Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262228/Gau-4067.inp" -scrdir="/scratch/webmo-1704971/262228/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4069. 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 FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C6H15B (3,3-dimethylbutyl)borane C1 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 C 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 B 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53473 B2 1.54979 B3 1.53976 B4 1.08902 B5 1.09498 B6 1.09368 B7 1.53883 B8 1.0936 B9 1.09464 B10 1.09288 B11 1.53704 B12 1.09815 B13 1.09116 B14 1.0932 B15 1.09732 B16 1.09567 B17 1.55569 B18 1.25265 B19 1.22131 B20 1.10022 B21 1.11077 A1 117.63138 A2 111.02378 A3 110.54459 A4 111.19351 A5 111.80808 A6 107.90046 A7 111.11234 A8 110.98726 A9 111.28559 A10 110.71684 A11 110.78922 A12 112.09153 A13 111.09725 A14 108.7586 A15 108.34237 A16 117.55332 A17 121.57654 A18 118.10812 A19 112.37889 A20 110.38988 D1 -60.11294 D2 -176.24993 D3 -56.59786 D4 63.95279 D5 -179.17549 D6 -179.65336 D7 -59.61537 D8 60.36645 D9 61.76782 D10 175.92507 D11 -64.53063 D12 56.45977 D13 122.79307 D14 -122.9907 D15 175.63065 D16 -17.55984 D17 165.99789 D18 -53.23706 D19 60.47827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5347 estimate D2E/DX2 ! ! R2 R(1,18) 1.5557 estimate D2E/DX2 ! ! R3 R(1,21) 1.1002 estimate D2E/DX2 ! ! R4 R(1,22) 1.1108 estimate D2E/DX2 ! ! R5 R(2,3) 1.5498 estimate D2E/DX2 ! ! R6 R(2,16) 1.0973 estimate D2E/DX2 ! ! R7 R(2,17) 1.0957 estimate D2E/DX2 ! ! R8 R(3,4) 1.5398 estimate D2E/DX2 ! ! R9 R(3,8) 1.5388 estimate D2E/DX2 ! ! R10 R(3,12) 1.537 estimate D2E/DX2 ! ! R11 R(4,5) 1.089 estimate D2E/DX2 ! ! R12 R(4,6) 1.095 estimate D2E/DX2 ! ! R13 R(4,7) 1.0937 estimate D2E/DX2 ! ! R14 R(8,9) 1.0936 estimate D2E/DX2 ! ! R15 R(8,10) 1.0946 estimate D2E/DX2 ! ! R16 R(8,11) 1.0929 estimate D2E/DX2 ! ! R17 R(12,13) 1.0982 estimate D2E/DX2 ! ! R18 R(12,14) 1.0912 estimate D2E/DX2 ! ! R19 R(12,15) 1.0932 estimate D2E/DX2 ! ! R20 R(18,19) 1.2527 estimate D2E/DX2 ! ! R21 R(18,20) 1.2213 estimate D2E/DX2 ! ! A1 A(2,1,18) 117.5533 estimate D2E/DX2 ! ! A2 A(2,1,21) 112.3789 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.3899 estimate D2E/DX2 ! ! A4 A(18,1,21) 111.2941 estimate D2E/DX2 ! ! A5 A(18,1,22) 101.0723 estimate D2E/DX2 ! ! A6 A(21,1,22) 102.4713 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.6314 estimate D2E/DX2 ! ! A8 A(1,2,16) 108.7586 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.3424 estimate D2E/DX2 ! ! A10 A(3,2,16) 107.7705 estimate D2E/DX2 ! ! A11 A(3,2,17) 108.1764 estimate D2E/DX2 ! ! A12 A(16,2,17) 105.5132 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.0238 estimate D2E/DX2 ! ! A14 A(2,3,8) 107.9005 estimate D2E/DX2 ! ! A15 A(2,3,12) 110.7168 estimate D2E/DX2 ! ! A16 A(4,3,8) 108.7361 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.5244 estimate D2E/DX2 ! ! A18 A(8,3,12) 108.8778 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.5446 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.1935 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.8081 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.762 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.5569 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.8003 estimate D2E/DX2 ! ! A25 A(3,8,9) 111.1123 estimate D2E/DX2 ! ! A26 A(3,8,10) 110.9873 estimate D2E/DX2 ! ! A27 A(3,8,11) 111.2856 estimate D2E/DX2 ! ! A28 A(9,8,10) 107.8777 estimate D2E/DX2 ! ! A29 A(9,8,11) 107.674 estimate D2E/DX2 ! ! A30 A(10,8,11) 107.7417 estimate D2E/DX2 ! ! A31 A(3,12,13) 110.7892 estimate D2E/DX2 ! ! A32 A(3,12,14) 112.0915 estimate D2E/DX2 ! ! A33 A(3,12,15) 111.0972 estimate D2E/DX2 ! ! A34 A(13,12,14) 107.0774 estimate D2E/DX2 ! ! A35 A(13,12,15) 107.5349 estimate D2E/DX2 ! ! A36 A(14,12,15) 108.0436 estimate D2E/DX2 ! ! A37 A(1,18,19) 121.5765 estimate D2E/DX2 ! ! A38 A(1,18,20) 118.1081 estimate D2E/DX2 ! ! A39 A(19,18,20) 120.2193 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 175.6306 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -61.5763 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 52.6399 estimate D2E/DX2 ! ! D4 D(21,1,2,3) -53.2371 estimate D2E/DX2 ! ! D5 D(21,1,2,16) 69.556 estimate D2E/DX2 ! ! D6 D(21,1,2,17) -176.2278 estimate D2E/DX2 ! ! D7 D(22,1,2,3) 60.4783 estimate D2E/DX2 ! ! D8 D(22,1,2,16) -176.7287 estimate D2E/DX2 ! ! D9 D(22,1,2,17) -62.5124 estimate D2E/DX2 ! ! D10 D(2,1,18,19) -17.5598 estimate D2E/DX2 ! ! D11 D(2,1,18,20) 165.9979 estimate D2E/DX2 ! ! D12 D(21,1,18,19) -149.1856 estimate D2E/DX2 ! ! D13 D(21,1,18,20) 34.3722 estimate D2E/DX2 ! ! D14 D(22,1,18,19) 102.6079 estimate D2E/DX2 ! ! D15 D(22,1,18,20) -73.8344 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -60.1129 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -179.1755 estimate D2E/DX2 ! ! D18 D(1,2,3,12) 61.7678 estimate D2E/DX2 ! ! D19 D(16,2,3,4) 176.5926 estimate D2E/DX2 ! ! D20 D(16,2,3,8) 57.5301 estimate D2E/DX2 ! ! D21 D(16,2,3,12) -61.5266 estimate D2E/DX2 ! ! D22 D(17,2,3,4) 62.962 estimate D2E/DX2 ! ! D23 D(17,2,3,8) -56.1006 estimate D2E/DX2 ! ! D24 D(17,2,3,12) -175.1573 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -176.2499 estimate D2E/DX2 ! ! D26 D(2,3,4,6) -56.5979 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 63.9528 estimate D2E/DX2 ! ! D28 D(8,3,4,5) -57.6904 estimate D2E/DX2 ! ! D29 D(8,3,4,6) 61.9617 estimate D2E/DX2 ! ! D30 D(8,3,4,7) -177.4877 estimate D2E/DX2 ! ! D31 D(12,3,4,5) 61.1763 estimate D2E/DX2 ! ! D32 D(12,3,4,6) -179.1716 estimate D2E/DX2 ! ! D33 D(12,3,4,7) -58.621 estimate D2E/DX2 ! ! D34 D(2,3,8,9) -179.6534 estimate D2E/DX2 ! ! D35 D(2,3,8,10) -59.6154 estimate D2E/DX2 ! ! D36 D(2,3,8,11) 60.3664 estimate D2E/DX2 ! ! D37 D(4,3,8,9) 59.8387 estimate D2E/DX2 ! ! D38 D(4,3,8,10) 179.8767 estimate D2E/DX2 ! ! D39 D(4,3,8,11) -60.1415 estimate D2E/DX2 ! ! D40 D(12,3,8,9) -59.4331 estimate D2E/DX2 ! ! D41 D(12,3,8,10) 60.6049 estimate D2E/DX2 ! ! D42 D(12,3,8,11) -179.4133 estimate D2E/DX2 ! ! D43 D(2,3,12,13) 175.9251 estimate D2E/DX2 ! ! D44 D(2,3,12,14) -64.5306 estimate D2E/DX2 ! ! D45 D(2,3,12,15) 56.4598 estimate D2E/DX2 ! ! D46 D(4,3,12,13) -61.3186 estimate D2E/DX2 ! ! D47 D(4,3,12,14) 58.2257 estimate D2E/DX2 ! ! D48 D(4,3,12,15) 179.2161 estimate D2E/DX2 ! ! D49 D(8,3,12,13) 57.4604 estimate D2E/DX2 ! ! D50 D(8,3,12,14) 177.0047 estimate D2E/DX2 ! ! D51 D(8,3,12,15) -62.0049 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 121 maximum allowed number of steps= 132. 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 1.534732 3 6 0 1.373036 0.000000 2.253496 4 6 0 2.194580 -1.246118 1.875192 5 1 0 3.128811 -1.272134 2.434200 6 1 0 1.644894 -2.165990 2.100284 7 1 0 2.446430 -1.259042 0.810985 8 6 0 1.113011 -0.021072 3.770051 9 1 0 2.051887 -0.015782 4.330799 10 1 0 0.531385 0.852826 4.080283 11 1 0 0.555619 -0.913774 4.064639 12 6 0 2.170155 1.266625 1.903154 13 1 0 3.111607 1.303167 2.467309 14 1 0 2.429408 1.308513 0.844069 15 1 0 1.603626 2.168665 2.149013 16 1 0 -0.562747 0.873444 1.887610 17 1 0 -0.566284 -0.872311 1.879533 18 5 0 -1.375237 -0.105079 -0.719622 19 1 0 -2.399839 -0.506277 -0.120982 20 1 0 -1.421650 0.152787 -1.912492 21 1 0 0.608893 0.815023 -0.418885 22 1 0 0.513041 -0.905996 -0.386999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534732 0.000000 3 C 2.638839 1.549790 0.000000 4 C 3.144096 2.546548 1.539759 0.000000 5 H 4.163306 3.495258 2.175713 1.089015 0.000000 6 H 3.436332 2.777955 2.188354 1.094982 1.764224 7 H 2.868432 2.844998 2.195039 1.093678 1.760864 8 C 3.930970 2.497176 1.538830 2.502203 2.722702 9 H 4.792318 3.468210 2.185470 2.750290 2.516997 10 H 4.202189 2.736697 2.184683 3.469035 3.737869 11 H 4.202974 2.746657 2.187097 2.755054 3.067257 12 C 3.152127 2.539615 1.537035 2.513016 2.765199 13 H 4.179468 3.500006 2.183252 2.773155 2.575571 14 H 2.885599 2.844512 2.194223 2.764868 3.110856 15 H 3.448620 2.766237 2.183391 3.476341 3.774470 16 H 2.154683 1.097320 2.155001 3.477865 4.304633 17 H 2.148080 1.095669 2.159105 2.786058 3.757824 18 B 1.555691 2.642808 4.050121 4.558358 5.620949 19 H 2.455643 2.959212 4.486540 5.063671 6.138523 20 H 2.387899 3.731995 5.018871 5.420388 6.452196 21 H 1.100217 2.202642 2.896514 3.467779 4.341233 22 H 1.110769 2.185656 2.921067 2.839149 3.864644 6 7 8 9 10 6 H 0.000000 7 H 1.768419 0.000000 8 C 2.769783 3.473708 0.000000 9 H 3.124778 3.753724 1.093597 0.000000 10 H 3.778035 4.337705 1.094636 1.768944 0.000000 11 H 2.571625 3.778973 1.092879 1.765233 1.766835 12 C 3.478161 2.765529 2.502203 2.748093 2.756209 13 H 3.784310 3.122624 2.728576 2.516987 3.076042 14 H 3.776997 2.567825 3.473049 3.748808 3.779315 15 H 4.335125 3.774892 2.768287 3.119765 2.571174 16 H 3.762588 3.842103 2.674305 3.687303 2.450584 17 H 2.571312 3.219907 2.668089 3.687434 3.004043 18 B 4.617404 4.275457 5.133771 6.104090 5.252797 19 H 4.903931 4.992148 5.264568 6.314809 5.299987 20 H 5.557229 4.936865 6.224631 7.146507 6.341747 21 H 4.038062 3.031644 4.301206 5.033087 4.499995 22 H 3.009195 2.301695 4.292333 5.041641 4.801083 11 12 13 14 15 11 H 0.000000 12 C 3.468845 0.000000 13 H 3.741572 1.098152 0.000000 14 H 4.338400 1.091159 1.760776 0.000000 15 H 3.777482 1.093197 1.767599 1.767669 0.000000 16 H 3.030569 2.761084 3.744541 3.198633 2.537539 17 H 2.456639 3.473284 4.313359 3.847382 3.745486 18 B 5.222198 4.618477 5.680797 4.349563 4.719386 19 H 5.140060 5.303316 6.352116 5.248468 5.323150 20 H 6.385393 5.357318 6.407531 4.874934 5.450861 21 H 4.805577 2.834317 3.851231 2.269992 3.068541 22 H 4.451849 3.565264 4.447473 3.176797 4.132103 16 17 18 19 20 16 H 0.000000 17 H 1.745777 0.000000 18 B 2.900915 2.828190 0.000000 19 H 3.051717 2.738241 1.252653 0.000000 20 H 3.962050 4.020191 1.221306 2.144931 0.000000 21 H 2.587677 3.083968 2.207669 3.299553 2.606247 22 H 3.081813 2.510627 2.077908 2.952188 2.681638 21 22 21 H 0.000000 22 H 1.723980 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 -1.766304 -0.342048 0.012049 2 6 0 -0.577384 0.613986 -0.154896 3 6 0 0.847151 0.022768 -0.003205 4 6 0 1.045893 -0.587259 1.396519 5 1 0 2.068783 -0.940792 1.517615 6 1 0 0.852657 0.151441 2.181356 7 1 0 0.380357 -1.438194 1.567110 8 6 0 1.857197 1.168419 -0.191059 9 1 0 2.885059 0.806241 -0.100050 10 1 0 1.749163 1.628362 -1.178484 11 1 0 1.713526 1.950848 0.558306 12 6 0 1.107353 -1.049994 -1.072762 13 1 0 2.140169 -1.418199 -1.012317 14 1 0 0.451668 -1.914218 -0.955198 15 1 0 0.959610 -0.647158 -2.078235 16 1 0 -0.640461 1.086300 -1.143355 17 1 0 -0.687328 1.430377 0.567537 18 5 0 -3.195205 0.271153 -0.036954 19 1 0 -3.387796 1.498984 0.119507 20 1 0 -4.142956 -0.487976 -0.167641 21 1 0 -1.688083 -1.225462 -0.639056 22 1 0 -1.761788 -0.791546 1.027795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0946192 1.4382896 1.4142920 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 311.8607637532 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= 9.92D-06 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) = -262.589989076 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0057 ********************************************************************** 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 -- -10.18146 -10.16491 -10.15617 -10.15606 -10.15523 Alpha occ. eigenvalues -- -10.15429 -6.75398 -0.82767 -0.74371 -0.68733 Alpha occ. eigenvalues -- -0.68669 -0.63426 -0.53342 -0.48687 -0.46249 Alpha occ. eigenvalues -- -0.45468 -0.43666 -0.42971 -0.40010 -0.38292 Alpha occ. eigenvalues -- -0.37267 -0.36712 -0.35548 -0.34876 -0.33223 Alpha occ. eigenvalues -- -0.32224 -0.31241 -0.30094 Alpha virt. eigenvalues -- -0.05566 -0.00331 0.01515 0.02186 0.02386 Alpha virt. eigenvalues -- 0.03542 0.04011 0.04840 0.05084 0.05354 Alpha virt. eigenvalues -- 0.06023 0.06819 0.07393 0.07995 0.08477 Alpha virt. eigenvalues -- 0.09257 0.10173 0.10481 0.11208 0.11687 Alpha virt. eigenvalues -- 0.12445 0.12651 0.14250 0.14741 0.15870 Alpha virt. eigenvalues -- 0.16351 0.16578 0.17056 0.17782 0.19566 Alpha virt. eigenvalues -- 0.20013 0.20671 0.21465 0.21849 0.22838 Alpha virt. eigenvalues -- 0.23292 0.23858 0.24295 0.24815 0.25181 Alpha virt. eigenvalues -- 0.25431 0.25886 0.26179 0.27550 0.28124 Alpha virt. eigenvalues -- 0.29598 0.30888 0.31174 0.32191 0.36771 Alpha virt. eigenvalues -- 0.37556 0.38491 0.39645 0.41103 0.41728 Alpha virt. eigenvalues -- 0.43610 0.44234 0.44980 0.46415 0.47325 Alpha virt. eigenvalues -- 0.47549 0.50400 0.50962 0.51490 0.52782 Alpha virt. eigenvalues -- 0.53439 0.54796 0.55501 0.56513 0.57418 Alpha virt. eigenvalues -- 0.58609 0.58916 0.59588 0.60999 0.61211 Alpha virt. eigenvalues -- 0.63118 0.64238 0.64501 0.65195 0.65596 Alpha virt. eigenvalues -- 0.66434 0.67212 0.69719 0.72469 0.73516 Alpha virt. eigenvalues -- 0.73944 0.74617 0.75210 0.75846 0.76131 Alpha virt. eigenvalues -- 0.80159 0.80920 0.83009 0.85943 0.87175 Alpha virt. eigenvalues -- 0.88082 0.89871 0.90429 0.92398 0.95121 Alpha virt. eigenvalues -- 0.97168 1.01597 1.03136 1.03415 1.07054 Alpha virt. eigenvalues -- 1.08225 1.10604 1.13046 1.13138 1.15822 Alpha virt. eigenvalues -- 1.17198 1.19898 1.22491 1.23003 1.24492 Alpha virt. eigenvalues -- 1.26177 1.28201 1.31770 1.36363 1.36740 Alpha virt. eigenvalues -- 1.37736 1.38102 1.40082 1.45484 1.48173 Alpha virt. eigenvalues -- 1.49013 1.50402 1.51179 1.54251 1.56437 Alpha virt. eigenvalues -- 1.57428 1.59801 1.68187 1.72172 1.73353 Alpha virt. eigenvalues -- 1.76664 1.79317 1.84213 1.85605 1.87427 Alpha virt. eigenvalues -- 1.88359 1.88667 1.91072 1.91644 1.92950 Alpha virt. eigenvalues -- 1.94493 1.96812 1.99103 2.00789 2.03720 Alpha virt. eigenvalues -- 2.07294 2.09954 2.14021 2.14716 2.19693 Alpha virt. eigenvalues -- 2.20074 2.21074 2.23111 2.24210 2.26101 Alpha virt. eigenvalues -- 2.29016 2.29591 2.30964 2.33052 2.34892 Alpha virt. eigenvalues -- 2.35490 2.36199 2.37278 2.38499 2.40730 Alpha virt. eigenvalues -- 2.41459 2.41866 2.43666 2.45592 2.49147 Alpha virt. eigenvalues -- 2.49602 2.50256 2.52282 2.60656 2.63864 Alpha virt. eigenvalues -- 2.65223 2.67463 2.71109 2.74051 2.75113 Alpha virt. eigenvalues -- 2.75314 2.76800 2.78419 2.80772 2.89494 Alpha virt. eigenvalues -- 2.91942 2.92488 2.96989 2.98384 2.99381 Alpha virt. eigenvalues -- 3.05141 3.11412 3.16658 3.17681 3.22680 Alpha virt. eigenvalues -- 3.23830 3.25299 3.27924 3.28924 3.32280 Alpha virt. eigenvalues -- 3.32814 3.34066 3.36993 3.38741 3.48997 Alpha virt. eigenvalues -- 3.52914 3.56191 3.57197 3.58524 3.61209 Alpha virt. eigenvalues -- 3.61998 3.62764 3.65776 3.67608 3.68876 Alpha virt. eigenvalues -- 3.71091 3.73091 3.74274 3.75057 3.77271 Alpha virt. eigenvalues -- 3.83546 3.93262 3.93835 3.96359 3.98990 Alpha virt. eigenvalues -- 4.04393 4.13140 4.19503 4.22743 4.23415 Alpha virt. eigenvalues -- 4.24491 4.27116 4.30231 4.35028 4.36576 Alpha virt. eigenvalues -- 4.42988 4.50963 4.51436 4.57144 14.62773 Alpha virt. eigenvalues -- 23.75313 23.93915 23.96178 24.04733 24.06299 Alpha virt. eigenvalues -- 24.09720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.706923 -0.118171 0.204685 -0.035999 0.000877 -0.007361 2 C -0.118171 5.679994 -0.150265 -0.007769 0.029598 -0.012471 3 C 0.204685 -0.150265 5.028233 0.229090 -0.019776 0.004867 4 C -0.035999 -0.007769 0.229090 5.313489 0.408771 0.388527 5 H 0.000877 0.029598 -0.019776 0.408771 0.559254 -0.030192 6 H -0.007361 -0.012471 0.004867 0.388527 -0.030192 0.562915 7 H 0.008904 -0.026197 -0.026609 0.409467 -0.029952 -0.032406 8 C -0.106596 0.116173 0.046629 -0.067855 -0.018547 -0.012705 9 H -0.000962 0.032338 -0.038542 -0.016079 0.002320 -0.000089 10 H -0.000303 -0.023411 -0.000751 0.030825 0.000016 -0.000094 11 H 0.000267 -0.022611 -0.001145 -0.027996 -0.000132 0.001515 12 C 0.014498 -0.060604 0.280668 -0.137869 -0.020438 0.019642 13 H -0.000223 0.032520 -0.026806 -0.019947 0.002058 0.000010 14 H 0.006909 -0.026556 -0.020246 -0.013885 -0.000025 -0.000005 15 H -0.005394 -0.015986 0.007943 0.021712 -0.000000 -0.000429 16 H -0.068589 0.435094 -0.032726 0.012528 -0.000327 0.000032 17 H -0.063345 0.428375 -0.029498 -0.010479 -0.000174 0.001262 18 B 0.269702 -0.000968 -0.008445 0.004296 -0.000274 -0.000086 19 H -0.091802 0.023630 -0.011569 0.001980 0.000001 -0.000001 20 H -0.093764 0.029979 -0.000997 -0.000284 -0.000001 0.000003 21 H 0.373910 -0.032416 0.000891 -0.003289 -0.000112 0.000155 22 H 0.374097 -0.049042 0.004205 -0.004785 -0.000161 0.000142 7 8 9 10 11 12 1 C 0.008904 -0.106596 -0.000962 -0.000303 0.000267 0.014498 2 C -0.026197 0.116173 0.032338 -0.023411 -0.022611 -0.060604 3 C -0.026609 0.046629 -0.038542 -0.000751 -0.001145 0.280668 4 C 0.409467 -0.067855 -0.016079 0.030825 -0.027996 -0.137869 5 H -0.029952 -0.018547 0.002320 0.000016 -0.000132 -0.020438 6 H -0.032406 -0.012705 -0.000089 -0.000094 0.001515 0.019642 7 H 0.574853 0.021212 0.000063 -0.000455 0.000025 -0.012031 8 C 0.021212 5.444806 0.412664 0.396001 0.396054 -0.088631 9 H 0.000063 0.412664 0.564873 -0.030318 -0.030746 -0.014633 10 H -0.000455 0.396001 -0.030318 0.564969 -0.029732 -0.028114 11 H 0.000025 0.396054 -0.030746 -0.029732 0.564204 0.030339 12 C -0.012031 -0.088631 -0.014633 -0.028114 0.030339 5.312864 13 H 0.000014 -0.019257 0.002489 -0.000089 0.000038 0.411968 14 H 0.002069 0.023157 0.000069 -0.000007 -0.000454 0.405074 15 H 0.000036 -0.014010 -0.000101 0.001449 -0.000101 0.385854 16 H -0.000226 -0.002935 -0.000119 0.003294 -0.000246 -0.012907 17 H -0.000421 -0.008262 -0.000043 -0.000279 0.003275 0.012234 18 B 0.000548 0.001639 -0.000205 0.000182 0.000280 -0.002589 19 H -0.000003 -0.000171 0.000001 0.000003 0.000010 -0.001805 20 H 0.000015 0.000146 -0.000000 0.000000 0.000000 0.000074 21 H -0.000549 -0.000224 -0.000010 0.000051 0.000021 -0.008875 22 H -0.001095 0.000457 -0.000025 0.000018 0.000037 -0.007069 13 14 15 16 17 18 1 C -0.000223 0.006909 -0.005394 -0.068589 -0.063345 0.269702 2 C 0.032520 -0.026556 -0.015986 0.435094 0.428375 -0.000968 3 C -0.026806 -0.020246 0.007943 -0.032726 -0.029498 -0.008445 4 C -0.019947 -0.013885 0.021712 0.012528 -0.010479 0.004296 5 H 0.002058 -0.000025 -0.000000 -0.000327 -0.000174 -0.000274 6 H 0.000010 -0.000005 -0.000429 0.000032 0.001262 -0.000086 7 H 0.000014 0.002069 0.000036 -0.000226 -0.000421 0.000548 8 C -0.019257 0.023157 -0.014010 -0.002935 -0.008262 0.001639 9 H 0.002489 0.000069 -0.000101 -0.000119 -0.000043 -0.000205 10 H -0.000089 -0.000007 0.001449 0.003294 -0.000279 0.000182 11 H 0.000038 -0.000454 -0.000101 -0.000246 0.003275 0.000280 12 C 0.411968 0.405074 0.385854 -0.012907 0.012234 -0.002589 13 H 0.562608 -0.030713 -0.030436 -0.000155 -0.000318 -0.000277 14 H -0.030713 0.573241 -0.031612 -0.000356 -0.000201 0.000936 15 H -0.030436 -0.031612 0.563084 0.001322 0.000079 -0.000216 16 H -0.000155 -0.000356 0.001322 0.598308 -0.035647 -0.003284 17 H -0.000318 -0.000201 0.000079 -0.035647 0.592648 0.001334 18 B -0.000277 0.000936 -0.000216 -0.003284 0.001334 3.778465 19 H 0.000001 -0.000000 0.000002 0.000667 0.001800 0.456038 20 H -0.000002 0.000016 0.000003 0.000071 -0.000031 0.454021 21 H -0.000078 -0.000499 0.000063 -0.003967 0.008024 -0.013622 22 H -0.000095 -0.000221 0.000119 0.008180 -0.006332 -0.009887 19 20 21 22 1 C -0.091802 -0.093764 0.373910 0.374097 2 C 0.023630 0.029979 -0.032416 -0.049042 3 C -0.011569 -0.000997 0.000891 0.004205 4 C 0.001980 -0.000284 -0.003289 -0.004785 5 H 0.000001 -0.000001 -0.000112 -0.000161 6 H -0.000001 0.000003 0.000155 0.000142 7 H -0.000003 0.000015 -0.000549 -0.001095 8 C -0.000171 0.000146 -0.000224 0.000457 9 H 0.000001 -0.000000 -0.000010 -0.000025 10 H 0.000003 0.000000 0.000051 0.000018 11 H 0.000010 0.000000 0.000021 0.000037 12 C -0.001805 0.000074 -0.008875 -0.007069 13 H 0.000001 -0.000002 -0.000078 -0.000095 14 H -0.000000 0.000016 -0.000499 -0.000221 15 H 0.000002 0.000003 0.000063 0.000119 16 H 0.000667 0.000071 -0.003967 0.008180 17 H 0.001800 -0.000031 0.008024 -0.006332 18 B 0.456038 0.454021 -0.013622 -0.009887 19 H 0.660749 -0.020153 0.004118 0.004215 20 H -0.020153 0.659216 -0.003804 0.000663 21 H 0.004118 -0.003804 0.578805 -0.025264 22 H 0.004215 0.000663 -0.025264 0.569076 Mulliken charges: 1 1 C -0.368264 2 C -0.261234 3 C 0.560163 4 C -0.474449 5 H 0.117216 6 H 0.116767 7 H 0.112737 8 C -0.519748 9 H 0.117053 10 H 0.116744 11 H 0.117097 12 C -0.477651 13 H 0.116688 14 H 0.113309 15 H 0.116617 16 H 0.101986 17 H 0.105999 18 B 0.072413 19 H -0.027710 20 H -0.025170 21 H 0.126669 22 H 0.142766 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.098829 2 C -0.053249 3 C 0.560163 4 C -0.127728 8 C -0.168853 12 C -0.131037 18 B 0.019532 Electronic spatial extent (au): = 1024.5486 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6481 Y= -0.3325 Z= 0.0668 Tot= 0.7314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9930 YY= -50.3174 ZZ= -48.1258 XY= 0.8242 XZ= -0.1263 YZ= -0.2297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1809 YY= 0.4947 ZZ= 2.6863 XY= 0.8242 XZ= -0.1263 YZ= -0.2297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.8130 YYY= -3.7689 ZZZ= -1.1701 XYY= 7.1941 XXY= -5.1013 XXZ= 1.1239 XZZ= 0.8248 YZZ= 1.5151 YYZ= 0.7084 XYZ= 0.8751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1161.7330 YYYY= -291.4466 ZZZZ= -257.1045 XXXY= 7.0573 XXXZ= -0.7392 YYYX= 11.1050 YYYZ= 1.1061 ZZZX= -1.7183 ZZZY= -1.1608 XXYY= -236.7640 XXZZ= -209.8608 YYZZ= -90.2696 XXYZ= -3.2708 YYXZ= 1.2198 ZZXY= 3.5817 N-N= 3.118607637532D+02 E-N=-1.230197200661D+03 KE= 2.611136901627D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192750 -0.000050981 -0.001069286 2 6 0.000128923 -0.000333973 0.000697497 3 6 0.000266610 -0.001068809 -0.000072503 4 6 -0.003325626 0.000220221 -0.002145619 5 1 0.002390432 -0.000196137 0.001149586 6 1 0.000250047 0.000576610 0.000048821 7 1 0.000152471 0.000032901 0.000749417 8 6 -0.000136723 0.001063685 0.000062418 9 1 -0.000068181 0.000246665 -0.000068884 10 1 0.000430269 -0.000461884 0.000119466 11 1 -0.000359353 -0.000399520 -0.000144462 12 6 0.003230434 0.000324149 0.002191098 13 1 -0.002476338 -0.000282497 -0.001187971 14 1 -0.000192704 0.000014061 -0.000742036 15 1 -0.000206527 0.000414930 -0.000059859 16 1 0.000526938 -0.000377377 -0.000469830 17 1 -0.000088171 -0.000025134 0.000115685 18 5 -0.012151680 -0.003426056 -0.000435587 19 1 0.018108696 0.007604328 -0.012004129 20 1 -0.002798700 -0.003292831 0.011379305 21 1 -0.002804773 -0.001091911 0.001087943 22 1 -0.001068795 0.000509560 0.000798928 ------------------------------------------------------------------- Cartesian Forces: Max 0.018108696 RMS 0.003699005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022983824 RMS 0.002576144 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00240 0.00252 0.00276 0.00307 Eigenvalues --- 0.00559 0.00569 0.02992 0.03270 0.04403 Eigenvalues --- 0.04650 0.04913 0.04948 0.05139 0.05325 Eigenvalues --- 0.05340 0.05413 0.05434 0.05469 0.05479 Eigenvalues --- 0.09145 0.10363 0.12779 0.13521 0.14246 Eigenvalues --- 0.14527 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21189 0.21860 0.21978 Eigenvalues --- 0.23173 0.27173 0.27669 0.28540 0.28623 Eigenvalues --- 0.28783 0.28991 0.32519 0.33658 0.33887 Eigenvalues --- 0.33980 0.34166 0.34243 0.34282 0.34391 Eigenvalues --- 0.34400 0.34446 0.34482 0.34679 0.34927 RFO step: Lambda=-3.40018683D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01410144 RMS(Int)= 0.00010368 Iteration 2 RMS(Cart)= 0.00014438 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90022 0.00024 0.00000 0.00083 0.00083 2.90105 R2 2.93983 -0.00236 0.00000 -0.00858 -0.00858 2.93125 R3 2.07911 -0.00278 0.00000 -0.00816 -0.00816 2.07094 R4 2.09905 -0.00119 0.00000 -0.00361 -0.00361 2.09544 R5 2.92868 -0.00009 0.00000 -0.00031 -0.00031 2.92837 R6 2.07363 -0.00072 0.00000 -0.00210 -0.00210 2.07153 R7 2.07051 0.00010 0.00000 0.00029 0.00029 2.07081 R8 2.90972 -0.00075 0.00000 -0.00259 -0.00259 2.90713 R9 2.90797 -0.00001 0.00000 -0.00005 -0.00005 2.90792 R10 2.90458 0.00053 0.00000 0.00181 0.00181 2.90638 R11 2.05794 0.00265 0.00000 0.00750 0.00750 2.06544 R12 2.06922 -0.00060 0.00000 -0.00173 -0.00173 2.06748 R13 2.06675 -0.00070 0.00000 -0.00200 -0.00200 2.06475 R14 2.06660 -0.00009 0.00000 -0.00027 -0.00027 2.06633 R15 2.06856 -0.00056 0.00000 -0.00162 -0.00162 2.06694 R16 2.06524 0.00047 0.00000 0.00135 0.00135 2.06659 R17 2.07521 -0.00274 0.00000 -0.00801 -0.00801 2.06719 R18 2.06199 0.00068 0.00000 0.00193 0.00193 2.06392 R19 2.06584 0.00044 0.00000 0.00125 0.00125 2.06709 R20 2.36717 -0.02298 0.00000 -0.10676 -0.10676 2.26041 R21 2.30793 -0.01170 0.00000 -0.04977 -0.04977 2.25816 A1 2.05169 0.00159 0.00000 0.00524 0.00524 2.05693 A2 1.96138 -0.00022 0.00000 -0.00109 -0.00110 1.96029 A3 1.92667 -0.00060 0.00000 -0.00179 -0.00179 1.92487 A4 1.94245 -0.00125 0.00000 -0.01008 -0.01008 1.93237 A5 1.76404 -0.00044 0.00000 -0.00160 -0.00160 1.76244 A6 1.78846 0.00082 0.00000 0.01045 0.01045 1.79891 A7 2.05305 -0.00001 0.00000 -0.00028 -0.00028 2.05277 A8 1.89820 -0.00019 0.00000 -0.00248 -0.00248 1.89572 A9 1.89093 0.00013 0.00000 0.00165 0.00165 1.89258 A10 1.88095 0.00010 0.00000 -0.00011 -0.00011 1.88084 A11 1.88803 -0.00008 0.00000 0.00022 0.00022 1.88825 A12 1.84155 0.00006 0.00000 0.00119 0.00119 1.84274 A13 1.93773 -0.00041 0.00000 -0.00351 -0.00351 1.93422 A14 1.88322 -0.00006 0.00000 -0.00071 -0.00071 1.88251 A15 1.93237 0.00042 0.00000 0.00327 0.00327 1.93564 A16 1.89780 0.00034 0.00000 0.00194 0.00194 1.89974 A17 1.91156 -0.00001 0.00000 0.00020 0.00020 1.91176 A18 1.90028 -0.00028 0.00000 -0.00119 -0.00119 1.89909 A19 1.92937 0.00029 0.00000 0.00137 0.00137 1.93074 A20 1.94069 -0.00025 0.00000 -0.00119 -0.00119 1.93951 A21 1.95142 0.00019 0.00000 0.00124 0.00124 1.95266 A22 1.88080 -0.00005 0.00000 -0.00050 -0.00050 1.88031 A23 1.87722 -0.00032 0.00000 -0.00256 -0.00256 1.87466 A24 1.88147 0.00012 0.00000 0.00153 0.00153 1.88300 A25 1.93928 -0.00005 0.00000 -0.00034 -0.00034 1.93894 A26 1.93709 0.00043 0.00000 0.00248 0.00248 1.93957 A27 1.94230 -0.00040 0.00000 -0.00227 -0.00227 1.94003 A28 1.88282 -0.00025 0.00000 -0.00188 -0.00188 1.88094 A29 1.87927 0.00027 0.00000 0.00191 0.00191 1.88118 A30 1.88045 -0.00000 0.00000 0.00010 0.00010 1.88055 A31 1.93364 -0.00035 0.00000 -0.00169 -0.00169 1.93194 A32 1.95637 -0.00023 0.00000 -0.00155 -0.00155 1.95481 A33 1.93901 0.00021 0.00000 0.00097 0.00097 1.93998 A34 1.86885 0.00038 0.00000 0.00292 0.00291 1.87177 A35 1.87684 0.00010 0.00000 0.00084 0.00084 1.87768 A36 1.88572 -0.00008 0.00000 -0.00132 -0.00132 1.88439 A37 2.12191 -0.00059 0.00000 -0.00349 -0.00350 2.11841 A38 2.06138 0.00416 0.00000 0.02556 0.02555 2.08693 A39 2.09822 -0.00356 0.00000 -0.02166 -0.02167 2.07655 D1 3.06533 0.00011 0.00000 -0.00725 -0.00725 3.05808 D2 -1.07471 0.00007 0.00000 -0.00969 -0.00969 -1.08440 D3 0.91874 0.00011 0.00000 -0.00872 -0.00872 0.91002 D4 -0.92916 -0.00041 0.00000 -0.01836 -0.01836 -0.94752 D5 1.21398 -0.00045 0.00000 -0.02080 -0.02080 1.19318 D6 -3.07575 -0.00041 0.00000 -0.01983 -0.01983 -3.09558 D7 1.05554 0.00010 0.00000 -0.00725 -0.00725 1.04830 D8 -3.08450 0.00006 0.00000 -0.00969 -0.00968 -3.09418 D9 -1.09105 0.00010 0.00000 -0.00871 -0.00871 -1.09976 D10 -0.30648 0.00019 0.00000 0.01260 0.01260 -0.29387 D11 2.89721 0.00012 0.00000 0.00580 0.00580 2.90301 D12 -2.60378 0.00025 0.00000 0.01961 0.01960 -2.58418 D13 0.59991 0.00019 0.00000 0.01280 0.01280 0.61270 D14 1.79084 -0.00004 0.00000 0.01199 0.01199 1.80284 D15 -1.28865 -0.00010 0.00000 0.00518 0.00518 -1.28347 D16 -1.04917 -0.00004 0.00000 -0.00064 -0.00064 -1.04981 D17 -3.12720 -0.00018 0.00000 -0.00052 -0.00053 -3.12773 D18 1.07805 -0.00005 0.00000 -0.00054 -0.00055 1.07751 D19 3.08212 0.00015 0.00000 0.00298 0.00298 3.08511 D20 1.00409 0.00000 0.00000 0.00310 0.00310 1.00719 D21 -1.07384 0.00014 0.00000 0.00308 0.00308 -1.07076 D22 1.09889 0.00007 0.00000 0.00155 0.00155 1.10045 D23 -0.97914 -0.00008 0.00000 0.00167 0.00167 -0.97747 D24 -3.05707 0.00006 0.00000 0.00165 0.00165 -3.05543 D25 -3.07614 0.00010 0.00000 0.00144 0.00144 -3.07470 D26 -0.98782 0.00007 0.00000 0.00094 0.00094 -0.98688 D27 1.11619 0.00019 0.00000 0.00292 0.00292 1.11911 D28 -1.00689 -0.00000 0.00000 -0.00031 -0.00031 -1.00720 D29 1.08144 -0.00003 0.00000 -0.00081 -0.00081 1.08063 D30 -3.09774 0.00008 0.00000 0.00117 0.00117 -3.09657 D31 1.06773 -0.00015 0.00000 -0.00048 -0.00048 1.06724 D32 -3.12713 -0.00017 0.00000 -0.00098 -0.00098 -3.12811 D33 -1.02313 -0.00006 0.00000 0.00100 0.00100 -1.02213 D34 -3.13554 -0.00019 0.00000 -0.00283 -0.00283 -3.13838 D35 -1.04048 -0.00024 0.00000 -0.00378 -0.00378 -1.04427 D36 1.05359 -0.00023 0.00000 -0.00351 -0.00351 1.05008 D37 1.04438 0.00014 0.00000 0.00068 0.00069 1.04507 D38 3.13944 0.00009 0.00000 -0.00026 -0.00026 3.13918 D39 -1.04967 0.00010 0.00000 0.00001 0.00001 -1.04966 D40 -1.03730 0.00012 0.00000 0.00000 0.00000 -1.03730 D41 1.05775 0.00006 0.00000 -0.00094 -0.00094 1.05681 D42 -3.13135 0.00008 0.00000 -0.00067 -0.00067 -3.13202 D43 3.07047 0.00007 0.00000 0.00207 0.00207 3.07254 D44 -1.12627 0.00016 0.00000 0.00358 0.00358 -1.12269 D45 0.98541 0.00004 0.00000 0.00149 0.00149 0.98690 D46 -1.07021 -0.00017 0.00000 -0.00004 -0.00004 -1.07025 D47 1.01623 -0.00008 0.00000 0.00147 0.00147 1.01770 D48 3.12791 -0.00020 0.00000 -0.00062 -0.00062 3.12729 D49 1.00287 0.00007 0.00000 0.00173 0.00173 1.00460 D50 3.08931 0.00016 0.00000 0.00324 0.00324 3.09255 D51 -1.08219 0.00004 0.00000 0.00115 0.00115 -1.08104 Item Value Threshold Converged? Maximum Force 0.022984 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.096746 0.001800 NO RMS Displacement 0.014086 0.001200 NO Predicted change in Energy=-1.731196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002948 0.001112 0.001487 2 6 0 -0.001509 0.000493 1.536656 3 6 0 1.372258 0.000857 2.253667 4 6 0 2.188806 -1.245737 1.871715 5 1 0 3.127739 -1.276951 2.430325 6 1 0 1.636557 -2.163012 2.096674 7 1 0 2.440384 -1.257662 0.808522 8 6 0 1.113025 -0.020186 3.770331 9 1 0 2.052289 -0.017539 4.330172 10 1 0 0.535157 0.854002 4.083719 11 1 0 0.552504 -0.912570 4.062585 12 6 0 2.172938 1.266848 1.904956 13 1 0 3.111197 1.297703 2.466526 14 1 0 2.428994 1.309792 0.844085 15 1 0 1.609502 2.171039 2.152959 16 1 0 -0.562114 0.874744 1.887480 17 1 0 -0.568103 -0.871043 1.883398 18 5 0 -1.370237 -0.113646 -0.721990 19 1 0 -2.348643 -0.493154 -0.147975 20 1 0 -1.441362 0.127415 -1.890226 21 1 0 0.588030 0.824754 -0.414863 22 1 0 0.516164 -0.899785 -0.383832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535169 0.000000 3 C 2.638845 1.549626 0.000000 4 C 3.139454 2.542210 1.538386 0.000000 5 H 4.163400 3.496098 2.178467 1.092985 0.000000 6 H 3.429463 2.770854 2.185596 1.094065 1.766367 7 H 2.864558 2.841826 2.193903 1.092618 1.761554 8 C 3.930653 2.496381 1.538803 2.502803 2.726564 9 H 4.791853 3.467296 2.185098 2.751566 2.520344 10 H 4.204949 2.739347 2.185792 3.469354 3.741144 11 H 4.199506 2.742431 2.185985 2.754704 3.070649 12 C 3.155909 2.543132 1.537993 2.512855 2.767413 13 H 4.177973 3.498050 2.179685 2.770143 2.574962 14 H 2.887379 2.846272 2.194749 2.764858 3.113783 15 H 3.455055 2.772446 2.185433 3.476931 3.777647 16 H 2.152410 1.096208 2.153966 3.473362 4.305751 17 H 2.149801 1.095825 2.159238 2.782279 3.758076 18 B 1.551150 2.643468 4.048323 4.547056 5.614459 19 H 2.401859 2.930991 4.456124 5.023343 6.103502 20 H 2.379825 3.719248 5.010421 5.405170 6.443298 21 H 1.095896 2.198952 2.900840 3.475321 4.354582 22 H 1.108858 2.183291 2.915554 2.829294 3.857727 6 7 8 9 10 6 H 0.000000 7 H 1.767805 0.000000 8 C 2.768920 3.473550 0.000000 9 H 3.124804 3.753737 1.093456 0.000000 10 H 3.776745 4.337734 1.093777 1.766922 0.000000 11 H 2.569743 3.777844 1.093593 1.766929 1.766783 12 C 3.476838 2.765294 2.501898 2.746976 2.756770 13 H 3.779934 3.119112 2.725699 2.514821 3.073788 14 H 3.775884 2.567726 3.473260 3.749202 3.780159 15 H 4.334501 3.775430 2.768365 3.118684 2.572283 16 H 3.755779 3.837487 2.674344 3.687549 2.455178 17 H 2.564214 3.218047 2.666582 3.685325 3.005724 18 B 4.602779 4.262871 5.133835 6.103053 5.259440 19 H 4.869158 4.943091 5.249759 6.296683 5.295127 20 H 5.533083 4.926422 6.211971 7.135822 6.334238 21 H 4.041531 3.043739 4.301790 5.036752 4.498988 22 H 3.000655 2.291813 4.288007 5.035859 4.799494 11 12 13 14 15 11 H 0.000000 12 C 3.468578 0.000000 13 H 3.738933 1.093911 0.000000 14 H 4.338070 1.092180 1.760074 0.000000 15 H 3.777904 1.093859 1.765256 1.768182 0.000000 16 H 3.027861 2.763071 3.742647 3.197604 2.542986 17 H 2.450783 3.476255 4.310539 3.849520 3.750852 18 B 5.217984 4.621763 5.678185 4.348899 4.729055 19 H 5.130436 5.268475 6.312895 5.201982 5.297087 20 H 6.363413 5.363290 6.409107 4.884068 5.461823 21 H 4.802822 2.844107 3.859075 2.282403 3.074020 22 H 4.446583 3.560583 4.437082 3.170005 4.130455 16 17 18 19 20 16 H 0.000000 17 H 1.745802 0.000000 18 B 2.905049 2.829331 0.000000 19 H 3.034124 2.727564 1.196160 0.000000 20 H 3.950017 3.999967 1.194967 2.060025 0.000000 21 H 2.574124 3.081295 2.193110 3.229885 2.604113 22 H 3.077417 2.513323 2.071442 2.903119 2.675121 21 22 21 H 0.000000 22 H 1.726315 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 -1.767058 -0.337998 0.008155 2 6 0 -0.575773 0.615442 -0.160770 3 6 0 0.847060 0.022243 -0.002651 4 6 0 1.036250 -0.578415 1.400933 5 1 0 2.061121 -0.934815 1.532215 6 1 0 0.840233 0.166186 2.178188 7 1 0 0.370294 -1.427213 1.573731 8 6 0 1.859023 1.165475 -0.194660 9 1 0 2.885869 0.802682 -0.096596 10 1 0 1.758348 1.618979 -1.184885 11 1 0 1.710565 1.953090 0.549361 12 6 0 1.112235 -1.058301 -1.064503 13 1 0 2.140463 -1.425012 -0.994412 14 1 0 0.452221 -1.920234 -0.944887 15 1 0 0.970685 -0.662480 -2.074363 16 1 0 -0.636525 1.079152 -1.152210 17 1 0 -0.685312 1.437273 0.555770 18 5 0 -3.193559 0.269617 -0.036172 19 1 0 -3.374928 1.443796 0.102418 20 1 0 -4.138528 -0.452054 -0.155205 21 1 0 -1.697256 -1.211774 -0.649594 22 1 0 -1.759875 -0.786339 1.022306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1044566 1.4394984 1.4163234 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 312.1919482187 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= 9.91D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262228/Gau-4069.