Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395865/Gau-38589.inp" -scrdir="/scratch/webmo-1704971/395865/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 38590. 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 2-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- C8H11B anti-Markovnikov BH3 styrene product ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 9 B16 2 A15 3 D14 0 B 8 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 19 A18 1 D17 0 Variables: B1 1.39009 B2 1.39167 B3 1.39023 B4 1.39849 B5 1.39177 B6 1.08515 B7 1.51255 B8 1.57136 B9 1.08999 B10 1.09182 B11 1.09261 B12 1.08417 B13 1.084 B14 1.08343 B15 1.08395 B16 1.09552 B17 1.55851 B18 1.19205 B19 1.1931 A1 119.25448 A2 120.37097 A3 121.08479 A4 120.16412 A5 119.44916 A6 119.98524 A7 113.84635 A8 110.63136 A9 109.59601 A10 108.57243 A11 119.81431 A12 119.63328 A13 120.4005 A14 120.12211 A15 100.67634 A16 116.54689 A17 90.35562 A18 119.26357 D1 0.15923 D2 -0.26234 D3 0.09763 D4 179.60213 D5 -178.93917 D6 -134.5667 D7 155.23432 D8 35.21513 D9 -15.79474 D10 -179.64408 D11 179.84618 D12 -179.79978 D13 179.83306 D14 -14.12014 D15 -68.35969 D16 -33.2168 D17 155.59284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3901 estimate D2E/DX2 ! ! R2 R(1,6) 1.3918 estimate D2E/DX2 ! ! R3 R(1,16) 1.0839 estimate D2E/DX2 ! ! R4 R(2,3) 1.3917 estimate D2E/DX2 ! ! R5 R(2,15) 1.0834 estimate D2E/DX2 ! ! R6 R(3,4) 1.3902 estimate D2E/DX2 ! ! R7 R(3,14) 1.084 estimate D2E/DX2 ! ! R8 R(4,5) 1.3985 estimate D2E/DX2 ! ! R9 R(4,13) 1.0842 estimate D2E/DX2 ! ! R10 R(5,6) 1.3977 estimate D2E/DX2 ! ! R11 R(5,8) 1.5126 estimate D2E/DX2 ! ! R12 R(6,7) 1.0851 estimate D2E/DX2 ! ! R13 R(8,9) 1.5714 estimate D2E/DX2 ! ! R14 R(8,12) 1.0926 estimate D2E/DX2 ! ! R15 R(8,18) 1.5585 estimate D2E/DX2 ! ! R16 R(9,10) 1.09 estimate D2E/DX2 ! ! R17 R(9,11) 1.0918 estimate D2E/DX2 ! ! R18 R(9,17) 1.0955 estimate D2E/DX2 ! ! R19 R(18,19) 1.1921 estimate D2E/DX2 ! ! R20 R(18,20) 1.1931 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1641 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.1221 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.7132 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.2545 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.4005 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.3449 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.371 estimate D2E/DX2 ! ! A8 A(2,3,14) 119.9957 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.6333 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.0848 estimate D2E/DX2 ! ! A11 A(3,4,13) 119.1004 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.8143 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.848 estimate D2E/DX2 ! ! A14 A(4,5,8) 122.1603 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.9852 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.2769 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.4492 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.2738 estimate D2E/DX2 ! ! A19 A(5,8,9) 113.8464 estimate D2E/DX2 ! ! A20 A(5,8,12) 108.5724 estimate