88352 A22 1.91468 -0.00000 0.00000 -0.00000 -0.00000 1.91468 A23 1.95411 0.00000 0.00000 0.00000 0.00000 1.95411 A24 1.94938 -0.00000 0.00000 -0.00001 -0.00001 1.94937 A25 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A26 1.88151 0.00000 0.00000 0.00001 0.00001 1.88152 A27 1.89207 0.00000 0.00000 0.00001 0.00001 1.89208 A28 1.93018 -0.00000 0.00000 -0.00001 -0.00001 1.93017 A29 1.93905 -0.00000 0.00000 0.00000 0.00000 1.93906 A30 1.93760 0.00000 0.00000 -0.00000 -0.00000 1.93760 A31 1.89115 0.00000 0.00000 0.00000 0.00000 1.89115 A32 1.88132 -0.00000 0.00000 -0.00000 -0.00000 1.88132 A33 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88255 A34 1.79212 -0.00000 0.00000 0.00001 0.00001 1.79213 A35 1.83927 0.00000 0.00000 -0.00004 -0.00004 1.83923 A36 2.15340 -0.00000 0.00000 -0.00002 -0.00002 2.15338 A37 1.29838 0.00001 0.00000 -0.00006 -0.00006 1.29832 D1 -1.60905 -0.00000 0.00000 -0.00014 -0.00014 -1.60919 D2 0.99697 -0.00000 0.00000 -0.00013 -0.00013 0.99684 D3 0.48371 -0.00000 0.00000 -0.00016 -0.00016 0.48355 D4 3.08972 -0.00000 0.00000 -0.00014 -0.00014 3.08958 D5 2.62144 0.00000 0.00000 -0.00014 -0.00014 2.62130 D6 -1.05573 -0.00000 0.00000 -0.00012 -0.00012 -1.05586 D7 -3.10721 -0.00000 0.00000 -0.00022 -0.00022 -3.10742 D8 -1.01790 -0.00000 0.00000 -0.00022 -0.00022 -1.01812 D9 1.08123 -0.00000 0.00000 -0.00021 -0.00021 1.08101 D10 1.03433 0.00000 0.00000 -0.00019 -0.00019 1.03414 D11 3.12364 0.00000 0.00000 -0.00019 -0.00019 3.12344 D12 -1.06042 0.00000 0.00000 -0.00018 -0.00018 -1.06060 D13 -1.04828 -0.00000 0.00000 -0.00021 -0.00021 -1.04849 D14 1.04102 -0.00000 0.00000 -0.00021 -0.00021 1.04081 D15 3.14015 -0.00000 0.00000 -0.00020 -0.00020 3.13995 D16 3.09872 0.00000 0.00000 0.00009 0.00009 3.09881 D17 -1.11208 0.00000 0.00000 0.00008 0.00008 -1.11200 D18 1.01359 0.00000 0.00000 0.00008 0.00008 1.01368 D19 -1.11158 0.00000 0.00000 0.00006 0.00006 -1.11152 D20 0.96081 0.00000 0.00000 0.00006 0.00006 0.96086 D21 3.08648 0.00000 0.00000 0.00006 0.00006 3.08654 D22 0.96293 0.00000 0.00000 0.00007 0.00007 0.96300 D23 3.03531 0.00000 0.00000 0.00006 0.00006 3.03538 D24 -1.12220 0.00000 0.00000 0.00007 0.00007 -1.12213 D25 3.03628 0.00000 0.00000 0.00005 0.00005 3.03634 D26 -1.14611 0.00000 0.00000 0.00006 0.00006 -1.14605 D27 0.94879 0.00000 0.00000 0.00006 0.00006 0.94885 D28 1.00469 0.00000 0.00000 0.00006 0.00006 1.00475 D29 3.10548 0.00000 0.00000 0.00006 0.00006 3.10554 D30 -1.08281 0.00000 0.00000 0.00007 0.00007 -1.08274 D31 -1.07056 -0.00000 0.00000 0.00005 0.00005 -1.07052 D32 1.03023 -0.00000 0.00000 0.00005 0.00005 1.03028 D33 3.12512 -0.00000 0.00000 0.00005 0.00005 3.12518 D34 -0.17022 0.00000 0.00000 -0.00002 -0.00002 -0.17024 D35 2.59701 0.00000 0.00000 0.00007 0.00007 2.59708 D36 -1.91504 0.00000 0.00000 -0.00007 -0.00007 -1.91510 D37 -2.76319 0.00000 0.00000 -0.00005 -0.00005 -2.76324 D38 0.00404 0.00000 0.00000 0.00004 0.00004 0.00407 D39 1.77518 0.00000 0.00000 -0.00010 -0.00010 1.77508 D40 -0.06390 0.00000 0.00000 0.00017 0.00017 -0.06374 D41 -2.19838 -0.00000 0.00000 0.00010 0.00010 -2.19828 D42 2.07353 0.00000 0.00000 0.00012 0.00012 2.07365 D43 2.03306 -0.00001 0.00000 -0.00012 -0.00012 2.03294 D44 -1.97594 -0.00001 0.00000 -0.00015 -0.00015 -1.97609 D45 2.06447 -0.00000 0.00000 -0.00005 -0.00005 2.06441 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.887993D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5447 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5352 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5386 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4012 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0847 