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.002895 0.000958 0.000370 Ang= 0.35 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) = -262.591815254 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000492697 -0.000356444 -0.000165728 2 6 -0.000144668 -0.000031146 -0.000076025 3 6 0.000041983 -0.000362453 -0.000089413 4 6 -0.000500342 0.000181459 -0.000177425 5 1 0.000242397 -0.000122952 0.000040551 6 1 0.000084311 0.000015031 0.000088749 7 1 0.000125948 0.000045448 0.000120042 8 6 -0.000007921 0.000076750 0.000021643 9 1 0.000009297 0.000017373 0.000018000 10 1 0.000034868 -0.000031285 -0.000012062 11 1 -0.000024003 -0.000028984 -0.000004969 12 6 0.000530871 0.000177188 0.000187474 13 1 -0.000230328 -0.000118401 -0.000027314 14 1 -0.000177956 0.000010406 -0.000105654 15 1 -0.000090099 0.000016796 -0.000076043 16 1 0.000041621 0.000077226 -0.000028592 17 1 -0.000000990 0.000017726 0.000072658 18 5 0.000180300 0.000323138 0.000284653 19 1 0.000094614 0.000171224 -0.000823856 20 1 -0.000715713 -0.000437018 0.000371796 21 1 -0.000062694 0.000183606 0.000227111 22 1 0.000075807 0.000175312 0.000154403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823856 RMS 0.000227908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098051 RMS 0.000167474 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-03 DEPred=-1.73D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0577D-01 Trust test= 1.05D+00 RLast= 1.35D-01 DXMaxT set to 4.06D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.00252 0.00276 0.00306 Eigenvalues --- 0.00558 0.00567 0.02995 0.03276 0.04404 Eigenvalues --- 0.04652 0.04920 0.04940 0.05131 0.05331 Eigenvalues --- 0.05335 0.05421 0.05426 0.05466 0.05484 Eigenvalues --- 0.09139 0.10391 0.12771 0.13530 0.14247 Eigenvalues --- 0.14528 0.15515 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.21334 0.21932 0.22005 Eigenvalues --- 0.23112 0.27283 0.27669 0.28537 0.28623 Eigenvalues --- 0.28781 0.28992 0.32510 0.33671 0.33863 Eigenvalues --- 0.33983 0.34166 0.34242 0.34281 0.34388 Eigenvalues --- 0.34400 0.34445 0.34481 0.34677 0.34902 RFO step: Lambda=-3.01317972D-05 EMin= 2.30035545D-03 Quartic linear search produced a step of 0.03486. Iteration 1 RMS(Cart)= 0.01071918 RMS(Int)= 0.00008654 Iteration 2 RMS(Cart)= 0.00012114 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90105 -0.00005 0.00003 -0.00020 -0.00017 2.90088 R2 2.93125 0.00046 -0.00030 0.00202 0.00172 2.93297 R3 2.07094 0.00002 -0.00028 0.00030 0.00001 2.07096 R4 2.09544 -0.00016 -0.00013 -0.00040 -0.00053 2.09491 R5 2.92837 0.00003 -0.00001 0.00011 0.00010 2.92847 R6 2.07153 0.00003 -0.00007 0.00016 0.00009 2.07162 R7 2.07081 0.00001 0.00001 0.00002 0.00003 2.07084 R8 2.90713 -0.00014 -0.00009 -0.00043 -0.00052 2.90661 R9 2.90792 0.00002 -0.00000 0.00007 0.00007 2.90799 R10 2.90638 0.00009 0.00006 0.00028 0.00034 2.90673 R11 2.06544 0.00023 0.00026 0.00047 0.00073 2.06617 R12 2.06748 -0.00004 -0.00006 -0.00006 -0.00012 2.06737 R13 2.06475 -0.00009 -0.00007 -0.00021 -0.00028 2.06447 R14 2.06633 0.00002 -0.00001 0.00006 0.00005 2.06638 R15 2.06694 -0.00005 -0.00006 -0.00009 -0.00015 2.06679 R16 2.06659 0.00003 0.00005 0.00006 0.00011 2.06670 R17 2.06719 -0.00021 -0.00028 -0.00042 -0.00070 2.06650 R18 2.06392 0.00006 0.00007 0.00013 0.00020 2.06412 R19 2.06709 0.00004 0.00004 0.00009 0.00013 2.06723 R20 2.26041 -0.00053 -0.00372 0.00078 -0.00294 2.25748 R21 2.25816 -0.00041 -0.00174 -0.00028 -0.00202 2.25614 A1 2.05693 -0.00012 0.00018 -0.00086 -0.00068 2.05625 A2 1.96029 -0.00014 -0.00004 -0.00179 -0.00182 1.95846 A3 1.92487 -0.00006 -0.00006 -0.00031 -0.00038 1.92450 A4 1.93237 0.00016 -0.00035 0.00111 0.00076 1.93313 A5 1.76244 0.00014 -0.00006 0.00182 0.00177 1.76421 A6 1.79891 0.00006 0.00036 0.00058 0.00094 1.79985 A7 2.05277 -0.00012 -0.00001 -0.00064 -0.00065 2.05212 A8 1.89572 -0.00003 -0.00009 -0.00035 -0.00044 1.89528 A9 1.89258 0.00013 0.00006 0.00101 0.00107 1.89365 A10 1.88084 0.00008 -0.00000 0.00033 0.00033 1.88117 A11 1.88825 -0.00005 0.00001 -0.00057 -0.00056 1.88769 A12 1.84274 -0.00000 0.00004 0.00031 0.00035 1.84309 A13 1.93422 0.00001 -0.00012 0.00032 0.00020 1.93442 A14 1.88251 0.00001 -0.00002 0.00013 0.00010 1.88261 A15 1.93564 -0.00002 0.00011 -0.00035 -0.00024 1.93540 A16 1.89974 -0.00000 0.00007 0.00002 0.00009 1.89983 A17 1.91176 0.00000 0.00001 -0.00003 -0.00002 1.91174 A18 1.89909 -0.00000 -0.00004 -0.00009 -0.00013 1.89896 A19 1.93074 0.00016 0.00005 0.00068 0.00073 1.93147 A20 1.93951 0.00001 -0.00004 0.00034 0.00030 1.93981 A21 1.95266 0.00002 0.00004 0.00024 0.00028 1.95294 A22 1.88031 -0.00012 -0.00002 -0.00096 -0.00098 1.87932 A23 1.87466 -0.00014 -0.00009 -0.00123 -0.00132 1.87334 A24 1.88300 0.00004 0.00005 0.00084 0.00090 1.88389 A25 1.93894 0.00002 -0.00001 0.00014 0.00013 1.93907 A26 1.93957 -0.00001 0.00009 -0.00016 -0.00007 1.93949 A27 1.94003 -0.00002 -0.00008 -0.00000 -0.00008 1.93995 A28 1.88094 -0.00001 -0.00007 -0.00009 -0.00015 1.88078 A29 1.88118 0.00001 0.00007 0.00008 0.00014 1.88132 A30 1.88055 0.00001 0.00000 0.00003 0.00004 1.88059 A31 1.93194 -0.00014 -0.00006 -0.00047 -0.00053 1.93141 A32 1.95481 -0.00010 -0.00005 -0.00075 -0.00080 1.95401 A33 1.93998 -0.00002 0.00003 -0.00039 -0.00036 1.93962 A34 1.87177 0.00018 0.00010 0.00153 0.00164 1.87340 A35 1.87768 0.00011 0.00003 0.00098 0.00101 1.87869 A36 1.88439 -0.00001 -0.00005 -0.00078 -0.00083 1.88357 A37 2.11841 0.00039 -0.00012 0.00224 0.00202 2.12043 A38 2.08693 0.00070 0.00089 0.00328 0.00407 2.09099 A39 2.07655 -0.00110 -0.00076 -0.00681 -0.00766 2.06888 D1 3.05808 -0.00005 -0.00025 -0.01385 -0.01410 3.04398 D2 -1.08440 -0.00004 -0.00034 -0.01416 -0.01450 -1.09890 D3 0.91002 0.00000 -0.00030 -0.01346 -0.01376 0.89626 D4 -0.94752 -0.00007 -0.00064 -0.01489 -0.01553 -0.96306 D5 1.19318 -0.00006 -0.00073 -0.01521 -0.01593 1.17725 D6 -3.09558 -0.00002 -0.00069 -0.01450 -0.01520 -3.11078 D7 1.04830 -0.00011 -0.00025 -0.01543 -0.01568 1.03262 D8 -3.09418 -0.00011 -0.00034 -0.01575 -0.01608 -3.11026 D9 -1.09976 -0.00006 -0.00030 -0.01504 -0.01534 -1.11511 D10 -0.29387 -0.00007 0.00044 -0.00859 -0.00815 -0.30202 D11 2.90301 0.00008 0.00020 0.01906 0.01926 2.92227 D12 -2.58418 0.00009 0.00068 -0.00626 -0.00557 -2.58975 D13 0.61270 0.00023 0.00045 0.02140 0.02184 0.63455 D14 1.80284 -0.00010 0.00042 -0.00812 -0.00770 1.79513 D15 -1.28347 0.00004 0.00018 0.01953 0.01971 -1.26376 D16 -1.04981 -0.00005 -0.00002 -0.00837 -0.00840 -1.05820 D17 -3.12773 -0.00005 -0.00002 -0.00866 -0.00868 -3.13641 D18 1.07751 -0.00005 -0.00002 -0.00843 -0.00845 1.06905 D19 3.08511 0.00001 0.00010 -0.00772 -0.00761 3.07750 D20 1.00719 -0.00000 0.00011 -0.00801 -0.00790 0.99929 D21 -1.07076 0.00001 0.00011 -0.00777 -0.00767 -1.07843 D22 1.10045 -0.00000 0.00005 -0.00796 -0.00791 1.09254 D23 -0.97747 -0.00001 0.00006 -0.00825 -0.00819 -0.98567 D24 -3.05543 -0.00000 0.00006 -0.00802 -0.00796 -3.06339 D25 -3.07470 -0.00001 0.00005 0.00127 0.00132 -3.07339 D26 -0.98688 -0.00004 0.00003 0.00073 0.00076 -0.98612 D27 1.11911 0.00004 0.00010 0.00221 0.00231 1.12142 D28 -1.00720 0.00000 -0.00001 0.00162 0.00161 -1.00559 D29 1.08063 -0.00003 -0.00003 0.00108 0.00106 1.08168 D30 -3.09657 0.00005 0.00004 0.00257 0.00261 -3.09396 D31 1.06724 0.00000 -0.00002 0.00152 0.00150 1.06874 D32 -3.12811 -0.00003 -0.00003 0.00098 0.00094 -3.12717 D33 -1.02213 0.00005 0.00003 0.00246 0.00249 -1.01963 D34 -3.13838 0.00002 -0.00010 0.00066 0.00057 -3.13781 D35 -1.04427 0.00001 -0.00013 0.00054 0.00041 -1.04386 D36 1.05008 0.00001 -0.00012 0.00047 0.00035 1.05044 D37 1.04507 0.00000 0.00002 0.00019 0.00022 1.04529 D38 3.13918 -0.00001 -0.00001 0.00007 0.00006 3.13924 D39 -1.04966 -0.00001 0.00000 0.00000 0.00000 -1.04965 D40 -1.03730 -0.00000 0.00000 0.00027 0.00027 -1.03703 D41 1.05681 -0.00001 -0.00003 0.00014 0.00011 1.05692 D42 -3.13202 -0.00001 -0.00002 0.00007 0.00005 -3.13197 D43 3.07254 -0.00000 0.00007 0.00254 0.00261 3.07516 D44 -1.12269 0.00006 0.00012 0.00367 0.00379 -1.11890 D45 0.98690 -0.00004 0.00005 0.00188 0.00193 0.98883 D46 -1.07025 0.00000 -0.00000 0.00269 0.00269 -1.06756 D47 1.01770 0.00006 0.00005 0.00382 0.00387 1.02157 D48 3.12729 -0.00003 -0.00002 0.00202 0.00200 3.12930 D49 1.00460 -0.00000 0.00006 0.00265 0.00271 1.00731 D50 3.09255 0.00006 0.00011 0.00378 0.00389 3.09644 D51 -1.08104 -0.00004 0.00004 0.00198 0.00202 -1.07902 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.050977 0.001800 NO RMS Displacement 0.010721 0.001200 NO Predicted change in Energy=-1.898963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003408 0.014452 0.002473 2 6 0 -0.002226 0.003805 1.537514 3 6 0 1.371936 0.000187 2.253874 4 6 0 2.184165 -1.249187 1.872905 5 1 0 3.123128 -1.284261 2.431988 6 1 0 1.629024 -2.164568 2.098156 7 1 0 2.437380 -1.262090 0.810263 8 6 0 1.113529 -0.018179 3.770751 9 1 0 2.053076 -0.017598 4.330177 10 1 0 0.538598 0.858146 4.083298 11 1 0 0.550334 -0.908503 4.064358 12 6 0 2.176564 1.263378 1.903296 13 1 0 3.116024 1.289974 2.462352 14 1 0 2.428453 1.305506 0.841289 15 1 0 1.616644 2.169470 2.152630 16 1 0 -0.563088 0.875855 1.893508 17 1 0 -0.567947 -0.870164 1.879575 18 5 0 -1.370039 -0.115657 -0.721605 19 1 0 -2.340623 -0.520130 -0.154641 20 1 0 -1.445921 0.111539 -1.891229 21 1 0 0.574794 0.850788 -0.406463 22 1 0 0.530227 -0.875287 -0.388098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535078 0.000000 3 C 2.638291 1.549679 0.000000 4 C 3.143370 2.542200 1.538111 0.000000 5 H 4.167064 3.496718 2.179037 1.093369 0.000000 6 H 3.435818 2.770765 2.185522 1.094003 1.765993 7 H 2.870458 2.843072 2.193747 1.092471 1.760890 8 C 3.930462 2.496546 1.538840 2.502691 2.726488 9 H 4.791573 3.467519 2.185246 2.751759 2.520430 10 H 4.202228 2.739234 2.185713 3.469089 3.741194 11 H 4.202069 2.742729 2.186001 2.754620 3.070032 12 C 3.150432 2.543117 1.538175 2.512760 2.768747 13 H 4.172388 3.497576 2.179187 2.768239 2.574424 14 H 2.878260 2.843828 2.194421 2.765929 3.117658 15 H 3.448456 2.772943 2.185389 3.476714 3.778333 16 H 2.152039 1.096253 2.154293 3.473273 4.306304 17 H 2.150526 1.095841 2.158879 2.778097 3.755087 18 B 1.552063 2.643635 4.047879 4.544089 5.612427 19 H 2.402715 2.933598 4.455869 5.011604 6.093203 20 H 2.382515 3.721847 5.013442 5.403499 6.443188 21 H 1.095903 2.197585 2.904539 3.492204 4.371412 22 H 1.108579 2.182726 2.907739 2.826207 3.852698 6 7 8 9 10 6 H 0.000000 7 H 1.768212 0.000000 8 C 2.769530 3.473383 0.000000 9 H 3.125895 3.753164 1.093483 0.000000 10 H 3.777118 4.337457 1.093699 1.766783 0.000000 11 H 2.570452 3.778240 1.093650 1.767090 1.766789 12 C 3.476864 2.764188 2.501963 2.746979 2.756728 13 H 3.778581 3.114962 2.726382 2.515625 3.075234 14 H 3.776270 2.567799 3.473171 3.750180 3.779194 15 H 4.334399 3.775071 2.767174 3.116962 2.570843 16 H 3.753852 3.840187 2.671027 3.685095 2.451368 17 H 2.559285 3.213880 2.670167 3.688100 3.011295 18 B 4.598203 4.261146 5.134090 6.103100 5.261015 19 H 4.851532 4.930604 5.252792 6.298470 5.305628 20 H 5.527309 4.925946 6.214953 7.139016 6.339614 21 H 4.059173 3.068208 4.300518 5.037377 4.489912 22 H 3.008498 2.285370 4.286129 5.031582 4.795648 11 12 13 14 15 11 H 0.000000 12 C 3.468699 0.000000 13 H 3.739317 1.093543 0.000000 14 H 4.337896 1.092284 1.760921 0.000000 15 H 3.776988 1.093929 1.765668 1.767791 0.000000 16 H 3.022619 2.766940 3.745790 3.200169 2.547904 17 H 2.454648 3.476335 4.310159 3.845776 3.753182 18 B 5.217459 4.622795 5.677864 4.346364 4.733213 19 H 5.129173 5.274560 6.316655 5.202779 5.312006 20 H 6.363531 5.370992 6.415117 4.889068 5.474228 21 H 4.804574 2.840930 3.857569 2.280286 3.061589 22 H 4.452625 3.540452 4.415854 3.141737 4.111708 16 17 18 19 20 16 H 0.000000 17 H 1.746082 0.000000 18 B 2.910856 2.824672 0.000000 19 H 3.050135 2.720834 1.194605 0.000000 20 H 3.960784 3.994188 1.193900 2.053104 0.000000 21 H 2.566178 3.081152 2.194471 3.231483 2.614251 22 H 3.076941 2.519594 2.073470 2.902141 2.671776 21 22 21 H 0.000000 22 H 1.726748 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 -1.766431 -0.339381 0.003028 2 6 0 -0.575465 0.612687 -0.174833 3 6 0 0.846931 0.022415 -0.001988 4 6 0 1.034539 -0.546912 1.414506 5 1 0 2.059668 -0.899887 1.555840 6 1 0 0.837498 0.214380 2.175066 7 1 0 0.369872 -1.392750 1.604949 8 6 0 1.859861 1.160414 -0.218695 9 1 0 2.886461 0.799272 -0.112044 10 1 0 1.760129 1.591751 -1.218784 11 1 0 1.711338 1.964521 0.507543 12 6 0 1.112344 -1.081778 -1.039435 13 1 0 2.139214 -1.448875 -0.958110 14 1 0 0.448625 -1.938477 -0.902952 15 1 0 0.973758 -0.707516 -2.057965 16 1 0 -0.632726 1.061288 -1.173456 17 1 0 -0.687619 1.445060 0.529044 18 5 0 -3.193203 0.270213 -0.037128 19 1 0 -3.375325 1.442175 0.105763 20 1 0 -4.142816 -0.447535 -0.129167 21 1 0 -1.699151 -1.214186 -0.653625 22 1 0 -1.753578 -0.784956 1.018037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1046766 1.4396869 1.4164874 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 312.2025028601 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= 9.91D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262228/Gau-4069.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999950 0.010010 0.000125 0.000110 Ang= 1.15 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -262.591819048 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 -0.000054752 0.000262932 -0.000038557 2 6 -0.000060101 -0.000014779 0.000014258 3 6 0.000015808 -0.000055729 0.000021285 4 6 -0.000160547 0.000071167 0.000001235 5 1 0.000036400 -0.000015097 -0.000017379 6 1 0.000023245 -0.000000182 0.000015779 7 1 0.000053416 -0.000012900 -0.000015855 8 6 0.000000404 -0.000006270 0.000005480 9 1 0.000000583 -0.000016962 0.000002976 10 1 0.000005871 -0.000002760 -0.000008512 11 1 -0.000004388 -0.000007196 0.000002468 12 6 0.000172717 0.000082357 0.000010321 13 1 -0.000037354 -0.000017736 0.000012892 14 1 -0.000031709 -0.000003295 0.000023307 15 1 -0.000022228 0.000002776 -0.000016905 16 1 0.000050945 0.000040703 -0.000007005 17 1 -0.000025333 0.000032612 0.000024454 18 5 0.001113339 -0.001725966 -0.000159436 19 1 -0.000502864 0.000584186 0.000040148 20 1 -0.000442647 0.000544434 0.000009958 21 1 -0.000009778 0.000110314 0.000111001 22 1 -0.000121028 0.000147392 -0.000031915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725966 RMS 0.000290256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473449 RMS 0.000121687 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.79D-06 DEPred=-1.90D-05 R= 2.00D-01 Trust test= 2.00D-01 RLast= 6.54D-02 DXMaxT set to 4.06D-01 ITU= 0 1 0 Eigenvalues --- 0.00182 0.00239 0.00246 0.00252 0.00277 Eigenvalues --- 0.00534 0.02324 0.03006 0.03305 0.04407 Eigenvalues --- 0.04652 0.04933 0.04943 0.05118 0.05251 Eigenvalues --- 0.05338 0.05422 0.05427 0.05463 0.05487 Eigenvalues --- 0.09088 0.09672 0.11090 0.12839 0.13678 Eigenvalues --- 0.14273 0.14530 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16028 0.21829 0.21999 0.22062 Eigenvalues --- 0.23365 0.27190 0.27679 0.28512 0.28623 Eigenvalues --- 0.28777 0.29010 0.32470 0.33678 0.33808 Eigenvalues --- 0.33982 0.34166 0.34240 0.34279 0.34391 Eigenvalues --- 0.34400 0.34443 0.34480 0.34682 0.34853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.52548108D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00095 -1.00095 Iteration 1 RMS(Cart)= 0.01578964 RMS(Int)= 0.00023586 Iteration 2 RMS(Cart)= 0.00029967 RMS(Int)= 0.00006218 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90088 0.00007 -0.00017 0.00005 -0.00012 2.90076 R2 2.93297 -0.00005 0.00173 0.00079 0.00252 2.93549 R3 2.07096 0.00004 0.00001 -0.00013 -0.00011 2.07084 R4 2.09491 -0.00016 -0.00053 -0.00073 -0.00126 2.09365 R5 2.92847 0.00006 0.00010 0.00019 0.00029 2.92876 R6 2.07162 0.00000 0.00009 0.00001 0.00010 2.07171 R7 2.07084 -0.00001 0.00003 0.00002 0.00005 2.07088 R8 2.90661 -0.00006 -0.00052 -0.00052 -0.00104 2.90557 R9 2.90799 0.00000 0.00007 0.00005 0.00012 2.90811 R10 2.90673 0.00009 0.00034 0.00045 0.00080 2.90752 R11 2.06617 0.00002 0.00073 0.00069 0.00142 2.06758 R12 2.06737 -0.00001 -0.00012 -0.00013 -0.00025 2.06712 R13 2.06447 0.00003 -0.00028 -0.00018 -0.00046 2.06401 R14 2.06638 0.00000 0.00005 0.00003 0.00008 2.06646 R15 2.06679 -0.00001 -0.00015 -0.00015 -0.00029 2.06650 R16 2.06670 0.00001 0.00011 0.00012 0.00022 2.06692 R17 2.06650 -0.00003 -0.00070 -0.00069 -0.00138 2.06511 R18 2.06412 -0.00003 0.00020 0.00012 0.00032 2.06443 R19 2.06723 0.00001 0.00013 0.00013 0.00027 2.06749 R20 2.25748 0.00023 -0.00294 -0.00390 -0.00684 2.25063 R21 2.25614 0.00012 -0.00202 -0.00221 -0.00423 2.25191 A1 2.05625 -0.00000 -0.00068 -0.00039 -0.00107 2.05518 A2 1.95846 -0.00012 -0.00183 -0.00171 -0.00354 1.95492 A3 1.92450 0.00011 -0.00038 0.00022 -0.00015 1.92434 A4 1.93313 0.00010 0.00076 0.00059 0.00134 1.93447 A5 1.76421 -0.00011 0.00177 0.00056 0.00233 1.76654 A6 1.79985 0.00003 0.00094 0.00123 0.00216 1.80202 A7 2.05212 0.00006 -0.00065 -0.00026 -0.00091 2.05121 A8 1.89528 -0.00002 -0.00044 -0.00033 -0.00077 1.89451 A9 1.89365 -0.00000 0.00107 0.00073 0.00180 1.89545 A10 1.88117 -0.00002 0.00033 0.00020 0.00053 1.88170 A11 1.88769 -0.00004 -0.00056 -0.00056 -0.00112 1.88657 A12 1.84309 0.00001 0.00035 0.00028 0.00063 1.84371 A13 1.93442 -0.00004 0.00020 -0.00018 0.00001 1.93443 A14 1.88261 -0.00001 0.00010 -0.00004 0.00007 1.88268 A15 1.93540 0.00006 -0.00024 0.00035 0.00011 1.93551 A16 1.89983 0.00002 0.00009 0.00000 0.00009 1.89993 A17 1.91174 -0.00001 -0.00002 -0.00001 -0.00003 1.91171 A18 1.89896 -0.00002 -0.00013 -0.00013 -0.00025 1.89871 A19 1.93147 0.00002 0.00073 0.00053 0.00126 1.93272 A20 1.93981 0.00001 0.00030 0.00024 0.00054 1.94035 A21 1.95294 0.00004 0.00028 0.00039 0.00067 1.95361 A22 1.87932 -0.00002 -0.00098 -0.00075 -0.00173 1.87759 A23 1.87334 -0.00005 -0.00132 -0.00118 -0.00250 1.87084 A24 1.88389 -0.00001 0.00090 0.00069 0.00159 1.88548 A25 1.93907 0.00000 0.00013 0.00010 0.00023 1.93930 A26 1.93949 -0.00001 -0.00008 -0.00002 -0.00009 1.93940 A27 1.93995 0.00000 -0.00008 -0.00012 -0.00020 1.93975 A28 1.88078 0.00001 -0.00015 -0.00010 -0.00026 1.88053 A29 1.88132 -0.00001 0.00014 0.00010 0.00025 1.88157 A30 1.88059 0.00000 0.00004 0.00004 0.00008 1.88066 A31 1.93141 -0.00003 -0.00053 -0.00046 -0.00099 1.93042 A32 1.95401 -0.00001 -0.00080 -0.00061 -0.00141 1.95260 A33 1.93962 -0.00001 -0.00036 -0.00026 -0.00062 1.93900 A34 1.87340 0.00003 0.00164 0.00130 0.00294 1.87635 A35 1.87869 0.00002 0.00101 0.00076 0.00177 1.88047 A36 1.88357 -0.00000 -0.00083 -0.00063 -0.00147 1.88210 A37 2.12043 0.00023 0.00202 0.00397 0.00561 2.12603 A38 2.09099 0.00028 0.00407 0.00621 0.00990 2.10090 A39 2.06888 -0.00045 -0.00767 -0.00522 -0.01327 2.05562 D1 3.04398 -0.00007 -0.01411 -0.01716 -0.03128 3.01270 D2 -1.09890 -0.00006 -0.01452 -0.01736 -0.03188 -1.13078 D3 0.89626 -0.00006 -0.01378 -0.01683 -0.03061 0.86565 D4 -0.96306 -0.00005 -0.01555 -0.01845 -0.03399 -0.99705 D5 1.17725 -0.00004 -0.01595 -0.01864 -0.03459 1.14266 D6 -3.11078 -0.00003 -0.01521 -0.01811 -0.03332 3.13909 D7 1.03262 -0.00001 -0.01570 -0.01781 -0.03351 0.99911 D8 -3.11026 -0.00000 -0.01610 -0.01801 -0.03411 3.13881 D9 -1.11511 0.00000 -0.01536 -0.01748 -0.03284 -1.14795 D10 -0.30202 0.00040 -0.00816 0.04127 0.03312 -0.26890 D11 2.92227 -0.00045 0.01928 -0.02952 -0.01025 2.91202 D12 -2.58975 0.00047 -0.00557 0.04358 0.03802 -2.55173 D13 0.63455 -0.00038 0.02186 -0.02721 -0.00535 0.62920 D14 1.79513 0.00045 -0.00771 0.04175 0.03404 1.82918 D15 -1.26376 -0.00040 0.01973 -0.02905 -0.00932 -1.27308 D16 -1.05820 0.00001 -0.00840 -0.00268 -0.01108 -1.06929 D17 -3.13641 0.00001 -0.00869 -0.00256 -0.01125 3.13553 D18 1.06905 0.00001 -0.00846 -0.00258 -0.01104 1.05801 D19 3.07750 -0.00000 -0.00762 -0.00221 -0.00983 3.06766 D20 0.99929 0.00001 -0.00791 -0.00209 -0.01000 0.98929 D21 -1.07843 0.00000 -0.00767 -0.00212 -0.00979 -1.08822 D22 1.09254 0.00001 -0.00791 -0.00235 -0.01027 1.08227 D23 -0.98567 0.00002 -0.00820 -0.00223 -0.01043 -0.99610 D24 -3.06339 0.00002 -0.00797 -0.00226 -0.01023 -3.07362 D25 -3.07339 0.00002 0.00132 0.00057 0.00189 -3.07150 D26 -0.98612 0.00001 0.00076 0.00013 0.00089 -0.98523 D27 1.12142 0.00004 0.00231 0.00145 0.00376 1.12518 D28 -1.00559 -0.00001 0.00161 0.00042 0.00203 -1.00355 D29 1.08168 -0.00002 0.00106 -0.00002 0.00103 1.08272 D30 -3.09396 0.00001 0.00261 0.00130 0.00391 -3.09006 D31 1.06874 -0.00003 0.00150 0.00026 0.00176 1.07051 D32 -3.12717 -0.00003 0.00094 -0.00018 0.00076 -3.12640 D33 -1.01963 -0.00001 0.00250 0.00114 0.00364 -1.01599 D34 -3.13781 -0.00004 0.00057 -0.00113 -0.00056 -3.13837 D35 -1.04386 -0.00003 0.00041 -0.00121 -0.00080 -1.04465 D36 1.05044 -0.00003 0.00035 -0.00125 -0.00090 1.04954 D37 1.04529 0.00000 0.00022 -0.00089 -0.00067 1.04461 D38 3.13924 0.00001 0.00006 -0.00097 -0.00091 3.13833 D39 -1.04965 0.00001 0.00000 -0.00101 -0.00101 -1.05066 D40 -1.03703 0.00001 0.00027 -0.00081 -0.00054 -1.03757 D41 1.05692 0.00002 0.00011 -0.00089 -0.00077 1.05615 D42 -3.13197 0.00002 0.00005 -0.00092 -0.00087 -3.13285 D43 3.07516 -0.00000 0.00262 0.00088 0.00349 3.07865 D44 -1.11890 0.00001 0.00380 0.00181 0.00561 -1.11329 D45 0.98883 -0.00000 0.00193 0.00039 0.00233 0.99116 D46 -1.06756 -0.00001 0.00269 0.00087 0.00356 -1.06400 D47 1.02157 -0.00000 0.00387 0.00180 0.00567 1.02724 D48 3.12930 -0.00002 0.00200 0.00039 0.00239 3.13169 D49 1.00731 -0.00001 0.00271 0.00079 0.00350 1.01081 D50 3.09644 0.00000 0.00389 0.00173 0.00562 3.10206 D51 -1.07902 -0.00001 0.00203 0.00031 0.00234 -1.07668 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.073534 0.001800 NO RMS Displacement 0.015808 0.001200 NO Predicted change in Energy=-3.839485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002086 0.029475 0.002247 2 6 0 -0.002556 0.006918 1.537095 3 6 0 1.371624 -0.001151 2.253722 4 6 0 2.178229 -1.254351 1.875598 5 1 0 3.117046 -1.294502 2.436049 6 1 0 1.619275 -2.167062 2.101606 7 1 0 2.435059 -1.269322 0.814100 8 6 0 1.113034 -0.015024 3.770680 9 1 0 2.052449 -0.017908 4.330402 10 1 0 0.542710 0.864822 4.081228 11 1 0 0.545068 -0.901918 4.065911 12 6 0 2.182064 1.258147 1.900690 13 1 0 3.122254 1.279004 2.457325 14 1 0 2.428805 1.298542 0.837235 15 1 0 1.626443 2.166908 2.150548 16 1 0 -0.564147 0.876350 1.898460 17 1 0 -0.567034 -0.870027 1.873626 18 5 0 -1.364834 -0.139010 -0.724089 19 1 0 -2.331304 -0.545552 -0.159198 20 1 0 -1.461408 0.101339 -1.887257 21 1 0 0.547973 0.889700 -0.395649 22 1 0 0.561963 -0.837902 -0.393959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535014 0.000000 3 C 2.637642 1.549835 0.000000 4 C 3.148242 2.541891 1.537563 0.000000 5 H 4.171965 3.497675 2.180022 1.094118 0.000000 6 H 3.443965 2.770415 2.185324 1.093870 1.765370 7 H 2.878481 2.844904 2.193551 1.092229 1.759676 8 C 3.930211 2.496783 1.538903 2.502381 2.726603 9 H 4.791272 3.467885 2.185499 2.751486 2.520244 10 H 4.199130 2.739694 2.185586 3.468519 3.741189 11 H 4.204787 2.742405 2.186002 2.754795 3.070121 12 C 3.143920 2.543686 1.538595 2.512626 2.770706 13 H 4.165360 3.497065 2.178292 2.765407 2.573599 14 H 2.866525 2.840707 2.193917 2.767354 3.123101 15 H 3.440337 2.774079 2.185419 3.476359 3.779519 16 H 2.151449 1.096303 2.154862 3.472901 4.307294 17 H 2.151820 1.095865 2.158196 2.772035 3.750858 18 B 1.553395 2.643871 4.046550 4.533835 5.604363 19 H 2.404575 2.933548 4.453115 4.997868 6.081180 20 H 2.388516 3.723352 5.018394 5.407765 6.449929 21 H 1.095843 2.194968 2.913963 3.523245 4.403338 22 H 1.107913 2.182057 2.892389 2.817203 3.840036 6 7 8 9 10 6 H 0.000000 7 H 1.768931 0.000000 8 C 2.770082 3.473094 0.000000 9 H 3.126345 3.751907 1.093526 0.000000 10 H 3.777594 4.337013 1.093544 1.766526 0.000000 11 H 2.571576 3.779065 1.093768 1.767379 1.766808 12 C 3.476946 2.762749 2.502130 2.747474 2.756253 13 H 3.776355 3.109082 2.726972 2.516919 3.076143 14 H 3.776823 2.567976 3.473012 3.751920 3.777428 15 H 4.334252 3.774603 2.765727 3.115552 2.568546 16 H 3.751127 3.843824 2.666964 3.682475 2.447395 17 H 2.552297 3.208519 2.674410 3.691009 3.019062 18 B 4.582844 4.252390 5.134019 6.102489 5.266638 19 H 4.831936 4.918269 5.252511 6.297001 5.313222 20 H 5.526959 4.935432 6.217197 7.142877 6.342098 21 H 4.089960 3.112228 4.300711 5.042099 4.476949 22 H 3.018679 2.270246 4.280774 5.021307 4.788208 11 12 13 14 15 11 H 0.000000 12 C 3.468979 0.000000 13 H 3.739767 1.092810 0.000000 14 H 4.337608 1.092452 1.762369 0.000000 15 H 3.775669 1.094070 1.766334 1.767098 0.000000 16 H 3.015036 2.772625 3.750202 3.203468 2.554951 17 H 2.458434 3.476693 4.309278 3.840814 3.756460 18 B 5.212855 4.628391 5.680327 4.346952 4.746423 19 H 5.123677 5.278917 6.317950 5.201174 5.325047 20 H 6.361814 5.381601 6.424347 4.897949 5.486826 21 H 4.807850 2.842390 3.862375 2.285757 3.045894 22 H 4.460361 3.504791 4.377921 3.092787 4.078788 16 17 18 19 20 16 H 0.000000 17 H 1.746556 0.000000 18 B 2.924007 2.814071 0.000000 19 H 3.062451 2.711146 1.190984 0.000000 20 H 3.967035 3.985938 1.191660 2.039945 0.000000 21 H 2.549495 3.080501 2.196577 3.225848 2.623741 22 H 3.076031 2.533300 2.076050 2.917461 2.684426 21 22 21 H 0.000000 22 H 1.727660 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 -1.765528 -0.343302 -0.004749 2 6 0 -0.575504 0.607098 -0.196713 3 6 0 0.846584 0.022779 -0.001196 4 6 0 1.030791 -0.499461 1.433179 5 1 0 2.056467 -0.846392 1.590414 6 1 0 0.831303 0.285717 2.168198 7 1 0 0.368716 -1.340863 1.649194 8 6 0 1.860227 1.152960 -0.253074 9 1 0 2.886632 0.795812 -0.131684 10 1 0 1.763336 1.550355 -1.267238 11 1 0 1.709403 1.981011 0.445432 12 6 0 1.114589 -1.115236 -1.001382 13 1 0 2.139672 -1.480800 -0.902379 14 1 0 0.446000 -1.964148 -0.840795 15 1 0 0.980590 -0.773406 -2.032006 16 1 0 -0.627718 1.031838 -1.206045 17 1 0 -0.691839 1.455465 0.487143 18 5 0 -3.192293 0.270651 -0.025635 19 1 0 -3.373264 1.442403 0.087021 20 1 0 -4.149741 -0.432971 -0.116525 21 1 0 -1.706306 -1.214467 -0.666895 22 1 0 -1.738746 -0.791831 1.007958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1043608 1.4402105 1.4168660 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 312.2225498122 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= 9.95D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262228/Gau-4069.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999892 0.014711 0.000338 0.000021 Ang= 1.69 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) = -262.591804673 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 -0.000671918 -0.000823038 -0.000328934 2 6 -0.000010380 -0.000142813 0.000140525 3 6 -0.000006267 0.000434344 0.000159882 4 6 0.000556263 -0.000139139 0.000352511 5 1 -0.000365701 0.000172329 -0.000123519 6 1 -0.000093172 -0.000045517 -0.000110165 7 1 -0.000089057 -0.000103472 -0.000225532 8 6 0.000001068 -0.000147755 -0.000022967 9 1 -0.000013286 -0.000062713 -0.000026327 10 1 -0.000061456 0.000054541 0.000005383 11 1 0.000043170 0.000043406 0.000016807 12 6 -0.000589245 -0.000099082 -0.000343255 13 1 0.000355907 0.000150039 0.000096528 14 1 0.000214904 -0.000034600 0.000208111 15 1 0.000100137 -0.000042521 0.000088638 16 1 0.000007888 -0.000038162 -0.000014184 17 1 -0.000038816 0.000060559 -0.000025888 18 5 0.000980218 0.002042984 0.000684341 19 1 -0.001204399 -0.001200676 0.001232069 20 1 0.000715946 -0.000062025 -0.001310159 21 1 -0.000141111 -0.000049731 -0.000350344 22 1 0.000309309 0.000033042 -0.000103519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042984 RMS 0.000484669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001971940 RMS 0.000290452 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.44D-05 DEPred=-3.84D-05 R=-3.74D-01 Trust test=-3.74D-01 RLast= 1.24D-01 DXMaxT set to 2.03D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00226 0.00237 0.00241 0.00253 0.00281 Eigenvalues --- 0.00535 0.02933 0.03041 0.03369 0.04406 Eigenvalues --- 0.04659 0.04932 0.04944 0.05178 0.05299 Eigenvalues --- 0.05364 0.05423 0.05428 0.05457 0.05493 Eigenvalues --- 0.09115 0.10281 0.12313 0.12999 0.13663 Eigenvalues --- 0.14281 0.14536 0.15854 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16066 0.18515 0.21899 0.22111 Eigenvalues --- 0.23013 0.27623 0.28106 0.28507 0.28623 Eigenvalues --- 0.28789 0.29140 0.32472 0.33599 0.33867 Eigenvalues --- 0.33985 0.34167 0.34241 0.34281 0.34400 Eigenvalues --- 0.34426 0.34446 0.34481 0.34702 0.34920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.98441114D-05. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41627 0.28538 0.29835 Iteration 1 RMS(Cart)= 0.00993629 RMS(Int)= 0.00007280 Iteration 2 RMS(Cart)= 0.00009868 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90076 0.00017 0.00012 0.00023 0.00035 2.90111 R2 2.93549 -0.00080 -0.00198 -0.00037 -0.00235 2.93314 R3 2.07084 0.00002 0.00006 0.00013 0.00019 2.07104 R4 2.09365 0.00017 0.00089 -0.00018 0.00071 2.09436 R5 2.92876 0.00008 -0.00020 0.00024 0.00004 2.92880 R6 2.07171 -0.00004 -0.00008 0.00001 -0.00007 2.07165 R7 2.07088 -0.00004 -0.00004 -0.00004 -0.00007 2.07081 R8 2.90557 0.00012 0.00076 -0.00011 0.00065 2.90623 R9 2.90811 -0.00002 -0.00009 0.00001 -0.00009 2.90802 R10 2.90752 0.00001 -0.00057 0.00026 -0.00031 2.90721 R11 2.06758 -0.00038 -0.00104 -0.00014 -0.00119 2.06640 R12 2.06712 0.00006 0.00018 0.00003 0.00021 2.06732 R13 2.06401 0.00020 0.00035 0.00015 0.00050 2.06451 R14 2.06646 -0.00002 -0.00006 -0.00000 -0.00006 2.06640 R15 2.06650 0.00008 0.00021 0.00003 0.00024 2.06674 R16 2.06692 -0.00005 -0.00016 -0.00002 -0.00018 2.06674 R17 2.06511 0.00036 0.00102 0.00014 0.00116 2.06627 R18 2.06443 -0.00015 -0.00024 -0.00013 -0.00038 2.06406 R19 2.06749 -0.00007 -0.00020 -0.00002 -0.00021 2.06728 R20 2.25063 0.00197 0.00487 0.00347 0.00834 2.25897 R21 2.25191 0.00121 0.00307 0.00169 0.00476 2.25667 A1 2.05518 -0.00013 0.00083 -0.00057 0.00026 2.05545 A2 1.95492 0.00035 0.00261 -0.00055 0.00206 1.95698 A3 1.92434 0.00001 0.00020 0.00075 0.00095 1.92530 A4 1.93447 -0.00031 -0.00101 -0.00084 -0.00185 1.93262 A5 1.76654 0.00023 -0.00189 0.00159 -0.00029 1.76625 A6 1.80202 -0.00015 -0.00154 -0.00003 -0.00157 1.80045 A7 2.05121 0.00027 0.00073 0.00035 0.00108 2.05229 A8 1.89451 -0.00005 0.00058 -0.00026 0.00032 1.89483 A9 1.89545 -0.00013 -0.00137 0.00022 -0.00115 1.89429 A10 1.88170 -0.00011 -0.00041 -0.00009 -0.00050 1.88120 A11 1.88657 -0.00001 0.00082 -0.00019 0.00063 1.88720 A12 1.84371 0.00002 -0.00047 -0.00007 -0.00054 1.84318 A13 1.93443 -0.00003 -0.00007 -0.00020 -0.00026 1.93417 A14 1.88268 -0.00004 -0.00007 -0.00018 -0.00025 1.88243 A15 1.93551 0.00009 0.00001 0.00057 0.00058 1.93609 A16 1.89993 0.00001 -0.00008 -0.00023 -0.00031 1.89962 A17 1.91171 -0.00002 0.00003 -0.00001 0.00001 1.91172 A18 1.89871 0.00000 0.00019 0.00003 0.00022 1.89893 A19 1.93272 -0.00023 -0.00095 -0.00010 -0.00105 1.93167 A20 1.94035 0.00000 -0.00040 0.00012 -0.00029 1.94006 A21 1.95361 0.00006 -0.00047 0.00030 -0.00017 1.95344 A22 1.87759 0.00014 0.00131 -0.00006 0.00124 1.87883 A23 1.87084 0.00013 0.00186 -0.00026 0.00159 1.87243 A24 1.88548 -0.00009 -0.00120 -0.00002 -0.00122 1.88426 A25 1.93930 -0.00003 -0.00017 0.00000 -0.00017 1.93913 A26 1.93940 -0.00001 0.00008 -0.00006 0.00002 1.93942 A27 1.93975 0.00004 0.00014 0.00004 0.00018 1.93993 A28 1.88053 0.00004 0.00020 0.00013 0.00033 1.88086 A29 1.88157 -0.00003 -0.00019 -0.00012 -0.00031 1.88126 A30 1.88066 -0.00001 -0.00005 0.00001 -0.00005 1.88062 A31 1.93042 0.00018 0.00074 -0.00003 0.00070 1.93113 A32 1.95260 0.00012 0.00106 -0.00002 0.00105 1.95365 A33 1.93900 -0.00000 0.00047 -0.00008 0.00039 1.93939 A34 1.87635 -0.00021 -0.00221 0.00006 -0.00214 1.87421 A35 1.88047 -0.00013 -0.00134 0.00004 -0.00130 1.87917 A36 1.88210 0.00003 0.00110 0.00004 0.00114 1.88324 A37 2.12603 -0.00023 -0.00387 0.00104 -0.00280 2.12324 A38 2.10090 -0.00071 -0.00699 0.00068 -0.00628 2.09462 A39 2.05562 0.00091 0.01003 -0.00176 0.00831 2.06393 D1 3.01270 0.00020 0.02247 -0.00716 0.01531 3.02801 D2 -1.13078 0.00020 0.02294 -0.00724 0.01570 -1.11509 D3 0.86565 0.00013 0.02197 -0.00734 0.01463 0.88028 D4 -0.99705 -0.00004 0.02448 -0.00954 0.01493 -0.98212 D5 1.14266 -0.00004 0.02495 -0.00963 0.01532 1.15797 D6 3.13909 -0.00011 0.02398 -0.00973 0.01425 -3.12985 D7 0.99911 -0.00002 0.02424 -0.00944 0.01480 1.01390 D8 3.13881 -0.00002 0.02471 -0.00953 0.01518 -3.12919 D9 -1.14795 -0.00009 0.02375 -0.00963 0.01412 -1.13383 D10 -0.26890 -0.00035 -0.01690 0.00209 -0.01481 -0.28372 D11 2.91202 0.00033 0.00024 0.00357 0.00380 2.91582 D12 -2.55173 -0.00042 -0.02053 0.00431 -0.01622 -2.56795 D13 0.62920 0.00026 -0.00339 0.00579 0.00240 0.63159 D14 1.82918 -0.00025 -0.01757 0.00388 -0.01369 1.81549 D15 -1.27308 0.00043 -0.00044 0.00536 0.00492 -1.26816 D16 -1.06929 0.00002 0.00897 0.00203 0.01100 -1.05829 D17 3.13553 0.00005 0.00916 0.00253 0.01169 -3.13597 D18 1.05801 0.00003 0.00897 0.00227 0.01124 1.06925 D19 3.06766 -0.00001 0.00801 0.00219 0.01020 3.07787 D20 0.98929 0.00003 0.00819 0.00270 0.01089 1.00018 D21 -1.08822 -0.00000 0.00800 0.00244 0.01044 -1.07778 D22 1.08227 0.00003 0.00835 0.00241 0.01077 1.09304 D23 -0.99610 0.00006 0.00853 0.00292 0.01145 -0.98465 D24 -3.07362 0.00003 0.00835 0.00266 0.01100 -3.06261 D25 -3.07150 0.00004 -0.00149 -0.00074 -0.00223 -3.07373 D26 -0.98523 0.00007 -0.00074 -0.00080 -0.00155 -0.98678 D27 1.12518 -0.00000 -0.00288 -0.00054 -0.00343 1.12176 D28 -1.00355 -0.00002 -0.00167 -0.00122 -0.00289 -1.00644 D29 1.08272 0.00001 -0.00092 -0.00128 -0.00220 1.08052 D30 -3.09006 -0.00007 -0.00306 -0.00102 -0.00408 -3.09414 D31 1.07051 -0.00003 -0.00148 -0.00132 -0.00280 1.06771 D32 -3.12640 -0.00000 -0.00073 -0.00138 -0.00211 -3.12852 D33 -1.01599 -0.00008 -0.00287 -0.00112 -0.00399 -1.01998 D34 -3.13837 -0.00007 0.00016 -0.00172 -0.00156 -3.13994 D35 -1.04465 -0.00005 0.00034 -0.00159 -0.00125 -1.04590 D36 1.04954 -0.00004 0.00042 -0.00159 -0.00118 1.04836 D37 1.04461 -0.00001 0.00033 -0.00125 -0.00092 1.04369 D38 3.13833 0.00001 0.00051 -0.00112 -0.00061 3.13772 D39 -1.05066 0.00002 0.00059 -0.00112 -0.00054 -1.05120 D40 -1.03757 0.00001 0.00024 -0.00112 -0.00089 -1.03846 D41 1.05615 0.00004 0.00042 -0.00099 -0.00057 1.05557 D42 -3.13285 0.00004 0.00049 -0.00099 -0.00050 -3.13335 D43 3.07865 -0.00001 -0.00282 -0.00215 -0.00497 3.07368 D44 -1.11329 -0.00009 -0.00440 -0.00210 -0.00650 -1.11979 D45 0.99116 0.00003 -0.00193 -0.00212 -0.00405 0.98710 D46 -1.06400 -0.00001 -0.00288 -0.00202 -0.00490 -1.06891 D47 1.02724 -0.00009 -0.00447 -0.00197 -0.00644 1.02080 D48 3.13169 0.00004 -0.00199 -0.00199 -0.00399 3.12770 D49 1.01081 -0.00001 -0.00285 -0.00229 -0.00514 1.00567 D50 3.10206 -0.00009 -0.00444 -0.00224 -0.00668 3.09538 D51 -1.07668 0.00003 -0.00197 -0.00226 -0.00423 -1.08091 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.045609 0.001800 NO RMS Displacement 0.009936 0.001200 NO Predicted change in Energy=-3.491569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002845 0.018838 0.001479 2 6 0 -0.001978 0.007543 1.536639 3 6 0 1.372071 0.000727 2.253572 4 6 0 2.181362 -1.250207 1.872287 5 1 0 3.120426 -1.287742 2.431277 6 1 0 1.624521 -2.164534 2.097513 7 1 0 2.435351 -1.263537 0.809814 8 6 0 1.112796 -0.018374 3.770311 9 1 0 2.052021 -0.022208 4.330281 10 1 0 0.541159 0.859848 4.083485 11 1 0 0.545922 -0.906830 4.062581 12 6 0 2.180300 1.262372 1.904590 13 1 0 3.118576 1.286552 2.465507 14 1 0 2.433606 1.303982 0.842931 15 1 0 1.621611 2.169565 2.152804 16 1 0 -0.560975 0.880890 1.892434 17 1 0 -0.569478 -0.865178 1.878893 18 5 0 -1.367978 -0.129975 -0.722007 19 1 0 -2.339502 -0.530595 -0.152254 20 1 0 -1.453239 0.102022 -1.890325 21 1 0 0.561590 0.865565 -0.405414 22 1 0 0.545310 -0.861249 -0.390028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535201 0.000000 3 C 2.638683 1.549855 0.000000 4 C 3.143431 2.541961 1.537909 0.000000 5 H 4.167241 3.496791 2.179100 1.093490 0.000000 6 H 3.436392 2.770920 2.185506 1.093980 1.765756 7 H 2.871008 2.843324 2.193938 1.092491 1.760414 8 C 3.930666 2.496534 1.538858 2.502347 2.726699 9 H 4.791940 3.467598 2.185310 2.750718 2.519778 10 H 4.203095 2.740045 2.185655 3.468717 3.740930 11 H 4.201256 2.741652 2.186022 2.754988 3.071534 12 C 3.151878 2.544075 1.538431 2.512786 2.768450 13 H 4.173943 3.498073 2.179115 2.768651 2.574523 14 H 2.880266 2.845005 2.194365 2.765336 3.116344 15 H 3.448577 2.773092 2.185471 3.476615 3.778488 16 H 2.151826 1.096268 2.154478 3.473096 4.306511 17 H 2.151102 1.095827 2.158655 2.777663 3.754875 18 B 1.552149 2.643170 4.047101 4.536860 5.606193 19 H 2.405301 2.933593 4.454894 5.005479 6.087587 20 H 2.385264 3.722790 5.016425 5.403341 6.444075 21 H 1.095945 2.196675 2.911191 3.505435 4.385338 22 H 1.108289 2.183201 2.900888 2.818869 3.843550 6 7 8 9 10 6 H 0.000000 7 H 1.768448 0.000000 8 C 2.768775 3.473345 0.000000 9 H 3.123711 3.752536 1.093492 0.000000 10 H 3.776856 4.337470 1.093673 1.766815 0.000000 11 H 2.570348 3.778581 1.093673 1.767075 1.766808 12 C 3.477037 2.764742 2.502157 2.747831 2.756156 13 H 3.778573 3.116259 2.725528 2.515508 3.072949 14 H 3.776135 2.567732 3.473143 3.750467 3.778863 15 H 4.334453 3.775180 2.768086 3.119380 2.571044 16 H 3.754072 3.840391 2.671443 3.685978 2.452722 17 H 2.559249 3.214128 2.669192 3.686755 3.011553 18 B 4.587393 4.254027 5.132993 6.101936 5.264723 19 H 4.841971 4.925647 5.250452 6.295797 5.307826 20 H 5.523833 4.927132 6.216255 7.141304 6.343369 21 H 4.071359 3.085584 4.303703 5.043445 4.488950 22 H 3.008506 2.274579 4.282627 5.025483 4.793173 11 12 13 14 15 11 H 0.000000 12 C 3.468941 0.000000 13 H 3.739000 1.093423 0.000000 14 H 4.337878 1.092253 1.761318 0.000000 15 H 3.777375 1.093958 1.765899 1.767580 0.000000 16 H 3.021705 2.767719 3.745941 3.201247 2.547971 17 H 2.452416 3.476839 4.309966 3.846685 3.753074 18 B 5.211410 4.629030 5.682953 4.353999 4.742369 19 H 5.121724 5.279578 6.320230 5.209474 5.319264 20 H 6.360150 5.380557 6.424786 4.901322 5.484189 21 H 4.806725 2.848473 3.867505 2.292382 3.060807 22 H 4.452842 3.528204 4.403274 3.126351 4.100030 16 17 18 19 20 16 H 0.000000 17 H 1.746142 0.000000 18 B 2.916917 2.818299 0.000000 19 H 3.055519 2.714864 1.195397 0.000000 20 H 3.963841 3.990428 1.194177 2.050990 0.000000 21 H 2.557439 3.081046 2.194212 3.229503 2.616771 22 H 3.077101 2.527997 2.075005 2.913419 2.678242 21 22 21 H 0.000000 22 H 1.726959 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 -1.766612 -0.341817 -0.000437 2 6 0 -0.575811 0.609029 -0.186788 3 6 0 0.846800 0.022490 -0.001854 4 6 0 1.030182 -0.528035 1.422385 5 1 0 2.055132 -0.878546 1.571850 6 1 0 0.830589 0.242912 2.172448 7 1 0 0.366107 -1.372239 1.622039 8 6 0 1.859014 1.159019 -0.229469 9 1 0 2.885673 0.801113 -0.112855 10 1 0 1.763359 1.576241 -1.235897 11 1 0 1.705736 1.972886 0.484847 12 6 0 1.117734 -1.094843 -1.024073 13 1 0 2.145232 -1.458004 -0.934997 14 1 0 0.455240 -1.950880 -0.878058 15 1 0 0.980598 -0.734265 -2.047754 16 1 0 -0.630561 1.044248 -1.191473 17 1 0 -0.690325 1.450581 0.505681 18 5 0 -3.192593 0.270374 -0.031509 19 1 0 -3.373679 1.445367 0.093285 20 1 0 -4.146593 -0.442006 -0.123480 21 1 0 -1.704814 -1.214942 -0.659929 22 1 0 -1.746566 -0.789395 1.013258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1037205 1.4398023 1.4164140 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 312.1875390766 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= 9.94D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262228/Gau-4069.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999961 -0.008821 0.000237 -0.000255 Ang= -1.01 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) = -262.591839822 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000122466 -0.000226052 -0.000021804 2 6 0.000018595 -0.000036504 0.000032703 3 6 -0.000001090 0.000025226 0.000023990 4 6 0.000070975 -0.000018664 0.000044876 5 1 -0.000028882 0.000021592 -0.000008279 6 1 -0.000012826 -0.000002462 -0.000022219 7 1 -0.000003109 -0.000019437 -0.000013038 8 6 -0.000006598 -0.000005734 0.000004836 9 1 -0.000002996 -0.000002179 -0.000004679 10 1 -0.000007711 0.000004537 0.000004639 11 1 0.000006276 0.000005632 -0.000002060 12 6 -0.000099020 -0.000025348 -0.000044658 13 1 0.000027760 0.000015329 0.000001919 14 1 0.000015708 -0.000011007 -0.000006024 15 1 0.000015441 -0.000005278 0.000017710 16 1 0.000003322 0.000002506 -0.000018375 17 1 0.000000726 0.000010886 -0.000009471 18 5 -0.000027331 0.000092599 0.000134936 19 1 0.000081338 0.000039367 -0.000029368 20 1 0.000050048 -0.000014370 -0.000026584 21 1 -0.000028681 0.000046269 -0.000065532 22 1 0.000050522 0.000103094 0.000006482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226052 RMS 0.000048663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139283 RMS 0.000028324 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.51D-05 DEPred=-3.49D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 3.4121D-01 1.9881D-01 Trust test= 1.01D+00 RLast= 6.63D-02 DXMaxT set to 2.03D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00214 0.00240 0.00253 0.00258 0.00289 Eigenvalues --- 0.00524 0.02931 0.03041 0.03610 0.04409 Eigenvalues --- 0.04658 0.04941 0.04964 0.05126 0.05299 Eigenvalues --- 0.05351 0.05422 0.05428 0.05461 0.05490 Eigenvalues --- 0.09125 0.10279 0.12320 0.13038 0.13676 Eigenvalues --- 0.14358 0.14549 0.15945 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16063 0.21866 0.22063 0.22415 Eigenvalues --- 0.23563 0.27637 0.27854 0.28516 0.28623 Eigenvalues --- 0.28805 0.29093 0.32505 0.33693 0.33856 Eigenvalues --- 0.33992 0.34165 0.34241 0.34280 0.34400 Eigenvalues --- 0.34413 0.34444 0.34480 0.34710 0.34889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.67304675D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60089 0.22972 0.21698 -0.04759 Iteration 1 RMS(Cart)= 0.00269190 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90111 0.00000 -0.00013 0.00017 0.00004 2.90115 R2 2.93314 -0.00014 0.00060 -0.00108 -0.00048 2.93265 R3 2.07104 0.00004 -0.00006 0.00017 0.00012 2.07115 R4 2.09436 -0.00006 -0.00010 -0.00008 -0.00018 2.09418 R5 2.92880 -0.00002 -0.00006 0.00002 -0.00004 2.92876 R6 2.07165 -0.00001 0.00001 -0.00003 -0.00001 2.07163 R7 2.07081 -0.00001 0.00002 -0.00006 -0.00003 2.07078 R8 2.90623 0.00003 -0.00011 0.00018 0.00006 2.90629 R9 2.90802 0.00000 0.00002 -0.00000 0.00001 2.90803 R10 2.90721 -0.00003 0.00001 -0.00007 -0.00006 2.90715 R11 2.06640 -0.00003 0.00027 -0.00035 -0.00008 2.06632 R12 2.06732 0.00000 -0.00005 0.00006 0.00001 2.06733 R13 2.06451 0.00001 -0.00013 0.00018 0.00004 2.06455 R14 2.06640 -0.00000 0.00001 -0.00003 -0.00001 2.06639 R15 2.06674 0.00001 -0.00005 0.00008 0.00002 2.06677 R16 2.06674 -0.00001 0.00004 -0.00006 -0.00002 2.06672 R17 2.06627 0.00003 -0.00026 0.00033 0.00007 2.06634 R18 2.06406 0.00001 0.00011 -0.00010 0.00001 2.06407 R19 2.06728 -0.00001 0.00005 -0.00007 -0.00002 2.06726 R20 2.25897 -0.00009 -0.00231 0.00227 -0.00004 2.25893 R21 2.25667 0.00002 -0.00128 0.00150 0.00023 2.25689 A1 2.05545 -0.00000 0.00004 -0.00010 -0.00005 2.05539 A2 1.95698 0.00005 -0.00031 0.00019 -0.00012 1.95685 A3 1.92530 -0.00001 -0.00037 0.00088 0.00051 1.92580 A4 1.93262 -0.00008 0.00055 -0.00153 -0.00099 1.93164 A5 1.76625 0.00006 -0.00019 0.00124 0.00105 1.76730 A6 1.80045 -0.00003 0.00031 -0.00055 -0.00025 1.80020 A7 2.05229 0.00001 -0.00031 0.00039 0.00008 2.05236 A8 1.89483 -0.00003 -0.00002 -0.00046 -0.00048 1.89435 A9 1.89429 0.00001 0.00021 0.00011 0.00032 1.89461 A10 1.88120 0.00000 0.00013 -0.00034 -0.00022 1.88098 A11 1.88720 0.00001 -0.00009 0.00036 0.00027 1.88747 A12 1.84318 0.00000 0.00012 -0.00010 0.00003 1.84320 A13 1.93417 0.00003 0.00011 0.00007 0.00019 1.93435 A14 1.88243 -0.00000 0.00009 -0.00010 -0.00001 1.88242 A15 1.93609 -0.00004 -0.00026 -0.00001 -0.00027 1.93582 A16 1.89962 -0.00002 0.00011 -0.00013 -0.00002 1.89960 A17 1.91172 -0.00000 -0.00000 -0.00002 -0.00002 1.91170 A18 1.89893 0.00003 -0.00005 0.00019 0.00014 1.89907 A19 1.93167 -0.00003 0.00024 -0.00038 -0.00014 1.93154 A20 1.94006 -0.00000 0.00004 -0.00005 -0.00001 1.94004 A21 1.95344 0.00002 -0.00003 0.00018 0.00015 1.95359 A22 1.87883 0.00002 -0.00025 0.00038 0.00013 1.87896 A23 1.87243 0.00001 -0.00027 0.00030 0.00003 1.87246 A24 1.88426 -0.00002 0.00026 -0.00041 -0.00015 1.88411 A25 1.93913 -0.00000 0.00004 -0.00006 -0.00003 1.93910 A26 1.93942 0.00000 0.00001 0.00002 0.00002 1.93944 A27 1.93993 0.00000 -0.00004 0.00004 0.00000 1.93993 A28 1.88086 0.00000 -0.00010 0.00013 0.00003 1.88089 A29 1.88126 0.00000 0.00009 -0.00012 -0.00003 1.88123 A30 1.88062 -0.00000 0.00001 -0.00001 -0.00000 1.88061 A31 1.93113 0.00002 -0.00014 0.00021 0.00007 1.93120 A32 1.95365 -0.00001 -0.00022 0.00018 -0.00004 1.95361 A33 1.93939 0.00001 -0.00007 0.00011 0.00005 1.93944 A34 1.87421 -0.00001 0.00043 -0.00055 -0.00012 1.87409 A35 1.87917 -0.00002 0.00027 -0.00037 -0.00010 1.87906 A36 1.88324 0.00001 -0.00025 0.00038 0.00013 1.88337 A37 2.12324 0.00001 0.00026 -0.00010 0.00019 2.12343 A38 2.09462 -0.00006 0.00102 -0.00123 -0.00018 2.09444 A39 2.06393 0.00005 -0.00143 0.00138 -0.00002 2.06391 D1 3.02801 0.00006 -0.00148 0.00247 0.00099 3.02900 D2 -1.11509 0.00005 -0.00155 0.00191 0.00036 -1.11473 D3 0.88028 0.00004 -0.00131 0.00161 0.00030 0.88058 D4 -0.98212 -0.00000 -0.00094 0.00028 -0.00066 -0.98278 D5 1.15797 -0.00002 -0.00101 -0.00028 -0.00130 1.15668 D6 -3.12985 -0.00003 -0.00077 -0.00058 -0.00135 -3.13119 D7 1.01390 -0.00001 -0.00098 0.00025 -0.00073 1.01318 D8 -3.12919 -0.00003 -0.00105 -0.00032 -0.00136 -3.13055 D9 -1.13383 -0.00004 -0.00080 -0.00062 -0.00142 -1.13524 D10 -0.28372 -0.00001 -0.00009 0.00167 0.00158 -0.28214 D11 2.91582 0.00001 0.00113 0.00045 0.00158 2.91741 D12 -2.56795 -0.00000 -0.00023 0.00305 0.00282 -2.56513 D13 0.63159 0.00001 0.00099 0.00184 0.00283 0.63442 D14 1.81549 0.00003 -0.00067 0.00361 0.00294 1.81843 D15 -1.26816 0.00004 0.00055 0.00240 0.00295 -1.26521 D16 -1.05829 -0.00003 -0.00291 -0.00164 -0.00455 -1.06284 D17 -3.13597 -0.00003 -0.00317 -0.00146 -0.00464 -3.14061 D18 1.06925 -0.00004 -0.00302 -0.00163 -0.00464 1.06460 D19 3.07787 0.00000 -0.00277 -0.00102 -0.00379 3.07408 D20 1.00018 0.00001 -0.00303 -0.00084 -0.00387 0.99631 D21 -1.07778 -0.00000 -0.00287 -0.00100 -0.00387 -1.08166 D22 1.09304 -0.00001 -0.00293 -0.00091 -0.00384 1.08920 D23 -0.98465 -0.00000 -0.00319 -0.00073 -0.00392 -0.98857 D24 -3.06261 -0.00001 -0.00304 -0.00089 -0.00393 -3.06654 D25 -3.07373 -0.00001 0.00063 -0.00045 0.00018 -3.07355 D26 -0.98678 -0.00001 0.00050 -0.00026 0.00024 -0.98654 D27 1.12176 -0.00002 0.00084 -0.00070 0.00014 1.12189 D28 -1.00644 -0.00000 0.00088 -0.00062 0.00027 -1.00617 D29 1.08052 0.00000 0.00075 -0.00043 0.00033 1.08084 D30 -3.09414 -0.00001 0.00109 -0.00087 0.00022 -3.09391 D31 1.06771 0.00002 0.00089 -0.00048 0.00041 1.06812 D32 -3.12852 0.00002 0.00076 -0.00029 0.00047 -3.12804 D33 -1.01998 0.00001 0.00110 -0.00072 0.00037 -1.01961 D34 -3.13994 0.00002 0.00075 -0.00059 0.00016 -3.13978 D35 -1.04590 0.00002 0.00065 -0.00046 0.00019 -1.04571 D36 1.04836 0.00002 0.00064 -0.00043 0.00021 1.04857 D37 1.04369 -0.00001 0.00049 -0.00054 -0.00005 1.04364 D38 3.13772 -0.00001 0.00040 -0.00041 -0.00001 3.13771 D39 -1.05120 -0.00001 0.00038 -0.00039 -0.00000 -1.05120 D40 -1.03846 -0.00001 0.00046 -0.00055 -0.00009 -1.03855 D41 1.05557 -0.00001 0.00037 -0.00042 -0.00006 1.05552 D42 -3.13335 -0.00001 0.00035 -0.00039 -0.00004 -3.13339 D43 3.07368 -0.00000 0.00152 -0.00132 0.00019 3.07388 D44 -1.11979 -0.00001 0.00183 -0.00176 0.00007 -1.11973 D45 0.98710 -0.00000 0.00132 -0.00107 0.00024 0.98734 D46 -1.06891 0.00001 0.00148 -0.00125 0.00023 -1.06868 D47 1.02080 0.00000 0.00179 -0.00169 0.00011 1.02091 D48 3.12770 0.00001 0.00128 -0.00100 0.00028 3.12798 D49 1.00567 0.00000 0.00159 -0.00131 0.00028 1.00595 D50 3.09538 -0.00000 0.00190 -0.00174 0.00016 3.09553 D51 -1.08091 0.00001 0.00139 -0.00106 0.00033 -1.08058 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008884 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-8.071127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003033 0.020543 0.001629 2 6 0 -0.001987 0.005150 1.536772 3 6 0 1.372071 -0.000326 2.253654 4 6 0 2.181906 -1.251509 1.874208 5 1 0 3.120800 -1.287826 2.433484 6 1 0 1.625309 -2.165727 2.100505 7 1 0 2.436159 -1.266341 0.811794 8 6 0 1.112838 -0.017302 3.770432 9 1 0 2.052087 -0.019959 4.330357 10 1 0 0.540837 0.861146 4.082354 11 1 0 0.546356 -0.905557 4.064023 12 6 0 2.179681 1.261094 1.902584 13 1 0 3.118179 1.286524 2.463144 14 1 0 2.432716 1.301159 0.840796 15 1 0 1.620785 2.168451 2.149686 16 1 0 -0.562548 0.876715 1.894452 17 1 0 -0.567916 -0.869329 1.877077 18 5 0 -1.367849 -0.128196 -0.721922 19 1 0 -2.339218 -0.530136 -0.152882 20 1 0 -1.453067 0.105301 -1.890067 21 1 0 0.558858 0.870149 -0.402946 22 1 0 0.547658 -0.856547 -0.392763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535221 0.000000 3 C 2.638742 1.549834 0.000000 4 C 3.146209 2.542134 1.537944 0.000000 5 H 4.169421 3.496809 2.179001 1.093448 0.000000 6 H 3.440430 2.771028 2.185531 1.093986 1.765808 7 H 2.874386 2.843737 2.194091 1.092515 1.760418 8 C 3.930709 2.496513 1.538865 2.502367 2.726458 9 H 4.791977 3.467559 2.185293 2.750679 2.519476 10 H 4.201752 2.739958 2.185687 3.468764 3.740730 11 H 4.202681 2.741726 2.186020 2.754994 3.071245 12 C 3.149101 2.543794 1.538397 2.512765 2.768493 13 H 4.171778 3.497931 2.179166 2.768586 2.574522 14 H 2.876986 2.844609 2.194311 2.765314 3.116561 15 H 3.444480 2.772890 2.185466 3.476618 3.778417 16 H 2.151479 1.096261 2.154293 3.473007 4.306140 17 H 2.151342 1.095809 2.158825 2.776256 3.753845 18 B 1.551893 2.642927 4.046920 4.538997 5.607967 19 H 2.405178 2.933277 4.454860 5.006999 6.088939 20 H 2.385015 3.722753 5.016272 5.405898 6.446251 21 H 1.096007 2.196651 2.911454 3.510150 4.389275 22 H 1.108194 2.183515 2.901085 2.822397 3.846392 6 7 8 9 10 6 H 0.000000 7 H 1.768375 0.000000 8 C 2.768938 3.473444 0.000000 9 H 3.123892 3.752501 1.093486 0.000000 10 H 3.777005 4.337627 1.093687 1.766841 0.000000 11 H 2.570519 3.778692 1.093662 1.767044 1.766807 12 C 3.477011 2.764694 2.502260 2.747992 2.756296 13 H 3.778652 3.115964 2.725868 2.515936 3.073350 14 H 3.775987 2.567666 3.473209 3.750636 3.778957 15 H 4.334460 3.775259 2.768094 3.119373 2.571097 16 H 3.753083 3.841494 2.669361 3.684288 2.450432 17 H 2.557500 3.211996 2.671269 3.688418 3.014485 18 B 4.590929 4.256541 5.132967 6.101902 5.263359 19 H 4.844625 4.927152 5.250913 6.296291 5.307316 20 H 5.527986 4.930267 6.216120 7.141111 6.341669 21 H 4.076902 3.092643 4.302505 5.042438 4.485345 22 H 3.015240 2.277131 4.284385 5.027032 4.793453 11 12 13 14 15 11 H 0.000000 12 C 3.468998 0.000000 13 H 3.739292 1.093459 0.000000 14 H 4.337873 1.092257 1.761275 0.000000 15 H 3.777381 1.093947 1.765854 1.767659 0.000000 16 H 3.018808 2.769049 3.746879 3.203427 2.549641 17 H 2.454719 3.476873 4.310276 3.845607 3.754043 18 B 5.212844 4.626352 5.680716 4.350797 4.738423 19 H 5.123453 5.277679 6.318784 5.206956 5.316561 20 H 6.361659 5.377445 6.421996 4.897652 5.479485 21 H 4.806984 2.845237 3.864967 2.289979 3.054375 22 H 4.457056 3.523709 4.399607 3.119424 4.094663 16 17 18 19 20 16 H 0.000000 17 H 1.746139 0.000000 18 B 2.916122 2.818505 0.000000 19 H 3.054073 2.715382 1.195374 0.000000 20 H 3.963671 3.990585 1.194297 2.051062 0.000000 21 H 2.556488 3.081219 2.193317 3.228339 2.616173 22 H 3.077029 2.529199 2.075574 2.915157 2.677680 21 22 21 H 0.000000 22 H 1.726762 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 -1.766676 -0.341630 -0.000255 2 6 0 -0.575810 0.609477 -0.185010 3 6 0 0.846820 0.022508 -0.001768 4 6 0 1.033084 -0.525210 1.423216 5 1 0 2.058224 -0.875735 1.571033 6 1 0 0.835322 0.247325 2.172139 7 1 0 0.369158 -1.368772 1.626180 8 6 0 1.859216 1.157954 -0.233981 9 1 0 2.885899 0.799646 -0.118882 10 1 0 1.761582 1.573186 -1.241056 11 1 0 1.708037 1.973367 0.479000 12 6 0 1.114571 -1.097144 -1.022237 13 1 0 2.141955 -1.461104 -0.934659 14 1 0 0.451692 -1.952320 -0.872934 15 1 0 0.975634 -0.738587 -2.046372 16 1 0 -0.630906 1.046008 -1.189098 17 1 0 -0.690077 1.450090 0.508612 18 5 0 -3.192386 0.270565 -0.030962 19 1 0 -3.373567 1.445535 0.093693 20 1 0 -4.146439 -0.441995 -0.122534 21 1 0 -1.705404 -1.213061 -0.662136 22 1 0 -1.746413 -0.792133 1.012035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1036196 1.4398697 1.4164717 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 312.1899548061 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= 9.94D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262228/Gau-4069.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000834 -0.000402 0.000119 Ang= 0.11 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) = -262.591840556 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 -0.000016452 -0.000185544 0.000029623 2 6 0.000024468 0.000023191 0.000006433 3 6 -0.000011980 0.000032363 0.000003512 4 6 0.000020156 -0.000015955 0.000011542 5 1 -0.000002891 0.000009090 -0.000004743 6 1 -0.000004580 0.000005216 -0.000009087 7 1 -0.000014055 -0.000003329 -0.000014308 8 6 0.000002048 -0.000005139 -0.000001847 9 1 -0.000000091 -0.000005450 -0.000000042 10 1 0.000002518 -0.000003058 -0.000000704 11 1 -0.000002353 -0.000001668 -0.000001610 12 6 -0.000031618 -0.000018897 -0.000007615 13 1 0.000006061 0.000008781 0.000003910 14 1 0.000012228 -0.000005079 0.000011136 15 1 0.000006382 0.000004471 0.000007543 16 1 -0.000010031 0.000001080 -0.000006168 17 1 0.000005126 0.000000488 -0.000006179 18 5 -0.000129185 0.000018609 0.000014563 19 1 0.000061106 0.000052736 -0.000025820 20 1 0.000045394 -0.000011264 0.000024102 21 1 -0.000022041 0.000028585 -0.000041424 22 1 0.000059789 0.000070773 0.000007183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185544 RMS 0.000034927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079293 RMS 0.000017563 Search for a local minimum. Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.34D-07 DEPred=-8.07D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 1.44D-02 DXMaxT set to 2.03D-01 ITU= 0 1 -1 0 1 0 Eigenvalues --- 0.00176 0.00241 0.00253 0.00275 0.00374 Eigenvalues --- 0.00466 0.02455 0.03288 0.03654 0.04407 Eigenvalues --- 0.04660 0.04914 0.04951 0.05172 0.05316 Eigenvalues --- 0.05349 0.05422 0.05428 0.05464 0.05492 Eigenvalues --- 0.09103 0.10217 0.12208 0.12694 0.13240 Eigenvalues --- 0.14547 0.15095 0.15818 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16043 0.16260 0.21819 0.22078 0.22319 Eigenvalues --- 0.24142 0.27635 0.28514 0.28566 0.28672 Eigenvalues --- 0.28839 0.29621 0.32374 0.33674 0.33875 Eigenvalues --- 0.34018 0.34163 0.34247 0.34297 0.34401 Eigenvalues --- 0.34415 0.34452 0.34489 0.34733 0.34918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.27448947D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09893 -0.51088 -0.31477 -0.19151 -0.08177 Iteration 1 RMS(Cart)= 0.00159085 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90115 -0.00001 0.00020 -0.00022 -0.00002 2.90112 R2 2.93265 0.00001 -0.00109 0.00081 -0.00028 2.93238 R3 2.07115 0.00003 0.00021 0.00002 0.00024 2.07139 R4 2.09418 -0.00003 -0.00017 -0.00012 -0.00029 2.09390 R5 2.92876 -0.00002 0.00007 -0.00018 -0.00011 2.92865 R6 2.07163 0.00000 -0.00002 0.00004 0.00002 2.07165 R7 2.07078 -0.00001 -0.00006 0.00001 -0.00005 2.07073 R8 2.90629 0.00001 0.00013 -0.00005 0.00008 2.90637 R9 2.90803 -0.00000 0.00000 -0.00001 -0.00001 2.90803 R10 2.90715 -0.00002 -0.00001 -0.00011 -0.00012 2.90703 R11 2.06632 -0.00001 -0.00034 0.00025 -0.00009 2.06623 R12 2.06733 -0.00000 0.00006 -0.00006 -0.00000 2.06733 R13 2.06455 0.00001 0.00019 -0.00012 0.00008 2.06463 R14 2.06639 0.00000 -0.00002 0.00002 -0.00001 2.06638 R15 2.06677 -0.00000 0.00008 -0.00007 0.00001 2.06678 R16 2.06672 0.00000 -0.00006 0.00004 -0.00001 2.06671 R17 2.06634 0.00001 0.00032 -0.00023 0.00009 2.06643 R18 2.06407 -0.00001 -0.00011 0.00009 -0.00002 2.06405 R19 2.06726 0.00000 -0.00006 0.00005 -0.00001 2.06725 R20 2.25893 -0.00008 0.00275 -0.00305 -0.00030 2.25863 R21 2.25689 -0.00003 0.00172 -0.00161 0.00012 2.25701 A1 2.05539 0.00000 -0.00025 0.00023 -0.00002 2.05537 A2 1.95685 0.00004 -0.00004 -0.00019 -0.00024 1.95662 A3 1.92580 -0.00002 0.00104 -0.00031 0.00073 1.92653 A4 1.93164 -0.00006 -0.00174 -0.00004 -0.00178 1.92986 A5 1.76730 0.00006 0.00176 0.00041 0.00217 1.76947 A6 1.80020 -0.00002 -0.00053 -0.00010 -0.00063 1.79957 A7 2.05236 -0.00000 0.00042 -0.00039 0.00003 2.05240 A8 1.89435 0.00000 -0.00059 0.00032 -0.00027 1.89408 A9 1.89461 -0.00001 0.00025 -0.00023 0.00003 1.89464 A10 1.88098 0.00001 -0.00036 0.00050 0.00014 1.88112 A11 1.88747 -0.00000 0.00031 -0.00029 0.00003 1.88750 A12 1.84320 0.00000 -0.00009 0.00014 0.00005 1.84325 A13 1.93435 -0.00002 0.00007 -0.00016 -0.00009 1.93427 A14 1.88242 0.00000 -0.00013 0.00019 0.00006 1.88248 A15 1.93582 0.00001 0.00006 -0.00015 -0.00010 1.93573 A16 1.89960 0.00001 -0.00017 0.00015 -0.00002 1.89958 A17 1.91170 0.00000 -0.00003 -0.00000 -0.00004 1.91166 A18 1.89907 -0.00001 0.00020 -0.00002 0.00019 1.89926 A19 1.93154 -0.00000 -0.00036 0.00030 -0.00006 1.93148 A20 1.94004 -0.00000 -0.00001 -0.00005 -0.00006 1.93999 A21 1.95359 -0.00001 0.00027 -0.00023 0.00004 1.95363 A22 1.87896 0.00001 0.00032 -0.00009 0.00023 1.87919 A23 1.87246 0.00001 0.00018 -0.00008 0.00010 1.87256 A24 1.88411 -0.00000 -0.00038 0.00014 -0.00023 1.88388 A25 1.93910 0.00000 -0.00006 0.00005 -0.00001 1.93909 A26 1.93944 0.00000 0.00000 0.00001 0.00002 1.93946 A27 1.93993 -0.00000 0.00005 -0.00007 -0.00002 1.93991 A28 1.88089 0.00000 0.00015 -0.00009 0.00005 1.88094 A29 1.88123 0.00000 -0.00013 0.00010 -0.00004 1.88120 A30 1.88061 0.00000 -0.00001 0.00001 -0.00000 1.88061 A31 1.93120 0.00001 0.00018 -0.00013 0.00005 1.93125 A32 1.95361 0.00000 0.00012 -0.00014 -0.00002 1.95359 A33 1.93944 0.00001 0.00008 0.00004 0.00012 1.93956 A34 1.87409 -0.00001 -0.00045 0.00028 -0.00017 1.87391 A35 1.87906 -0.00001 -0.00031 0.00013 -0.00018 1.87888 A36 1.88337 0.00000 0.00035 -0.00014 0.00020 1.88358 A37 2.12343 0.00002 0.00027 0.00024 0.00047 2.12390 A38 2.09444 -0.00006 -0.00085 0.00034 -0.00054 2.09391 A39 2.06391 0.00004 0.00061 -0.00049 0.00009 2.06400 D1 3.02900 0.00003 0.00039 0.00027 0.00066 3.02966 D2 -1.11473 0.00004 -0.00028 0.00092 0.00065 -1.11408 D3 0.88058 0.00004 -0.00055 0.00114 0.00058 0.88116 D4 -0.98278 -0.00002 -0.00250 0.00024 -0.00226 -0.98504 D5 1.15668 -0.00000 -0.00317 0.00089 -0.00228 1.15440 D6 -3.13119 -0.00001 -0.00345 0.00111 -0.00234 -3.13354 D7 1.01318 -0.00003 -0.00254 -0.00019 -0.00273 1.01045 D8 -3.13055 -0.00002 -0.00321 0.00046 -0.00274 -3.13330 D9 -1.13524 -0.00002 -0.00348 0.00068 -0.00281 -1.13805 D10 -0.28214 0.00001 0.00141 0.00322 0.00463 -0.27751 D11 2.91741 0.00000 0.00275 0.00133 0.00408 2.92149 D12 -2.56513 0.00001 0.00349 0.00332 0.00681 -2.55831 D13 0.63442 0.00001 0.00484 0.00143 0.00627 0.64069 D14 1.81843 0.00003 0.00386 0.00325 0.00711 1.82554 D15 -1.26521 0.00002 0.00520 0.00136 0.00657 -1.25864 D16 -1.06284 0.00001 -0.00225 0.00138 -0.00087 -1.06371 D17 -3.14061 0.00001 -0.00201 0.00117 -0.00084 -3.14144 D18 1.06460 0.00001 -0.00221 0.00116 -0.00104 1.06356 D19 3.07408 0.00000 -0.00147 0.00082 -0.00065 3.07343 D20 0.99631 0.00001 -0.00122 0.00061 -0.00062 0.99570 D21 -1.08166 0.00000 -0.00142 0.00060 -0.00082 -1.08248 D22 1.08920 -0.00000 -0.00134 0.00055 -0.00079 1.08840 D23 -0.98857 0.00000 -0.00110 0.00034 -0.00076 -0.98933 D24 -3.06654 -0.00000 -0.00130 0.00033 -0.00096 -3.06751 D25 -3.07355 -0.00000 -0.00049 -0.00091 -0.00141 -3.07496 D26 -0.98654 0.00001 -0.00034 -0.00086 -0.00120 -0.98774 D27 1.12189 -0.00001 -0.00065 -0.00087 -0.00152 1.12038 D28 -1.00617 -0.00000 -0.00072 -0.00068 -0.00139 -1.00757 D29 1.08084 0.00000 -0.00057 -0.00062 -0.00119 1.07966 D30 -3.09391 -0.00001 -0.00087 -0.00063 -0.00150 -3.09542 D31 1.06812 -0.00001 -0.00059 -0.00061 -0.00120 1.06692 D32 -3.12804 0.00000 -0.00044 -0.00056 -0.00099 -3.12904 D33 -1.01961 -0.00001 -0.00074 -0.00057 -0.00131 -1.02093 D34 -3.13978 -0.00001 -0.00086 -0.00010 -0.00095 -3.14074 D35 -1.04571 -0.00001 -0.00071 -0.00017 -0.00088 -1.04659 D36 1.04857 -0.00001 -0.00068 -0.00020 -0.00089 1.04768 D37 1.04364 0.00000 -0.00077 -0.00011 -0.00087 1.04276 D38 3.13771 0.00000 -0.00062 -0.00018 -0.00080 3.13691 D39 -1.05120 0.00000 -0.00059 -0.00021 -0.00081 -1.05200 D40 -1.03855 0.00000 -0.00075 -0.00018 -0.00093 -1.03948 D41 1.05552 0.00000 -0.00060 -0.00025 -0.00085 1.05466 D42 -3.13339 0.00000 -0.00058 -0.00028 -0.00086 -3.13425 D43 3.07388 0.00001 -0.00154 0.00094 -0.00060 3.07327 D44 -1.11973 -0.00000 -0.00191 0.00110 -0.00081 -1.12053 D45 0.98734 0.00001 -0.00132 0.00084 -0.00048 0.98686 D46 -1.06868 -0.00001 -0.00144 0.00064 -0.00080 -1.06948 D47 1.02091 -0.00001 -0.00180 0.00080 -0.00101 1.01990 D48 3.12798 -0.00000 -0.00122 0.00054 -0.00068 3.12730 D49 1.00595 -0.00000 -0.00154 0.00080 -0.00074 1.00521 D50 3.09553 -0.00001 -0.00190 0.00096 -0.00094 3.09459 D51 -1.08058 0.00000 -0.00132 0.00071 -0.00061 -1.08120 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008568 0.001800 NO RMS Displacement 0.001591 0.001200 NO Predicted change in Energy=-6.308946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003049 0.020478 0.001765 2 6 0 -0.001976 0.004289 1.536887 3 6 0 1.372018 -0.000644 2.253765 4 6 0 2.182111 -1.251786 1.874562 5 1 0 3.121622 -1.286997 2.432779 6 1 0 1.626143 -2.166048 2.102216 7 1 0 2.435062 -1.267589 0.811810 8 6 0 1.112860 -0.017354 3.770554 9 1 0 2.052140 -0.020597 4.330416 10 1 0 0.541389 0.861449 4.082462 11 1 0 0.545871 -0.905255 4.064213 12 6 0 2.179256 1.260777 1.902122 13 1 0 3.117537 1.287054 2.463101 14 1 0 2.432929 1.300009 0.840466 15 1 0 1.620036 2.168166 2.148341 16 1 0 -0.563155 0.875390 1.894751 17 1 0 -0.567370 -0.870671 1.876763 18 5 0 -1.367765 -0.127882 -0.721739 19 1 0 -2.340393 -0.525602 -0.152221 20 1 0 -1.451512 0.102342 -1.890702 21 1 0 0.556474 0.872113 -0.402165 22 1 0 0.550397 -0.854166 -0.393778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535208 0.000000 3 C 2.638704 1.549773 0.000000 4 C 3.146577 2.542043 1.537986 0.000000 5 H 4.169279 3.496699 2.178959 1.093402 0.000000 6 H 3.441955 2.771413 2.185525 1.093985 1.765916 7 H 2.873965 2.842986 2.194185 1.092555 1.760478 8 C 3.930707 2.496517 1.538861 2.502380 2.727042 9 H 4.791942 3.467537 2.185279 2.750261 2.519640 10 H 4.201873 2.740423 2.185699 3.468797 3.740972 11 H 4.202592 2.741310 2.185993 2.755347 3.072750 12 C 3.148358 2.543606 1.538333 2.512716 2.767816 13 H 4.171384 3.497816 2.179179 2.768954 2.574232 14 H 2.876562 2.844759 2.194229 2.764763 3.114861 15 H 3.443074 2.772573 2.185490 3.476630 3.778071 16 H 2.151277 1.096269 2.154349 3.473006 4.306155 17 H 2.151331 1.095783 2.158773 2.775770 3.753817 18 B 1.551746 2.642771 4.046754 4.539334 5.607952 19 H 2.405222 2.932928 4.454924 5.008816 6.090612 20 H 2.384571 3.722786 5.015928 5.405006 6.444867 21 H 1.096133 2.196567 2.912178 3.512425 4.390746 22 H 1.108043 2.183926 2.900525 2.822403 3.845513 6 7 8 9 10 6 H 0.000000 7 H 1.768255 0.000000 8 C 2.768338 3.473540 0.000000 9 H 3.122388 3.752627 1.093482 0.000000 10 H 3.776745 4.337737 1.093691 1.766877 0.000000 11 H 2.570217 3.778684 1.093654 1.767012 1.766804 12 C 3.476938 2.765295 2.502371 2.748579 2.756075 13 H 3.778677 3.117488 2.725738 2.516324 3.072459 14 H 3.775773 2.567759 3.473247 3.750833 3.778993 15 H 4.334464 3.775580 2.768629 3.120713 2.571344 16 H 3.753187 3.841150 2.669205 3.684430 2.450773 17 H 2.557406 3.210338 2.671659 3.688477 3.015741 18 B 4.592638 4.255843 5.132875 6.101764 5.263458 19 H 4.848397 4.927969 5.250851 6.296301 5.306705 20 H 5.528196 4.928057 6.216121 7.140938 6.342443 21 H 4.080017 3.095344 4.302593 5.042942 4.484665 22 H 3.017988 2.275154 4.284657 5.026737 4.793761 11 12 13 14 15 11 H 0.000000 12 C 3.469046 0.000000 13 H 3.739417 1.093507 0.000000 14 H 4.337824 1.092246 1.761192 0.000000 15 H 3.777607 1.093941 1.765770 1.767775 0.000000 16 H 3.017814 2.769367 3.746996 3.204424 2.549883 17 H 2.454677 3.476732 4.310232 3.845458 3.754068 18 B 5.212643 4.625405 5.680068 4.350244 4.736681 19 H 5.123765 5.276239 6.317802 5.206043 5.313565 20 H 6.361274 5.376799 6.421476 4.897200 5.478678 21 H 4.807045 2.845034 3.865355 2.290919 3.052213 22 H 4.458286 3.520984 4.397362 3.115727 4.091576 16 17 18 19 20 16 H 0.000000 17 H 1.746159 0.000000 18 B 2.915471 2.818613 0.000000 19 H 3.051466 2.716516 1.195215 0.000000 20 H 3.964396 3.990270 1.194358 2.051034 0.000000 21 H 2.555270 3.081206 2.191988 3.226130 2.615396 22 H 3.077130 2.530817 2.077111 2.919413 2.676439 21 22 21 H 0.000000 22 H 1.726310 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 -1.766641 -0.341408 -0.000519 2 6 0 -0.575733 0.610032 -0.183180 3 6 0 0.846845 0.022529 -0.001768 4 6 0 1.033719 -0.527626 1.422244 5 1 0 2.058450 -0.879878 1.568436 6 1 0 0.837653 0.244064 2.172481 7 1 0 0.368642 -1.370458 1.624688 8 6 0 1.859371 1.158141 -0.232566 9 1 0 2.885999 0.799608 -0.117706 10 1 0 1.761891 1.574563 -1.239169 11 1 0 1.708179 1.972725 0.481348 12 6 0 1.113573 -1.095531 -1.024151 13 1 0 2.141145 -1.459521 -0.938325 14 1 0 0.451122 -1.951086 -0.875202 15 1 0 0.973559 -0.735571 -2.047640 16 1 0 -0.631264 1.048921 -1.186224 17 1 0 -0.689764 1.448950 0.512489 18 5 0 -3.192183 0.270853 -0.030251 19 1 0 -3.373535 1.445888 0.091984 20 1 0 -4.146118 -0.442298 -0.119217 21 1 0 -1.706553 -1.210043 -0.666379 22 1 0 -1.745297 -0.796943 1.009328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1036475 1.4399893 1.4165544 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 312.1956947976 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= 9.93D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262228/Gau-4069.