D2E/DX2 ! ! A21 A(5,8,18) 116.753 estimate D2E/DX2 ! ! A22 A(9,8,12) 106.7707 estimate D2E/DX2 ! ! A23 A(9,8,18) 98.2616 estimate D2E/DX2 ! ! A24 A(12,8,18) 111.9979 estimate D2E/DX2 ! ! A25 A(8,9,10) 110.6314 estimate D2E/DX2 ! ! A26 A(8,9,11) 109.596 estimate D2E/DX2 ! ! A27 A(8,9,17) 113.2091 estimate D2E/DX2 ! ! A28 A(10,9,11) 108.8391 estimate D2E/DX2 ! ! A29 A(10,9,17) 107.6017 estimate D2E/DX2 ! ! A30 A(11,9,17) 106.8059 estimate D2E/DX2 ! ! A31 A(8,18,19) 120.3144 estimate D2E/DX2 ! ! A32 A(8,18,20) 120.0756 estimate D2E/DX2 ! ! A33 A(19,18,20) 119.2636 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0976 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -179.7998 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 179.8331 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -0.0643 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.2593 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.6021 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.9958 estimate D2E/DX2 ! ! D8 D(16,1,6,7) -0.1344 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1592 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.9497 estimate D2E/DX2 ! ! D11 D(15,2,3,4) -179.9433 estimate D2E/DX2 ! ! D12 D(15,2,3,14) -0.0522 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.2623 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 179.4862 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.8462 estimate D2E/DX2 ! ! D16 D(14,3,4,13) -0.4053 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.1027 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 179.1781 estimate D2E/DX2 ! ! D19 D(13,4,5,6) -179.6441 estimate D2E/DX2 ! ! D20 D(13,4,5,8) -0.5687 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.1571 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.7045 estimate D2E/DX2 ! ! D23 D(8,5,6,1) -178.9392 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 1.1992 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 46.3772 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 165.1491 estimate D2E/DX2 ! ! D27 D(4,5,8,18) -67.1238 estimate D2E/DX2 ! ! D28 D(6,5,8,9) -134.5667 estimate D2E/DX2 ! ! D29 D(6,5,8,12) -15.7947 estimate D2E/DX2 ! ! D30 D(6,5,8,18) 111.9324 estimate D2E/DX2 ! ! D31 D(5,8,9,10) 155.2343 estimate D2E/DX2 ! ! D32 D(5,8,9,11) 35.2151 estimate D2E/DX2 ! ! D33 D(5,8,9,17) -83.901 estimate D2E/DX2 ! ! D34 D(12,8,9,10) 35.4387 estimate D2E/DX2 ! ! D35 D(12,8,9,11) -84.5805 estimate D2E/DX2 ! ! D36 D(12,8,9,17) 156.3035 estimate D2E/DX2 ! ! D37 D(18,8,9,10) -80.6059 estimate D2E/DX2 ! ! D38 D(18,8,9,11) 159.3749 estimate D2E/DX2 ! ! D39 D(18,8,9,17) 40.2588 estimate D2E/DX2 ! ! D40 D(5,8,18,19) 29.4599 estimate D2E/DX2 ! ! D41 D(5,8,18,20) -157.3473 estimate D2E/DX2 ! ! D42 D(9,8,18,19) -92.5924 estimate D2E/DX2 ! ! D43 D(9,8,18,20) 80.6004 estimate D2E/DX2 ! ! D44 D(12,8,18,19) 155.4993 estimate D2E/DX2 ! ! D45 D(12,8,18,20) -31.3078 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 108 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.390088 3 6 0 1.214173 0.000000 2.070183 4 6 0 