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0817 -DE/DX = 0.0 ! ! R9 R(3,20) 1.7179 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0932 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0933 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0931 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0925 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0932 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0912 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0932 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0909 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0935 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2384 -DE/DX = 0.0 ! ! R20 R(19,21) 1.1911 -DE/DX = 0.0 ! ! R21 R(19,22) 1.1916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 106.8845 -DE/DX = 0.0 ! ! A2 A(2,1,11) 113.2874 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.3429 -DE/DX = 0.0 ! ! A4 A(7,1,11) 108.8684 -DE/DX = 0.0 ! ! A5 A(7,1,15) 108.7993 -DE/DX = 0.0 ! ! A6 A(11,1,15) 109.5424 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8763 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.7029 -DE/DX = 0.0 ! ! A9 A(3,2,6) 115.4776 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.8865 -DE/DX = 0.0 ! ! A11 A(2,3,5) 120.64 -DE/DX = 0.0 ! ! A12 A(2,3,20) 104.7811 -DE/DX = 0.0 ! ! A13 A(4,3,5) 115.1894 -DE/DX = 0.0 ! ! A14 A(4,3,20) 90.7279 -DE/DX = 0.0 ! ! A15 A(5,3,20) 92.0364 -DE/DX = 0.0 ! ! A16 A(1,7,8) 110.6142 -DE/DX = 0.0 ! ! A17 A(1,7,9) 111.2227 -DE/DX = 0.0 ! ! A18 A(1,7,10) 111.15 -DE/DX = 0.0 ! ! A19 A(8,7,9) 107.755 -DE/DX = 0.0 ! ! A20 A(8,7,10) 108.0412 -DE/DX = 0.0 ! ! A21 A(9,7,10) 107.9172 -DE/DX = 0.0 ! ! A22 A(1,11,12) 109.7032 -DE/DX = 0.0 ! ! A23 A(1,11,13) 111.9622 -DE/DX = 0.0 ! ! A24 A(1,11,14) 111.6914 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.0814 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.8027 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.4075 -DE/DX = 0.0 ! ! A28 A(1,15,16) 110.591 -DE/DX = 0.0 ! ! A29 A(1,15,17) 111.0996 -DE/DX = 0.0 ! ! A30 A(1,15,18) 111.0164 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.3547 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.7918 -DE/DX = 0.0 ! ! A33 A(17,15,18) 107.8617 -DE/DX = 0.0 ! ! A34 A(20,19,21) 102.6809 -DE/DX = 0.0 ! ! A35 A(20,19,22) 105.3823 -DE/DX = 0.0 ! ! A36 A(21,19,22) 123.3804 -DE/DX = 0.0 ! ! A37 A(3,20,19) 74.3917 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -92.1916 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 57.122 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 27.7144 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) 177.028 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 150.1973 -DE/DX = 0.0 ! ! D6 D(15,1,2,6) -60.4891 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -178.0299 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -58.3215 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 61.9497 -DE/DX = 0.0 ! ! D10 D(11,1,7,8) 59.2628 -DE/DX = 0.0 ! ! D11 D(11,1,7,9) 178.9711 -DE/DX = 0.0 ! ! D12 D(11,1,7,10) -60.7577 -DE/DX = 0.0 ! ! D13 D(15,1,7,8) -60.0622 -DE/DX = 0.0 ! ! D14 D(15,1,7,9) 59.6462 -DE/DX = 0.0 ! ! D15 D(15,1,7,10) 179.9174 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) 177.5436 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -63.7173 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 58.0746 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) -63.689 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) 55.0501 -DE/DX = 0.0 ! ! D21 D(7,1,11,14) 176.842 -DE/DX = 0.0 ! ! D22 D(15,1,11,12) 55.1716 -DE/DX = 0.0 ! ! D23 