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000830 -0.000111 0.000057 Ang= -0.10 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) = -262.591841609 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 0.000083449 -0.000087879 0.000054365 2 6 0.000009272 0.000034368 -0.000028571 3 6 -0.000013773 0.000003281 -0.000013343 4 6 -0.000019576 -0.000007360 -0.000027053 5 1 0.000017036 -0.000009373 0.000007812 6 1 0.000004341 0.000004542 0.000007716 7 1 -0.000002283 0.000013575 0.000015104 8 6 0.000010525 0.000002396 -0.000007902 9 1 0.000001866 0.000002015 0.000003757 10 1 0.000005413 -0.000005023 -0.000001676 11 1 -0.000004738 -0.000005440 -0.000001803 12 6 0.000040480 -0.000002019 0.000033693 13 1 -0.000015374 -0.000001758 -0.000003242 14 1 -0.000003916 0.000007102 0.000002050 15 1 -0.000005868 0.000005699 -0.000006228 16 1 -0.000010193 -0.000010855 0.000010988 17 1 -0.000002836 -0.000014131 0.000005218 18 5 -0.000139313 -0.000036461 -0.000096860 19 1 -0.000005691 0.000043619 0.000004099 20 1 0.000028362 -0.000002617 0.000047510 21 1 -0.000003486 0.000020232 -0.000018256 22 1 0.000026302 0.000046084 0.000012619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139313 RMS 0.000031429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123618 RMS 0.000017510 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.05D-06 DEPred=-6.31D-07 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 3.4121D-01 5.2059D-02 Trust test= 1.67D+00 RLast= 1.74D-02 DXMaxT set to 2.03D-01 ITU= 1 0 1 -1 0 1 0 Eigenvalues --- 0.00110 0.00242 0.00253 0.00272 0.00291 Eigenvalues --- 0.00435 0.02284 0.03302 0.03831 0.04490 Eigenvalues --- 0.04674 0.04881 0.04972 0.05215 0.05323 Eigenvalues --- 0.05382 0.05424 0.05442 0.05474 0.05492 Eigenvalues --- 0.09148 0.10217 0.11804 0.12660 0.13245 Eigenvalues --- 0.14549 0.15103 0.15792 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16048 0.16453 0.21835 0.22067 0.22585 Eigenvalues --- 0.23922 0.27804 0.28517 0.28620 0.28832 Eigenvalues --- 0.29128 0.32297 0.33047 0.33676 0.33983 Eigenvalues --- 0.34053 0.34229 0.34252 0.34315 0.34402 Eigenvalues --- 0.34448 0.34483 0.34712 0.34755 0.37836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.85546141D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29641 -0.42379 -0.57865 -0.17677 -0.12066 RFO-DIIS coefs: 0.00346 Iteration 1 RMS(Cart)= 0.00284624 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90112 -0.00000 0.00009 -0.00009 -0.00000 2.90112 R2 2.93238 0.00012 -0.00118 0.00104 -0.00015 2.93223 R3 2.07139 0.00002 0.00045 -0.00005 0.00040 2.07179 R4 2.09390 -0.00003 -0.00046 -0.00006 -0.00052 2.09337 R5 2.92865 0.00002 -0.00014 0.00008 -0.00006 2.92859 R6 2.07165 0.00000 -0.00000 0.00001 0.00001 2.07165 R7 2.07073 0.00001 -0.00011 0.00008 -0.00003 2.07070 R8 2.90637 -0.00000 0.00023 -0.00012 0.00011 2.90649 R9 2.90803 -0.00001 -0.00001 -0.00003 -0.00004 2.90799 R10 2.90703 0.00001 -0.00021 0.00010 -0.00012 2.90691 R11 2.06623 0.00002 -0.00037 0.00027 -0.00009 2.06614 R12 2.06733 -0.00000 0.00004 -0.00004 -0.00000 2.06733 R13 2.06463 -0.00002 0.00023 -0.00017 0.00006 2.06469 R14 2.06638 0.00000 -0.00003 0.00002 -0.00000 2.06638 R15 2.06678 -0.00001 0.00007 -0.00006 0.00001 2.06678 R16 2.06671 0.00001 -0.00006 0.00005 -0.00001 2.06669 R17 2.06643 -0.00001 0.00036 -0.00026 0.00010 2.06653 R18 2.06405 -0.00000 -0.00009 0.00007 -0.00003 2.06402 R19 2.06725 0.00001 -0.00007 0.00006 -0.00001 2.06724 R20 2.25863 -0.00001 0.00123 -0.00139 -0.00016 2.25847 R21 2.25701 -0.00005 0.00126 -0.00111 0.00015 2.25716 A1 2.05537 0.00000 -0.00012 0.00007 -0.00006 2.05531 A2 1.95662 0.00002 -0.00022 -0.00015 -0.00038 1.95624 A3 1.92653 -0.00002 0.00165 -0.00051 0.00114 1.92767 A4 1.92986 -0.00003 -0.00356 0.00059 -0.00297 1.92689 A5 1.76947 0.00003 0.00391 -0.00027 0.00364 1.77311 A6 1.79957 -0.00001 -0.00124 0.00024 -0.00100 1.79857 A7 2.05240 0.00001 0.00032 -0.00012 0.00019 2.05259 A8 1.89408 0.00001 -0.00076 0.00038 -0.00038 1.89370 A9 1.89464 -0.00001 0.00018 -0.00011 0.00007 1.89471 A10 1.88112 -0.00000 -0.00010 0.00020 0.00010 1.88122 A11 1.88750 -0.00001 0.00033 -0.00030 0.00002 1.88752 A12 1.84325 -0.00000 0.00000 -0.00003 -0.00003 1.84322 A13 1.93427 -0.00001 -0.00003 0.00001 -0.00002 1.93425 A14 1.88248 0.00000 0.00000 0.00004 0.00004 1.88252 A15 1.93573 0.00002 -0.00018 0.00016 -0.00002 1.93571 A16 1.89958 0.00000 -0.00012 -0.00000 -0.00012 1.89946 A17 1.91166 0.00000 -0.00007 0.00004 -0.00003 1.91163 A18 1.89926 -0.00001 0.00040 -0.00025 0.00015 1.89941 A19 1.93148 0.00001 -0.00036 0.00028 -0.00008 1.93139 A20 1.93999 -0.00000 -0.00011 0.00004 -0.00007 1.93991 A21 1.95363 -0.00002 0.00020 -0.00014 0.00007 1.95370 A22 1.87919 -0.00001 0.00057 -0.00032 0.00025 1.87944 A23 1.87256 -0.00000 0.00034 -0.00024 0.00009 1.87265 A24 1.88388 0.00001 -0.00061 0.00037 -0.00024 1.88364 A25 1.93909 0.00000 -0.00006 0.00006 0.00000 1.93909 A26 1.93946 -0.00000 0.00004 -0.00003 0.00001 1.93947 A27 1.93991 -0.00000 -0.00000 -0.00004 -0.00004 1.93987 A28 1.88094 -0.00000 0.00017 -0.00011 0.00006 1.88100 A29 1.88120 0.00000 -0.00013 0.00010 -0.00003 1.88117 A30 1.88061 0.00000 -0.00001 0.00001 0.00000 1.88062 A31 1.93125 -0.00000 0.00022 -0.00013 0.00009 1.93134 A32 1.95359 0.00001 0.00008 -0.00011 -0.00002 1.95356 A33 1.93956 0.00000 0.00024 -0.00010 0.00014 1.93969 A34 1.87391 0.00000 -0.00062 0.00041 -0.00021 1.87371 A35 1.87888 0.00000 -0.00050 0.00028 -0.00022 1.87866 A36 1.88358 -0.00001 0.00054 -0.00033 0.00021 1.88379 A37 2.12390 0.00002 0.00061 0.00028 0.00087 2.12477 A38 2.09391 -0.00004 -0.00155 0.00068 -0.00089 2.09302 A39 2.06400 0.00002 0.00102 -0.00090 0.00010 2.06410 D1 3.02966 0.00001 0.00261 -0.00054 0.00206 3.03173 D2 -1.11408 0.00002 0.00208 -0.00005 0.00202 -1.11206 D3 0.88116 0.00002 0.00178 0.00005 0.00183 0.88299 D4 -0.98504 -0.00001 -0.00305 0.00026 -0.00279 -0.98783 D5 1.15440 0.00001 -0.00358 0.00074 -0.00283 1.15157 D6 -3.13354 0.00000 -0.00388 0.00085 -0.00303 -3.13657 D7 1.01045 -0.00002 -0.00370 0.00015 -0.00355 1.00690 D8 -3.13330 -0.00001 -0.00423 0.00063 -0.00359 -3.13689 D9 -1.13805 -0.00001 -0.00452 0.00074 -0.00379 -1.14184 D10 -0.27751 0.00003 0.00693 0.00225 0.00918 -0.26833 D11 2.92149 -0.00000 0.00652 0.00090 0.00742 2.92891 D12 -2.55831 0.00003 0.01100 0.00180 0.01280 -2.54552 D13 0.64069 -0.00000 0.01059 0.00045 0.01104 0.65172 D14 1.82554 0.00003 0.01178 0.00146 0.01324 1.83878 D15 -1.25864 0.00000 0.01137 0.00011 0.01148 -1.24716 D16 -1.06371 0.00001 -0.00314 0.00126 -0.00188 -1.06559 D17 -3.14144 0.00001 -0.00298 0.00124 -0.00174 3.14000 D18 1.06356 0.00002 -0.00337 0.00143 -0.00194 1.06162 D19 3.07343 -0.00001 -0.00227 0.00068 -0.00159 3.07184 D20 0.99570 -0.00001 -0.00211 0.00066 -0.00146 0.99424 D21 -1.08248 0.00000 -0.00250 0.00084 -0.00166 -1.08414 D22 1.08840 0.00000 -0.00239 0.00077 -0.00162 1.08678 D23 -0.98933 0.00000 -0.00223 0.00075 -0.00148 -0.99081 D24 -3.06751 0.00001 -0.00262 0.00093 -0.00168 -3.06919 D25 -3.07496 0.00001 -0.00210 0.00111 -0.00099 -3.07595 D26 -0.98774 0.00001 -0.00170 0.00092 -0.00078 -0.98852 D27 1.12038 0.00001 -0.00242 0.00132 -0.00110 1.11928 D28 -1.00757 0.00000 -0.00219 0.00116 -0.00103 -1.00860 D29 1.07966 0.00000 -0.00178 0.00096 -0.00082 1.07883 D30 -3.09542 0.00001 -0.00250 0.00137 -0.00114 -3.09655 D31 1.06692 -0.00001 -0.00182 0.00088 -0.00094 1.06598 D32 -3.12904 -0.00001 -0.00141 0.00068 -0.00073 -3.12977 D33 -1.02093 -0.00001 -0.00213 0.00109 -0.00104 -1.02197 D34 -3.14074 -0.00001 -0.00163 0.00046 -0.00116 3.14129 D35 -1.04659 -0.00001 -0.00143 0.00035 -0.00109 -1.04768 D36 1.04768 -0.00001 -0.00142 0.00032 -0.00110 1.04658 D37 1.04276 0.00000 -0.00153 0.00044 -0.00109 1.04167 D38 3.13691 0.00000 -0.00134 0.00032 -0.00101 3.13589 D39 -1.05200 0.00000 -0.00132 0.00029 -0.00103 -1.05303 D40 -1.03948 0.00001 -0.00161 0.00054 -0.00107 -1.04056 D41 1.05466 0.00001 -0.00142 0.00042 -0.00100 1.05367 D42 -3.13425 0.00001 -0.00140 0.00039 -0.00101 -3.13526 D43 3.07327 0.00000 -0.00167 0.00064 -0.00104 3.07224 D44 -1.12053 0.00000 -0.00226 0.00100 -0.00125 -1.12179 D45 0.98686 -0.00000 -0.00134 0.00044 -0.00090 0.98596 D46 -1.06948 -0.00000 -0.00187 0.00078 -0.00109 -1.07057 D47 1.01990 0.00000 -0.00245 0.00114 -0.00131 1.01859 D48 3.12730 -0.00000 -0.00154 0.00058 -0.00096 3.12634 D49 1.00521 -0.00000 -0.00182 0.00065 -0.00117 1.00405 D50 3.09459 -0.00000 -0.00240 0.00102 -0.00138 3.09321 D51 -1.08120 -0.00000 -0.00149 0.00045 -0.00104 -1.08223 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.018800 0.001800 NO RMS Displacement 0.002846 0.001200 NO Predicted change in Energy=-8.065904D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003186 0.020022 0.001794 2 6 0 -0.001866 0.002304 1.536898 3 6 0 1.372070 -0.001306 2.253826 4 6 0 2.182958 -1.252258 1.875459 5 1 0 3.122865 -1.285936 2.433007 6 1 0 1.627792 -2.166671 2.104454 7 1 0 2.435056 -1.269221 0.812488 8 6 0 1.112916 -0.017365 3.770604 9 1 0 2.052195 -0.020852 4.330461 10 1 0 0.541789 0.861774 4.082209 11 1 0 0.545573 -0.904937 4.064541 12 6 0 2.178533 1.260292 1.901308 13 1 0 3.116363 1.288152 2.463068 14 1 0 2.433286 1.298254 0.839879 15 1 0 1.618507 2.167604 2.145950 16 1 0 -0.564326 0.872353 1.895319 17 1 0 -0.566095 -0.873669 1.876052 18 5 0 -1.368082 -0.126827 -0.721514 19 1 0 -2.343474 -0.515653 -0.150761 20 1 0 -1.449321 0.097501 -1.891879 21 1 0 0.552833 0.874739 -0.401037 22 1 0 0.554239 -0.850825 -0.395757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535207 0.000000 3 C 2.638832 1.549741 0.000000 4 C 3.147784 2.542048 1.538046 0.000000 5 H 4.169955 3.496644 2.178914 1.093352 0.000000 6 H 3.444255 2.771706 2.185523 1.093982 1.766036 7 H 2.874786 2.842558 2.194311 1.092588 1.760524 8 C 3.930778 2.496511 1.538842 2.502305 2.727331 9 H 4.792037 3.467520 2.185261 2.749635 2.519346 10 H 4.201825 2.740959 2.185694 3.468763 3.740919 11 H 4.202690 2.740758 2.185941 2.755675 3.074004 12 C 3.147431 2.543515 1.538272 2.512687 2.767263 13 H 4.171044 3.497792 2.179230 2.769515 2.574273 14 H 2.876223 2.845222 2.194147 2.764091 3.113136 15 H 3.440844 2.772198 2.185529 3.476670 3.777888 16 H 2.150996 1.096272 2.154399 3.473031 4.306124 17 H 2.151370 1.095768 2.158752 2.775000 3.753477 18 B 1.551670 2.642659 4.046830 4.541008 5.609201 19 H 2.405653 2.932507 4.455542 5.013655 6.095084 20 H 2.383968 3.722996 5.015663 5.404456 6.443867 21 H 1.096344 2.196458 2.913228 3.516228 4.393790 22 H 1.107766 2.184546 2.900142 2.823526 3.845656 6 7 8 9 10 6 H 0.000000 7 H 1.768125 0.000000 8 C 2.767792 3.473564 0.000000 9 H 3.120860 3.752484 1.093480 0.000000 10 H 3.776559 4.337819 1.093695 1.766914 0.000000 11 H 2.570042 3.778716 1.093646 1.766984 1.766804 12 C 3.476874 2.765821 2.502442 2.749195 2.755735 13 H 3.778922 3.119094 2.725404 2.516565 3.071130 14 H 3.775403 2.567621 3.473238 3.750924 3.779018 15 H 4.334484 3.775796 2.769335 3.122421 2.571695 16 H 3.752970 3.841244 2.668601 3.684279 2.450733 17 H 2.556787 3.208509 2.672389 3.688748 3.017664 18 B 4.595902 4.257004 5.132880 6.101801 5.263145 19 H 4.856213 4.932551 5.250907 6.296672 5.304723 20 H 5.528632 4.926450 6.216266 7.140878 6.343371 21 H 4.084506 3.100318 4.302573 5.043534 4.483278 22 H 3.022420 2.274287 4.285481 5.026914 4.794302 11 12 13 14 15 11 H 0.000000 12 C 3.469057 0.000000 13 H 3.739428 1.093561 0.000000 14 H 4.337737 1.092232 1.761090 0.000000 15 H 3.777922 1.093935 1.765664 1.767896 0.000000 16 H 3.015984 2.770164 3.747359 3.206404 2.550540 17 H 2.454845 3.476695 4.310284 3.845411 3.754287 18 B 5.212854 4.624042 5.679258 4.349620 4.733548 19 H 5.125124 5.273852 6.316299 5.204715 5.307734 20 H 6.361086 5.376028 6.420956 4.896830 5.477313 21 H 4.807149 2.844704 3.865966 2.292453 3.048656 22 H 4.460635 3.517337 4.394609 3.110652 4.087036 16 17 18 19 20 16 H 0.000000 17 H 1.746129 0.000000 18 B 2.914138 2.819274 0.000000 19 H 3.046042 2.719416 1.195130 0.000000 20 H 3.965663 3.990058 1.194436 2.051087 0.000000 21 H 2.553684 3.081244 2.189921 3.222487 2.614446 22 H 3.077266 2.533138 2.079809 2.927303 2.674314 21 22 21 H 0.000000 22 H 1.725573 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 -1.766755 -0.341171 -0.000777 2 6 0 -0.575779 0.611047 -0.178879 3 6 0 0.846890 0.022546 -0.001745 4 6 0 1.035617 -0.533172 1.419924 5 1 0 2.060169 -0.887100 1.562916 6 1 0 0.841523 0.235921 2.173331 7 1 0 0.369860 -1.375959 1.620484 8 6 0 1.859374 1.158814 -0.229360 9 1 0 2.886029 0.799841 -0.116157 10 1 0 1.761391 1.578556 -1.234539 11 1 0 1.708594 1.971040 0.487310 12 6 0 1.111866 -1.091620 -1.028732 13 1 0 2.139819 -1.455533 -0.946550 14 1 0 0.450269 -1.948079 -0.881294 15 1 0 0.969614 -0.728101 -2.050649 16 1 0 -0.632199 1.055311 -1.179508 17 1 0 -0.689253 1.446222 0.521345 18 5 0 -3.192202 0.271188 -0.028971 19 1 0 -3.374000 1.446554 0.088495 20 1 0 -4.145867 -0.442961 -0.113770 21 1 0 -1.708344 -1.204659 -0.673791 22 1 0 -1.743877 -0.805661 1.004643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1036391 1.4399636 1.4164799 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 312.1940324878 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= 9.92D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262228/Gau-4069.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001916 -0.000259 0.000044 Ang= -0.22 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) = -262.591842648 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000195231 0.000016283 0.000087526 2 6 -0.000006405 0.000062465 -0.000067741 3 6 -0.000012935 -0.000035396 -0.000029876 4 6 -0.000068408 0.000007043 -0.000077060 5 1 0.000039380 -0.000028723 0.000020094 6 1 0.000015518 0.000004424 0.000027056 7 1 0.000004834 0.000030627 0.000035021 8 6 0.000010070 0.000011244 -0.000005653 9 1 0.000002829 0.000008674 0.000005929 10 1 0.000007339 -0.000007684 -0.000000641 11 1 -0.000007520 -0.000009124 0.000000816 12 6 0.000108196 0.000016375 0.000070027 13 1 -0.000040458 -0.000018728 -0.000010273 14 1 -0.000022548 0.000020314 -0.000011628 15 1 -0.000019877 0.000007062 -0.000019987 16 1 -0.000013213 -0.000019524 0.000030402 17 1 -0.000001158 -0.000028860 0.000015567 18 5 -0.000172743 -0.000078917 -0.000188326 19 1 -0.000040199 0.000034640 0.000015592 20 1 0.000008597 -0.000002991 0.000074019 21 1 0.000017282 0.000008756 0.000012212 22 1 -0.000003814 0.000002041 0.000016924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195231 RMS 0.000052014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230665 RMS 0.000027961 Search for a local minimum. Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.04D-06 DEPred=-8.07D-07 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 3.4121D-01 8.9571D-02 Trust test= 1.29D+00 RLast= 2.99D-02 DXMaxT set to 2.03D-01 ITU= 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00091 0.00242 0.00253 0.00274 0.00292 Eigenvalues --- 0.00432 0.02325 0.03328 0.03698 0.04475 Eigenvalues --- 0.04679 0.04923 0.04960 0.05190 0.05326 Eigenvalues --- 0.05391 0.05424 0.05442 0.05484 0.05501 Eigenvalues --- 0.09191 0.10276 0.11869 0.12665 0.13244 Eigenvalues --- 0.14554 0.15100 0.15810 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16014 Eigenvalues --- 0.16053 0.16485 0.21839 0.22087 0.22622 Eigenvalues --- 0.23681 0.27831 0.28523 0.28633 0.28840 Eigenvalues --- 0.29159 0.32269 0.33131 0.33702 0.33995 Eigenvalues --- 0.34069 0.34237 0.34256 0.34314 0.34402 Eigenvalues --- 0.34448 0.34484 0.34704 0.34772 0.38490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.39962588D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.85667 -1.14683 0.37841 -0.00594 -0.08231 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00249842 RMS(Int)= 0.00000951 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90112 -0.00002 0.00004 -0.00010 -0.00006 2.90106 R2 2.93223 0.00023 -0.00028 0.00068 0.00040 2.93263 R3 2.07179 0.00001 0.00030 -0.00003 0.00027 2.07206 R4 2.09337 -0.00001 -0.00032 -0.00002 -0.00034 2.09304 R5 2.92859 0.00002 -0.00002 -0.00002 -0.00003 2.92855 R6 2.07165 0.00000 -0.00001 0.00001 0.00000 2.07165 R7 2.07070 0.00003 -0.00002 0.00006 0.00004 2.07074 R8 2.90649 -0.00002 0.00013 -0.00010 0.00003 2.90652 R9 2.90799 -0.00000 -0.00003 0.00003 -0.00000 2.90799 R10 2.90691 0.00003 -0.00009 0.00008 -0.00001 2.90690 R11 2.06614 0.00004 -0.00016 0.00019 0.00003 2.06616 R12 2.06733 -0.00001 0.00002 -0.00003 -0.00001 2.06732 R13 2.06469 -0.00003 0.00008 -0.00010 -0.00003 2.06466 R14 2.06638 0.00001 -0.00001 0.00001 0.00000 2.06638 R15 2.06678 -0.00001 0.00003 -0.00003 -0.00001 2.06678 R16 2.06669 0.00001 -0.00002 0.00003 0.00001 2.06670 R17 2.06653 -0.00004 0.00016 -0.00018 -0.00002 2.06651 R18 2.06402 0.00001 -0.00005 0.00006 0.00002 2.06404 R19 2.06724 0.00001 -0.00002 0.00004 0.00001 2.06725 R20 2.25847 0.00003 0.00063 -0.00068 -0.00004 2.25842 R21 2.25716 -0.00007 0.00050 -0.00061 -0.00011 2.25705 A1 2.05531 0.00000 -0.00003 -0.00001 -0.00003 2.05528 A2 1.95624 -0.00000 -0.00010 -0.00010 -0.00020 1.95603 A3 1.92767 -0.00002 0.00088 -0.00037 0.00051 1.92818 A4 1.92689 0.00001 -0.00226 0.00049 -0.00177 1.92512 A5 1.77311 0.00001 0.00256 -0.00027 0.00229 1.77540 A6 1.79857 0.00001 -0.00082 0.00025 -0.00057 1.79800 A7 2.05259 -0.00002 0.00025 -0.00024 0.00001 2.05260 A8 1.89370 0.00004 -0.00026 0.00038 0.00011 1.89381 A9 1.89471 -0.00000 -0.00001 -0.00002 -0.00003 1.89468 A10 1.88122 -0.00001 -0.00001 0.00012 0.00010 1.88132 A11 1.88752 -0.00000 0.00009 -0.00021 -0.00013 1.88740 A12 1.84322 -0.00001 -0.00008 -0.00000 -0.00008 1.84314 A13 1.93425 -0.00002 0.00000 -0.00005 -0.00005 1.93420 A14 1.88252 0.00000 -0.00001 0.00005 0.00005 1.88257 A15 1.93571 0.00002 0.00004 -0.00001 0.00003 1.93574 A16 1.89946 0.00001 -0.00013 0.00011 -0.00001 1.89945 A17 1.91163 0.00000 -0.00002 0.00002 -0.00000 1.91163 A18 1.89941 -0.00002 0.00011 -0.00012 -0.00002 1.89939 A19 1.93139 0.00003 -0.00015 0.00018 0.00003 1.93142 A20 1.93991 -0.00000 -0.00007 0.00004 -0.00003 1.93988 A21 1.95370 -0.00003 0.00005 -0.00008 -0.00003 1.95366 A22 1.87944 -0.00003 0.00026 -0.00028 -0.00002 1.87942 A23 1.87265 -0.00001 0.00018 -0.00017 0.00001 1.87266 A24 1.88364 0.00003 -0.00025 0.00029 0.00004 1.88368 A25 1.93909 0.00000 -0.00001 0.00002 0.00001 1.93910 A26 1.93947 -0.00000 0.00001 -0.00000 0.00001 1.93948 A27 1.93987 -0.00000 -0.00001 0.00001 -0.00000 1.93986 A28 1.88100 -0.00001 0.00006 -0.00008 -0.00002 1.88098 A29 1.88117 0.00000 -0.00004 0.00006 0.00002 1.88118 A30 1.88062 0.00000 0.00000 -0.00001 -0.00001 1.88061 A31 1.93134 -0.00002 0.00013 -0.00012 0.00001 1.93134 A32 1.95356 0.00001 0.00007 -0.00006 0.00001 1.95357 A33 1.93969 -0.00001 0.00012 -0.00011 0.00001 1.93970 A34 1.87371 0.00002 -0.00031 0.00033 0.00001 1.87372 A35 1.87866 0.00002 -0.00025 0.00025 -0.00000 1.87866 A36 1.88379 -0.00002 0.00023 -0.00027 -0.00004 1.88375 A37 2.12477 0.00002 0.00040 0.00020 0.00059 2.12536 A38 2.09302 -0.00002 -0.00114 0.00053 -0.00061 2.09241 A39 2.06410 -0.00000 0.00074 -0.00062 0.00012 2.06421 D1 3.03173 -0.00001 0.00292 0.00000 0.00293 3.03465 D2 -1.11206 0.00000 0.00287 0.00030 0.00317 -1.10889 D3 0.88299 0.00001 0.00263 0.00048 0.00311 0.88610 D4 -0.98783 0.00000 -0.00057 0.00062 0.00005 -0.98778 D5 1.15157 0.00001 -0.00062 0.00091 0.00029 1.15186 D6 -3.13657 0.00002 -0.00086 0.00110 0.00024 -3.13633 D7 1.00690 -0.00001 -0.00110 0.00064 -0.00045 1.00644 D8 -3.13689 0.00000 -0.00115 0.00094 -0.00021 -3.13710 D9 -1.14184 0.00001 -0.00139 0.00113 -0.00027 -1.14211 D10 -0.26833 0.00004 0.00544 0.00229 0.00773 -0.26060 D11 2.92891 0.00000 0.00563 -0.00001 0.00562 2.93453 D12 -2.54552 0.00003 0.00790 0.00195 0.00985 -2.53567 D13 0.65172 -0.00000 0.00808 -0.00035 0.00773 0.65946 D14 1.83878 0.00002 0.00841 0.00163 0.01004 1.84883 D15 -1.24716 -0.00002 0.00860 -0.00067 0.00793 -1.23923 D16 -1.06559 0.00002 -0.00085 0.00121 0.00035 -1.06524 D17 3.14000 0.00002 -0.00070 0.00107 0.00037 3.14037 D18 1.06162 0.00003 -0.00084 0.00119 0.00034 1.06196 D19 3.07184 -0.00001 -0.00067 0.00078 0.00011 3.07195 D20 0.99424 -0.00001 -0.00051 0.00064 0.00012 0.99437 D21 -1.08414 -0.00000 -0.00066 0.00076 0.00010 -1.08404 D22 1.08678 0.00000 -0.00061 0.00082 0.00022 1.08700 D23 -0.99081 -0.00000 -0.00045 0.00068 0.00023 -0.99058 D24 -3.06919 0.00001 -0.00060 0.00081 0.00020 -3.06899 D25 -3.07595 0.00001 -0.00061 0.00055 -0.00006 -3.07601 D26 -0.98852 -0.00000 -0.00043 0.00035 -0.00008 -0.98860 D27 1.11928 0.00001 -0.00077 0.00070 -0.00007 1.11921 D28 -1.00860 0.00001 -0.00069 0.00066 -0.00004 -1.00864 D29 1.07883 0.00000 -0.00051 0.00045 -0.00006 1.07877 D30 -3.09655 0.00001 -0.00085 0.00080 -0.00005 -3.09660 D31 1.06598 -0.00001 -0.00065 0.00058 -0.00007 1.06592 D32 -3.12977 -0.00002 -0.00047 0.00038 -0.00009 -3.12986 D33 -1.02197 -0.00001 -0.00081 0.00073 -0.00008 -1.02205 D34 3.14129 -0.00001 -0.00084 0.00069 -0.00015 3.14114 D35 -1.04768 -0.00001 -0.00076 0.00060 -0.00016 -1.04784 D36 1.04658 -0.00001 -0.00076 0.00060 -0.00017 1.04642 D37 1.04167 0.00001 -0.00076 0.00066 -0.00011 1.04156 D38 3.13589 0.00000 -0.00069 0.00056 -0.00013 3.13577 D39 -1.05303 0.00000 -0.00069 0.00056 -0.00013 -1.05316 D40 -1.04056 0.00001 -0.00073 0.00064 -0.00009 -1.04064 D41 1.05367 0.00001 -0.00066 0.00055 -0.00011 1.05356 D42 -3.13526 0.00001 -0.00066 0.00055 -0.00011 -3.13537 D43 3.07224 0.00000 -0.00110 0.00105 -0.00005 3.07218 D44 -1.12179 0.00001 -0.00137 0.00134 -0.00003 -1.12181 D45 0.98596 -0.00000 -0.00095 0.00088 -0.00007 0.98589 D46 -1.07057 -0.00000 -0.00109 0.00099 -0.00009 -1.07066 D47 1.01859 0.00001 -0.00135 0.00129 -0.00007 1.01853 D48 3.12634 -0.00001 -0.00093 0.00082 -0.00011 3.12623 D49 1.00405 -0.00000 -0.00119 0.00107 -0.00012 1.00393 D50 3.09321 0.00001 -0.00145 0.00136 -0.00009 3.09312 D51 -1.08223 -0.00001 -0.00103 0.00090 -0.00013 -1.08236 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.021111 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-4.198004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003037 0.018201 0.001764 2 6 0 -0.001765 0.001044 1.536843 3 6 0 1.372122 -0.001563 2.253829 4 6 0 2.183861 -1.252003 1.875517 5 1 0 3.123823 -1.285035 2.433040 6 1 0 1.629309 -2.166756 2.104613 7 1 0 2.435915 -1.268837 0.812549 8 6 0 1.112979 -0.017748 3.770607 9 1 0 2.052258 -0.020695 4.330471 10 1 0 0.541372 0.861076 4.082209 11 1 0 0.546116 -0.905631 4.064552 12 6 0 2.177758 1.260553 1.901302 13 1 0 3.115499 1.289105 2.463151 14 1 0 2.432582 1.298630 0.839885 15 1 0 1.617087 2.167514 2.145800 16 1 0 -0.564895 0.870752 1.895041 17 1 0 -0.565387 -0.875238 1.876270 18 5 0 -1.368489 -0.125678 -0.721546 19 1 0 -2.346929 -0.504482 -0.149321 20 1 0 -1.447324 0.092974 -1.893091 21 1 0 0.552699 0.873217 -0.401203 22 1 0 0.555072 -0.851924 -0.395911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535175 0.000000 3 C 2.638797 1.549723 0.000000 4 C 3.147522 2.542005 1.538064 0.000000 5 H 4.169745 3.496637 2.178961 1.093366 0.000000 6 H 3.443917 2.771664 2.185514 1.093977 1.766031 7 H 2.874426 2.842444 2.194294 1.092573 1.760530 8 C 3.930771 2.496539 1.538841 2.502307 2.727379 9 H 4.792019 3.467540 2.185267 2.749588 2.519336 10 H 4.202005 2.741083 2.185695 3.468769 3.740936 11 H 4.202532 2.740719 2.185942 2.755731 3.074142 12 C 3.147626 2.543524 1.538266 2.512696 2.767274 13 H 4.171198 3.497782 2.179221 2.769565 2.574330 14 H 2.876488 2.845263 2.194154 2.764078 3.113082 15 H 3.441110 2.772202 2.185538 3.476692 3.777944 16 H 2.151052 1.096272 2.154460 3.473058 4.306217 17 H 2.151335 1.095788 2.158657 2.774945 3.753424 18 B 1.551882 2.642786 4.047124 4.542305 5.610382 19 H 2.406212 2.932321 4.456389 5.018648 6.099752 20 H 2.383702 3.723244 5.015492 5.403414 6.442802 21 H 1.096485 2.196392 2.913055 3.515780 4.393365 22 H 1.107587 2.184757 2.900312 2.823545 3.845651 6 7 8 9 10 6 H 0.000000 7 H 1.768135 0.000000 8 C 2.767737 3.473542 0.000000 9 H 3.120722 3.752442 1.093481 0.000000 10 H 3.776540 4.337798 1.093691 1.766898 0.000000 11 H 2.570040 3.778727 1.093651 1.767000 1.766801 12 C 3.476864 2.765835 2.502421 2.749220 2.755666 13 H 3.778927 3.119196 2.725325 2.516534 3.070943 14 H 3.775405 2.567615 3.473231 3.750927 3.778993 15 H 4.334483 3.775784 2.769385 3.122566 2.571697 16 H 3.752987 3.841158 2.668790 3.684492 2.451045 17 H 2.556726 3.208464 2.672211 3.688551 3.017593 18 B 4.597822 4.258374 5.133105 6.102082 5.262824 19 H 4.863522 4.938121 5.251068 6.297256 5.302158 20 H 5.527539 4.924893 6.216501 7.140919 6.344218 21 H 4.084072 3.099693 4.302526 5.043460 4.483442 22 H 3.022481 2.274152 4.285672 5.027047 4.794592 11 12 13 14 15 11 H 0.000000 12 C 3.469043 0.000000 13 H 3.739396 1.093548 0.000000 14 H 4.337740 1.092241 1.761096 0.000000 15 H 3.777937 1.093942 1.765659 1.767881 0.000000 16 H 3.016066 2.770222 3.747409 3.206447 2.550592 17 H 2.454575 3.476648 4.310190 3.845467 3.754222 18 B 5.213518 4.623509 5.678913 4.349122 4.732237 19 H 5.127120 5.271926 6.315069 5.203217 5.302883 20 H 6.361173 5.376047 6.420820 4.896574 5.477862 21 H 4.807006 2.844710 3.865932 2.292429 3.048827 22 H 4.460795 3.517508 4.394773 3.110807 4.087197 16 17 18 19 20 16 H 0.000000 17 H 1.746091 0.000000 18 B 2.912931 2.820543 0.000000 19 H 3.040778 2.722935 1.195107 0.000000 20 H 3.966556 3.990405 1.194379 2.051091 0.000000 21 H 2.553774 3.081249 2.188921 3.220147 2.614308 22 H 3.077402 2.533531 2.081719 2.933110 2.672820 21 22 21 H 0.000000 22 H 1.725151 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 -1.766722 -0.340942 -0.000818 2 6 0 -0.575833 0.612212 -0.174146 3 6 0 0.846918 0.022558 -0.001721 4 6 0 1.036523 -0.542166 1.416297 5 1 0 2.061138 -0.897108 1.556404 6 1 0 0.843023 0.222191 2.174653 7 1 0 0.370796 -1.386115 1.611931 8 6 0 1.859343 1.160172 -0.222774 9 1 0 2.886044 0.800444 -0.112397 10 1 0 1.760845 1.586201 -1.225250 11 1 0 1.708994 1.967911 0.499046 12 6 0 1.111192 -1.085090 -1.035906 13 1 0 2.139196 -1.449494 -0.956751 14 1 0 0.449694 -1.942477 -0.893439 15 1 0 0.968208 -0.715140 -2.055416 16 1 0 -0.633059 1.062751 -1.171920 17 1 0 -0.688595 1.443066 0.531345 18 5 0 -3.192468 0.271298 -0.028156 19 1 0 -3.374808 1.446914 0.085682 20 1 0 -4.145670 -0.443625 -0.110806 21 1 0 -1.708707 -1.200426 -0.679200 22 1 0 -1.743289 -0.812046 1.001310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1036925 1.4398719 1.4163703 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 312.1903022021 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= 9.91D-06 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262228/Gau-4069.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002990 -0.000120 0.000003 Ang= -0.34 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) = -262.591843600 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000163562 0.000018589 0.000056054 2 6 -0.000020646 0.000051786 -0.000062959 3 6 -0.000005074 -0.000044203 -0.000023895 4 6 -0.000058867 0.000015039 -0.000064811 5 1 0.000031476 -0.000026569 0.000017664 6 1 0.000014320 0.000000915 0.000024192 7 1 0.000006695 0.000026295 0.000030615 8 6 0.000008890 0.000009689 -0.000004848 9 1 0.000002401 0.000007208 0.000005066 10 1 0.000004347 -0.000005733 -0.000001079 11 1 -0.000004579 -0.000007249 0.000001091 12 6 0.000094807 0.000023032 0.000058599 13 1 -0.000033263 -0.000018750 -0.000009223 14 1 -0.000020285 0.000018182 -0.000009664 15 1 -0.000018973 0.000003442 -0.000017265 16 1 -0.000010914 -0.000017329 0.000026031 17 1 0.000000138 -0.000023124 0.000012907 18 5 -0.000115904 -0.000016681 -0.000124000 19 1 -0.000038879 0.000006926 0.000011068 20 1 -0.000000794 -0.000015234 0.000042858 21 1 0.000011066 0.000002843 0.000015853 22 1 -0.000009524 -0.000009074 0.000015748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163562 RMS 0.000039711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172330 RMS 0.000021517 Search for a local minimum. Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.52D-07 DEPred=-4.20D-07 R= 2.27D+00 Trust test= 2.27D+00 RLast= 2.13D-02 DXMaxT set to 2.03D-01 ITU= 0 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00063 0.00240 0.00250 0.00255 0.00277 Eigenvalues --- 0.00430 0.02443 0.03307 0.03669 0.04482 Eigenvalues --- 0.04676 0.04942 0.05002 0.05179 0.05332 Eigenvalues --- 0.05394 0.05423 0.05439 0.05484 0.05515 Eigenvalues --- 0.09178 0.10357 0.11914 0.12665 0.13258 Eigenvalues --- 0.14554 0.15036 0.15850 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16030 Eigenvalues --- 0.16056 0.16302 0.21848 0.22292 0.22501 Eigenvalues --- 0.23644 0.27851 0.28535 0.28632 0.28877 Eigenvalues --- 0.29165 0.31289 0.32463 0.33728 0.33954 Eigenvalues --- 0.34045 0.34217 0.34247 0.34300 0.34402 Eigenvalues --- 0.34448 0.34483 0.34595 0.34749 0.35308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.97256514D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.53399 -2.00000 0.17702 0.36385 -0.04124 RFO-DIIS coefs: -0.03362 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00524846 RMS(Int)= 0.00003470 Iteration 2 RMS(Cart)= 0.00003834 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90106 -0.00002 -0.00007 -0.00011 -0.00018 2.90088 R2 2.93263 0.00017 0.00065 0.00022 0.00087 2.93351 R3 2.07206 0.00000 0.00017 0.00019 0.00035 2.07241 R4 2.09304 -0.00000 -0.00018 -0.00030 -0.00048 2.09255 R5 2.92855 0.00002 0.00001 0.00005 0.00005 2.92861 R6 2.07165 0.00000 -0.00001 0.00000 -0.00001 2.07165 R7 2.07074 0.00002 0.00008 0.00002 0.00010 2.07084 R8 2.90652 -0.00002 0.00000 -0.00003 -0.00002 2.90650 R9 2.90799 -0.00000 0.00001 -0.00001 0.00000 2.90799 R10 2.90690 0.00003 0.00006 0.00003 0.00009 2.90699 R11 2.06616 0.00004 0.00006 0.00005 0.00011 2.06628 R12 2.06732 -0.00000 -0.00000 -0.00000 -0.00001 2.06731 R13 2.06466 -0.00003 -0.00007 -0.00004 -0.00011 2.06455 R14 2.06638 0.00000 0.00001 0.00001 0.00001 2.06639 R15 2.06678 -0.00001 -0.00001 -0.00001 -0.00001 2.06677 R16 2.06670 0.00001 0.00002 0.00000 0.00002 2.06672 R17 2.06651 -0.00003 -0.00006 -0.00005 -0.00011 2.06640 R18 2.06404 0.00001 0.00003 0.00001 0.00004 2.06408 R19 2.06725 0.00001 0.00002 0.00001 0.00003 2.06728 R20 2.25842 0.00004 0.00037 -0.00033 0.00005 2.25847 R21 2.25705 -0.00005 -0.00009 -0.00009 -0.00018 2.25687 A1 2.05528 -0.00001 -0.00002 -0.00018 -0.00020 2.05508 A2 1.95603 -0.00000 -0.00001 -0.00020 -0.00021 1.95583 A3 1.92818 -0.00002 0.00012 0.00043 0.00055 1.92873 A4 1.92512 0.00001 -0.00096 -0.00145 -0.00241 1.92271 A5 1.77540 0.00001 0.00125 0.00193 0.00318 1.77858 A6 1.79800 0.00001 -0.00030 -0.00029 -0.00059 1.79741 A7 2.05260 -0.00001 -0.00004 0.00000 -0.00004 2.05256 A8 1.89381 0.00003 0.00040 0.00012 0.00053 1.89434 A9 1.89468 -0.00000 -0.00010 -0.00006 -0.00016 1.89452 A10 1.88132 -0.00001 0.00004 0.00012 0.00015 1.88148 A11 1.88740 -0.00000 -0.00017 -0.00013 -0.00030 1.88710 A12 1.84314 -0.00001 -0.00014 -0.00006 -0.00020 1.84294 A13 1.93420 -0.00001 -0.00003 0.00007 0.00003 1.93423 A14 1.88257 0.00000 0.00003 0.00005 0.00007 1.88264 A15 1.93574 0.00002 0.00008 -0.00002 0.00007 1.93581 A16 1.89945 0.00001 0.00003 -0.00000 0.00003 1.89947 A17 1.91163 0.00000 0.00002 0.00000 0.00002 1.91165 A18 1.89939 -0.00002 -0.00013 -0.00010 -0.00023 1.89916 A19 1.93142 0.00003 0.00006 0.00006 0.00012 1.93154 A20 1.93988 0.00000 -0.00000 0.00001 0.00000 1.93989 A21 1.95366 -0.00002 -0.00008 -0.00002 -0.00010 1.95356 A22 1.87942 -0.00002 -0.00016 -0.00011 -0.00027 1.87915 A23 1.87266 -0.00001 0.00000 -0.00003 -0.00003 1.87263 A24 1.88368 0.00002 0.00019 0.00008 0.00027 1.88395 A25 1.93910 0.00000 0.00001 0.00002 0.00003 1.93913 A26 1.93948 -0.00000 0.00000 -0.00003 -0.00002 1.93945 A27 1.93986 0.00000 0.00003 0.00000 0.00003 1.93990 A28 1.88098 -0.00000 -0.00006 -0.00001 -0.00007 1.88091 A29 1.88118 0.00000 0.00004 0.00001 0.00004 1.88123 A30 1.88061 0.00000 -0.00001 0.00000 -0.00001 1.88060 A31 1.93134 -0.00002 -0.00001 -0.00004 -0.00006 1.93129 A32 1.95357 0.00001 0.00006 -0.00000 0.00006 1.95363 A33 1.93970 -0.00001 -0.00006 -0.00004 -0.00011 1.93960 A34 1.87372 0.00002 0.00009 0.00006 0.00014 1.87386 A35 1.87866 0.00002 0.00011 0.00009 0.00020 1.87886 A36 1.88375 -0.00001 -0.00017 -0.00006 -0.00023 1.88351 A37 2.12536 0.00001 0.00028 0.00052 0.00080 2.12616 A38 2.09241 0.00000 -0.00059 -0.00024 -0.00083 2.09158 A39 2.06421 -0.00001 0.00039 -0.00025 0.00013 2.06435 D1 3.03465 -0.00001 0.00392 0.00302 0.00694 3.04160 D2 -1.10889 0.00000 0.00428 0.00328 0.00756 -1.10133 D3 0.88610 0.00001 0.00427 0.00324 0.00751 0.89362 D4 -0.98778 0.00000 0.00249 0.00049 0.00298 -0.98480 D5 1.15186 0.00001 0.00285 0.00075 0.00359 1.15546 D6 -3.13633 0.00002 0.00284 0.00071 0.00355 -3.13278 D7 1.00644 0.00000 0.00219 0.00027 0.00246 1.00890 D8 -3.13710 0.00001 0.00255 0.00053 0.00308 -3.13403 D9 -1.14211 0.00001 0.00254 0.00049 0.00303 -1.13908 D10 -0.26060 0.00002 0.00587 0.00592 0.01178 -0.24882 D11 2.93453 0.00001 0.00423 0.00528 0.00951 2.94404 D12 -2.53567 0.00002 0.00684 0.00784 0.01468 -2.52098 D13 0.65946 0.00001 0.00520 0.00721 0.01241 0.67187 D14 1.84883 -0.00000 0.00694 0.00778 0.01472 1.86354 D15 -1.23923 -0.00001 0.00530 0.00715 0.01245 -1.22679 D16 -1.06524 0.00002 0.00170 0.00086 0.00255 -1.06268 D17 3.14037 0.00001 0.00166 0.00079 0.00246 -3.14036 D18 1.06196 0.00003 0.00176 0.00089 0.00265 1.06462 D19 3.07195 -0.00001 0.00116 0.00059 0.00175 3.07370 D20 0.99437 -0.00001 0.00112 0.00053 0.00165 0.99602 D21 -1.08404 -0.00000 0.00122 0.00063 0.00185 -1.08219 D22 1.08700 0.00000 0.00139 0.00067 0.00206 1.08906 D23 -0.99058 -0.00000 0.00136 0.00061 0.00196 -0.98862 D24 -3.06899 0.00001 0.00145 0.00071 0.00216 -3.06683 D25 -3.07601 0.00001 0.00072 0.00044 0.00116 -3.07485 D26 -0.98860 -0.00000 0.00055 0.00035 0.00090 -0.98770 D27 1.11921 0.00001 0.00074 0.00044 0.00118 1.12039 D28 -1.00864 0.00001 0.00075 0.00053 0.00128 -1.00735 D29 1.07877 0.00000 0.00059 0.00044 0.00103 1.07980 D30 -3.09660 0.00001 0.00077 0.00054 0.00131 -3.09529 D31 1.06592 -0.00001 0.00062 0.00042 0.00104 1.06695 D32 -3.12986 -0.00002 0.00045 0.00032 0.00078 -3.12908 D33 -1.02205 -0.00000 0.00064 0.00042 0.00106 -1.02099 D34 3.14114 -0.00000 0.00055 0.00031 0.00087 -3.14118 D35 -1.04784 -0.00001 0.00048 0.00030 0.00078 -1.04706 D36 1.04642 -0.00001 0.00049 0.00028 0.00077 1.04719 D37 1.04156 0.00001 0.00056 0.00020 0.00077 1.04233 D38 3.13577 0.00000 0.00049 0.00019 0.00068 3.13645 D39 -1.05316 0.00000 0.00049 0.00018 0.00067 -1.05249 D40 -1.04064 0.00001 0.00060 0.00026 0.00085 -1.03979 D41 1.05356 0.00000 0.00052 0.00024 0.00077 1.05433 D42 -3.13537 0.00000 0.00053 0.00023 0.00076 -3.13461 D43 3.07218 0.00000 0.00042 0.00031 0.00073 3.07291 D44 -1.12181 0.00001 0.00056 0.00035 0.00091 -1.12090 D45 0.98589 -0.00001 0.00034 0.00025 0.00059 0.98648 D46 -1.07066 -0.00000 0.00045 0.00038 0.00083 -1.06983 D47 1.01853 0.00001 0.00059 0.00043 0.00102 1.01954 D48 3.12623 -0.00001 0.00037 0.00032 0.00069 3.12692 D49 1.00393 -0.00000 0.00042 0.00032 0.00074 1.00467 D50 3.09312 0.00001 0.00056 0.00037 0.00093 3.09405 D51 -1.08236 -0.00001 0.00034 0.00026 0.00060 -1.08176 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.041814 0.001800 NO RMS Displacement 0.005248 0.001200 NO Predicted change in Energy=-4.407448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002601 0.013472 0.001560 2 6 0 -0.001563 -0.000817 1.536575 3 6 0 1.372267 -0.001777 2.253735 4 6 0 2.185841 -1.250898 1.875056 5 1 0 3.125322 -1.283521 2.433528 6 1 0 1.632203 -2.166518 2.102884 7 1 0 2.439010 -1.266276 0.812392 8 6 0 1.113078 -0.018785 3.770497 9 1 0 2.052324 -0.019744 4.330439 10 1 0 0.539588 0.858768 4.082199 11 1 0 0.548080 -0.907919 4.064289 12 6 0 2.176211 1.261686 1.901965 13 1 0 3.114104 1.290836 2.463415 14 1 0 2.430387 1.301177 0.840422 15 1 0 1.614378 2.167683 2.147435 16 1 0 -0.565381 0.868923 1.893602 17 1 0 -0.564603 -0.876997 1.877400 18 5 0 -1.369481 -0.122640 -0.721548 19 1 0 -2.353498 -0.482355 -0.146523 20 1 0 -1.444088 0.085016 -1.895272 21 1 0 0.555680 0.866415 -0.402790 22 1 0 0.553368 -0.858253 -0.394892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535081 0.000000 3 C 2.638709 1.549751 0.000000 4 C 3.146092 2.542049 1.538052 0.000000 5 H 4.169000 3.496751 2.179081 1.093426 0.000000 6 H 3.441003 2.771310 2.185503 1.093974 1.765903 7 H 2.873442 2.842926 2.194168 1.092515 1.760513 8 C 3.930733 2.496629 1.538842 2.502323 2.726934 9 H 4.791973 3.467634 2.185291 2.749994 2.519271 10 H 4.202393 2.740791 2.185674 3.468763 3.740794 11 H 4.202139 2.741218 2.185974 2.755473 3.072887 12 C 3.149094 2.543643 1.538312 2.512746 2.767932 13 H 4.172078 3.497825 2.179176 2.769161 2.574555 14 H 2.877725 2.845030 2.194257 2.764663 3.114736 15 H 3.443839 2.772509 2.185515 3.476702 3.778307 16 H 2.151358 1.096269 2.154599 3.473213 4.306487 17 H 2.151175 1.095841 2.158495 2.775743 3.753676 18 B 1.552344 2.642945 4.047728 4.544847 5.612967 19 H 2.407174 2.931944 4.457972 5.028224 6.108682 20 H 2.383480 3.723683 5.015341 5.401521 6.441344 21 H 1.096672 2.196303 2.911649 3.511272 4.389760 22 H 1.107330 2.184882 2.901615 2.823438 3.846526 6 7 8 9 10 6 H 0.000000 7 H 1.768260 0.000000 8 C 2.768245 3.473431 0.000000 9 H 3.122041 3.752336 1.093489 0.000000 10 H 3.776751 4.337656 1.093685 1.766855 0.000000 11 H 2.570312 3.778739 1.093662 1.767043 1.766799 12 C 3.476908 2.765290 2.502252 2.748617 2.755775 13 H 3.778797 3.117764 2.725376 2.516103 3.071689 14 H 3.775687 2.567621 3.473174 3.750731 3.778884 15 H 4.334466 3.775505 2.768803 3.121240 2.571331 16 H 3.753276 3.841154 2.669829 3.685144 2.451738 17 H 2.557276 3.210525 2.671134 3.687897 3.015503 18 B 4.600539 4.262098 5.133454 6.102615 5.261530 19 H 4.876684 4.949968 5.251199 6.298290 5.296286 20 H 5.524330 4.922996 6.216977 7.141102 6.345378 21 H 4.078724 3.093861 4.302394 5.042686 4.485025 22 H 3.018994 2.275887 4.285842 5.027794 4.795070 11 12 13 14 15 11 H 0.000000 12 C 3.468953 0.000000 13 H 3.739224 1.093490 0.000000 14 H 4.337799 1.092263 1.761160 0.000000 15 H 3.777651 1.093957 1.765752 1.767763 0.000000 16 H 3.018086 2.769595 3.747173 3.204787 2.550012 17 H 2.453874 3.476582 4.309965 3.845742 3.753792 18 B 5.215164 4.622889 5.678418 4.348103 4.730757 19 H 5.131393 5.268419 6.312737 5.200058 5.294241 20 H 6.361683 5.376813 6.421002 4.896389 5.480438 21 H 4.806570 2.845041 3.865333 2.291096 3.052505 22 H 4.459460 3.521833 4.398394 3.116462 4.092121 16 17 18 19 20 16 H 0.000000 17 H 1.745996 0.000000 18 B 2.910118 2.823370 0.000000 19 H 3.030746 2.729863 1.195131 0.000000 20 H 3.967644 3.991493 1.194284 2.051111 0.000000 21 H 2.555426 3.081199 2.187711 3.216857 2.614796 22 H 3.077652 2.532493 2.084509 2.941573 2.670342 21 22 21 H 0.000000 22 H 1.724688 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 -1.766659 -0.340594 -0.000504 2 6 0 -0.576065 0.614457 -0.164325 3 6 0 0.846939 0.022572 -0.001652 4 6 0 1.037833 -0.562697 1.407824 5 1 0 2.062968 -0.918456 1.542412 6 1 0 0.843972 0.190257 2.177407 7 1 0 0.373232 -1.410207 1.591181 8 6 0 1.859105 1.163340 -0.207084 9 1 0 2.885963 0.801979 -0.103648 10 1 0 1.759191 1.604312 -1.202930 11 1 0 1.709837 1.960218 0.526947 12 6 0 1.110681 -1.069822 -1.052137 13 1 0 2.138551 -1.435591 -0.978539 14 1 0 0.448853 -1.928994 -0.922346 15 1 0 0.967423 -0.684775 -2.066020 16 1 0 -0.634912 1.077912 -1.156067 17 1 0 -0.687327 1.436313 0.551945 18 5 0 -3.193057 0.271324 -0.027310 19 1 0 -3.376433 1.447223 0.082113 20 1 0 -4.145458 -0.444794 -0.107436 21 1 0 -1.708196 -1.193377 -0.687551 22 1 0 -1.743383 -0.822176 0.996350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1038326 1.4396310 1.4161309 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 312.1808245697 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-1704971/262228/Gau-4069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006792 -0.000149 -0.000048 Ang= -0.78 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) = -262.591845016 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 0.000031222 0.000002702 -0.000012430 2 6 -0.000015067 0.000007002 -0.000006733 3 6 0.000005883 -0.000022062 -0.000000244 4 6 -0.000014028 0.000013987 -0.000011843 5 1 0.000003148 -0.000004044 0.000004034 6 1 0.000003408 -0.000003741 0.000002704 7 1 0.000001680 0.000003752 0.000002994 8 6 -0.000001363 0.000002873 0.000000253 9 1 -0.000000440 0.000000380 0.000000116 10 1 -0.000001595 -0.000002537 0.000001301 11 1 0.000000229 -0.000002544 0.000001081 12 6 0.000014977 0.000015615 0.000006644 13 1 -0.000004231 -0.000004662 -0.000002356 14 1 -0.000003174 0.000003507 -0.000001666 15 1 -0.000004554 -0.000003684 -0.000000774 16 1 0.000000837 -0.000004948 0.000005503 17 1 0.000001651 -0.000004396 0.000001993 18 5 0.000019156 0.000018803 -0.000000614 19 1 -0.000018383 -0.000007115 -0.000001593 20 1 -0.000015705 -0.000006291 -0.000001261 21 1 0.000000809 -0.000000103 0.000004970 22 1 -0.000004460 -0.000002493 0.000007921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031222 RMS 0.000008577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020601 RMS 0.000004845 Search for a local minimum. Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.42D-06 DEPred=-4.41D-07 R= 3.21D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 3.4121D-01 1.0712D-01 Trust test= 3.21D+00 RLast= 3.57D-02 DXMaxT set to 2.03D-01 ITU= 1 0 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00061 0.00192 0.00244 0.00254 0.00277 Eigenvalues --- 0.00430 0.02365 0.03240 0.03686 0.04479 Eigenvalues --- 0.04679 0.04956 0.04988 0.05188 0.05320 Eigenvalues --- 0.05350 0.05423 0.05428 0.05465 0.05492 Eigenvalues --- 0.09122 0.10328 0.12147 0.12642 0.13324 Eigenvalues --- 0.14550 0.15017 0.15856 0.15963 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16055 0.16154 0.21867 0.22183 0.22530 Eigenvalues --- 0.23717 0.27848 0.28496 0.28604 0.28794 Eigenvalues --- 0.29048 0.29689 0.32330 0.33760 0.33851 Eigenvalues --- 0.34060 0.34179 0.34249 0.34297 0.34402 Eigenvalues --- 0.34428 0.34454 0.34488 0.34736 0.34908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.84204237D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.39934 -0.89516 0.49583 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00102457 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90088 0.00000 -0.00004 0.00003 -0.00001 2.90088 R2 2.93351 0.00001 0.00015 -0.00005 0.00010 2.93360 R3 2.07241 -0.00000 0.00001 0.00000 0.00001 2.07242 R4 2.09255 -0.00000 -0.00003 -0.00002 -0.00005 2.09251 R5 2.92861 0.00000 0.00004 -0.00003 0.00001 2.92861 R6 2.07165 -0.00000 -0.00000 -0.00001 -0.00001 2.07164 R7 2.07084 0.00000 0.00002 -0.00000 0.00002 2.07086 R8 2.90650 -0.00001 -0.00003 -0.00003 -0.00005 2.90644 R9 2.90799 0.00000 0.00000 0.00002 0.00002 2.90801 R10 2.90699 0.00001 0.00004 0.00002 0.00006 2.90705 R11 2.06628 0.00000 0.00003 -0.00001 0.00002 2.06630 R12 2.06731 0.00000 0.00000 0.00001 0.00001 2.06732 R13 2.06455 -0.00000 -0.00003 0.00001 -0.00002 2.06454 R14 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R15 2.06677 0.00000 -0.00000 0.00000 0.00000 2.06677 R16 2.06672 0.00000 0.00000 0.00000 0.00000 2.06673 R17 2.06640 -0.00001 -0.00003 0.00001 -0.00003 2.06637 R18 2.06408 0.00000 0.00001 0.00000 0.00001 2.06409 R19 2.06728 -0.00000 0.00001 -0.00001 -0.00000 2.06727 R20 2.25847 0.00002 0.00004 0.00004 0.00008 2.25855 R21 2.25687 0.00000 -0.00002 0.00001 -0.00000 2.25686 A1 2.05508 -0.00002 -0.00006 -0.00007 -0.00013 2.05495 A2 1.95583 0.00000 0.00002 0.00000 0.00002 1.95585 A3 1.92873 -0.00000 -0.00003 0.00000 -0.00003 1.92870 A4 1.92271 0.00001 -0.00008 -0.00002 -0.00011 1.92260 A5 1.77858 0.00001 0.00014 0.00010 0.00024 1.77883 A6 1.79741 0.00000 0.00005 0.00001 0.00005 1.79746 A7 2.05256 -0.00001 -0.00002 -0.00003 -0.00005 2.05251 A8 1.89434 0.00001 0.00015 -0.00001 0.00014 1.89448 A9 1.89452 0.00000 -0.00005 0.00003 -0.00001 1.89451 A10 1.88148 -0.00000 0.00001 -0.00004 -0.00002 1.88145 A11 1.88710 0.00000 -0.00006 0.00002 -0.00004 1.88706 A12 1.84294 -0.00000 -0.00004 0.00002 -0.00002 1.84292 A13 1.93423 -0.00000 0.00004 -0.00003 0.00000 1.93423 A14 1.88264 0.00000 0.00001 0.00000 0.00001 1.88265 A15 1.93581 -0.00000 0.00001 -0.00005 -0.00004 1.93577 A16 1.89947 0.00000 0.00002 0.00004 0.00006 1.89953 A17 1.91165 0.00000 0.00001 0.00000 0.00001 1.91167 A18 1.89916 -0.00000 -0.00008 0.00004 -0.00004 1.89912 A19 1.93154 0.00000 0.00003 -0.00003 0.00000 1.93154 A20 1.93989 0.00000 0.00002 0.00002 0.00003 1.93992 A21 1.95356 -0.00000 -0.00002 0.00002 -0.00001 1.95356 A22 1.87915 -0.00001 -0.00010 0.00001 -0.00009 1.87906 A23 1.87263 -0.00000 -0.00002 0.00002 0.00000 1.87263 A24 1.88395 0.00000 0.00009 -0.00003 0.00005 1.88400 A25 1.93913 -0.00000 0.00001 -0.00001 -0.00001 1.93912 A26 1.93945 0.00000 -0.00001 0.00002 0.00001 1.93946 A27 1.93990 0.00000 0.00001 0.00001 0.00002 1.93992 A28 1.88091 -0.00000 -0.00002 0.00000 -0.00001 1.88089 A29 1.88123 -0.00000 0.00001 -0.00001 -0.00000 1.88123 A30 1.88060 -0.00000 -0.00000 -0.00001 -0.00001 1.88059 A31 1.93129 -0.00000 -0.00003 0.00001 -0.00002 1.93127 A32 1.95363 0.00000 0.00002 -0.00001 0.00002 1.95365 A33 1.93960 -0.00001 -0.00005 -0.00001 -0.00006 1.93954 A34 1.87386 0.00000 0.00005 -0.00002 0.00003 1.87389 A35 1.87886 0.00001 0.00008 -0.00000 0.00008 1.87893 A36 1.88351 -0.00000 -0.00007 0.00003 -0.00004 1.88347 A37 2.12616 0.00000 0.00003 0.00003 0.00006 2.12622 A38 2.09158 0.00002 -0.00003 0.00013 0.00010 2.09168 A39 2.06435 -0.00002 -0.00001 -0.00015 -0.00015 2.06419 D1 3.04160 0.00000 0.00132 0.00013 0.00146 3.04305 D2 -1.10133 -0.00000 0.00145 0.00006 0.00151 -1.09983 D3 0.89362 0.00000 0.00146 0.00010 0.00155 0.89517 D4 -0.98480 0.00000 0.00116 0.00003 0.00120 -0.98361 D5 1.15546 -0.00000 0.00129 -0.00005 0.00124 1.15670 D6 -3.13278 0.00000 0.00130 -0.00001 0.00129 -3.13149 D7 1.00890 0.00000 0.00121 0.00004 0.00125 1.01015 D8 -3.13403 0.00000 0.00133 -0.00003 0.00130 -3.13273 D9 -1.13908 0.00001 0.00134 0.00001 0.00135 -1.13773 D10 -0.24882 0.00000 0.00087 0.00001 0.00088 -0.24794 D11 2.94404 0.00000 0.00101 -0.00017 0.00084 2.94488 D12 -2.52098 0.00000 0.00098 0.00010 0.00108 -2.51991 D13 0.67187 0.00001 0.00112 -0.00008 0.00104 0.67291 D14 1.86354 -0.00001 0.00090 0.00005 0.00094 1.86449 D15 -1.22679 -0.00000 0.00104 -0.00013 0.00091 -1.22588 D16 -1.06268 0.00000 0.00084 -0.00005 0.00079 -1.06189 D17 -3.14036 0.00000 0.00080 -0.00008 0.00072 -3.13964 D18 1.06462 0.00000 0.00089 -0.00010 0.00079 1.06540 D19 3.07370 -0.00000 0.00065 0.00001 0.00066 3.07436 D20 0.99602 -0.00000 0.00060 -0.00002 0.00058 0.99661 D21 -1.08219 -0.00000 0.00069 -0.00004 0.00065 -1.08153 D22 1.08906 0.00000 0.00072 -0.00001 0.00071 1.08977 D23 -0.98862 -0.00000 0.00067 -0.00004 0.00063 -0.98799 D24 -3.06683 0.00000 0.00076 -0.00006 0.00070 -3.06613 D25 -3.07485 0.00000 0.00049 -0.00013 0.00036 -3.07450 D26 -0.98770 -0.00000 0.00040 -0.00013 0.00027 -0.98743 D27 1.12039 0.00000 0.00051 -0.00015 0.00036 1.12075 D28 -1.00735 0.00000 0.00053 -0.00013 0.00040 -1.00695 D29 1.07980 -0.00000 0.00044 -0.00012 0.00032 1.08012 D30 -3.09529 0.00000 0.00055 -0.00014 0.00040 -3.09489 D31 1.06695 0.00000 0.00045 -0.00005 0.00039 1.06735 D32 -3.12908 -0.00000 0.00035 -0.00005 0.00031 -3.12877 D33 -1.02099 0.00000 0.00046 -0.00007 0.00040 -1.02059 D34 -3.14118 0.00000 0.00042 0.00014 0.00056 -3.14062 D35 -1.04706 0.00000 0.00039 0.00015 0.00054 -1.04652 D36 1.04719 0.00000 0.00039 0.00016 0.00055 1.04773 D37 1.04233 0.00000 0.00036 0.00016 0.00051 1.04284 D38 3.13645 0.00000 0.00033 0.00017 0.00050 3.13695 D39 -1.05249 0.00000 0.00033 0.00017 0.00051 -1.05198 D40 -1.03979 0.00000 0.00039 0.00010 0.00049 -1.03930 D41 1.05433 -0.00000 0.00036 0.00011 0.00047 1.05480 D42 -3.13461 -0.00000 0.00036 0.00012 0.00048 -3.13413 D43 3.07291 0.00000 0.00032 0.00016 0.00048 3.07339 D44 -1.12090 0.00000 0.00038 0.00014 0.00052 -1.12038 D45 0.98648 -0.00000 0.00027 0.00017 0.00043 0.98692 D46 -1.06983 0.00000 0.00038 0.00009 0.00047 -1.06936 D47 1.01954 0.00000 0.00044 0.00007 0.00050 1.02005 D48 3.12692 -0.00000 0.00033 0.00009 0.00042 3.12734 D49 1.00467 0.00000 0.00036 0.00017 0.00052 1.00519 D50 3.09405 0.00000 0.00042 0.00014 0.00056 3.09460 D51 -1.08176 0.00000 0.00031 0.00017 0.00047 -1.08129 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006489 0.001800 NO RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-2.144168D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002398 0.012442 0.001478 2 6 0 -0.001507 -0.001028 1.536497 3 6 0 1.372293 -0.001773 2.253723 4 6 0 2.186179 -1.250605 1.874882 5 1 0 3.125489 -1.283278 2.433664 6 1 0 1.632672 -2.166421 2.102263 7 1 0 2.439706 -1.265555 0.812305 8 6 0 1.113045 -0.018989 3.770481 9 1 0 2.052269 -0.019241 4.330461 10 1 0 0.538889 0.858131 4.082175 11 1 0 0.548699 -0.908545 4.064261 12 6 0 2.175916 1.261986 1.902155 13 1 0 3.113994 1.291050 2.463274 14 1 0 2.429675 1.301974 0.840524 15 1 0 1.613957 2.167754 2.148170 16 1 0 -0.565266 0.868896 1.893151 17 1 0 -0.564609 -0.877024 1.877724 18 5 0 -1.369572 -0.121914 -0.721514 19 1 0 -2.354388 -0.478921 -0.146081 20 1 0 -1.443856 0.084350 -1.895500 21 1 0 0.557038 0.864433 -0.403303 22 1 0 0.552401 -0.860248 -0.394421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535078 0.000000 3 C 2.638671 1.549755 0.000000 4 C 3.145600 2.542030 1.538023 0.000000 5 H 4.168704 3.496738 2.179067 1.093439 0.000000 6 H 3.440086 2.771201 2.185506 1.093979 1.765862 7 H 2.873079 2.843062 2.194129 1.092506 1.760517 8 C 3.930723 2.496645 1.538850 2.502358 2.726800 9 H 4.791946 3.467645 2.185294 2.750284 2.519411 10 H 4.202412 2.740558 2.185688 3.468787 3.740819 11 H 4.202157 2.741515 2.185998 2.755309 3.072315 12 C 3.149442 2.543636 1.538343 2.512760 2.768133 13 H 4.172190 3.497818 2.179180 2.768945 2.574524 14 H 2.877824 2.844792 2.194298 2.764931 3.115411 15 H 3.444743 2.772631 2.185495 3.476680 3.778341 16 H 2.151455 1.096264 2.154579 3.473193 4.306470 17 H 2.151170 1.095850 2.158478 2.776042 3.753789 18 B 1.552396 2.642882 4.047751 4.545171 5.613331 19 H 2.407295 2.931808 4.458125 5.029566 6.109920 20 H 2.383590 3.723744 5.015393 5.401393 6.441350 21 H 1.096678 2.196320 2.911141 3.509645 4.388392 22 H 1.107306 2.184838 2.902046 2.823357 3.846791 6 7 8 9 10 6 H 0.000000 7 H 1.768291 0.000000 8 C 2.768471 3.473437 0.000000 9 H 3.122709 3.752443 1.093489 0.000000 10 H 3.776815 4.337649 1.093686 1.766847 0.000000 11 H 2.570348 3.778701 1.093665 1.767044 1.766794 12 C 3.476943 2.765108 2.502246 2.748363 2.755984 13 H 3.778723 3.117144 2.725581 2.516051 3.072366 14 H 3.775839 2.567704 3.473198 3.750694 3.778938 15 H 4.334458 3.775447 2.768511 3.120490 2.571237 16 H 3.753373 3.841089 2.670101 3.685208 2.451755 17 H 2.557539 3.211228 2.670819 3.687785 3.014643 18 B 4.600781 4.262758 5.133420 6.102620 5.261001 19 H 4.878458 4.951831 5.251103 6.298361 5.294989 20 H 5.523867 4.923058 6.217055 7.141163 6.345283 21 H 4.076876 3.091761 4.302331 5.042332 4.485519 22 H 3.017698 2.276484 4.285843 5.028062 4.795094 11 12 13 14 15 11 H 0.000000 12 C 3.468968 0.000000 13 H 3.739267 1.093476 0.000000 14 H 4.337850 1.092269 1.761172 0.000000 15 H 3.777538 1.093954 1.765789 1.767740 0.000000 16 H 3.018929 2.769239 3.747027 3.203943 2.549722 17 H 2.453852 3.476556 4.309934 3.845719 3.753660 18 B 5.215572 4.622694 5.678177 4.347608 4.730656 19 H 5.132199 5.267797 6.312268 5.199253 5.293036 20 H 6.361986 5.376966 6.420984 4.896191 5.481064 21 H 4.806521 2.844987 3.864879 2.290266 3.053807 22 H 4.458945 3.523342 4.399575 3.118405 4.093955 16 17 18 19 20 16 H 0.000000 17 H 1.745988 0.000000 18 B 2.909481 2.823861 0.000000 19 H 3.029196 2.730857 1.195174 0.000000 20 H 3.967532 3.991809 1.194281 2.051051 0.000000 21 H 2.556029 3.081209 2.187684 3.216701 2.615102 22 H 3.077678 2.531924 2.084732 2.942194 2.670309 21 22 21 H 0.000000 22 H 1.724710 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 -1.766618 -0.340579 -0.000289 2 6 0 -0.576104 0.614821 -0.162629 3 6 0 0.846943 0.022574 -0.001632 4 6 0 1.037935 -0.566510 1.406209 5 1 0 2.063206 -0.922252 1.539906 6 1 0 0.843808 0.184238 2.177884 7 1 0 0.373647 -1.414773 1.587149 8 6 0 1.859053 1.163931 -0.204112 9 1 0 2.885947 0.802221 -0.102264 10 1 0 1.758687 1.607907 -1.198577 11 1 0 1.710179 1.958612 0.532380 12 6 0 1.110646 -1.066960 -1.055138 13 1 0 2.138377 -1.433225 -0.982282 14 1 0 0.448507 -1.926294 -0.927974 15 1 0 0.967711 -0.678974 -2.067942 16 1 0 -0.635213 1.080366 -1.153371 17 1 0 -0.687089 1.435193 0.555395 18 5 0 -3.193075 0.271318 -0.027377 19 1 0 -3.376587 1.447237 0.082067 20 1 0 -4.145504 -0.444729 -0.107783 21 1 0 -1.707781 -1.192632 -0.688219 22 1 0 -1.743658 -0.823149 0.996067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1038194 1.4396286 1.4161295 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 312.1805186071 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-1704971/262228/Gau-4069.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001251 -0.000012 -0.000007 Ang= -0.14 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) = -262.591845195 A.U. after 6 cycles NFock= 6 Conv=0.92D-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 -0.000002690 -0.000003840 -0.000012950 2 6 -0.000005370 0.000001492 0.000005501 3 6 0.000001184 -0.000003986 0.000000201 4 6 0.000004127 0.000003096 0.000004131 5 1 -0.000000630 -0.000000191 -0.000000646 6 1 0.000000152 -0.000000920 -0.000002643 7 1 -0.000000022 0.000000281 -0.000000517 8 6 0.000001202 -0.000000521 -0.000001932 9 1 0.000000049 -0.000001573 0.000000530 10 1 -0.000000586 -0.000001625 0.000000009 11 1 0.000000334 -0.000001504 -0.000001137 12 6 -0.000004176 0.000002611 -0.000000202 13 1 0.000001503 0.000000795 0.000001053 14 1 0.000000906 -0.000000339 0.000002491 15 1 -0.000000201 -0.000001346 0.000002553 16 1 -0.000001256 -0.000001111 -0.000000661 17 1 0.000000534 0.000000047 -0.000003212 18 5 0.000011374 0.000005539 0.000009993 19 1 -0.000000326 -0.000000730 -0.000003994 20 1 -0.000006227 0.000000982 -0.000002269 21 1 -0.000000369 -0.000000296 0.000000573 22 1 0.000000488 0.000003139 0.000003127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012950 RMS 0.000003338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008708 RMS 0.000001999 Search for a local minimum. Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.80D-07 DEPred=-2.14D-08 R= 8.38D+00 Trust test= 8.38D+00 RLast= 5.67D-03 DXMaxT set to 2.03D-01 ITU= 0 1 0 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00061 0.00148 0.00245 0.00254 0.00277 Eigenvalues --- 0.00429 0.02347 0.03227 0.03671 0.04481 Eigenvalues --- 0.04684 0.04860 0.04975 0.05184 0.05300 Eigenvalues --- 0.05352 0.05423 0.05430 0.05458 0.05488 Eigenvalues --- 0.09098 0.09772 0.11745 0.12549 0.12710 Eigenvalues --- 0.14552 0.15060 0.15724 0.15965 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16029 Eigenvalues --- 0.16055 0.16166 0.21350 0.22394 0.22554 Eigenvalues --- 0.23820 0.27831 0.28474 0.28684 0.28834 Eigenvalues --- 0.29069 0.30733 0.32354 0.33773 0.33900 Eigenvalues --- 0.34068 0.34207 0.34245 0.34301 0.34403 Eigenvalues --- 0.34438 0.34468 0.34509 0.34761 0.34961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.11554043D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31276 -0.36566 0.05289 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016064 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90088 0.00000 0.00001 0.00001 0.00002 2.90090 R2 2.93360 -0.00001 -0.00002 -0.00001 -0.00002 2.93358 R3 2.07242 -0.00000 -0.00001 -0.00000 -0.00002 2.07241 R4 2.09251 -0.00000 0.00001 -0.00001 0.00000 2.09251 R5 2.92861 0.00001 -0.00000 0.00003 0.00003 2.92864 R6 2.07164 -0.00000 -0.00000 0.00000 -0.00000 2.07164 R7 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07085 R8 2.90644 -0.00000 -0.00002 0.00001 -0.00001 2.90643 R9 2.90801 -0.00000 0.00001 -0.00002 -0.00001 2.90799 R10 2.90705 0.00000 0.00001 -0.00001 0.00001 2.90705 R11 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 R12 2.06732 0.00000 0.00000 -0.00000 0.00000 2.06732 R13 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R14 2.06639 0.00000 -0.00000 0.00000 0.00000 2.06640 R15 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 R16 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 R17 2.06637 0.00000 -0.00000 0.00001 0.00000 2.06637 R18 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R19 2.06727 -0.00000 -0.00000 -0.00000 -0.00000 2.06727 R20 2.25855 -0.00000 0.00002 -0.00002 0.00000 2.25855 R21 2.25686 0.00000 0.00001 0.00000 0.00001 2.25687 A1 2.05495 -0.00001 -0.00003 -0.00003 -0.00006 2.05489 A2 1.95585 0.00000 0.00002 -0.00000 0.00002 1.95586 A3 1.92870 -0.00000 -0.00004 0.00000 -0.00004 1.92867 A4 1.92260 0.00000 0.00009 -0.00001 0.00008 1.92268 A5 1.77883 0.00001 -0.00009 0.00005 -0.00004 1.77879 A6 1.79746 -0.00000 0.00005 -0.00001 0.00004 1.79749 A7 2.05251 0.00000 -0.00001 0.00003 0.00002 2.05253 A8 1.89448 -0.00000 0.00002 -0.00002 0.00000 1.89448 A9 1.89451 -0.00000 0.00000 -0.00004 -0.00003 1.89447 A10 1.88145 -0.00000 -0.00002 0.00002 0.00000 1.88146 A11 1.88706 0.00000 0.00000 0.00000 0.00001 1.88707 A12 1.84292 0.00000 0.00001 -0.00001 -0.00000 1.84292 A13 1.93423 0.00000 -0.00000 0.00004 0.00004 1.93427 A14 1.88265 -0.00000 -0.00000 -0.00000 -0.00001 1.88264 A15 1.93577 -0.00000 -0.00002 0.00001 -0.00000 1.93577 A16 1.89953 -0.00000 0.00002 -0.00003 -0.00001 1.89952 A17 1.91167 -0.00000 0.00000 -0.00000 0.00000 1.91167 A18 1.89912 -0.00000 -0.00000 -0.00002 -0.00002 1.89909 A19 1.93154 0.00000 -0.00001 0.00001 0.00001 1.93155 A20 1.93992 0.00000 0.00001 -0.00000 0.00001 1.93993 A21 1.95356 0.00000 0.00000 -0.00001 -0.00000 1.95355 A22 1.87906 -0.00000 -0.00001 0.00001 -0.00001 1.87906 A23 1.87263 0.00000 0.00000 0.00000 0.00000 1.87264 A24 1.88400 -0.00000 0.00000 -0.00001 -0.00001 1.88399 A25 1.93912 0.00000 -0.00000 0.00001 0.00000 1.93912 A26 1.93946 -0.00000 0.00000 -0.00001 -0.00000 1.93946 A27 1.93992 -0.00000 0.00000 -0.00001 -0.00001 1.93991 A28 1.88089 0.00000 -0.00000 0.00000 0.00000 1.88090 A29 1.88123 0.00000 -0.00000 0.00000 -0.00000 1.88123 A30 1.88059 0.00000 -0.00000 0.00000 0.00000 1.88059 A31 1.93127 0.00000 -0.00000 0.00000 0.00000 1.93127 A32 1.95365 -0.00000 0.00000 -0.00000 -0.00000 1.95364 A33 1.93954 -0.00000 -0.00001 0.00001 -0.00001 1.93953 A34 1.87389 -0.00000 0.00000 -0.00001 -0.00001 1.87388 A35 1.87893 -0.00000 0.00001 -0.00001 0.00000 1.87894 A36 1.88347 0.00000 -0.00000 0.00002 0.00002 1.88349 A37 2.12622 -0.00000 -0.00002 0.00000 -0.00002 2.12620 A38 2.09168 0.00001 0.00007 0.00002 0.00009 2.09177 A39 2.06419 -0.00001 -0.00006 -0.00002 -0.00008 2.06412 D1 3.04305 0.00000 0.00009 0.00007 0.00015 3.04321 D2 -1.09983 0.00000 0.00007 0.00010 0.00018 -1.09965 D3 0.89517 0.00000 0.00009 0.00007 0.00016 0.89533 D4 -0.98361 -0.00000 0.00022 0.00002 0.00024 -0.98337 D5 1.15670 0.00000 0.00020 0.00006 0.00026 1.15696 D6 -3.13149 -0.00000 0.00022 0.00003 0.00024 -3.13125 D7 1.01015 0.00000 0.00026 0.00001 0.00027 1.01043 D8 -3.13273 0.00000 0.00024 0.00005 0.00029 -3.13243 D9 -1.13773 -0.00000 0.00026 0.00002 0.00028 -1.13745 D10 -0.24794 -0.00000 -0.00035 -0.00004 -0.00039 -0.24833 D11 2.94488 -0.00000 -0.00024 -0.00009 -0.00033 2.94455 D12 -2.51991 0.00000 -0.00044 -0.00001 -0.00045 -2.52035 D13 0.67291 0.00000 -0.00033 -0.00006 -0.00039 0.67253 D14 1.86449 -0.00000 -0.00048 -0.00002 -0.00050 1.86399 D15 -1.22588 -0.00000 -0.00037 -0.00007 -0.00044 -1.22632 D16 -1.06189 -0.00000 0.00011 0.00000 0.00011 -1.06177 D17 -3.13964 0.00000 0.00009 0.00001 0.00011 -3.13954 D18 1.06540 0.00000 0.00011 0.00004 