2.413580 0.003333 1.367214 5 6 0 2.430926 0.001263 -0.031168 6 6 0 1.203310 -0.002050 -0.699336 7 1 0 1.189769 -0.008589 -1.784378 8 6 0 3.721076 0.023166 -0.820377 9 6 0 4.798943 -0.997101 -0.304201 10 1 0 5.489295 -1.264088 -1.104329 11 1 0 4.304622 -1.903139 0.051908 12 1 0 3.500447 -0.248073 -1.855532 13 1 0 3.347463 0.011761 1.917869 14 1 0 1.228195 -0.000824 3.154090 15 1 0 -0.934467 -0.001673 1.938349 16 1 0 -0.937567 -0.002732 -0.543974 17 1 0 5.393386 -0.611350 0.531267 18 5 0 4.578600 1.321210 -0.727092 19 1 0 4.549102 1.992347 0.257640 20 1 0 5.359538 1.585181 -1.589618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390088 0.000000 3 C 2.399973 1.391670 0.000000 4 C 2.773923 2.413690 1.390235 0.000000 5 C 2.431127 2.815915 2.428202 1.398491 0.000000 6 C 1.391772 2.411151 2.769540 2.394871 1.397677 7 H 2.144674 3.390112 3.854647 3.380885 2.148095 8 C 3.810507 4.328175 3.826282 2.548626 1.512553 9 C 4.910866 5.186009 4.413897 3.079685 2.584334 10 H 5.740193 6.160551 5.472852 4.144261 3.479426 11 H 4.706846 4.893101 4.152860 2.990101 2.672898 12 H 3.969593 4.780033 4.549706 3.410363 2.129400 13 H 3.857962 3.388835 2.138753 1.084173 2.153810 14 H 3.384782 2.149457 1.083999 2.144314 3.404767 15 H 2.151843 1.083430 2.152681 3.396415 3.899343 16 H 1.083950 2.149334 3.385824 3.857831 3.407306 17 H 5.453862 5.495447 4.495313 3.155296 3.076979 18 B 4.820564 5.214559 4.570526 3.287891 2.615161 19 H 4.972942 5.093743 4.286783 3.122144 2.921385 20 H 5.810709 6.333727 5.752477 4.463605 3.676184 6 7 8 9 10 6 C 0.000000 7 H 1.085146 0.000000 8 C 2.520801 2.708841 0.000000 9 C 3.751645 4.024204 1.571363 0.000000 10 H 4.486249 4.530416 2.205504 1.089987 0.000000 11 H 3.714383 4.082104 2.193640 1.091820 1.774463 12 H 2.583439 2.324144 1.092609 2.157258 2.356292 13 H 3.383393 4.285171 2.763640 2.839400 3.917769 14 H 3.853506 4.938623 4.691633 5.069772 6.155236 15 H 3.395212 4.286154 5.411586 6.236337 7.219162 16 H 2.146506 2.462558 4.666907 5.826990 6.573399 17 H 4.409351 4.836934 2.241913 1.095525 1.763644 18 B 3.625517 3.790830 1.558514 2.366845 2.766847 19 H 4.010954 4.411202 2.392785 3.052030 3.652847 20 H 4.537196 4.468222 2.390854 2.938494 2.893213 11 12 13 14 15 11 H 0.000000 12 H 2.650334 0.000000 13 H 2.839860 3.785429 0.000000 14 H 4.765158 5.506412 2.453508 0.000000 15 H 5.884070 5.841464 4.282001 2.480955 0.000000 16 H 5.607778 4.634258 4.941899 4.285582 2.482325 17 H 1.756107 3.067898 2.548869 4.959915 6.511015 18 B 3.328413 2.213242 3.197838 5.294956 6.264862 19 H 3.908568 3.253407 2.850090 4.836381 6.072103 20 H 3.996978 2.624453 4.338959 6.487386 7.387771 16 17 18 19 20 16 H 0.000000 17 H 6.450390 0.000000 18 B 5.675777 2.445840 0.000000 19 H 5.892916 2.750804 1.192053 0.000000 20 H 6.577870 3.053531 1.193104 2.057900 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.105937 -1.052995 -0.105374 2 6 0 2.601986 0.238324 0.031645 3 6 0 1.710454 1.301571 0.138515 4 6 0 0.339159 1.074431 0.111890 5 6 0 -0.176045 -0.218214 -0.027436 6 6 0 0.732317 -1.274815 -0.136868 7 1 0 0.357801 -2.286895 -0.250766 8 6 0 -1.662967 -0.495146 -0.041115 9 6 0 -2.481020 0.473279 -0.969621 10 1 0 -3.410221 0.003039 -1.291382 11 1 0 -1.888049 0.722455 -1.851873 12 1 0 -1.825024 -1.507005 -0.420159 13 1 0 -0.336769 1.916956 0.205189 14 1 0 2.084149 2.313533 0.244995 15 1 0 3.670573 0.415726 0.053364 16 1 0 2.787663 -1.891214 -0.192470 17 1 0 -2.739941 1.420595 -0.484104 18 5 0 -2.436643 -0.238473 1.287234 19 1 0 -2.060743 0.596155 2.050835 20 1 0 -3.475150 -0.789594 1.490380 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5859864 1.0956759 0.9770376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3392770451 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.12D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.400836681 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18246 -10.18206 -10.17286 -10.17273 -10.17044 Alpha occ. eigenvalues -- -10.17013 -10.16995 -10.16839 -6.74873 -0.86157 Alpha occ. eigenvalues -- -0.79431 -0.74771 -0.73236 -0.64342 -0.60741 Alpha occ. eigenvalues -- -0.58302 -0.52190 -0.50032 -0.46974 -0.45124 Alpha occ. eigenvalues -- -0.43769 -0.42135 -0.41907 -0.39839 -0.37557 Alpha occ. eigenvalues -- -0.37487 -0.35264 -0.34272 -0.32580 -0.32313 Alpha occ. eigenvalues -- -0.25590 -0.24238 Alpha virt. eigenvalues -- -0.05474 -0.01374 -0.01040 -0.00067 0.01346 Alpha virt. eigenvalues -- 0.01699 0.03067 0.03607 0.03792 0.04635 Alpha virt. eigenvalues -- 0.05520 0.06116 0.06495 0.06595 0.07193 Alpha virt. eigenvalues -- 0.09044 0.09709 0.10108 0.10265 0.10628 Alpha virt. eigenvalues -- 0.10686 0.12305 0.12763 0.13103 0.14580 Alpha virt. eigenvalues -- 0.15061 0.15382 0.15535 0.15858 0.17165 Alpha virt. eigenvalues -- 0.17481 0.18033 0.18317 0.19710 0.20036 Alpha virt. eigenvalues -- 0.20526 0.20673 0.21078 0.21356 0.22173 Alpha virt. eigenvalues -- 0.22342 0.22625 0.23565 0.23719 0.24223 Alpha virt. eigenvalues -- 0.24711 0.24943 0.25486 0.27182 0.27627 Alpha virt. eigenvalues -- 0.28406 0.28679 0.29976 0.31507 0.33193 Alpha virt. eigenvalues -- 0.33922 0.34424 0.35529 0.39282 0.40911 Alpha virt. eigenvalues -- 0.42039 0.43887 0.44776 0.46287 0.47730 Alpha virt. eigenvalues -- 0.49330 0.49879 0.50751 0.51876 0.52375 Alpha virt. eigenvalues -- 0.52659 0.53637 0.54823 0.55153 0.55355 Alpha virt. eigenvalues -- 0.55859 0.57218 0.58455 0.59395 0.60372 Alpha virt. eigenvalues -- 0.60671 0.62059 0.62484 0.62748 0.63654 Alpha virt. eigenvalues -- 0.64381 0.64728 0.65711 0.66063 0.67472 Alpha virt. eigenvalues -- 0.68122 0.69358 0.70451 0.71629 0.72604 Alpha virt. eigenvalues -- 0.73173 0.75511 0.76442 0.77162 0.78475 Alpha virt. eigenvalues -- 0.79293 0.79859 0.80256 0.80876 0.81987 Alpha virt. eigenvalues -- 0.83117 0.83296 0.84919 0.85384 0.88072 Alpha virt. eigenvalues -- 0.89290 0.90339 0.92997 0.95082 0.98660 Alpha virt. eigenvalues -- 0.99371 1.02110 1.05532 1.05891 1.08251 Alpha virt. eigenvalues -- 1.10563 1.10909 1.14448 1.15330 1.17616 Alpha virt. eigenvalues -- 1.21057 1.22167 1.23276 1.24547 1.26089 Alpha virt. eigenvalues -- 1.29277 1.31112 1.32477 1.33306 1.34040 Alpha virt. eigenvalues -- 1.35490 1.36806 1.38722 