D(15,1,11,13) 173.9107 -DE/DX = 0.0 ! ! D24 D(15,1,11,14) -64.2974 -DE/DX = 0.0 ! ! D25 D(2,1,15,16) 173.9662 -DE/DX = 0.0 ! ! D26 D(2,1,15,17) -65.6673 -DE/DX = 0.0 ! ! D27 D(2,1,15,18) 54.3615 -DE/DX = 0.0 ! ! D28 D(7,1,15,16) 57.5645 -DE/DX = 0.0 ! ! D29 D(7,1,15,17) 177.9309 -DE/DX = 0.0 ! ! D30 D(7,1,15,18) -62.0402 -DE/DX = 0.0 ! ! D31 D(11,1,15,16) -61.3388 -DE/DX = 0.0 ! ! D32 D(11,1,15,17) 59.0276 -DE/DX = 0.0 ! ! D33 D(11,1,15,18) 179.0564 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) -9.753 -DE/DX = 0.0 ! ! D35 D(1,2,3,5) 148.7974 -DE/DX = 0.0 ! ! D36 D(1,2,3,20) -109.7235 -DE/DX = 0.0 ! ! D37 D(6,2,3,4) -158.3192 -DE/DX = 0.0 ! ! D38 D(6,2,3,5) 0.2312 -DE/DX = 0.0 ! ! D39 D(6,2,3,20) 101.7102 -DE/DX = 0.0 ! ! D40 D(2,3,20,19) -3.6614 -DE/DX = 0.0 ! ! D41 D(4,3,20,19) -125.9581 -DE/DX = 0.0 ! ! D42 D(5,3,20,19) 118.8047 -DE/DX = 0.0 ! ! D43 D(21,19,20,3) 116.4857 -DE/DX = 0.0 ! ! D44 D(22,19,20,3) -113.2129 -DE/DX = 0.0 ! ! D45 D(20,19,21,22) 118.2851 -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 0.944061D+00 0.239956D+01 0.800408D+01 x 0.671771D+00 0.170747D+01 0.569551D+01 y 0.598941D+00 0.152236D+01 0.507803D+01 z -0.285035D+00 -0.724486D+00 -0.241663D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.909200D+02 0.134730D+02 0.149907D+02 aniso 0.178462D+02 0.264453D+01 0.294244D+01 xx 0.870303D+02 0.128966D+02 0.143494D+02 yx 0.123721D+01 0.183336D+00 0.203989D+00 yy 0.887022D+02 0.131443D+02 0.146250D+02 zx 0.199313D+01 0.295352D+00 0.328623D+00 zy -0.848433D+01 -0.125725D+01 -0.139888D+01 zz 0.970275D+02 0.143780D+02 0.159977D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.09046485 -0.02063211 0.04775720 6 2.18572340 -1.91865226 -0.60135251 6 4.73423711 -1.64677644 0.06395721 1 5.43306891 0.10770442 0.84712156 1 5.89515371 -3.28800398 0.43372240 1 1.50176310 -3.84826068 -0.70201715 6 -1.07465528 -0.87820781 2.58307230 1 -2.63369113 0.36451838 3.12440094 1 -1.81823669 -2.80127043 2.45193925 1 0.32861536 -0.84141641 4.09853168 6 1.05551759 2.70047376 0.33148278 1 -0.53129948 3.96590098 0.70972245 1 2.37400060 2.89195011 1.91024233 1 1.99259197 3.35945029 -1.38302950 6 -1.96434179 -0.11451361 -2.00704039 1 -3.57106486 1.07346118 -1.48263268 1 -1.23330177 0.54485617 -3.81827267 1 -2.66284437 -2.04157930 -2.26910941 5 4.02687205 -1.43979813 -3.31006525 1 6.26284527 -1.05306937 -2.73775945 1 3.38986362 0.53703601 -4.17756613 1 4.03426856 -3.36248572 -4.48225311 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.944061D+00 0.239956D+01 0.800408D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.944061D+00 0.239956D+01 0.800408D+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 0.909200D+02 0.134730D+02 0.149907D+02 aniso 0.178462D+02 0.264453D+01 0.294244D+01 xx 0.976892D+02 0.144760D+02 0.161068D+02 yx -0.276038D+01 -0.409046D+00 -0.455125D+00 yy 0.829452D+02 0.122912D+02 0.136758D+02 zx -0.641822D+01 -0.951082D+00 -0.105822D+01 zy 0.138300D+01 0.204939D+00 0.228026D+00 zz 0.921255D+02 0.136516D+02 0.151894D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H15B1\ESSELMAN\23-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H15B anti-Markovnikov TS\\0,1\C,0.04345084,0.006976258 3,0.033361017\C,0.1283009277,0.0984601976,1.5632538802\C,1.2528266529, -0.2452051799,2.3253228723\H,2.095644801,-0.7519059858,1.8743158091\H, 1.4663142495,0.2659095705,3.2543905398\H,-0.4848478705,0.8955877155,1. 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NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 48 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 3.5 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 09:39:40 2025.