0.00014 1.06554 D19 3.07436 -0.00000 0.00011 -0.00002 0.00010 3.07446 D20 0.99661 0.00000 0.00009 -0.00001 0.00009 0.99669 D21 -1.08153 0.00000 0.00011 0.00002 0.00012 -1.08141 D22 1.08977 -0.00000 0.00011 -0.00002 0.00009 1.08986 D23 -0.98799 -0.00000 0.00009 -0.00001 0.00008 -0.98790 D24 -3.06613 0.00000 0.00011 0.00001 0.00012 -3.06601 D25 -3.07450 0.00000 0.00005 0.00011 0.00016 -3.07433 D26 -0.98743 0.00000 0.00004 0.00013 0.00017 -0.98726 D27 1.12075 -0.00000 0.00005 0.00010 0.00015 1.12090 D28 -1.00695 0.00000 0.00006 0.00011 0.00017 -1.00678 D29 1.08012 0.00000 0.00005 0.00013 0.00017 1.08029 D30 -3.09489 0.00000 0.00006 0.00011 0.00016 -3.09473 D31 1.06735 -0.00000 0.00007 0.00007 0.00014 1.06749 D32 -3.12877 0.00000 0.00006 0.00009 0.00014 -3.12863 D33 -1.02059 -0.00000 0.00007 0.00006 0.00013 -1.02046 D34 -3.14062 0.00000 0.00013 -0.00007 0.00006 -3.14057 D35 -1.04652 0.00000 0.00013 -0.00007 0.00006 -1.04646 D36 1.04773 0.00000 0.00013 -0.00007 0.00006 1.04779 D37 1.04284 -0.00000 0.00012 -0.00010 0.00002 1.04287 D38 3.13695 -0.00000 0.00012 -0.00009 0.00003 3.13697 D39 -1.05198 -0.00000 0.00012 -0.00010 0.00002 -1.05196 D40 -1.03930 -0.00000 0.00011 -0.00007 0.00004 -1.03926 D41 1.05480 0.00000 0.00011 -0.00007 0.00004 1.05484 D42 -3.13413 -0.00000 0.00011 -0.00007 0.00004 -3.13409 D43 3.07339 -0.00000 0.00011 -0.00010 0.00002 3.07341 D44 -1.12038 -0.00000 0.00011 -0.00011 0.00000 -1.12038 D45 0.98692 -0.00000 0.00010 -0.00009 0.00001 0.98693 D46 -1.06936 0.00000 0.00010 -0.00004 0.00006 -1.06930 D47 1.02005 0.00000 0.00010 -0.00005 0.00005 1.02010 D48 3.12734 0.00000 0.00010 -0.00003 0.00006 3.12741 D49 1.00519 -0.00000 0.00012 -0.00008 0.00004 1.00523 D50 3.09460 -0.00000 0.00013 -0.00010 0.00003 3.09463 D51 -1.08129 0.00000 0.00012 -0.00008 0.00004 -1.08125 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-2.370205D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5524 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1073 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5498 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.538 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5389 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5383 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0934 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0925 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0935 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0937 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0937 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0923 -DE/DX = 0.0 ! ! R19 R(12,15) 1.094 -DE/DX = 0.0 ! ! R20 R(18,19) 1.1952 -DE/DX = 0.0 ! ! R21 R(18,20) 1.1943 -DE/DX = 0.0 ! ! A1 A(2,1,18) 117.74 -DE/DX = 0.0 ! ! A2 A(2,1,21) 112.0617 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.5065 -DE/DX = 0.0 ! ! A4 A(18,1,21) 110.1569 -DE/DX = 0.0 ! ! A5 A(18,1,22) 101.9192 -DE/DX = 0.0 ! ! A6 A(21,1,22) 102.9867 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6003 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.5457 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.5472 -DE/DX = 0.0 ! ! A10 A(3,2,16) 107.7993 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.1205 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.5917 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8235 -DE/DX = 0.0 ! ! A14 A(2,3,8) 107.8677 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.9113 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8352 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.5305 -DE/DX = 0.0 ! ! A18 A(8,3,12) 108.8114 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.6692 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1492 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9305 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6623 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.294 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9454 -DE/DX = 0.0 ! ! A25 A(3,8,9) 111.1034 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.123 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.149 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.7672 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.7863 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.75 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.6536 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.9357 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.1273 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3662 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.655 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.9152 -DE/DX = 0.0 ! ! A37 A(1,18,19) 121.8234 -DE/DX = 0.0 ! ! A38 A(1,18,20) 119.8442 -DE/DX = 0.0 ! ! A39 A(19,18,20) 118.2695 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 174.3541 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -63.0154 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 51.2894 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -56.3565 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) 66.274 -DE/DX = 0.0 ! ! D6 D(21,1,2,17) -179.4212 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 57.8775 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) -179.492 -DE/DX = 0.0 ! ! D9 D(22,1,2,17) -65.1872 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) -14.2059 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) 168.7293 -DE/DX = 0.0 ! ! D12 D(21,1,18,19) -144.3801 -DE/DX = 0.0 ! ! D13 D(21,1,18,20) 38.5551 -DE/DX = 0.0 ! ! D14 D(22,1,18,19) 106.8272 -DE/DX = 0.0 ! ! D15 D(22,1,18,20) -70.2376 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -60.8417 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -179.8883 -DE/DX = 0.0 ! ! D18 D(1,2,3,12) 61.043 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) 176.1479 -DE/DX = 0.0 ! ! D20 D(16,2,3,8) 57.1013 -DE/DX = 0.0 ! ! D21 D(16,2,3,12) -61.9674 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) 62.4392 -DE/DX = 0.0 ! ! D23 D(17,2,3,8) -56.6074 -DE/DX = 0.0 ! ! D24 D(17,2,3,12) -175.676 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -176.1557 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -56.5754 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 64.2142 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -57.694 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 61.8863 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -177.3241 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) 61.1546 -DE/DX = 0.0 ! ! D32 D(12,3,4,6) -179.2652 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -58.4756 -DE/DX = 0.0 ! ! D34 D(2,3,8,9) -179.9445 -DE/DX = 0.0 ! ! D35 D(2,3,8,10) -59.9612 -DE/DX = 0.0 ! ! D36 D(2,3,8,11) 60.0307 -DE/DX = 0.0 ! ! D37 D(4,3,8,9) 59.7506 -DE/DX = 0.0 ! ! D38 D(4,3,8,10) 179.7339 -DE/DX = 0.0 ! ! D39 D(4,3,8,11) -60.2742 -DE/DX = 0.0 ! ! D40 D(12,3,8,9) -59.5476 -DE/DX = 0.0 ! ! D41 D(12,3,8,10) 60.4357 -DE/DX = 0.0 ! ! D42 D(12,3,8,11) -179.5724 -DE/DX = 0.0 ! ! D43 D(2,3,12,13) 176.0925 -DE/DX = 0.0 ! ! D44 D(2,3,12,14) -64.1931 -DE/DX = 0.0 ! ! D45 D(2,3,12,15) 56.5461 -DE/DX = 0.0 ! ! D46 D(4,3,12,13) -61.27 -DE/DX = 0.0 ! ! D47 D(4,3,12,14) 58.4445 -DE/DX = 0.0 ! ! D48 D(4,3,12,15) 179.1836 -DE/DX = 0.0 ! ! D49 D(8,3,12,13) 57.5933 -DE/DX = 0.0 ! ! D50 D(8,3,12,14) 177.3077 -DE/DX = 0.0 ! ! D51 D(8,3,12,15) -61.9531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002398 0.012442 0.001478 2 6 0 -0.001507 -0.001028 1.536497 3 6 0 1.372293 -0.001773 2.253723 4 6 0 2.186179 -1.250605 1.874882 5 1 0 3.125489 -1.283278 2.433664 6 1 0 1.632672 -2.166421 2.102263 7 1 0 2.439706 -1.265555 0.812305 8 6 0 1.113045 -0.018989 3.770481 9 1 0 2.052269 -0.019241 4.330461 10 1 0 0.538889 0.858131 4.082175 11 1 0 0.548699 -0.908545 4.064261 12 6 0 2.175916 1.261986 1.902155 13 1 0 3.113994 1.291050 2.463274 14 1 0 2.429675 1.301974 0.840524 15 1 0 1.613957 2.167754 2.148170 16 1 0 -0.565266 0.868896 1.893151 17 1 0 -0.564609 -0.877024 1.877724 18 5 0 -1.369572 -0.121914 -0.721514 19 1 0 -2.354388 -0.478921 -0.146081 20 1 0 -1.443856 0.084350 -1.895500 21 1 0 0.557038 0.864433 -0.403303 22 1 0 0.552401 -0.860248 -0.394421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535078 0.000000 3 C 2.638671 1.549755 0.000000 4 C 3.145600 2.542030 1.538023 0.000000 5 H 4.168704 3.496738 2.179067 1.093439 0.000000 6 H 3.440086 2.771201 2.185506 1.093979 1.765862 7 H 2.873079 2.843062 2.194129 1.092506 1.760517 8 C 3.930723 2.496645 1.538850 2.502358 2.726800 9 H 4.791946 3.467645 2.185294 2.750284 2.519411 10 H 4.202412 2.740558 2.185688 3.468787 3.740819 11 H 4.202157 2.741515 2.185998 2.755309 3.072315 12 C 3.149442 2.543636 1.538343 2.512760 2.768133 13 H 4.172190 3.497818 2.179180 2.768945 2.574524 14 H 2.877824 2.844792 2.194298 2.764931 3.115411 15 H 3.444743 2.772631 2.185495 3.476680 3.778341 16 H 2.151455 1.096264 2.154579 3.473193 4.306470 17 H 2.151170 1.095850 2.158478 2.776042 3.753789 18 B 1.552396 2.642882 4.047751 4.545171 5.613331 19 H 2.407295 2.931808 4.458125 5.029566 6.109920 20 H 2.383590 3.723744 5.015393 5.401393 6.441350 21 H 1.096678 2.196320 2.911141 3.509645 4.388392 22 H 1.107306 2.184838 2.902046 2.823357 3.846791 6 7 8 9 10 6 H 0.000000 7 H 1.768291 0.000000 8 C 2.768471 3.473437 0.000000 9 H 3.122709 3.752443 1.093489 0.000000 10 H 3.776815 4.337649 1.093686 1.766847 0.000000 11 H 2.570348 3.778701 1.093665 1.767044 1.766794 12 C 3.476943 2.765108 2.502246 2.748363 2.755984 13 H 3.778723 3.117144 2.725581 2.516051 3.072366 14 H 3.775839 2.567704 3.473198 3.750694 3.778938 15 H 4.334458 3.775447 2.768511 3.120490 2.571237 16 H 3.753373 3.841089 2.670101 3.685208 2.451755 17 H 2.557539 3.211228 2.670819 3.687785 3.014643 18 B 4.600781 4.262758 5.133420 6.102620 5.261001 19 H 4.878458 4.951831 5.251103 6.298361 5.294989 20 H 5.523867 4.923058 6.217055 7.141163 6.345283 21 H 4.076876 3.091761 4.302331 5.042332 4.485519 22 H 3.017698 2.276484 4.285843 5.028062 4.795094 11 12 13 14 15 11 H 0.000000 12 C 3.468968 0.000000 13 H 3.739267 1.093476 0.000000 14 H 4.337850 1.092269 1.761172 0.000000 15 H 3.777538 1.093954 1.765789 1.767740 0.000000 16 H 3.018929 2.769239 3.747027 3.203943 2.549722 17 H 2.453852 3.476556 4.309934 3.845719 3.753660 18 B 5.215572 4.622694 5.678177 4.347608 4.730656 19 H 5.132199 5.267797 6.312268 5.199253 5.293036 20 H 6.361986 5.376966 6.420984 4.896191 5.481064 21 H 4.806521 2.844987 3.864879 2.290266 3.053807 22 H 4.458945 3.523342 4.399575 3.118405 4.093955 16 17 18 19 20 16 H 0.000000 17 H 1.745988 0.000000 18 B 2.909481 2.823861 0.000000 19 H 3.029196 2.730857 1.195174 0.000000 20 H 3.967532 3.991809 1.194281 2.051051 0.000000 21 H 2.556029 3.081209 2.187684 3.216701 2.615102 22 H 3.077678 2.531924 2.084732 2.942194 2.670309 21 22 21 H 0.000000 22 H 1.724710 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 -1.766618 -0.340579 -0.000289 2 6 0 -0.576104 0.614821 -0.162629 3 6 0 0.846943 0.022574 -0.001632 4 6 0 1.037935 -0.566510 1.406209 5 1 0 2.063206 -0.922252 1.539906 6 1 0 0.843808 0.184238 2.177884 7 1 0 0.373647 -1.414773 1.587149 8 6 0 1.859053 1.163931 -0.204112 9 1 0 2.885947 0.802221 -0.102264 10 1 0 1.758687 1.607907 -1.198577 11 1 0 1.710179 1.958612 0.532380 12 6 0 1.110646 -1.066960 -1.055138 13 1 0 2.138377 -1.433225 -0.982282 14 1 0 0.448507 -1.926294 -0.927974 15 1 0 0.967711 -0.678974 -2.067942 16 1 0 -0.635213 1.080366 -1.153371 17 1 0 -0.687089 1.435193 0.555395 18 5 0 -3.193075 0.271318 -0.027377 19 1 0 -3.376587 1.447237 0.082067 20 1 0 -4.145504 -0.444729 -0.107783 21 1 0 -1.707781 -1.192632 -0.688219 22 1 0 -1.743658 -0.823149 0.996067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1038194 1.4396286 1.4161295 ********************************************************************** 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 -- -10.18100 -10.16404 -10.15599 -10.15555 -10.15489 Alpha occ. eigenvalues -- -10.15224 -6.74435 -0.82731 -0.74320 -0.68705 Alpha occ. eigenvalues -- -0.68642 -0.63395 -0.53301 -0.49050 -0.46241 Alpha occ. eigenvalues -- -0.45491 -0.43740 -0.42970 -0.40023 -0.38261 Alpha occ. eigenvalues -- -0.37313 -0.36684 -0.35493 -0.35019 -0.33321 Alpha occ. eigenvalues -- -0.32202 -0.31202 -0.30152 Alpha virt. eigenvalues -- -0.05481 -0.00316 0.01535 0.02217 0.02391 Alpha virt. eigenvalues -- 0.03564 0.04036 0.04869 0.05114 0.05434 Alpha virt. eigenvalues -- 0.06052 0.06831 0.07494 0.08073 0.08511 Alpha virt. eigenvalues -- 0.09320 0.10206 0.10543 0.11255 0.11740 Alpha virt. eigenvalues -- 0.12539 0.12823 0.14367 0.14902 0.15948 Alpha virt. eigenvalues -- 0.16453 0.16746 0.17128 0.17973 0.19637 Alpha virt. eigenvalues -- 0.20314 0.20828 0.21531 0.22020 0.23011 Alpha virt. eigenvalues -- 0.23228 0.23959 0.24478 0.24884 0.25226 Alpha virt. eigenvalues -- 0.25392 0.25964 0.26189 0.27597 0.28301 Alpha virt. eigenvalues -- 0.29727 0.30944 0.31228 0.32206 0.36761 Alpha virt. eigenvalues -- 0.37757 0.38617 0.39589 0.41088 0.41708 Alpha virt. eigenvalues -- 0.43733 0.44386 0.45191 0.46221 0.47203 Alpha virt. eigenvalues -- 0.47781 0.50654 0.50781 0.51855 0.52928 Alpha virt. eigenvalues -- 0.53900 0.55139 0.55624 0.56798 0.57463 Alpha virt. eigenvalues -- 0.58667 0.59005 0.59743 0.61040 0.61475 Alpha virt. eigenvalues -- 0.63165 0.64380 0.64537 0.65463 0.65957 Alpha virt. eigenvalues -- 0.66533 0.67348 0.69955 0.72577 0.73662 Alpha virt. eigenvalues -- 0.74031 0.74967 0.75281 0.75987 0.77078 Alpha virt. eigenvalues -- 0.80330 0.81233 0.83117 0.86525 0.87074 Alpha virt. eigenvalues -- 0.88154 0.89765 0.90920 0.92386 0.95256 Alpha virt. eigenvalues -- 0.97386 1.01709 1.03263 1.03487 1.07071 Alpha virt. eigenvalues -- 1.08240 1.10824 1.12932 1.13471 1.15815 Alpha virt. eigenvalues -- 1.17150 1.19926 1.22395 1.23167 1.24579 Alpha virt. eigenvalues -- 1.26213 1.28258 1.31887 1.36305 1.36823 Alpha virt. eigenvalues -- 1.37683 1.38160 1.40339 1.45608 1.48190 Alpha virt. eigenvalues -- 1.49061 1.50403 1.51191 1.54431 1.56571 Alpha virt. eigenvalues -- 1.59248 1.60502 1.68123 1.72303 1.73682 Alpha virt. eigenvalues -- 1.76723 1.79351 1.84425 1.85865 1.87852 Alpha virt. eigenvalues -- 1.88394 1.89617 1.91124 1.91815 1.94151 Alpha virt. eigenvalues -- 1.95857 1.97848 2.00497 2.01353 2.03859 Alpha virt. eigenvalues -- 2.07300 2.10670 2.14682 2.14955 2.19893 Alpha virt. eigenvalues -- 2.20626 2.21345 2.23298 2.24371 2.26772 Alpha virt. eigenvalues -- 2.29284 2.29716 2.31179 2.33364 2.35265 Alpha virt. eigenvalues -- 2.35907 2.36280 2.37359 2.39255 2.40877 Alpha virt. eigenvalues -- 2.41500 2.42079 2.44125 2.45591 2.49445 Alpha virt. eigenvalues -- 2.49977 2.50225 2.52537 2.62128 2.64996 Alpha virt. eigenvalues -- 2.66526 2.67839 2.71138 2.74735 2.75147 Alpha virt. eigenvalues -- 2.76098 2.76995 2.78677 2.82421 2.89811 Alpha virt. eigenvalues -- 2.92287 2.92768 2.97413 2.98009 2.99543 Alpha virt. eigenvalues -- 3.07220 3.14969 3.16814 3.18410 3.23014 Alpha virt. eigenvalues -- 3.23841 3.25371 3.28551 3.29413 3.31928 Alpha virt. eigenvalues -- 3.32837 3.34641 3.37039 3.38579 3.49300 Alpha virt. eigenvalues -- 3.53011 3.56221 3.57233 3.58613 3.61392 Alpha virt. eigenvalues -- 3.62008 3.62922 3.66184 3.67487 3.68950 Alpha virt. eigenvalues -- 3.71158 3.72923 3.74098 3.75183 3.77765 Alpha virt. eigenvalues -- 3.83677 3.93417 3.93813 3.96317 3.99087 Alpha virt. eigenvalues -- 4.04473 4.13719 4.20050 4.23011 4.23299 Alpha virt. eigenvalues -- 4.24612 4.27572 4.30324 4.35072 4.36663 Alpha virt. eigenvalues -- 4.43156 4.51150 4.51401 4.57334 14.67258 Alpha virt. eigenvalues -- 23.75385 23.94549 23.96457 24.04804 24.06358 Alpha virt. eigenvalues -- 24.09902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.707953 -0.118955 0.206818 -0.030748 0.001092 -0.007104 2 C -0.118955 5.688295 -0.155248 -0.014618 0.029498 -0.012833 3 C 0.206818 -0.155248 5.032561 0.239001 -0.020658 0.005203 4 C -0.030748 -0.014618 0.239001 5.310383 0.409353 0.387955 5 H 0.001092 0.029498 -0.020658 0.409353 0.560245 -0.030216 6 H -0.007104 -0.012833 0.005203 0.387955 -0.030216 0.562835 7 H 0.006962 -0.024652 -0.026811 0.409103 -0.030237 -0.032264 8 C -0.107676 0.116791 0.046441 -0.073556 -0.019233 -0.012709 9 H -0.000934 0.032473 -0.038763 -0.015990 0.002372 -0.000082 10 H -0.000137 -0.023789 -0.000414 0.030772 0.000020 -0.000100 11 H -0.000019 -0.022141 -0.001891 -0.028072 -0.000121 0.001523 12 C 0.008809 -0.052660 0.269452 -0.135058 -0.020194 0.020016 13 H -0.000367 0.032534 -0.025794 -0.020378 0.002073 0.000008 14 H 0.008927 -0.027896 -0.021789 -0.013468 -0.000010 0.000007 15 H -0.005784 -0.015521 0.008003 0.021242 0.000001 -0.000430 16 H -0.067840 0.433258 -0.031769 0.012734 -0.000334 0.000042 17 H -0.065548 0.430805 -0.031438 -0.010793 -0.000157 0.001236 18 B 0.277783 -0.005917 -0.008804 0.003346 -0.000275 -0.000129 19 H -0.092317 0.023584 -0.012001 0.001710 0.000001 -0.000003 20 H -0.090294 0.028870 -0.000706 -0.000184 -0.000001 0.000003 21 H 0.371467 -0.030235 -0.001628 -0.003083 -0.000097 0.000129 22 H 0.373583 -0.051742 0.005670 -0.004643 -0.000194 0.000106 7 8 9 10 11 12 1 C 0.006962 -0.107676 -0.000934 -0.000137 -0.000019 0.008809 2 C -0.024652 0.116791 0.032473 -0.023789 -0.022141 -0.052660 3 C -0.026811 0.046441 -0.038763 -0.000414 -0.001891 0.269452 4 C 0.409103 -0.073556 -0.015990 0.030772 -0.028072 -0.135058 5 H -0.030237 -0.019233 0.002372 0.000020 -0.000121 -0.020194 6 H -0.032264 -0.012709 -0.000082 -0.000100 0.001523 0.020016 7 H 0.575369 0.021794 0.000065 -0.000456 0.000014 -0.012196 8 C 0.021794 5.444478 0.412364 0.396199 0.396350 -0.081227 9 H 0.000065 0.412364 0.565148 -0.030540 -0.030553 -0.014448 10 H -0.000456 0.396199 -0.030540 0.564858 -0.029750 -0.027987 11 H 0.000014 0.396350 -0.030553 -0.029750 0.564614 0.030261 12 C -0.012196 -0.081227 -0.014448 -0.027987 0.030261 5.309226 13 H -0.000003 -0.018499 0.002462 -0.000100 0.000031 0.411361 14 H 0.002085 0.022246 0.000065 0.000005 -0.000454 0.407030 15 H 0.000024 -0.013606 -0.000112 0.001441 -0.000095 0.385862 16 H -0.000225 -0.004047 -0.000100 0.003266 -0.000261 -0.012637 17 H -0.000434 -0.007068 -0.000056 -0.000251 0.003291 0.012249 18 B 0.000600 0.001561 -0.000199 0.000158 0.000314 -0.001708 19 H -0.000003 -0.000247 0.000001 0.000003 0.000009 -0.001490 20 H 0.000014 0.000128 -0.000000 -0.000000 0.000000 -0.000018 21 H -0.000472 0.000043 -0.000009 0.000050 0.000022 -0.008160 22 H -0.000759 0.000014 -0.000025 0.000018 0.000042 -0.007961 13 14 15 16 17 18 1 C -0.000367 0.008927 -0.005784 -0.067840 -0.065548 0.277783 2 C 0.032534 -0.027896 -0.015521 0.433258 0.430805 -0.005917 3 C -0.025794 -0.021789 0.008003 -0.031769 -0.031438 -0.008804 4 C -0.020378 -0.013468 0.021242 0.012734 -0.010793 0.003346 5 H 0.002073 -0.000010 0.000001 -0.000334 -0.000157 -0.000275 6 H 0.000008 0.000007 -0.000430 0.000042 0.001236 -0.000129 7 H -0.000003 0.002085 0.000024 -0.000225 -0.000434 0.000600 8 C -0.018499 0.022246 -0.013606 -0.004047 -0.007068 0.001561 9 H 0.002462 0.000065 -0.000112 -0.000100 -0.000056 -0.000199 10 H -0.000100 0.000005 0.001441 0.003266 -0.000251 0.000158 11 H 0.000031 -0.000454 -0.000095 -0.000261 0.003291 0.000314 12 C 0.411361 0.407030 0.385862 -0.012637 0.012249 -0.001708 13 H 0.561875 -0.030425 -0.030455 -0.000170 -0.000316 -0.000265 14 H -0.030425 0.572747 -0.031829 -0.000335 -0.000202 0.000802 15 H -0.030455 -0.031829 0.563549 0.001327 0.000070 -0.000190 16 H -0.000170 -0.000335 0.001327 0.598885 -0.035442 -0.002544 17 H -0.000316 -0.000202 0.000070 -0.035442 0.593571 0.001080 18 B -0.000265 0.000802 -0.000190 -0.002544 0.001080 3.755482 19 H 0.000001 -0.000000 0.000002 0.000690 0.001732 0.462956 20 H -0.000002 0.000017 0.000003 0.000029 -0.000015 0.457345 21 H -0.000056 -0.000891 0.000100 -0.004557 0.008043 -0.014893 22 H -0.000104 -0.000271 0.000143 0.008298 -0.005164 -0.010108 19 20 21 22 1 C -0.092317 -0.090294 0.371467 0.373583 2 C 0.023584 0.028870 -0.030235 -0.051742 3 C -0.012001 -0.000706 -0.001628 0.005670 4 C 0.001710 -0.000184 -0.003083 -0.004643 5 H 0.000001 -0.000001 -0.000097 -0.000194 6 H -0.000003 0.000003 0.000129 0.000106 7 H -0.000003 0.000014 -0.000472 -0.000759 8 C -0.000247 0.000128 0.000043 0.000014 9 H 0.000001 -0.000000 -0.000009 -0.000025 10 H 0.000003 -0.000000 0.000050 0.000018 11 H 0.000009 0.000000 0.000022 0.000042 12 C -0.001490 -0.000018 -0.008160 -0.007961 13 H 0.000001 -0.000002 -0.000056 -0.000104 14 H -0.000000 0.000017 -0.000891 -0.000271 15 H 0.000002 0.000003 0.000100 0.000143 16 H 0.000690 0.000029 -0.004557 0.008298 17 H 0.001732 -0.000015 0.008043 -0.005164 18 B 0.462956 0.457345 -0.014893 -0.010108 19 H 0.659149 -0.022131 0.004387 0.004622 20 H -0.022131 0.656729 -0.003499 -0.000017 21 H 0.004387 -0.003499 0.577751 -0.023106 22 H 0.004622 -0.000017 -0.023106 0.571742 Mulliken charges: 1 1 C -0.375672 2 C -0.259903 3 C 0.564564 4 C -0.475010 5 H 0.117072 6 H 0.116808 7 H 0.112481 8 C -0.520540 9 H 0.116861 10 H 0.116733 11 H 0.116886 12 C -0.478524 13 H 0.116589 14 H 0.113641 15 H 0.116252 16 H 0.101733 17 H 0.104804 18 B 0.083603 19 H -0.030656 20 H -0.026271 21 H 0.128693 22 H 0.139856 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107123 2 C -0.053367 3 C 0.564564 4 C -0.128649 8 C -0.170060 12 C -0.132042 18 B 0.026676 Electronic spatial extent (au): = 1022.5937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5828 Y= -0.3049 Z= 0.0499 Tot= 0.6596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6022 YY= -50.2398 ZZ= -47.9798 XY= 0.6988 XZ= -0.0683 YZ= -0.1609 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9949 YY= 0.3675 ZZ= 2.6274 XY= 0.6988 XZ= -0.0683 YZ= -0.1609 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.1965 YYY= -3.4347 ZZZ= -1.3650 XYY= 6.7546 XXY= -4.5443 XXZ= 0.7818 XZZ= 0.2845 YZZ= 1.5187 YYZ= 0.8281 XYZ= 0.5940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1146.3391 YYYY= -289.7065 ZZZZ= -256.5679 XXXY= 4.1440 XXXZ= 0.7330 YYYX= 10.2086 YYYZ= 1.0900 ZZZX= -1.6751 ZZZY= -0.9375 XXYY= -234.7180 XXZZ= -207.6515 YYZZ= -89.7507 XXYZ= -2.5548 YYXZ= 1.1715 ZZXY= 3.2849 N-N= 3.121805186071D+02 E-N=-1.230942261221D+03 KE= 2.612120067735D+02 B after Tr= -0.000073 0.002731 0.000116 Rot= 1.000000 -0.000331 -0.000085 -0.000335 Ang= -0.05 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,8,B9,3,A8,2,D7,0 H,8,B10,3,A9,2,D8,0 C,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,12,B13,3,A12,2,D11,0 H,12,B14,3,A13,2,D12,0 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 B,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53507827 B2=1.54975475 B3=1.53802292 B4=1.09343851 B5=1.09397938 B6=1.09250552 B7=1.53885047 B8=1.09348886 B9=1.09368582 B10=1.09366451 B11=1.53834263 B12=1.09347578 B13=1.09226924 B14=1.09395449 B15=1.09626372 B16=1.09585005 B17=1.55239599 B18=1.19517367 B19=1.1942812 B20=1.09667843 B21=1.10730628 A1=117.60027248 A2=110.82349937 A3=110.66920612 A4=111.14921311 A5=111.93047211 A6=107.86769076 A7=111.10342522 A8=111.12302387 A9=111.14901485 A10=110.91133937 A11=110.65359129 A12=111.93573398 A13=111.12725244 A14=108.54569923 A15=108.54720649 A16=117.73999071 A17=121.82336591 A18=119.84422693 A19=112.06169643 A20=110.50647746 D1=-60.84174776 D2=-176.15568479 D3=-56.57544303 D4=64.21416136 D5=-179.88834252 D6=-179.94448264 D7=-59.9611998 D8=60.03074115 D9=61.04300702 D10=176.09251718 D11=-64.19306049 D12=56.54610709 D13=122.63049386 D14=-123.06467716 D15=174.35411995 D16=-14.20591238 D17=168.72928958 D18=-56.35650771 D19=57.87748482 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C6H15B1\ESSELMAN\23-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H15B (3,3-dimethylbutyl)bo rane C1\\0,1\C,-0.0023977103,0.0124424366,0.0014784104\C,-0.0015072065 ,-0.0010283374,1.5364973155\C,1.3722926614,-0.0017727947,2.253723338\C ,2.1861793793,-1.2506049656,1.8748815346\H,3.1254887644,-1.2832784501, 2.4336642255\H,1.6326719961,-2.1664205996,2.1022626604\H,2.4397056499, -1.2655547359,0.8123048294\C,1.1130450054,-0.0189888436,3.7704813992\H ,2.0522685367,-0.019240815,4.3304608477\H,0.5388885065,0.8581314045,4. 0821752622\H,0.5486991197,-0.9085445239,4.0642610492\C,2.1759164142,1. 2619860923,1.9021548862\H,3.1139944989,1.2910496644,2.4632735066\H,2.4 29675067,1.3019742716,0.8405242604\H,1.6139571949,2.1677536926,2.14816 97776\H,-0.5652663224,0.8688959064,1.8931506627\H,-0.5646091761,-0.877 0235034,1.877724476\B,-1.3695715692,-0.1219136683,-0.7215135615\H,-2.3 543877537,-0.478920973,-0.1460807029\H,-1.4438561518,0.0843503418,-1.8 955001619\H,0.5570379918,0.8644326486,-0.4033029563\H,0.5524013489,-0. 8602481751,-0.394420951\\Version=ES64L-G16RevC.01\State=1-A\HF=-262.59 18452\RMSD=9.174e-09\RMSF=3.338e-06\Dipole=0.2387647,0.0111866,0.10104 18\Quadrupole=-1.1447754,1.826207,-0.6814316,-0.456581,-1.3846033,0.17 48535\PG=C01 [X(C6H15B1)]\\@ The archive entry for this job was punched. ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 56 minutes 42.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 37.4 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 09:21:18 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262228/Gau-4069.chk" ----------------------------------- C6H15B (3,3-dimethylbutyl)borane C1 ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0023977103,0.0124424366,0.0014784104 C,0,-0.0015072065,-0.0010283374,1.5364973155 C,0,1.3722926614,-0.0017727947,2.253723338 C,0,2.1861793793,-1.2506049656,1.8748815346 H,0,3.1254887644,-1.2832784501,2.4336642255 H,0,1.6326719961,-2.1664205996,2.1022626604 H,0,2.4397056499,-1.2655547359,0.8123048294 C,0,1.1130450054,-0.0189888436,3.7704813992 H,0,2.0522685367,-0.019240815,4.3304608477 H,0,0.5388885065,0.8581314045,4.0821752622 H,0,0.5486991197,-0.9085445239,4.0642610492 C,0,2.1759164142,1.2619860923,1.9021548862 H,0,3.1139944989,1.2910496644,2.4632735066 H,0,2.429675067,1.3019742716,0.8405242604 H,0,1.6139571949,2.1677536926,2.1481697776 H,0,-0.5652663224,0.8688959064,1.8931506627 H,0,-0.5646091761,-0.8770235034,1.877724476 B,0,-1.3695715692,-0.1219136683,-0.7215135615 H,0,-2.3543877537,-0.478920973,-0.1460807029 H,0,-1.4438561518,0.0843503418,-1.8955001619 H,0,0.5570379918,0.8644326486,-0.4033029563 H,0,0.5524013489,-0.8602481751,-0.394420951 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5524 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1073 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5498 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0963 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0959 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.538 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5389 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5383 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0934 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.094 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0925 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0937 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0937 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0923 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.094 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.1952 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.1943 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 117.74 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 112.0617 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.5065 calculate D2E/DX2 analytically ! ! A4 A(18,1,21) 110.1569 calculate D2E/DX2 analytically ! ! A5 A(18,1,22) 101.9192 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 102.9867 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.6003 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 108.5457 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.5472 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 107.7993 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 108.1205 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 105.5917 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.8235 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 107.8677 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 110.9113 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 108.8352 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.5305 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 108.8114 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.6692 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.1492 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.9305 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.6623 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.294 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.9454 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 111.1034 calculate D2E/DX2 analytically ! ! A26 A(3,8,10) 111.123 calculate D2E/DX2 analytically ! ! A27 A(3,8,11) 111.149 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.7672 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 107.7863 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.75 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 110.6536 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 111.9357 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.1273 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.3662 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.655 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 107.9152 calculate D2E/DX2 analytically ! ! A37 A(1,18,19) 121.8234 calculate D2E/DX2 analytically ! ! A38 A(1,18,20) 119.8442 calculate D2E/DX2 analytically ! ! A39 A(19,18,20) 118.2695 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 174.3541 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -63.0154 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 51.2894 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) -56.3565 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,16) 66.274 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,17) -179.4212 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) 57.8775 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,16) -179.492 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,17) -65.1872 calculate D2E/DX2 analytically ! ! D10 D(2,1,18,19) -14.2059 calculate D2E/DX2 analytically ! ! D11 D(2,1,18,20) 168.7293 calculate D2E/DX2 analytically ! ! D12 D(21,1,18,19) -144.3801 calculate D2E/DX2 analytically ! ! D13 D(21,1,18,20) 38.5551 calculate D2E/DX2 analytically ! ! D14 D(22,1,18,19) 106.8272 calculate D2E/DX2 analytically ! ! D15 D(22,1,18,20) -70.2376 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -60.8417 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -179.8883 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,12) 61.043 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) 176.1479 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,8) 57.1013 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,12) -61.9674 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) 62.4392 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,8) -56.6074 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,12) -175.676 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -176.1557 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) -56.5754 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 64.2142 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) -57.694 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,6) 61.8863 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,7) -177.3241 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,5) 61.1546 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,6) -179.2652 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) -58.4756 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,9) -179.9445 calculate D2E/DX2 analytically ! ! D35 D(2,3,8,10) -59.9612 calculate D2E/DX2 analytically ! ! D36 D(2,3,8,11) 60.0307 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,9) 59.7506 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,10) 179.7339 calculate D2E/DX2 analytically ! ! D39 D(4,3,8,11) -60.2742 calculate D2E/DX2 analytically ! ! D40 D(12,3,8,9) -59.5476 calculate D2E/DX2 analytically ! ! D41 D(12,3,8,10) 60.4357 calculate D2E/DX2 analytically ! ! D42 D(12,3,8,11) -179.5724 calculate D2E/DX2 analytically ! ! D43 D(2,3,12,13) 176.0925 calculate D2E/DX2 analytically ! ! D44 D(2,3,12,14) -64.1931 calculate D2E/DX2 analytically ! ! D45 D(2,3,12,15) 56.5461 calculate D2E/DX2 analytically ! ! D46 D(4,3,12,13) -61.27 calculate D2E/DX2 analytically ! ! D47 D(4,3,12,14) 58.4445 calculate D2E/DX2 analytically ! ! D48 D(4,3,12,15) 179.1836 calculate D2E/DX2 analytically ! ! D49 D(8,3,12,13) 57.5933 calculate D2E/DX2 analytically ! ! D50 D(8,3,12,14) 177.3077 calculate D2E/DX2 analytically ! ! D51 D(8,3,12,15) -61.9531 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002398 0.012442 0.001478 2 6 0 -0.001507 -0.001028 1.536497 3 6 0 1.372293 -0.001773 2.253723 4 6 0 2.186179 -1.250605 1.874882 5 1 0 3.125489 -1.283278 2.433664 6 1 0 1.632672 -2.166421 2.102263 7 1 0 2.439706 -1.265555 0.812305 8 6 0 1.113045 -0.018989 3.770481 9 1 0 2.052269 -0.019241 4.330461 10 1 0 0.538889 0.858131 4.082175 11 1 0 0.548699 -0.908545 4.064261 12 6 0 2.175916 1.261986 1.902155 13 1 0 3.113994 1.291050 2.463274 14 1 0 2.429675 1.301974 0.840524 15 1 0 1.613957 2.167754 2.148170 16 1 0 -0.565266 0.868896 1.893151 17 1 0 -0.564609 -0.877024 1.877724 18 5 0 -1.369572 -0.121914 -0.721514 19 1 0 -2.354388 -0.478921 -0.146081 20 1 0 -1.443856 0.084350 -1.895500 21 1 0 0.557038 0.864433 -0.403303 22 1 0 0.552401 -0.860248 -0.394421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535078 0.000000 3 C 2.638671 1.549755 0.000000 4 C 3.145600 2.542030 1.538023 0.000000 5 H 4.168704 3.496738 2.179067 1.093439 0.000000 6 H 3.440086 2.771201 2.185506 1.093979 1.765862 7 H 2.873079 2.843062 2.194129 1.092506 1.760517 8 C 3.930723 2.496645 1.538850 2.502358 2.726800 9 H 4.791946 3.467645 2.185294 2.750284 2.519411 10 H 4.202412 2.740558 2.185688 3.468787 3.740819 11 H 4.202157 2.741515 2.185998 2.755309 3.072315 12 C 3.149442 2.543636 1.538343 2.512760 2.768133 13 H 4.172190 3.497818 2.179180 2.768945 2.574524 14 H 2.877824 2.844792 2.194298 2.764931 3.115411 15 H 3.444743 2.772631 2.185495 3.476680 3.778341 16 H 2.151455 1.096264 2.154579 3.473193 4.306470 17 H 2.151170 1.095850 2.158478 2.776042 3.753789 18 B 1.552396 2.642882 4.047751 4.545171 5.613331 19 H 2.407295 2.931808 4.458125 5.029566 6.109920 20 H 2.383590 3.723744 5.015393 5.401393 6.441350 21 H 1.096678 2.196320 2.911141 3.509645 4.388392 22 H 1.107306 2.184838 2.902046 2.823357 3.846791 6 7 8 9 10 6 H 0.000000 7 H 1.768291 0.000000 8 C 2.768471 3.473437 0.000000 9 H 3.122709 3.752443 1.093489 0.000000 10 H 3.776815 4.337649 1.093686 1.766847 0.000000 11 H 2.570348 3.778701 1.093665 1.767044 1.766794 12 C 3.476943 2.765108 2.502246 2.748363 2.755984 13 H 3.778723 3.117144 2.725581 2.516051 3.072366 14 H 3.775839 2.567704 3.473198 3.750694 3.778938 15 H 4.334458 3.775447 2.768511 3.120490 2.571237 16 H 3.753373 3.841089 2.670101 3.685208 2.451755 17 H 2.557539 3.211228 2.670819 3.687785 3.014643 18 B 4.600781 4.262758 5.133420 6.102620 5.261001 19 H 4.878458 4.951831 5.251103 6.298361 5.294989 20 H 5.523867 4.923058 6.217055 7.141163 6.345283 21 H 4.076876 3.091761 4.302331 5.042332 4.485519 22 H 3.017698 2.276484 4.285843 5.028062 4.795094 11 12 13 14 15 11 H 0.000000 12 C 3.468968 0.000000 13 H 3.739267 1.093476 0.000000 14 H 4.337850 1.092269 1.761172 0.000000 15 H 3.777538 1.093954 1.765789 1.767740 0.000000 16 H 3.018929 2.769239 3.747027 3.203943 2.549722 17 H 2.453852 3.476556 4.309934 3.845719 3.753660 18 B 5.215572 4.622694 5.678177 4.347608 4.730656 19 H 5.132199 5.267797 6.312268 5.199253 5.293036 20 H 6.361986 5.376966 6.420984 4.896191 5.481064 21 H 4.806521 2.844987 3.864879 2.290266 3.053807 22 H 4.458945 3.523342 4.399575 3.118405 4.093955 16 17 18 19 20 16 H 0.000000 17 H 1.745988 0.000000 18 B 2.909481 2.823861 0.000000 19 H 3.029196 2.730857 1.195174 0.000000 20 H 3.967532 3.991809 1.194281 2.051051 0.000000 21 H 2.556029 3.081209 2.187684 3.216701 2.615102 22 H 3.077678 2.531924 2.084732 2.942194 2.670309 21 22 21 H 0.000000 22 H 1.724710 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 -1.766618 -0.340579 -0.000289 2 6 0 -0.576104 0.614821 -0.162629 3 6 0 0.846943 0.022574 -0.001632 4 6 0 1.037935 -0.566510 1.406209 5 1 0 2.063206 -0.922252 1.539906 6 1 0 0.843808 0.184238 2.177884 7 1 0 0.373647 -1.414773 1.587149 8 6 0 1.859053 1.163931 -0.204112 9 1 0 2.885947 0.802221 -0.102264 10 1 0 1.758687 1.607907 -1.198577 11 1 0 1.710179 1.958612 0.532380 12 6 0 1.110646 -1.066960 -1.055138 13 1 0 2.138377 -1.433225 -0.982282 14 1 0 0.448507 -1.926294 -0.927974 15 1 0 0.967711 -0.678974 -2.067942 16 1 0 -0.635213 1.080366 -1.153371 17 1 0 -0.687089 1.435193 0.555395 18 5 0 -3.193075 0.271318 -0.027377 19 1 0 -3.376587 1.447237 0.082067 20 1 0 -4.145504 -0.444729 -0.107783 21 1 0 -1.707781 -1.192632 -0.688219 22 1 0 -1.743658 -0.823149 0.996067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1038194 1.4396286 1.4161295 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 312.1805186071 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-1704971/262228/Gau-4069.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) = -262.591845195 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 0.95848073D+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=780848578. 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= 6.02D+01 1.94D+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= 4.19D+00 3.62D-01. 66 vectors produced by pass 2 Test12= 1.02D-14 1.45D-09 XBig12= 4.78D-02 3.65D-02. 66 vectors produced by pass 3 Test12= 1.02D-14 1.45D-09 XBig12= 1.25D-04 1.48D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.45D-09 XBig12= 1.11D-07 4.35D-05. 31 vectors produced by pass 5 Test12= 1.02D-14 1.45D-09 XBig12= 8.64D-11 8.88D-07. 6 vectors produced by pass 6 Test12= 1.02D-14 1.45D-09 XBig12= 6.40D-14 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 367 with 69 vectors. Isotropic polarizability for W= 0.000000 88.98 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 -- -10.18100 -10.16404 -10.15599 -10.15555 -10.15489 Alpha occ. eigenvalues -- -10.15224 -6.74435 -0.82731 -0.74320 -0.68705 Alpha occ. eigenvalues -- -0.68642 -0.63395 -0.53301 -0.49050 -0.46241 Alpha occ. eigenvalues -- -0.45491 -0.43740 -0.42970 -0.40023 -0.38261 Alpha occ. eigenvalues -- -0.37313 -0.36684 -0.35493 -0.35019 -0.33321 Alpha occ. eigenvalues -- -0.32202 -0.31202 -0.30152 Alpha virt. eigenvalues -- -0.05481 -0.00316 0.01535 0.02217 0.02391 Alpha virt. eigenvalues -- 0.03564 0.04036 0.04869 0.05114 0.05434 Alpha virt. eigenvalues -- 0.06052 0.06831 0.07494 0.08073 0.08511 Alpha virt. eigenvalues -- 0.09320 0.10206 0.10543 0.11255 0.11740 Alpha virt. eigenvalues -- 0.12539 0.12823 0.14367 0.14902 0.15948 Alpha virt. eigenvalues -- 0.16453 0.16746 0.17128 0.17973 0.19637 Alpha virt. eigenvalues -- 0.20314 0.20828 0.21531 0.22020 0.23011 Alpha virt. eigenvalues -- 0.23228 0.23959 0.24478 0.24884 0.25226 Alpha virt. eigenvalues -- 0.25392 0.25964 0.26189 0.27597 0.28301 Alpha virt. eigenvalues -- 0.29727 0.30944 0.31228 0.32206 0.36761 Alpha virt. eigenvalues -- 0.37757 0.38617 0.39589 0.41088 0.41708 Alpha virt. eigenvalues -- 0.43733 0.44386 0.45191 0.46221 0.47203 Alpha virt. eigenvalues -- 0.47781 0.50654 0.50781 0.51855 0.52928 Alpha virt. eigenvalues -- 0.53900 0.55139 0.55624 0.56798 0.57463 Alpha virt. eigenvalues -- 0.58667 0.59005 0.59743 0.61040 0.61475 Alpha virt. eigenvalues -- 0.63165 0.64380 0.64537 0.65463 0.65956 Alpha virt. eigenvalues -- 0.66533 0.67348 0.69955 0.72577 0.73662 Alpha virt. eigenvalues -- 0.74031 0.74967 0.75281 0.75987 0.77078 Alpha virt. eigenvalues -- 0.80330 0.81233 0.83117 0.86525 0.87074 Alpha virt. eigenvalues -- 0.88154 0.89765 0.90920 0.92386 0.95256 Alpha virt. eigenvalues -- 0.97386 1.01709 1.03263 1.03487 1.07071 Alpha virt. eigenvalues -- 1.08240 1.10824 1.12932 1.13471 1.15815 Alpha virt. eigenvalues -- 1.17150 1.19926 1.22395 1.23167 1.24579 Alpha virt. eigenvalues -- 1.26213 1.28258 1.31887 1.36305 1.36823 Alpha virt. eigenvalues -- 1.37683 1.38160 1.40339 1.45608 1.48190 Alpha virt. eigenvalues -- 1.49061 1.50403 1.51191 1.54431 1.56571 Alpha virt. eigenvalues -- 1.59248 1.60502 1.68123 1.72303 1.73682 Alpha virt. eigenvalues -- 1.76723 1.79351 1.84425 1.85865 1.87852 Alpha virt. eigenvalues -- 1.88394 1.89617 1.91124 1.91815 1.94151 Alpha virt. eigenvalues -- 1.95857 1.97848 2.00497 2.01353 2.03859 Alpha virt. eigenvalues -- 2.07300 2.10670 2.14682 2.14955 2.19893 Alpha virt. eigenvalues -- 2.20626 2.21345 2.23298 2.24371 2.26772 Alpha virt. eigenvalues -- 2.29284 2.29716 2.31179 2.33364 2.35265 Alpha virt. eigenvalues -- 2.35907 2.36280 2.37359 2.39255 2.40877 Alpha virt. eigenvalues -- 2.41500 2.42079 2.44125 2.45591 2.49445 Alpha virt. eigenvalues -- 2.49977 2.50225 2.52537 2.62128 2.64996 Alpha virt. eigenvalues -- 2.66526 2.67839 2.71138 2.74735 2.75147 Alpha virt. eigenvalues -- 2.76098 2.76995 2.78677 2.82421 2.89811 Alpha virt. eigenvalues -- 2.92287 2.92768 2.97413 2.98009 2.99543 Alpha virt. eigenvalues -- 3.07220 3.14969 3.16814 3.18410 3.23014 Alpha virt. eigenvalues -- 3.23841 3.25371 3.28550 3.29413 3.31928 Alpha virt. eigenvalues -- 3.32837 3.34641 3.37039 3.38579 3.49300 Alpha virt. eigenvalues -- 3.53011 3.56221 3.57233 3.58613 3.61392 Alpha virt. eigenvalues -- 3.62008 3.62922 3.66184 3.67487 3.68950 Alpha virt. eigenvalues -- 3.71158 3.72923 3.74098 3.75183 3.77765 Alpha virt. eigenvalues -- 3.83677 3.93417 3.93813 3.96317 3.99087 Alpha virt. eigenvalues -- 4.04473 4.13719 4.20050 4.23011 4.23299 Alpha virt. eigenvalues -- 4.24612 4.27572 4.30324 4.35072 4.36663 Alpha virt. eigenvalues -- 4.43156 4.51150 4.51401 4.57334 14.67258 Alpha virt. eigenvalues -- 23.75385 23.94549 23.96457 24.04804 24.06358 Alpha virt. eigenvalues -- 24.09902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.707953 -0.118956 0.206818 -0.030748 0.001092 -0.007104 2 C -0.118956 5.688296 -0.155248 -0.014618 0.029498 -0.012833 3 C 0.206818 -0.155248 5.032561 0.239002 -0.020658 0.005203 4 C -0.030748 -0.014618 0.239002 5.310383 0.409353 0.387955 5 H 0.001092 0.029498 -0.020658 0.409353 0.560245 -0.030216 6 H -0.007104 -0.012833 0.005203 0.387955 -0.030216 0.562835 7 H 0.006962 -0.024652 -0.026811 0.409103 -0.030237 -0.032264 8 C -0.107676 0.116792 0.046441 -0.073556 -0.019233 -0.012709 9 H -0.000934 0.032473 -0.038763 -0.015990 0.002372 -0.000082 10 H -0.000137 -0.023789 -0.000414 0.030772 0.000020 -0.000100 11 H -0.000019 -0.022141 -0.001892 -0.028072 -0.000121 0.001523 12 C 0.008809 -0.052660 0.269452 -0.135058 -0.020194 0.020016 13 H -0.000367 0.032534 -0.025794 -0.020378 0.002073 0.000008 14 H 0.008927 -0.027896 -0.021789 -0.013468 -0.000010 0.000007 15 H -0.005784 -0.015521 0.008003 0.021242 0.000001 -0.000430 16 H -0.067840 0.433258 -0.031769 0.012734 -0.000334 0.000042 17 H -0.065548 0.430805 -0.031438 -0.010793 -0.000157 0.001236 18 B 0.277783 -0.005917 -0.008804 0.003346 -0.000275 -0.000129 19 H -0.092317 0.023584 -0.012001 0.001710 0.000001 -0.000003 20 H -0.090294 0.028870 -0.000706 -0.000184 -0.000001 0.000003 21 H 0.371467 -0.030235 -0.001628 -0.003083 -0.000097 0.000129 22 H 0.373583 -0.051742 0.005670 -0.004643 -0.000194 0.000106 7 8 9 10 11 12 1 C 0.006962 -0.107676 -0.000934 -0.000137 -0.000019 0.008809 2 C -0.024652 0.116792 0.032473 -0.023789 -0.022141 -0.052660 3 C -0.026811 0.046441 -0.038763 -0.000414 -0.001892 0.269452 4 C 0.409103 -0.073556 -0.015990 0.030772 -0.028072 -0.135058 5 H -0.030237 -0.019233 0.002372 0.000020 -0.000121 -0.020194 6 H -0.032264 -0.012709 -0.000082 -0.000100 0.001523 0.020016 7 H 0.575369 0.021794 0.000065 -0.000456 0.000014 -0.012196 8 C 0.021794 5.444478 0.412364 0.396199 0.396350 -0.081227 9 H 0.000065 0.412364 0.565148 -0.030540 -0.030553 -0.014448 10 H -0.000456 0.396199 -0.030540 0.564858 -0.029750 -0.027988 11 H 0.000014 0.396350 -0.030553 -0.029750 0.564614 0.030261 12 C -0.012196 -0.081227 -0.014448 -0.027988 0.030261 5.309226 13 H -0.000003 -0.018499 0.002462 -0.000100 0.000031 0.411361 14 H 0.002085 0.022246 0.000065 0.000005 -0.000454 0.407030 15 H 0.000024 -0.013606 -0.000112 0.001441 -0.000095 0.385862 16 H -0.000225 -0.004047 -0.000100 0.003266 -0.000261 -0.012637 17 H -0.000434 -0.007068 -0.000056 -0.000251 0.003291 0.012249 18 B 0.000600 0.001561 -0.000199 0.000158 0.000314 -0.001708 19 H -0.000003 -0.000247 0.000001 0.000003 0.000009 -0.001490 20 H 0.000014 0.000128 -0.000000 -0.000000 0.000000 -0.000018 21 H -0.000472 0.000043 -0.000009 0.000050 0.000022 -0.008160 22 H -0.000759 0.000014 -0.000025 0.000018 0.000042 -0.007961 13 14 15 16 17 18 1 C -0.000367 0.008927 -0.005784 -0.067840 -0.065548 0.277783 2 C 0.032534 -0.027896 -0.015521 0.433258 0.430805 -0.005917 3 C -0.025794 -0.021789 0.008003 -0.031769 -0.031438 -0.008804 4 C -0.020378 -0.013468 0.021242 0.012734 -0.010793 0.003346 5 H 0.002073 -0.000010 0.000001 -0.000334 -0.000157 -0.000275 6 H 0.000008 0.000007 -0.000430 0.000042 0.001236 -0.000129 7 H -0.000003 0.002085 0.000024 -0.000225 -0.000434 0.000600 8 C -0.018499 0.022246 -0.013606 -0.004047 -0.007068 0.001561 9 H 0.002462 0.000065 -0.000112 -0.000100 -0.000056 -0.000199 10 H -0.000100 0.000005 0.001441 0.003266 -0.000251 0.000158 11 H 0.000031 -0.000454 -0.000095 -0.000261 0.003291 0.000314 12 C 0.411361 0.407030 0.385862 -0.012637 0.012249 -0.001708 13 H 0.561874 -0.030425 -0.030455 -0.000170 -0.000316 -0.000265 14 H -0.030425 0.572746 -0.031829 -0.000335 -0.000202 0.000802 15 H -0.030455 -0.031829 0.563549 0.001327 0.000070 -0.000190 16 H -0.000170 -0.000335 0.001327 0.598885 -0.035442 -0.002544 17 H -0.000316 -0.000202 0.000070 -0.035442 0.593571 0.001080 18 B -0.000265 0.000802 -0.000190 -0.002544 0.001080 3.755483 19 H 0.000001 -0.000000 0.000002 0.000690 0.001732 0.462956 20 H -0.000002 0.000017 0.000003 0.000029 -0.000015 0.457345 21 H -0.000056 -0.000891 0.000100 -0.004557 0.008043 -0.014893 22 H -0.000104 -0.000271 0.000143 0.008298 -0.005164 -0.010108 19 20 21 22 1 C -0.092317 -0.090294 0.371467 0.373583 2 C 0.023584 0.028870 -0.030235 -0.051742 3 C -0.012001 -0.000706 -0.001628 0.005670 4 C 0.001710 -0.000184 -0.003083 -0.004643 5 H 0.000001 -0.000001 -0.000097 -0.000194 6 H -0.000003 0.000003 0.000129 0.000106 7 H -0.000003 0.000014 -0.000472 -0.000759 8 C -0.000247 0.000128 0.000043 0.000014 9 H 0.000001 -0.000000 -0.000009 -0.000025 10 H 0.000003 -0.000000 0.000050 0.000018 11 H 0.000009 0.000000 0.000022 0.000042 12 C -0.001490 -0.000018 -0.008160 -0.007961 13 H 0.000001 -0.000002 -0.000056 -0.000104 14 H -0.000000 0.000017 -0.000891 -0.000271 15 H 0.000002 0.000003 0.000100 0.000143 16 H 0.000690 0.000029 -0.004557 0.008298 17 H 0.001732 -0.000015 0.008043 -0.005164 18 B 0.462956 0.457345 -0.014893 -0.010108 19 H 0.659149 -0.022131 0.004387 0.004622 20 H -0.022131 0.656729 -0.003499 -0.000017 21 H 0.004387 -0.003499 0.577750 -0.023106 22 H 0.004622 -0.000017 -0.023106 0.571742 Mulliken charges: 1 1 C -0.375672 2 C -0.259904 3 C 0.564563 4 C -0.475010 5 H 0.117072 6 H 0.116808 7 H 0.112481 8 C -0.520540 9 H 0.116861 10 H 0.116733 11 H 0.116886 12 C -0.478524 13 H 0.116589 14 H 0.113641 15 H 0.116252 16 H 0.101733 17 H 0.104804 18 B 0.083603 19 H -0.030656 20 H -0.026271 21 H 0.128693 22 H 0.139856 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107122 2 C -0.053367 3 C 0.564563 4 C -0.128649 8 C -0.170060 12 C -0.132042 18 B 0.026676 APT charges: 1 1 C -0.232133 2 C 0.113925 3 C 0.110271 4 C 0.030902 5 H -0.024853 6 H -0.024242 7 H -0.021236 8 C 0.043461 9 H -0.032498 10 H -0.023562 11 H -0.023360 12 C 0.033823 13 H -0.025843 14 H -0.019340 15 H -0.024567 16 H -0.047919 17 H -0.042682 18 B 0.609346 19 H -0.191829 20 H -0.212985 21 H -0.003049 22 H 0.008370 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.226812 2 C 0.023324 3 C 0.110271 4 C -0.039430 8 C -0.035959 12 C -0.035927 18 B 0.204532 Electronic spatial extent (au): = 1022.5936 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5828 Y= -0.3049 Z= 0.0499 Tot= 0.6596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6022 YY= -50.2397 ZZ= -47.9798 XY= 0.6989 XZ= -0.0683 YZ= -0.1609 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9949 YY= 0.3675 ZZ= 2.6274 XY= 0.6989 XZ= -0.0683 YZ= -0.1609 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.1965 YYY= -3.4347 ZZZ= -1.3650 XYY= 6.7546 XXY= -4.5443 XXZ= 0.7819 XZZ= 0.2845 YZZ= 1.5187 YYZ= 0.8281 XYZ= 0.5940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1146.3389 YYYY= -289.7064 ZZZZ= -256.5678 XXXY= 4.1441 XXXZ= 0.7329 YYYX= 10.2086 YYYZ= 1.0900 ZZZX= -1.6751 ZZZY= -0.9375 XXYY= -234.7179 XXZZ= -207.6515 YYZZ= -89.7507 XXYZ= -2.5548 YYXZ= 1.1715 ZZXY= 3.2849 N-N= 3.121805186071D+02 E-N=-1.230942268667D+03 KE= 2.612120084298D+02 Exact polarizability: 101.447 -0.078 85.612 0.024 0.127 79.876 Approx polarizability: 122.651 -1.085 120.985 0.467 -0.263 116.595 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 --- -5.4152 -0.0003 0.0001 0.0004 2.0970 5.0237 Low frequencies --- 61.4611 98.5969 153.8149 Diagonal vibrational polarizability: 4.9248789 2.3395363 5.8583441 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 -- 61.4591 98.5955 153.8146 Red. masses -- 1.7795 1.8355 1.1075 Frc consts -- 0.0040 0.0105 0.0154 IR Inten -- 0.5157 0.1050 1.0392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.17 0.00 -0.01 -0.10 0.00 0.00 -0.05 2 6 0.00 -0.00 -0.07 -0.00 0.04 0.15 0.00 0.00 -0.02 3 6 -0.00 0.00 -0.01 0.00 0.01 0.04 -0.00 0.00 -0.00 4 6 -0.05 0.04 0.02 0.11 0.03 0.03 -0.03 0.01 0.00 5 1 -0.06 0.04 0.07 0.08 -0.10 -0.08 -0.02 0.04 0.03 6 1 -0.07 0.07 -0.01 0.30 0.08 0.03 -0.07 0.00 -0.00 7 1 -0.07 0.06 0.03 0.02 0.12 0.15 -0.00 -0.01 -0.01 8 6 0.00 -0.00 0.00 0.01 -0.02 -0.06 0.01 -0.00 0.02 9 1 0.00 0.00 0.07 0.01 -0.02 -0.06 0.01 -0.01 0.04 10 1 0.05 -0.04 -0.02 -0.01 -0.09 -0.09 0.04 -0.00 0.01 11 1 -0.03 0.02 -0.04 0.03 0.04 -0.12 -0.00 -0.00 0.01 12 6 0.04 -0.03 0.04 -0.11 -0.01 0.04 0.01 -0.00 0.01 13 1 0.04 -0.02 0.08 -0.08 0.05 -0.12 -0.00 -0.03 0.05 14 1 0.04 -0.03 0.05 -0.04 -0.05 0.18 -0.02 0.02 -0.02 15 1 0.06 -0.07 0.02 -0.30 -0.06 0.04 0.07 0.00 0.00 16 1 0.05 0.03 -0.06 0.01 0.26 0.25 0.01 0.03 -0.01 17 1 -0.04 -0.03 -0.05 -0.02 -0.12 0.33 0.00 -0.01 -0.00 18 5 0.01 0.01 0.17 -0.01 -0.03 -0.08 -0.00 0.00 0.07 19 1 0.04 -0.04 0.80 -0.04 -0.04 -0.04 -0.02 0.05 -0.52 20 1 -0.01 0.07 -0.13 0.01 -0.04 -0.15 -0.00 -0.07 0.67 21 1 -0.05 0.10 -0.30 0.03 0.17 -0.34 -0.12 0.16 -0.27 22 1 0.05 -0.16 -0.23 -0.01 -0.29 -0.24 0.14 -0.27 -0.20 4 5 6 A A A Frequencies -- 175.9388 225.2729 264.2727 Red. masses -- 2.4701 1.0532 1.0552 Frc consts -- 0.0450 0.0315 0.0434 IR Inten -- 0.7181 0.0039 0.0418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.01 -0.00 0.00 0.02 -0.03 0.00 -0.00 2 6 -0.03 -0.14 0.03 0.00 -0.01 -0.03 -0.01 -0.01 -0.00 3 6 0.01 -0.05 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 4 6 0.11 -0.03 0.01 -0.02 -0.02 -0.01 0.03 0.01 -0.00 5 1 0.14 0.06 -0.03 -0.11 -0.31 -0.11 -0.07 -0.36 -0.17 6 1 0.07 -0.04 0.01 0.27 0.06 -0.01 0.44 0.12 -0.01 7 1 0.18 -0.08 0.03 -0.24 0.17 0.08 -0.24 0.26 0.17 8 6 -0.15 0.09 -0.02 -0.00 0.01 0.03 -0.01 0.01 -0.00 9 1 -0.09 0.24 -0.03 -0.01 0.08 0.40 -0.00 0.01 -0.04 10 1 -0.23 0.06 -0.02 0.26 -0.22 -0.10 -0.03 0.03 0.01 11 1 -0.25 0.07 -0.02 -0.25 0.16 -0.19 0.01 -0.01 0.02 12 6 0.11 -0.03 0.02 0.02 0.01 -0.02 0.03 0.01 0.00 13 1 0.15 0.07 0.02 0.11 0.23 -0.21 -0.08 -0.25 0.28 14 1 0.19 -0.09 0.03 0.23 -0.12 0.15 -0.21 0.16 -0.25 15 1 0.07 -0.05 0.01 -0.26 -0.06 -0.00 0.42 0.11 -0.01 16 1 -0.03 -0.11 0.04 0.00 -0.04 -0.04 -0.01 -0.02 -0.00 17 1 -0.04 -0.15 0.04 -0.00 0.02 -0.06 -0.01 -0.01 -0.01 18 5 0.03 0.21 -0.02 0.00 0.00 0.02 -0.03 -0.01 0.00 19 1 0.31 0.26 -0.08 0.01 0.01 -0.04 -0.05 -0.01 0.00 20 1 -0.14 0.44 -0.01 -0.00 -0.00 0.09 -0.02 -0.02 0.01 21 1 -0.20 -0.01 -0.10 -0.00 -0.04 0.06 -0.04 -0.00 0.00 22 1 -0.11 -0.17 -0.06 -0.00 0.06 0.04 -0.04 0.00 -0.00 7 8 9 A A A Frequencies -- 271.5192 303.5961 332.2427 Red. masses -- 1.0518 2.5479 2.0940 Frc consts -- 0.0457 0.1384 0.1362 IR Inten -- 0.0133 0.2599 0.0090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.10 -0.18 0.04 -0.00 0.00 0.05 2 6 -0.00 0.01 0.05 -0.01 -0.06 0.01 -0.01 0.02 0.13 3 6 0.00 0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.02 4 6 0.01 -0.01 -0.01 -0.12 0.09 0.04 -0.17 -0.01 -0.00 5 1 0.07 0.18 0.06 -0.18 -0.03 0.12 -0.23 -0.15 0.14 6 1 -0.20 -0.08 0.01 -0.06 0.20 -0.05 -0.19 0.01 -0.03 7 1 0.15 -0.14 -0.09 -0.24 0.20 0.10 -0.30 0.07 -0.09 8 6 0.00 -0.01 -0.03 0.01 -0.01 0.01 0.01 -0.04 -0.14 9 1 -0.01 0.08 0.39 -0.00 -0.04 0.01 0.01 -0.08 -0.30 10 1 0.28 -0.32 -0.20 0.03 0.00 0.01 -0.13 -0.08 -0.15 11 1 -0.26 0.21 -0.32 0.02 -0.01 0.02 0.17 0.01 -0.15 12 6 -0.00 0.01 -0.01 -0.13 0.06 -0.07 0.17 0.03 -0.01 13 1 -0.08 -0.18 0.16 -0.18 -0.08 -0.12 0.23 0.21 0.05 14 1 -0.18 0.12 -0.19 -0.25 0.14 -0.17 0.31 -0.09 -0.07 15 1 0.26 0.10 -0.01 -0.08 0.19 -0.03 0.18 0.02 -0.02 16 1 -0.02 0.07 0.08 -0.08 -0.06 0.02 -0.09 0.21 0.23 17 1 0.01 -0.04 0.10 -0.08 -0.08 0.02 0.07 -0.12 0.30 18 5 -0.00 -0.00 -0.01 0.21 0.03 -0.01 -0.01 0.00 0.00 19 1 -0.01 -0.01 0.02 0.50 0.09 -0.06 -0.02 0.00 -0.02 20 1 0.00 -0.00 -0.07 0.04 0.27 -0.05 -0.00 0.00 -0.05 21 1 0.00 0.02 -0.01 0.07 -0.13 -0.01 0.02 0.06 -0.02 22 1 -0.01 -0.02 0.00 0.13 -0.19 0.02 -0.03 -0.09 0.01 10 11 12 A A A Frequencies -- 340.4437 412.3564 416.6249 Red. masses -- 2.4285 2.1278 2.2235 Frc consts -- 0.1658 0.2132 0.2274 IR Inten -- 0.2797 0.1797 0.5609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.05 0.01 0.02 0.04 -0.06 -0.05 -0.11 0.01 2 6 -0.06 -0.08 0.00 0.05 -0.02 -0.06 -0.09 -0.00 -0.04 3 6 0.00 -0.02 0.00 0.01 -0.03 0.14 -0.02 0.14 0.04 4 6 0.07 0.13 0.06 0.01 -0.09 0.16 0.01 -0.09 -0.07 5 1 0.11 0.28 0.11 0.01 -0.10 0.14 0.01 -0.15 -0.23 6 1 0.00 0.24 -0.06 0.02 -0.12 0.19 0.06 -0.30 0.15 7 1 0.16 0.10 0.21 0.01 -0.09 0.12 0.02 -0.14 -0.28 8 6 0.14 -0.13 0.04 -0.06 -0.04 -0.11 0.13 0.02 -0.06 9 1 0.06 -0.33 0.09 -0.02 0.03 -0.25 0.06 -0.19 -0.08 10 1 0.28 -0.10 0.04 -0.27 -0.24 -0.18 0.19 -0.06 -0.10 11 1 0.26 -0.11 0.05 0.04 0.11 -0.25 0.34 0.12 -0.12 12 6 0.06 0.09 -0.10 -0.02 0.13 -0.01 -0.01 0.08 0.15 13 1 0.10 0.19 -0.21 -0.01 0.13 -0.16 -0.01 0.10 0.22 14 1 0.14 0.01 -0.21 -0.01 0.10 -0.20 -0.00 0.09 0.25 15 1 -0.03 0.24 -0.04 -0.07 0.38 0.09 0.01 -0.05 0.10 16 1 -0.06 -0.09 -0.01 0.21 -0.22 -0.16 -0.11 -0.13 -0.10 17 1 -0.07 -0.06 -0.01 -0.03 0.13 -0.24 -0.23 0.07 -0.14 18 5 -0.13 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 19 1 -0.08 0.03 0.01 -0.05 -0.02 0.01 0.18 0.04 -0.02 20 1 -0.16 0.07 -0.03 0.04 -0.06 0.12 -0.12 0.16 -0.01 21 1 -0.17 -0.05 -0.00 0.03 -0.02 0.02 -0.06 -0.09 -0.02 22 1 -0.15 -0.06 0.00 -0.02 0.11 -0.02 -0.01 -0.11 0.00 13 14 15 A A A Frequencies -- 493.3764 528.0078 722.9819 Red. masses -- 2.4395 1.2376 2.5670 Frc consts -- 0.3499 0.2033 0.7906 IR Inten -- 0.3047 0.3376 0.7059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.00 -0.02 -0.02 -0.14 -0.01 -0.05 0.01 2 6 0.09 -0.12 0.03 -0.01 -0.01 0.02 -0.11 0.18 -0.05 3 6 0.19 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 4 6 -0.05 -0.02 0.03 0.00 0.01 -0.00 0.02 -0.08 0.18 5 1 -0.14 -0.16 0.31 0.01 0.02 0.00 0.03 -0.06 0.15 6 1 -0.20 -0.02 -0.01 -0.01 0.00 -0.00 0.05 -0.08 0.19 7 1 -0.22 0.07 -0.18 0.01 -0.00 -0.02 0.05 -0.09 0.23 8 6 0.12 0.17 -0.03 0.01 0.00 -0.00 0.07 0.09 -0.02 9 1 0.18 0.32 -0.06 0.00 -0.01 -0.01 0.11 0.17 -0.04 10 1 0.03 0.15 -0.03 0.01 0.01 0.00 0.03 0.09 -0.01 11 1 0.02 0.15 -0.03 0.02 -0.00 0.01 0.04 0.09 -0.03 12 6 -0.05 -0.03 -0.02 -0.00 0.00 0.01 0.03 -0.13 -0.13 13 1 -0.12 -0.27 -0.23 -0.01 -0.01 0.02 0.03 -0.12 -0.12 14 1 -0.23 0.13 0.12 -0.01 0.01 0.01 0.05 -0.15 -0.16 15 1 -0.19 -0.02 -0.00 0.01 -0.01 0.00 0.05 -0.14 -0.13 16 1 0.08 -0.13 0.02 0.03 0.24 0.14 -0.13 0.22 -0.03 17 1 0.08 -0.11 0.01 -0.07 -0.19 0.22 -0.14 0.13 0.00 18 5 -0.11 0.01 0.00 0.02 -0.01 0.00 -0.06 -0.05 0.00 19 1 -0.19 -0.00 0.02 0.15 0.01 0.05 0.35 0.03 -0.05 20 1 -0.07 -0.05 -0.00 -0.05 0.04 0.45 -0.32 0.32 -0.02 21 1 -0.18 -0.03 0.00 0.16 -0.35 0.31 0.17 -0.04 0.01 22 1 -0.19 -0.04 -0.00 -0.30 0.47 0.14 0.27 0.00 0.02 16 17 18 A A A Frequencies -- 800.7790 828.5092 914.1546 Red. masses -- 1.8419 1.3244 2.1065 Frc consts -- 0.6959 0.5356 1.0372 IR Inten -- 2.9420 6.7753 0.4677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.01 -0.01 0.01 -0.05 -0.00 0.00 2 6 -0.10 -0.06 0.04 -0.01 -0.04 -0.13 -0.15 0.09 -0.03 3 6 -0.07 0.03 -0.00 -0.01 -0.00 -0.03 0.16 0.04 -0.01 4 6 -0.00 -0.02 0.07 -0.01 -0.03 0.06 0.08 0.02 0.01 5 1 0.02 0.00 -0.01 0.02 0.00 -0.05 -0.03 -0.18 0.33 6 1 0.03 -0.06 0.12 0.06 -0.04 0.09 -0.12 -0.04 0.01 7 1 0.03 -0.05 0.09 0.06 -0.06 0.12 -0.14 0.12 -0.31 8 6 0.05 0.08 -0.01 0.01 0.01 -0.01 -0.07 -0.13 0.02 9 1 -0.00 -0.07 0.02 -0.00 -0.02 -0.01 -0.02 0.02 -0.00 10 1 0.17 0.10 -0.02 0.02 0.02 -0.01 -0.17 -0.14 0.03 11 1 0.16 0.10 -0.01 0.03 0.01 -0.00 -0.18 -0.15 0.02 12 6 0.00 -0.07 -0.07 0.00 0.03 0.03 0.08 0.02 -0.00 13 1 0.02 0.01 0.03 -0.01 -0.01 -0.02 -0.02 -0.29 -0.23 14 1 0.06 -0.12 -0.10 -0.04 0.07 0.06 -0.16 0.24 0.23 15 1 0.07 -0.13 -0.11 -0.05 0.04 0.04 -0.13 -0.04 0.00 16 1 -0.17 -0.19 -0.02 -0.05 0.45 0.12 -0.23 0.09 -0.02 17 1 -0.17 0.04 -0.08 0.00 -0.40 0.29 -0.22 0.07 -0.01 18 5 0.16 0.05 -0.01 0.01 0.04 0.03 0.08 0.00 0.01 19 1 -0.29 -0.03 0.07 -0.25 0.02 -0.13 -0.01 -0.01 -0.02 20 1 0.49 -0.40 0.06 0.16 -0.13 -0.23 0.19 -0.14 -0.03 21 1 -0.13 0.07 -0.04 -0.31 -0.09 0.08 -0.14 0.01 -0.02 22 1 -0.36 -0.00 -0.02 0.37 0.12 0.05 -0.12 0.01 0.01 19 20 21 A A A Frequencies -- 931.2694 938.3229 960.9624 Red. masses -- 1.7724 1.7920 1.2038 Frc consts -- 0.9057 0.9296 0.6550 IR Inten -- 0.1553 0.2861 0.0325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.04 0.01 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.09 0.05 -0.02 0.00 -0.00 0.00 3 6 -0.00 0.04 0.14 0.02 -0.13 0.03 -0.00 0.00 0.01 4 6 -0.05 0.10 -0.08 -0.03 -0.02 -0.10 -0.02 -0.07 -0.03 5 1 -0.02 0.06 -0.40 0.03 0.15 -0.08 0.04 0.15 0.03 6 1 0.09 -0.14 0.19 0.01 0.19 -0.30 0.02 0.23 -0.30 7 1 0.06 -0.01 -0.25 0.06 -0.02 0.22 0.05 -0.03 0.37 8 6 -0.01 0.01 0.08 0.13 0.01 0.01 -0.00 0.02 0.08 9 1 -0.01 -0.05 -0.13 0.31 0.50 -0.10 0.00 -0.04 -0.17 10 1 -0.22 -0.30 -0.04 -0.23 -0.03 0.02 -0.22 -0.33 -0.06 11 1 0.23 0.26 -0.14 -0.19 0.00 -0.05 0.23 0.28 -0.17 12 6 0.05 -0.13 -0.04 -0.02 0.00 0.09 0.03 0.05 -0.05 13 1 0.04 -0.23 -0.34 0.03 0.12 -0.04 -0.05 -0.13 0.09 14 1 -0.05 -0.07 -0.21 0.05 -0.10 -0.20 -0.07 0.18 0.33 15 1 -0.10 0.16 0.09 -0.03 0.32 0.21 -0.00 -0.33 -0.19 16 1 0.10 0.05 0.02 -0.10 0.05 -0.01 0.01 -0.02 -0.00 17 1 -0.11 -0.04 0.03 -0.09 0.02 0.01 -0.01 0.01 -0.01 18 5 -0.01 0.02 0.01 0.06 -0.02 0.01 0.00 -0.00 -0.00 19 1 -0.09 0.01 -0.06 0.07 -0.01 -0.03 0.01 -0.00 0.00 20 1 0.02 -0.02 -0.06 0.11 -0.07 -0.04 -0.00 0.00 0.00 21 1 -0.05 -0.05 0.03 -0.09 0.02 -0.01 -0.00 0.00 0.00 22 1 0.13 0.04 0.02 -0.05 0.01 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 983.1703 1010.1032 1027.4708 Red. masses -- 1.7855 1.3413 1.6423 Frc consts -- 1.0169 0.8063 1.0215 IR Inten -- 12.9435 13.0178 5.2206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.02 -0.02 0.05 -0.05 -0.11 -0.04 0.00 2 6 -0.00 -0.05 -0.03 -0.02 -0.02 0.03 0.12 0.06 -0.01 3 6 -0.02 -0.02 -0.02 -0.01 -0.01 0.05 0.01 0.06 0.00 4 6 -0.02 0.00 0.01 0.08 -0.01 -0.05 -0.02 0.04 0.04 5 1 0.01 0.03 -0.13 -0.03 -0.13 0.38 0.00 0.02 -0.19 6 1 0.06 -0.04 0.08 -0.18 0.10 -0.21 0.07 -0.12 0.22 7 1 0.05 -0.05 0.04 -0.16 0.15 -0.18 0.05 -0.04 -0.08 8 6 -0.02 0.04 -0.01 -0.01 0.04 0.01 0.03 -0.06 0.02 9 1 -0.11 -0.20 0.03 -0.07 -0.13 0.01 0.14 0.25 -0.05 10 1 0.15 0.05 -0.03 0.07 -0.02 -0.02 -0.23 -0.09 0.03 11 1 0.15 0.05 0.01 0.15 0.09 -0.01 -0.20 -0.06 -0.03 12 6 0.05 0.01 0.03 -0.05 -0.02 -0.02 -0.05 0.01 -0.06 13 1 -0.00 -0.17 -0.20 0.01 0.18 0.17 -0.00 0.20 0.26 14 1 -0.12 0.13 0.06 0.11 -0.16 -0.11 0.11 -0.10 0.03 15 1 -0.13 0.12 0.10 0.11 -0.05 -0.05 0.15 -0.23 -0.18 16 1 -0.05 0.07 0.03 0.27 -0.03 0.01 0.14 0.08 -0.01 17 1 0.25 -0.10 0.06 -0.21 -0.00 -0.02 0.05 0.05 -0.01 18 5 0.08 -0.15 0.01 0.02 -0.04 0.08 0.05 -0.04 0.04 19 1 0.63 -0.06 -0.05 0.14 0.01 -0.29 0.15 -0.02 -0.15 20 1 -0.08 0.09 -0.09 0.01 0.03 -0.30 0.08 -0.06 -0.16 21 1 -0.21 0.19 -0.04 -0.18 -0.05 0.06 -0.43 -0.09 0.03 22 1 -0.20 -0.01 -0.05 0.26 0.17 0.01 -0.31 -0.06 0.01 25 26 27 A A A Frequencies -- 1077.8696 1083.8210 1147.4878 Red. masses -- 1.9995 1.5163 1.3019 Frc consts -- 1.3687 1.0494 1.0100 IR Inten -- 2.4148 17.8357 10.4606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.15 0.01 -0.01 0.00 0.09 -0.04 0.01 0.03 2 6 0.10 0.17 -0.01 0.02 0.00 -0.10 0.00 0.01 0.04 3 6 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.07 4 6 0.01 -0.06 -0.03 0.07 0.01 -0.01 -0.03 -0.01 -0.02 5 1 0.03 0.06 0.13 -0.01 -0.13 0.24 -0.00 0.06 -0.07 6 1 -0.04 0.15 -0.24 -0.11 -0.00 -0.04 0.03 0.05 -0.06 7 1 -0.02 0.01 0.19 -0.11 0.11 -0.19 0.03 -0.03 0.08 8 6 -0.07 0.06 -0.03 -0.01 0.02 0.06 0.00 -0.01 -0.06 9 1 -0.21 -0.32 0.08 -0.02 -0.06 -0.10 0.00 0.03 0.11 10 1 0.26 0.10 -0.04 -0.11 -0.20 -0.03 0.11 0.19 0.02 11 1 0.21 0.04 0.05 0.16 0.19 -0.09 -0.12 -0.16 0.09 12 6 0.03 -0.04 0.05 -0.06 -0.02 0.01 0.03 0.01 -0.03 13 1 0.03 -0.09 -0.21 0.01 0.21 0.13 -0.00 -0.09 -0.02 14 1 -0.06 0.01 -0.12 0.11 -0.18 -0.16 -0.04 0.08 0.10 15 1 -0.10 0.23 0.17 0.10 0.05 0.01 -0.02 -0.10 -0.06 16 1 0.16 0.11 -0.04 -0.09 0.22 0.01 0.40 -0.01 0.01 17 1 0.14 0.20 -0.04 0.13 -0.15 0.10 -0.32 0.02 -0.02 18 5 0.04 0.03 0.02 0.01 -0.01 -0.12 0.02 -0.01 -0.10 19 1 -0.16 0.00 -0.04 0.06 -0.05 0.43 0.09 -0.04 0.33 20 1 0.13 -0.10 -0.03 -0.02 -0.03 0.39 0.02 -0.05 0.30 21 1 -0.21 -0.16 0.02 -0.11 0.12 -0.07 -0.39 -0.01 0.01 22 1 -0.28 -0.11 0.03 -0.07 -0.16 -0.00 0.41 0.06 0.02 28 29 30 A A A Frequencies -- 1211.0937 1239.9277 1255.7758 Red. masses -- 1.7852 1.4407 1.7521 Frc consts -- 1.5428 1.3050 1.6279 IR Inten -- 0.3718 8.9118 23.1547 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.01 -0.07 -0.00 -0.02 0.02 -0.00 0.05 2 6 0.04 -0.03 -0.01 0.01 -0.02 0.03 0.01 -0.02 -0.11 3 6 0.10 0.16 0.01 0.09 0.09 -0.06 -0.06 0.05 0.17 4 6 -0.04 -0.08 -0.01 -0.03 -0.03 0.01 0.02 -0.03 -0.04 5 1 0.05 0.18 0.01 0.01 0.07 -0.02 0.03 0.06 0.06 6 1 0.08 0.14 -0.19 0.08 0.03 -0.01 -0.07 0.09 -0.17 7 1 0.02 -0.05 0.29 0.06 -0.06 0.15 -0.09 0.08 0.01 8 6 -0.04 -0.03 -0.01 -0.03 -0.01 0.02 0.02 -0.02 -0.06 9 1 -0.07 -0.09 0.05 -0.05 -0.08 -0.02 0.03 0.08 0.13 10 1 -0.02 0.00 0.01 -0.05 -0.09 -0.01 0.05 0.19 0.04 11 1 -0.07 -0.09 0.04 0.00 0.01 -0.01 -0.11 -0.15 0.07 12 6 -0.03 -0.07 0.02 -0.03 -0.03 0.02 0.02 0.00 -0.04 13 1 0.05 0.13 -0.06 0.03 0.12 -0.02 -0.03 -0.13 -0.01 14 1 0.05 -0.15 -0.21 0.04 -0.11 -0.14 0.02 0.01 0.04 15 1 0.08 0.14 0.07 0.07 0.11 0.06 -0.02 -0.14 -0.09 16 1 -0.25 0.01 0.02 -0.08 -0.07 0.01 0.12 0.23 0.01 17 1 -0.46 -0.11 0.01 0.05 0.05 -0.03 -0.05 -0.20 0.10 18 5 -0.01 -0.04 0.01 -0.07 0.05 -0.01 -0.07 0.04 0.03 19 1 -0.10 -0.04 -0.03 0.51 0.12 0.06 0.31 0.10 -0.07 20 1 -0.23 0.24 -0.02 0.35 -0.50 0.00 0.18 -0.28 -0.10 21 1 -0.30 0.05 -0.03 0.20 -0.04 0.05 0.41 0.10 -0.03 22 1 -0.30 -0.00 0.00 0.34 0.02 -0.02 -0.37 -0.21 -0.03 31 32 33 A A A Frequencies -- 1265.6717 1299.9266 1344.9687 Red. masses -- 2.6262 1.8545 1.2391 Frc consts -- 2.4787 1.8463 1.3207 IR Inten -- 12.0460 52.0957 1.4990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.02 0.18 -0.02 0.00 -0.03 0.02 0.05 2 6 -0.07 0.04 -0.05 0.02 0.05 0.02 -0.01 -0.01 -0.01 3 6 0.26 -0.16 0.11 -0.02 -0.13 -0.05 0.01 -0.01 -0.12 4 6 -0.09 0.05 -0.01 0.01 0.04 0.02 -0.01 0.01 0.02 5 1 -0.01 0.10 -0.34 -0.02 -0.07 -0.07 -0.02 -0.05 0.01 6 1 0.19 0.00 0.08 -0.03 -0.05 0.09 0.03 -0.06 0.09 7 1 0.15 -0.14 -0.04 0.01 -0.00 -0.13 0.07 -0.05 0.04 8 6 -0.08 0.06 -0.04 -0.01 0.03 0.02 -0.00 0.00 0.03 9 1 -0.19 -0.26 0.10 -0.01 -0.02 -0.06 0.00 -0.03 -0.13 10 1 0.28 0.03 -0.07 0.08 -0.03 -0.02 0.00 -0.08 -0.01 11 1 0.22 -0.05 0.13 0.11 0.08 -0.02 -0.02 0.06 -0.04 12 6 -0.09 0.05 -0.04 0.01 0.02 0.00 0.00 -0.00 0.03 13 1 -0.05 0.17 0.30 0.01 0.02 0.07 0.02 0.04 -0.03 14 1 0.19 -0.14 0.13 -0.06 0.09 0.11 -0.05 0.03 -0.02 15 1 0.21 -0.13 -0.14 -0.05 0.03 0.02 -0.02 0.07 0.06 16 1 -0.05 0.09 -0.02 -0.12 -0.05 -0.02 0.66 0.12 0.00 17 1 -0.06 -0.05 0.05 -0.41 0.02 -0.02 -0.51 -0.09 0.00 18 5 0.03 0.00 0.01 -0.14 0.03 -0.00 0.02 0.00 0.01 19 1 -0.10 -0.01 -0.03 0.42 0.12 0.02 -0.05 -0.01 -0.03 20 1 -0.01 0.05 -0.01 0.11 -0.30 -0.04 0.00 0.03 -0.02 21 1 0.23 0.05 -0.03 -0.49 -0.01 -0.07 0.32 0.07 0.02 22 1 -0.08 -0.05 -0.00 -0.29 0.06 0.06 -0.19 -0.20 -0.04 34 35 36 A A A Frequencies -- 1372.2143 1399.9418 1400.3987 Red. masses -- 1.4055 1.2326 1.2286 Frc consts -- 1.5593 1.4233 1.4196 IR Inten -- 17.2812 9.8504 9.2253 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 2 6 -0.14 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 3 6 0.04 0.05 -0.01 -0.00 -0.01 0.02 0.00 0.02 0.01 4 6 -0.02 -0.01 -0.01 -0.01 0.04 -0.11 -0.00 -0.00 -0.01 5 1 0.00 0.06 0.06 -0.12 -0.11 0.44 0.00 0.03 0.05 6 1 0.09 -0.02 0.04 0.10 -0.34 0.31 0.02 -0.02 0.02 7 1 0.03 -0.02 0.08 0.18 -0.02 0.42 -0.00 0.01 0.04 8 6 -0.01 -0.02 0.01 0.04 0.05 -0.02 -0.06 -0.07 0.01 9 1 0.03 0.07 -0.02 -0.08 -0.23 0.09 0.11 0.36 -0.04 10 1 0.03 0.03 0.02 -0.20 -0.15 -0.07 0.27 0.25 0.10 11 1 0.03 0.02 -0.03 -0.18 -0.14 0.13 0.29 0.18 -0.17 12 6 -0.02 -0.01 0.01 0.01 -0.03 -0.04 0.02 -0.07 -0.07 13 1 0.01 0.03 -0.07 0.03 0.09 0.18 0.09 0.26 0.32 14 1 0.03 -0.05 -0.06 -0.07 0.07 0.17 -0.19 0.16 0.33 15 1 0.09 -0.02 -0.02 -0.07 0.17 0.06 -0.10 0.39 0.14 16 1 0.56 0.02 -0.02 -0.04 -0.00 -0.01 -0.02 0.02 0.01 17 1 0.55 0.05 0.04 0.04 -0.01 0.01 0.02 0.00 -0.01 18 5 -0.03 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 19 1 0.05 0.01 -0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 20 1 -0.02 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 21 1 -0.22 0.17 -0.27 -0.01 -0.01 0.00 0.05 -0.00 0.01 22 1 -0.19 0.27 0.17 -0.03 -0.01 -0.00 0.02 -0.01 -0.01 37 38 39 A A A Frequencies -- 1416.4127 1431.9819 1481.7058 Red. masses -- 1.1427 1.2281 1.0769 Frc consts -- 1.3507 1.4838 1.3930 IR Inten -- 9.4414 4.0149 1.0687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.02 -0.03 -0.01 0.01 0.00 -0.01 0.00 2 6 0.05 -0.00 -0.01 0.05 0.01 -0.00 0.01 -0.07 0.01 3 6 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 4 6 0.01 -0.01 0.02 -0.01 0.03 -0.07 0.01 0.01 -0.01 5 1 0.03 0.02 -0.08 -0.08 -0.08 0.29 -0.02 -0.10 -0.08 6 1 -0.02 0.07 -0.06 0.08 -0.21 0.20 -0.17 -0.06 0.01 7 1 -0.04 0.01 -0.10 0.13 -0.02 0.25 0.02 0.03 0.14 8 6 0.02 0.02 -0.00 -0.05 -0.05 0.01 -0.02 0.01 -0.00 9 1 -0.03 -0.12 0.01 0.08 0.28 -0.06 0.05 0.20 -0.03 10 1 -0.09 -0.05 -0.02 0.24 0.19 0.08 0.14 -0.22 -0.12 11 1 -0.10 -0.04 0.03 0.24 0.15 -0.14 0.14 -0.16 0.20 12 6 0.01 -0.02 -0.02 -0.01 0.05 0.05 0.01 0.01 0.00 13 1 0.02 0.05 0.08 -0.07 -0.19 -0.24 -0.02 -0.05 0.09 14 1 -0.06 0.05 0.10 0.14 -0.12 -0.22 0.02 -0.02 -0.13 15 1 -0.03 0.11 0.04 0.09 -0.27 -0.10 -0.15 -0.06 -0.00 16 1 -0.10 -0.02 -0.01 -0.15 -0.11 -0.04 -0.05 0.50 0.26 17 1 -0.20 -0.06 0.02 -0.18 -0.10 0.08 -0.02 0.36 -0.45 18 5 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.01 -0.01 -0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 20 1 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.17 0.42 -0.52 0.06 0.13 -0.15 -0.00 0.04 -0.05 22 1 0.03 0.52 0.28 0.02 0.15 0.08 -0.00 0.06 0.03 40 41 42 A A A Frequencies -- 1483.5028 1489.6820 1490.6566 Red. masses -- 1.0478 1.0441 1.0511 Frc consts -- 1.3586 1.3651 1.3761 IR Inten -- 0.0672 0.5599 0.4995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.03 0.01 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 4 6 0.02 0.03 0.01 -0.03 0.01 0.01 -0.01 0.01 0.00 5 1 -0.08 -0.33 -0.22 -0.10 -0.14 0.21 -0.07 -0.14 0.06 6 1 -0.38 -0.01 -0.07 0.32 0.22 -0.11 0.07 0.09 -0.06 7 1 0.12 -0.03 0.20 0.28 -0.28 -0.25 0.16 -0.14 -0.05 8 6 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.03 -0.03 0.01 9 1 -0.01 0.07 0.35 -0.02 0.04 0.33 -0.07 -0.25 0.01 10 1 -0.24 0.03 0.02 -0.25 0.06 0.04 -0.15 0.37 0.19 11 1 0.24 -0.01 0.03 0.20 0.03 -0.01 -0.20 0.27 -0.34 12 6 -0.02 -0.02 0.02 0.03 -0.01 0.02 -0.02 0.01 -0.01 13 1 0.09 0.22 -0.33 0.07 0.17 0.13 -0.08 -0.21 -0.04 14 1 -0.13 0.10 0.17 -0.21 0.13 -0.30 0.22 -0.14 0.20 15 1 0.39 -0.01 -0.04 -0.28 -0.21 -0.03 0.15 0.16 0.03 16 1 0.01 -0.01 -0.01 -0.01 0.04 0.02 -0.04 0.28 0.14 17 1 -0.01 -0.01 0.01 -0.00 0.02 -0.03 -0.02 0.20 -0.24 18 5 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.01 0.00 -0.00 0.02 0.01 -0.01 -0.02 0.00 -0.01 22 1 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1509.1981 1509.8255 1519.6613 Red. masses -- 1.0584 1.0577 1.0588 Frc consts -- 1.4204 1.4206 1.4407 IR Inten -- 5.6369 8.4349 17.9938 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 0.01 0.01 -0.02 0.00 0.01 0.01 -0.00 3 6 -0.00 -0.02 -0.04 -0.03 -0.03 0.02 -0.04 0.03 -0.01 4 6 0.00 -0.03 -0.00 -0.02 -0.02 -0.01 -0.02 0.01 0.02 5 1 0.13 0.38 0.06 0.06 0.30 0.23 -0.09 -0.18 0.16 6 1 0.15 -0.13 0.14 0.36 -0.01 0.08 0.20 0.21 -0.14 7 1 -0.28 0.20 -0.06 -0.11 0.03 -0.20 0.25 -0.25 -0.19 8 6 0.00 -0.00 -0.03 0.00 0.01 0.01 -0.02 0.02 -0.00 9 1 -0.01 0.10 0.48 0.02 0.00 -0.11 0.07 0.21 -0.04 10 1 -0.35 0.00 0.02 0.09 -0.05 -0.03 0.12 -0.29 -0.15 11 1 0.35 0.00 0.05 -0.07 -0.03 0.03 0.12 -0.20 0.25 12 6 -0.01 0.02 -0.00 -0.02 -0.02 0.02 -0.02 0.00 -0.02 13 1 -0.09 -0.21 0.04 0.13 0.31 -0.38 -0.09 -0.24 -0.08 14 1 0.20 -0.13 0.10 -0.23 0.18 0.14 0.25 -0.15 0.29 15 1 0.02 0.13 0.04 0.40 -0.10 -0.08 0.20 0.26 0.06 16 1 0.05 0.04 0.02 -0.06 0.18 0.10 0.01 -0.08 -0.04 17 1 -0.07 0.03 -0.04 -0.03 0.13 -0.16 0.00 -0.06 0.07 18 5 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.01 -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 0.02 -0.01 0.01 -0.01 -0.01 0.01 22 1 0.01 -0.01 -0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 46 47 48 A A A Frequencies -- 2564.5171 2631.1808 2924.6836 Red. masses -- 1.0543 1.1270 1.0715 Frc consts -- 4.0854 4.5968 5.4002 IR Inten -- 143.6304 147.6427 24.4192 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 0.04 -0.06 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 6 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 8 6 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 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 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 0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.03 -0.07 17 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 18 5 0.06 -0.03 -0.00 -0.04 -0.10 -0.01 0.00 0.00 -0.00 19 1 -0.10 0.73 0.07 -0.11 0.65 0.06 -0.00 -0.01 -0.00 20 1 -0.53 -0.41 -0.05 0.59 0.44 0.05 -0.01 -0.00 0.00 21 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.06 -0.08 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.05 -0.43 0.89 49 50 51 A A A Frequencies -- 2999.7748 3011.3616 3013.1729 Red. masses -- 1.0586 1.0353 1.0410 Frc consts -- 5.6125 5.5317 5.5687 IR Inten -- 27.6281 32.6615 38.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.02 0.02 2 6 -0.01 0.06 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.01 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.03 5 1 0.05 -0.02 0.00 0.16 -0.06 0.02 0.37 -0.12 0.04 6 1 -0.01 0.04 0.04 -0.04 0.14 0.14 -0.08 0.30 0.30 7 1 -0.02 -0.02 0.00 -0.09 -0.11 0.02 -0.21 -0.26 0.05 8 6 -0.00 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 9 1 0.08 -0.03 0.01 -0.46 0.18 -0.05 -0.05 0.02 -0.00 10 1 -0.01 0.04 -0.10 0.06 -0.20 0.46 0.00 -0.01 0.03 11 1 -0.02 0.08 0.07 0.08 -0.36 -0.34 0.01 -0.05 -0.04 12 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 13 1 0.06 -0.02 0.01 0.20 -0.07 0.02 -0.35 0.12 -0.03 14 1 -0.03 -0.04 0.01 -0.11 -0.14 0.03 0.21 0.25 -0.05 15 1 -0.01 0.03 -0.07 -0.03 0.09 -0.21 0.05 -0.15 0.36 16 1 0.04 -0.29 0.66 0.00 -0.01 0.02 0.01 -0.06 0.12 17 1 0.06 -0.47 -0.44 0.01 -0.06 -0.06 -0.01 0.05 0.04 18 5 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -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 -0.01 0.07 0.06 -0.01 0.10 0.08 0.02 -0.26 -0.21 22 1 0.00 -0.02 0.04 0.00 -0.01 0.01 -0.00 0.01 0.00 52 53 54 A A A Frequencies -- 3016.5745 3022.2480 3036.2622 Red. masses -- 1.0757 1.0387 1.0983 Frc consts -- 5.7674 5.5899 5.9657 IR Inten -- 14.0078 7.0232 38.8746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.03 2 6 0.00 0.00 0.04 -0.00 0.01 0.01 0.00 -0.02 -0.08 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.02 0.00 -0.01 0.03 -0.00 0.00 0.00 5 1 0.19 -0.06 0.02 -0.31 0.10 -0.03 0.04 -0.01 0.01 6 1 -0.04 0.16 0.16 0.07 -0.26 -0.26 0.00 -0.01 -0.01 7 1 -0.11 -0.13 0.02 0.18 0.23 -0.04 -0.01 -0.02 0.00 8 6 -0.01 -0.01 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.01 9 1 0.10 -0.04 0.01 -0.22 0.08 -0.02 0.01 -0.00 0.00 10 1 -0.01 0.04 -0.08 0.03 -0.10 0.23 -0.01 0.02 -0.05 11 1 -0.02 0.08 0.08 0.04 -0.17 -0.17 0.01 -0.04 -0.04 12 6 0.01 -0.00 -0.01 0.01 -0.02 -0.03 0.01 -0.00 -0.00 13 1 -0.11 0.04 -0.01 -0.35 0.12 -0.03 -0.07 0.02 -0.01 14 1 0.03 0.04 -0.01 0.19 0.24 -0.04 -0.00 -0.00 -0.00 15 1 0.02 -0.06 0.14 0.06 -0.16 0.39 0.00 -0.01 0.02 16 1 -0.02 0.17 -0.35 0.00 -0.03 0.06 0.03 -0.23 0.47 17 1 0.03 -0.20 -0.17 0.02 -0.14 -0.13 -0.07 0.50 0.44 18 5 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 20 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.05 0.58 0.48 -0.01 0.12 0.10 -0.03 0.38 0.31 22 1 0.01 -0.03 0.02 0.00 -0.00 -0.00 0.01 -0.05 0.08 55 56 57 A A A Frequencies -- 3070.4205 3070.9820 3074.7669 Red. masses -- 1.1020 1.1018 1.1015 Frc consts -- 6.1210 6.1224 6.1356 IR Inten -- 0.5224 1.1573 46.2170 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 -0.01 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.03 -0.03 -0.01 0.04 -0.04 -0.02 0.03 -0.00 -0.01 5 1 -0.35 0.12 -0.04 -0.45 0.15 -0.06 -0.25 0.09 -0.03 6 1 -0.05 0.23 0.23 -0.07 0.29 0.29 -0.01 0.08 0.09 7 1 0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.10 -0.14 0.03 8 6 0.01 -0.00 0.04 -0.05 0.04 -0.00 -0.00 -0.01 -0.08 9 1 -0.11 0.04 -0.00 0.52 -0.19 0.06 0.03 -0.01 -0.02 10 1 -0.04 0.15 -0.34 0.01 -0.07 0.19 0.06 -0.25 0.56 11 1 0.04 -0.19 -0.17 0.04 -0.24 -0.24 -0.09 0.43 0.39 12 6 -0.05 0.03 -0.04 0.02 -0.01 0.02 -0.03 0.01 -0.01 13 1 0.51 -0.17 0.03 -0.25 0.08 -0.02 0.27 -0.09 0.02 14 1 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.07 0.10 -0.02 15 1 0.05 -0.18 0.44 -0.03 0.09 -0.22 0.02 -0.07 0.17 16 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.03 0.06 17 1 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.05 0.05 18 5 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.02 22 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 58 59 60 A A A Frequencies -- 3078.0244 3079.7107 3084.4327 Red. masses -- 1.1006 1.1007 1.0998 Frc consts -- 6.1433 6.1509 6.1646 IR Inten -- 84.6705 19.8795 67.4547 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 6 -0.02 0.04 0.02 -0.05 -0.06 -0.01 -0.03 -0.03 -0.00 5 1 0.31 -0.10 0.04 0.25 -0.11 0.03 0.20 -0.08 0.02 6 1 0.07 -0.27 -0.28 -0.07 0.21 0.22 -0.03 0.09 0.09 7 1 -0.10 -0.11 0.03 0.44 0.55 -0.11 0.26 0.33 -0.07 8 6 -0.05 0.04 -0.00 -0.01 0.00 -0.02 -0.01 0.01 0.00 9 1 0.54 -0.19 0.06 0.08 -0.03 0.00 0.07 -0.02 0.01 10 1 0.01 -0.09 0.22 0.02 -0.07 0.16 0.00 -0.00 0.01 11 1 0.04 -0.23 -0.23 -0.02 0.08 0.07 0.01 -0.03 -0.03 12 6 -0.03 0.02 -0.03 0.02 0.03 -0.02 -0.06 -0.05 0.03 13 1 0.31 -0.11 0.02 -0.04 0.02 -0.01 0.29 -0.12 0.03 14 1 -0.03 -0.03 -0.00 -0.26 -0.32 0.05 0.46 0.59 -0.09 15 1 0.04 -0.11 0.29 0.04 -0.09 0.25 -0.05 0.09 -0.25 16 1 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.00 -0.01 17 1 0.00 -0.02 -0.02 -0.00 0.02 0.02 -0.00 0.01 0.01 18 5 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 -0.02 -0.01 0.00 -0.02 -0.02 -0.00 0.04 0.04 22 1 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 5 and mass 11.00931 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 -- 439.771112 1253.615845 1274.418230 X 0.999983 0.005449 -0.002130 Y -0.005415 0.999867 0.015391 Z 0.002213 -0.015379 0.999879 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19695 0.06909 0.06796 Rotational constants (GHZ): 4.10382 1.43963 1.41613 Zero-point vibrational energy 516219.0 (Joules/Mol) 123.37931 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.43 141.86 221.30 253.14 324.12 (Kelvin) 380.23 390.66 436.81 478.02 489.82 593.29 599.43 709.86 759.69 1040.21 1152.14 1192.04 1315.26 1339.89 1350.04 1382.61 1414.56 1453.31 1478.30 1550.81 1559.38 1650.98 1742.49 1783.98 1806.78 1821.02 1870.30 1935.11 1974.31 2014.20 2014.86 2037.90 2060.30 2131.84 2134.43 2143.32 2144.72 2171.40 2172.30 2186.45 3689.77 3785.68 4207.97 4316.01 4332.68 4335.28 4340.18 4348.34 4368.50 4417.65 4418.46 4423.90 4428.59 4431.02 4437.81 Zero-point correction= 0.196617 (Hartree/Particle) Thermal correction to Energy= 0.206646 Thermal correction to Enthalpy= 0.207590 Thermal correction to Gibbs Free Energy= 0.162619 Sum of electronic and zero-point Energies= -262.395228 Sum of electronic and thermal Energies= -262.385199 Sum of electronic and thermal Enthalpies= -262.384255 Sum of electronic and thermal Free Energies= -262.429226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.672 36.969 94.650 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.662 Rotational 0.889 2.981 28.043 Vibrational 127.895 31.007 26.945 Vibration 1 0.597 1.973 4.410 Vibration 2 0.604 1.950 3.482 Vibration 3 0.619 1.898 2.625 Vibration 4 0.628 1.872 2.371 Vibration 5 0.650 1.803 1.916 Vibration 6 0.671 1.738 1.633 Vibration 7 0.675 1.726 1.587 Vibration 8 0.695 1.667 1.397 Vibration 9 0.714 1.611 1.249 Vibration 10 0.720 1.595 1.210 Vibration 11 0.776 1.443 0.918 Vibration 12 0.780 1.434 0.904 Vibration 13 0.849 1.265 0.675 Vibration 14 0.883 1.188 0.592 Q Log10(Q) Ln(Q) Total Bot 0.158704D-74 -74.799411 -172.232009 Total V=0 0.434765D+16 15.638254 36.008411 Vib (Bot) 0.138439D-87 -87.858743 -202.302231 Vib (Bot) 1 0.335942D+01 0.526265 1.211770 Vib (Bot) 2 0.208207D+01 0.318495 0.733363 Vib (Bot) 3 0.131680D+01 0.119519 0.275204 Vib (Bot) 4 0.114318D+01 0.058113 0.133810 Vib (Bot) 5 0.876101D+00 -0.057446 -0.132274 Vib (Bot) 6 0.733411D+00 -0.134652 -0.310048 Vib (Bot) 7 0.711225D+00 -0.147993 -0.340766 Vib (Bot) 8 0.625139D+00 -0.204023 -0.469781 Vib (Bot) 9 0.561601D+00 -0.250572 -0.576964 Vib (Bot) 10 0.545267D+00 -0.263391 -0.606480 Vib (Bot) 11 0.428293D+00 -0.368259 -0.847947 Vib (Bot) 12 0.422541D+00 -0.374131 -0.861470 Vib (Bot) 13 0.335072D+00 -0.474862 -1.093411 Vib (Bot) 14 0.303452D+00 -0.517909 -1.192530 Vib (V=0) 0.379247D+03 2.578923 5.938189 Vib (V=0) 1 0.389643D+01 0.590667 1.360061 Vib (V=0) 2 0.264127D+01 0.421812 0.971258 Vib (V=0) 3 0.190853D+01 0.280699 0.646334 Vib (V=0) 4 0.174774D+01 0.242476 0.558323 Vib (V=0) 5 0.150874D+01 0.178614 0.411274 Vib (V=0) 6 0.138763D+01 0.142275 0.327599 Vib (V=0) 7 0.136939D+01 0.136528 0.314366 Vib (V=0) 8 0.130050D+01 0.114110 0.262748 Vib (V=0) 9 0.125193D+01 0.097579 0.224685 Vib (V=0) 10 0.123981D+01 0.093354 0.214957 Vib (V=0) 11 0.115836D+01 0.063843 0.147003 Vib (V=0) 12 0.115463D+01 0.062443 0.143780 Vib (V=0) 13 0.110189D+01 0.042139 0.097028 Vib (V=0) 14 0.108488D+01 0.035381 0.081468 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.382063D+08 7.582135 17.458510 Rotational 0.300052D+06 5.477197 12.611713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002698 -0.000003840 -0.000012996 2 6 -0.000005381 0.000001449 0.000005410 3 6 0.000001217 -0.000004046 0.000000278 4 6 0.000004153 0.000003048 0.000004115 5 1 -0.000000640 -0.000000184 -0.000000649 6 1 0.000000156 -0.000000901 -0.000002644 7 1 -0.000000024 0.000000284 -0.000000516 8 6 0.000001210 -0.000000547 -0.000001884 9 1 0.000000030 -0.000001574 0.000000512 10 1 -0.000000596 -0.000001606 0.000000012 11 1 0.000000340 -0.000001492 -0.000001147 12 6 -0.000004119 0.000002629 -0.000000231 13 1 0.000001508 0.000000795 0.000001060 14 1 0.000000910 -0.000000337 0.000002481 15 1 -0.000000230 -0.000001298 0.000002564 16 1 -0.000001299 -0.000001052 -0.000000632 17 1 0.000000519 0.000000027 -0.000003196 18 5 0.000011386 0.000005533 0.000010008 19 1 -0.000000339 -0.000000717 -0.000003987 20 1 -0.000006224 0.000000980 -0.000002273 21 1 -0.000000375 -0.000000291 0.000000581 22 1 0.000000496 0.000003141 0.000003133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012996 RMS 0.000003339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008731 RMS 0.000002003 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00053 0.00144 0.00186 0.00322 0.00336 Eigenvalues --- 0.00436 0.01678 0.03506 0.03570 0.03793 Eigenvalues --- 0.03832 0.04500 0.04511 0.04557 0.04598 Eigenvalues --- 0.04612 0.04647 0.04702 0.04807 0.04864 Eigenvalues --- 0.06705 0.07643 0.08739 0.09180 0.09834 Eigenvalues --- 0.11743 0.11792 0.11940 0.12261 0.12394 Eigenvalues --- 0.13174 0.13855 0.14185 0.14562 0.14970 Eigenvalues --- 0.15422 0.17533 0.17660 0.22110 0.23630 Eigenvalues --- 0.23780 0.25648 0.25887 0.26311 0.26465 Eigenvalues --- 0.28667 0.30666 0.31276 0.31951 0.32692 Eigenvalues --- 0.32717 0.32814 0.32858 0.32941 0.33040 Eigenvalues --- 0.33047 0.33269 0.33906 0.33945 0.34128 Angle between quadratic step and forces= 78.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017438 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90088 0.00000 0.00000 0.00004 0.00004 2.90091 R2 2.93360 -0.00001 0.00000 -0.00003 -0.00003 2.93358 R3 2.07242 -0.00000 0.00000 -0.00002 -0.00002 2.07241 R4 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09250 R5 2.92861 0.00001 0.00000 0.00001 0.00001 2.92862 R6 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 R7 2.07086 -0.00000 0.00000 -0.00001 -0.00001 2.07085 R8 2.90644 -0.00000 0.00000 -0.00001 -0.00001 2.90643 R9 2.90801 -0.00000 0.00000 -0.00001 -0.00001 2.90800 R10 2.90705 0.00000 0.00000 0.00000 0.00000 2.90705 R11 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 R12 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R13 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R14 2.06639 0.00000 0.00000 0.00000 0.00000 2.06640 R15 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 R16 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 R17 2.06637 0.00000 0.00000 0.00001 0.00001 2.06638 R18 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R19 2.06727 -0.00000 0.00000 -0.00000 -0.00000 2.06727 R20 2.25855 -0.00000 0.00000 0.00000 0.00000 2.25855 R21 2.25686 0.00000 0.00000 0.00001 0.00001 2.25687 A1 2.05495 -0.00001 0.00000 -0.00010 -0.00010 2.05485 A2 1.95585 0.00000 0.00000 0.00002 0.00002 1.95586 A3 1.92870 -0.00000 0.00000 -0.00005 -0.00005 1.92865 A4 1.92260 0.00000 0.00000 0.00010 0.00010 1.92270 A5 1.77883 0.00001 0.00000 -0.00000 -0.00000 1.77882 A6 1.79746 -0.00000 0.00000 0.00005 0.00005 1.79750 A7 2.05251 0.00000 0.00000 0.00001 0.00001 2.05252 A8 1.89448 -0.00000 0.00000 0.00000 0.00000 1.89448 A9 1.89451 -0.00000 0.00000 -0.00004 -0.00004 1.89447 A10 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A11 1.88706 0.00000 0.00000 0.00002 0.00002 1.88708 A12 1.84292 0.00000 0.00000 0.00001 0.00001 1.84293 A13 1.93423 0.00000 0.00000 0.00002 0.00002 1.93426 A14 1.88265 -0.00000 0.00000 -0.00000 -0.00000 1.88264 A15 1.93577 -0.00000 0.00000 -0.00001 -0.00001 1.93576 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.91167 -0.00000 0.00000 0.00000 0.00000 1.91167 A18 1.89912 -0.00000 0.00000 -0.00001 -0.00001 1.89910 A19 1.93154 0.00000 0.00000 0.00000 0.00000 1.93155 A20 1.93992 0.00000 0.00000 0.00000 0.00000 1.93992 A21 1.95356 0.00000 0.00000 -0.00000 -0.00000 1.95355 A22 1.87906 -0.00000 0.00000 0.00000 0.00000 1.87906 A23 1.87263 0.00000 0.00000 0.00001 0.00001 1.87264 A24 1.88400 -0.00000 0.00000 -0.00002 -0.00002 1.88398 A25 1.93912 0.00000 0.00000 0.00000 0.00000 1.93912 A26 1.93946 -0.00000 0.00000 -0.00000 -0.00000 1.93946 A27 1.93992 -0.00000 0.00000 -0.00000 -0.00000 1.93991 A28 1.88089 0.00000 0.00000 0.00000 0.00000 1.88090 A29 1.88123 0.00000 0.00000 -0.00000 -0.00000 1.88123 A30 1.88059 0.00000 0.00000 0.00000 0.00000 1.88059 A31 1.93127 0.00000 0.00000 0.00000 0.00000 1.93127 A32 1.95365 -0.00000 0.00000 -0.00000 -0.00000 1.95365 A33 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A34 1.87389 -0.00000 0.00000 -0.00002 -0.00002 1.87388 A35 1.87893 -0.00000 0.00000 -0.00000 -0.00000 1.87893 A36 1.88347 0.00000 0.00000 0.00002 0.00002 1.88349 A37 2.12622 -0.00000 0.00000 -0.00004 -0.00004 2.12618 A38 2.09168 0.00001 0.00000 0.00013 0.00013 2.09180 A39 2.06419 -0.00001 0.00000 -0.00009 -0.00009 2.06410 D1 3.04305 0.00000 0.00000 0.00018 0.00018 3.04323 D2 -1.09983 0.00000 0.00000 0.00019 0.00019 -1.09964 D3 0.89517 0.00000 0.00000 0.00018 0.00018 0.89535 D4 -0.98361 -0.00000 0.00000 0.00025 0.00025 -0.98335 D5 1.15670 0.00000 0.00000 0.00027 0.00027 1.15696 D6 -3.13149 -0.00000 0.00000 0.00025 0.00025 -3.13124 D7 1.01015 0.00000 0.00000 0.00029 0.00029 1.01044 D8 -3.13273 0.00000 0.00000 0.00030 0.00030 -3.13243 D9 -1.13773 -0.00000 0.00000 0.00029 0.00029 -1.13744 D10 -0.24794 -0.00000 0.00000 -0.00052 -0.00052 -0.24846 D11 2.94488 -0.00000 0.00000 -0.00047 -0.00047 2.94441 D12 -2.51991 0.00000 0.00000 -0.00056 -0.00056 -2.52047 D13 0.67291 0.00000 0.00000 -0.00051 -0.00051 0.67240 D14 1.86449 -0.00000 0.00000 -0.00065 -0.00065 1.86384 D15 -1.22588 -0.00000 0.00000 -0.00060 -0.00060 -1.22647 D16 -1.06189 -0.00000 0.00000 0.00011 0.00011 -1.06178 D17 -3.13964 0.00000 0.00000 0.00010 0.00010 -3.13954 D18 1.06540 0.00000 0.00000 0.00012 0.00012 1.06552 D19 3.07436 -0.00000 0.00000 0.00010 0.00010 3.07446 D20 0.99661 0.00000 0.00000 0.00009 0.00009 0.99669 D21 -1.08153 0.00000 0.00000 0.00011 0.00011 -1.08142 D22 1.08977 -0.00000 0.00000 0.00008 0.00008 1.08985 D23 -0.98799 -0.00000 0.00000 0.00007 0.00007 -0.98791 D24 -3.06613 0.00000 0.00000 0.00009 0.00009 -3.06603 D25 -3.07450 0.00000 0.00000 0.00010 0.00010 -3.07440 D26 -0.98743 0.00000 0.00000 0.00011 0.00011 -0.98732 D27 1.12075 -0.00000 0.00000 0.00008 0.00008 1.12083 D28 -1.00695 0.00000 0.00000 0.00010 0.00010 -1.00685 D29 1.08012 0.00000 0.00000 0.00011 0.00011 1.08023 D30 -3.09489 0.00000 0.00000 0.00009 0.00009 -3.09480 D31 1.06735 -0.00000 0.00000 0.00009 0.00009 1.06744 D32 -3.12877 0.00000 0.00000 0.00010 0.00010 -3.12867 D33 -1.02059 -0.00000 0.00000 0.00008 0.00008 -1.02051 D34 -3.14062 0.00000 0.00000 0.00005 0.00005 -3.14058 D35 -1.04652 0.00000 0.00000 0.00005 0.00005 -1.04647 D36 1.04773 0.00000 0.00000 0.00005 0.00005 1.04778 D37 1.04284 -0.00000 0.00000 0.00002 0.00002 1.04286 D38 3.13695 -0.00000 0.00000 0.00002 0.00002 3.13697 D39 -1.05198 -0.00000 0.00000 0.00002 0.00002 -1.05196 D40 -1.03930 -0.00000 0.00000 0.00003 0.00003 -1.03928 D41 1.05480 0.00000 0.00000 0.00003 0.00003 1.05483 D42 -3.13413 -0.00000 0.00000 0.00003 0.00003 -3.13410 D43 3.07339 -0.00000 0.00000 0.00002 0.00002 3.07341 D44 -1.12038 -0.00000 0.00000 0.00000 0.00000 -1.12038 D45 0.98692 -0.00000 0.00000 0.00002 0.00002 0.98694 D46 -1.06936 0.00000 0.00000 0.00005 0.00005 -1.06932 D47 1.02005 0.00000 0.00000 0.00003 0.00003 1.02008 D48 3.12734 0.00000 0.00000 0.00005 0.00005 3.12739 D49 1.00519 -0.00000 0.00000 0.00004 0.00004 1.00523 D50 3.09460 -0.00000 0.00000 0.00002 0.00002 3.09462 D51 -1.08129 0.00000 0.00000 0.00004 0.00004 -1.08124 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-3.471484D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5524 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1073 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5498 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.538 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5389 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5383 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0934 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0925 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0935 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0937 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0937 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0923 -DE/DX = 0.0 ! ! R19 R(12,15) 1.094 -DE/DX = 0.0 ! ! R20 R(18,19) 1.1952 -DE/DX = 0.0 ! ! R21 R(18,20) 1.1943 -DE/DX = 0.0 ! ! A1 A(2,1,18) 117.74 -DE/DX = 0.0 ! ! A2 A(2,1,21) 112.0617 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.5065 -DE/DX = 0.0 ! ! A4 A(18,1,21) 110.1569 -DE/DX = 0.0 ! ! A5 A(18,1,22) 101.9192 -DE/DX = 0.0 ! ! A6 A(21,1,22) 102.9867 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6003 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.5457 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.5472 -DE/DX = 0.0 ! ! A10 A(3,2,16) 107.7993 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.1205 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.5917 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8235 -DE/DX = 0.0 ! ! A14 A(2,3,8) 107.8677 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.9113 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8352 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.5305 -DE/DX = 0.0 ! ! A18 A(8,3,12) 108.8114 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.6692 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1492 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9305 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6623 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.294 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9454 -DE/DX = 0.0 ! ! A25 A(3,8,9) 111.1034 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.123 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.149 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.7672 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.7863 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.75 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.6536 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.9357 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.1273 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3662 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.655 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.9152 -DE/DX = 0.0 ! ! A37 A(1,18,19) 121.8234 -DE/DX = 0.0 ! ! A38 A(1,18,20) 119.8442 -DE/DX = 0.0 ! ! A39 A(19,18,20) 118.2695 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 174.3541 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -63.0154 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 51.2894 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -56.3565 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) 66.274 -DE/DX = 0.0 ! ! D6 D(21,1,2,17) -179.4212 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 57.8775 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) -179.492 -DE/DX = 0.0 ! ! D9 D(22,1,2,17) -65.1872 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) -14.2059 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) 168.7293 -DE/DX = 0.0 ! ! D12 D(21,1,18,19) -144.3801 -DE/DX = 0.0 ! ! D13 D(21,1,18,20) 38.5551 -DE/DX = 0.0 ! ! D14 D(22,1,18,19) 106.8272 -DE/DX = 0.0 ! ! D15 D(22,1,18,20) -70.2376 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -60.8417 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -179.8883 -DE/DX = 0.0 ! ! D18 D(1,2,3,12) 61.043 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) 176.1479 -DE/DX = 0.0 ! ! D20 D(16,2,3,8) 57.1013 -DE/DX = 0.0 ! ! D21 D(16,2,3,12) -61.9674 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) 62.4392 -DE/DX = 0.0 ! ! D23 D(17,2,3,8) -56.6074 -DE/DX = 0.0 ! ! D24 D(17,2,3,12) -175.676 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -176.1557 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -56.5754 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 64.2142 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -57.694 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) 61.8863 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -177.3241 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) 61.1546 -DE/DX = 0.0 ! ! D32 D(12,3,4,6) -179.2652 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -58.4756 -DE/DX = 0.0 ! ! D34 D(2,3,8,9) -179.9445 -DE/DX = 0.0 ! ! D35 D(2,3,8,10) -59.9612 -DE/DX = 0.0 ! ! D36 D(2,3,8,11) 60.0307 -DE/DX = 0.0 ! ! D37 D(4,3,8,9) 59.7506 -DE/DX = 0.0 ! ! D38 D(4,3,8,10) 179.7339 -DE/DX = 0.0 ! ! D39 D(4,3,8,11) -60.2742 -DE/DX = 0.0 ! ! D40 D(12,3,8,9) -59.5476 -DE/DX = 0.0 ! ! D41 D(12,3,8,10) 60.4357 -DE/DX = 0.0 ! ! D42 D(12,3,8,11) -179.5724 -DE/DX = 0.0 ! ! D43 D(2,3,12,13) 176.0925 -DE/DX = 0.0 ! ! D44 D(2,3,12,14) -64.1931 -DE/DX = 0.0 ! ! D45 D(2,3,12,15) 56.5461 -DE/DX = 0.0 ! ! D46 D(4,3,12,13) -61.27 -DE/DX = 0.0 ! ! D47 D(4,3,12,14) 58.4445 -DE/DX = 0.0 ! ! D48 D(4,3,12,15) 179.1836 -DE/DX = 0.0 ! ! D49 D(8,3,12,13) 57.5933 -DE/DX = 0.0 ! ! D50 D(8,3,12,14) 177.3077 -DE/DX = 0.0 ! ! D51 D(8,3,12,15) -61.9531 -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 0.259506D+00 0.659599D+00 0.220019D+01 x 0.238766D+00 0.606882D+00 0.202434D+01 y 0.111853D-01 0.284303D-01 0.948332D-01 z 0.101042D+00 0.256822D+00 0.856666D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.889783D+02 0.131852D+02 0.146705D+02 aniso 0.193528D+02 0.286780D+01 0.319085D+01 xx 0.917849D+02 0.136011D+02 0.151333D+02 yx 0.130605D+01 0.193536D+00 0.215338D+00 yy 0.801897D+02 0.118829D+02 0.132215D+02 zx 0.790543D+01 0.117146D+01 0.130343D+01 zy -0.439208D+00 -0.650838D-01 -0.724155D-01 zz 0.949602D+02 0.140716D+02 0.156568D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00501190 0.02349027 -0.00206763 6 -2.67255347 -0.12700965 1.12782708 6 -2.90525620 -0.26093625 4.04410580 6 -1.57830306 -2.63077492 5.07873892 1 -1.85458874 -2.78861618 7.12039149 1 -2.33291101 -4.34776601 4.20906873 1 0.45717875 -2.58611461 4.73649761 6 -5.73290881 -0.40298509 4.70795917 1 -6.01308748 -0.49973334 6.75298381 1 -6.74606666 1.25789745 4.01046017 1 -6.61238202 -2.07524205 3.87043810 6 -1.76882882 2.10931713 5.28561683 1 -2.05341513 2.06786214 7.33187587 1 0.26221628 2.25756670 4.94895046 1 -2.66033098 3.82895467 4.56333292 1 -3.75581738 1.51606974 0.48090030 1 -3.63433636 -1.77760700 0.32848448 5 0.24989539 -0.09743256 -2.92207243 1 -1.45844977 -0.76492570 -4.24004889 1 2.22512592 0.39145878 -3.89823144 1 1.06586017 1.63415984 0.74218299 1 1.14002265 -1.62112984 0.60017841 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.259506D+00 0.659599D+00 0.220019D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.259506D+00 0.659599D+00 0.220019D+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 0.889783D+02 0.131852D+02 0.146705D+02 aniso 0.193528D+02 0.286780D+01 0.319085D+01 xx 0.887277D+02 0.131481D+02 0.146292D+02 yx 0.144462D+01 0.214070D+00 0.238185D+00 yy 0.802094D+02 0.118858D+02 0.132247D+02 zx -0.660295D+01 -0.978456D+00 -0.108868D+01 zy 0.747161D-01 0.110718D-01 0.123190D-01 zz 0.979977D+02 0.145218D+02 0.161576D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\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 (3,3-dimethylbutyl)borane C1\\0,1\C,-0.0023977103 ,0.0124424366,0.0014784104\C,-0.0015072065,-0.0010283374,1.5364973155\ C,1.3722926614,-0.0017727947,2.253723338\C,2.1861793793,-1.2506049656, 1.8748815346\H,3.1254887644,-1.2832784501,2.4336642255\H,1.6326719961, 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Sorry, no quote for you today! Job cpu time: 0 days 0 hours 46 minutes 50.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 57.1 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 09:24:15 2025.