1.40814 1.42116 Alpha virt. eigenvalues -- 1.46720 1.48192 1.50031 1.51410 1.53192 Alpha virt. eigenvalues -- 1.56514 1.57172 1.60846 1.61993 1.63658 Alpha virt. eigenvalues -- 1.66121 1.68618 1.70965 1.75783 1.77386 Alpha virt. eigenvalues -- 1.78531 1.80474 1.83326 1.86886 1.87675 Alpha virt. eigenvalues -- 1.89727 1.92618 1.95177 1.98144 1.98889 Alpha virt. eigenvalues -- 2.01107 2.02905 2.09364 2.11430 2.15502 Alpha virt. eigenvalues -- 2.16198 2.19122 2.21552 2.23093 2.25556 Alpha virt. eigenvalues -- 2.27101 2.31653 2.32724 2.34879 2.36325 Alpha virt. eigenvalues -- 2.37448 2.39572 2.43531 2.46798 2.49154 Alpha virt. eigenvalues -- 2.57949 2.59467 2.66289 2.66720 2.66963 Alpha virt. eigenvalues -- 2.67678 2.73135 2.73773 2.75414 2.76368 Alpha virt. eigenvalues -- 2.77238 2.78849 2.81104 2.84917 2.85031 Alpha virt. eigenvalues -- 2.86576 2.87877 2.90856 2.92505 2.96318 Alpha virt. eigenvalues -- 2.98533 2.99369 3.08037 3.09554 3.11228 Alpha virt. eigenvalues -- 3.13438 3.14722 3.15545 3.18365 3.19995 Alpha virt. eigenvalues -- 3.21378 3.26287 3.27897 3.29839 3.30775 Alpha virt. eigenvalues -- 3.31839 3.33478 3.33960 3.36240 3.38698 Alpha virt. eigenvalues -- 3.42924 3.45013 3.46277 3.48889 3.49137 Alpha virt. eigenvalues -- 3.51768 3.53978 3.55746 3.58080 3.58281 Alpha virt. eigenvalues -- 3.60453 3.60761 3.62133 3.65835 3.68085 Alpha virt. eigenvalues -- 3.69208 3.72489 3.75236 3.75839 3.77074 Alpha virt. eigenvalues -- 3.79074 3.81706 3.84386 3.87662 3.89483 Alpha virt. eigenvalues -- 3.93015 3.94418 3.95455 3.97861 4.02084 Alpha virt. eigenvalues -- 4.09848 4.11317 4.12456 4.23290 4.24717 Alpha virt. eigenvalues -- 4.28282 4.40913 4.54476 4.59172 4.67150 Alpha virt. eigenvalues -- 4.83629 4.90262 5.30291 14.73550 23.66220 Alpha virt. eigenvalues -- 23.90100 24.00815 24.01577 24.06265 24.10657 Alpha virt. eigenvalues -- 24.11684 24.17616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367074 0.342321 0.247223 -0.321472 0.219735 0.069400 2 C 0.342321 5.117956 0.326924 0.171028 -0.430859 0.207475 3 C 0.247223 0.326924 5.451709 0.171172 0.224006 -0.465084 4 C -0.321472 0.171028 0.171172 7.160216 -0.326112 -1.171738 5 C 0.219735 -0.430859 0.224006 -0.326112 6.875138 -0.221382 6 C 0.069400 0.207475 -0.465084 -1.171738 -0.221382 7.417836 7 H -0.053162 0.024447 -0.002431 0.006242 -0.079919 0.441147 8 C -0.073784 -0.006527 -0.174273 0.130704 -0.787722 0.136085 9 C -0.018557 0.013800 0.035432 0.161776 0.041236 -0.104663 10 H 0.000665 -0.000295 0.000168 -0.022104 0.044450 0.012560 11 H 0.001408 0.001456 -0.007813 -0.045777 0.037787 0.041819 12 H -0.005796 0.003704 -0.005689 0.011519 -0.144069 0.055018 13 H -0.012051 0.029623 -0.053884 0.395355 -0.089075 0.046702 14 H 0.025083 -0.073514 0.426894 -0.075860 0.036069 -0.005470 15 H -0.075064 0.430128 -0.078414 0.035217 -0.002827 0.025749 16 H 0.415977 -0.064966 0.025466 -0.012174 0.011212 -0.045465 17 H -0.001270 -0.000429 0.006222 0.010433 -0.046863 -0.011476 18 B -0.002706 0.004725 -0.003957 -0.028929 -0.139221 0.115473 19 H -0.008310 0.003306 0.009299 0.114596 -0.117944 -0.042442 20 H 0.001494 -0.000287 0.002670 -0.019490 0.055914 0.011699 7 8 9 10 11 12 1 C -0.053162 -0.073784 -0.018557 0.000665 0.001408 -0.005796 2 C 0.024447 -0.006527 0.013800 -0.000295 0.001456 0.003704 3 C -0.002431 -0.174273 0.035432 0.000168 -0.007813 -0.005689 4 C 0.006242 0.130704 0.161776 -0.022104 -0.045777 0.011519 5 C -0.079919 -0.787722 0.041236 0.044450 0.037787 -0.144069 6 C 0.441147 0.136085 -0.104663 0.012560 0.041819 0.055018 7 H 0.595747 -0.010009 0.000565 -0.000068 0.000165 0.007316 8 C -0.010009 6.375705 -0.106952 -0.059032 -0.085204 0.417398 9 C 0.000565 -0.106952 5.415763 0.410204 0.430362 -0.020588 10 H -0.000068 -0.059032 0.410204 0.544169 -0.025719 -0.010865 11 H 0.000165 -0.085204 0.430362 -0.025719 0.538374 -0.002008 12 H 0.007316 0.417398 -0.020588 -0.010865 -0.002008 0.632317 13 H -0.000466 0.021389 -0.003955 -0.000092 0.000105 -0.000203 14 H 0.000110 0.000223 -0.000033 -0.000001 0.000025 0.000033 15 H -0.000446 0.001397 -0.000120 -0.000000 -0.000001 -0.000005 16 H -0.006540 0.004355 -0.000021 -0.000001 0.000004 -0.000083 17 H 0.000038 -0.016500 0.414459 -0.028880 -0.032532 0.007856 18 B 0.000582 0.368542 -0.092299 -0.006913 0.004480 -0.026811 19 H 0.000064 -0.031399 0.001117 0.000368 -0.000121 0.003633 20 H -0.000080 -0.120495 0.015387 -0.001086 -0.000418 -0.003173 13 14 15 16 17 18 1 C -0.012051 0.025083 -0.075064 0.415977 -0.001270 -0.002706 2 C 0.029623 -0.073514 0.430128 -0.064966 -0.000429 0.004725 3 C -0.053884 0.426894 -0.078414 0.025466 0.006222 -0.003957 4 C 0.395355 -0.075860 0.035217 -0.012174 0.010433 -0.028929 5 C -0.089075 0.036069 -0.002827 0.011212 -0.046863 -0.139221 6 C 0.046702 -0.005470 0.025749 -0.045465 -0.011476 0.115473 7 H -0.000466 0.000110 -0.000446 -0.006540 0.000038 0.000582 8 C 0.021389 0.000223 0.001397 0.004355 -0.016500 0.368542 9 C -0.003955 -0.000033 -0.000120 -0.000021 0.414459 -0.092299 10 H -0.000092 -0.000001 -0.000000 -0.000001 -0.028880 -0.006913 11 H 0.000105 0.000025 -0.000001 0.000004 -0.032532 0.004480 12 H -0.000203 0.000033 -0.000005 -0.000083 0.007856 -0.026811 13 H 0.593129 -0.006560 -0.000460 0.000110 -0.001114 0.000359 14 H -0.006560 0.597467 -0.005610 -0.000447 0.000019 0.000255 15 H -0.000460 -0.005610 0.595986 -0.005697 0.000000 -0.000231 16 H 0.000110 -0.000447 -0.005697 0.596772 -0.000001 -0.000046 17 H -0.001114 0.000019 0.000000 -0.000001 0.555598 0.001421 18 B 0.000359 0.000255 -0.000231 -0.000046 0.001421 3.829896 19 H -0.000152 0.000032 0.000001 0.000001 0.001742 0.455684 20 H -0.000055 -0.000001 0.000000 -0.000001 0.001355 0.447696 19 20 1 C -0.008310 0.001494 2 C 0.003306 -0.000287 3 C 0.009299 0.002670 4 C 0.114596 -0.019490 5 C -0.117944 0.055914 6 C -0.042442 0.011699 7 H 0.000064 -0.000080 8 C -0.031399 -0.120495 9 C 0.001117 0.015387 10 H 0.000368 -0.001086 11 H -0.000121 -0.000418 12 H 0.003633 -0.003173 13 H -0.000152 -0.000055 14 H 0.000032 -0.000001 15 H 0.000001 0.000000 16 H 0.000001 -0.000001 17 H 0.001742 0.001355 18 B 0.455684 0.447696 19 H 0.641227 -0.018934 20 H -0.018934 0.647682 Mulliken charges: 1 1 C -0.118206 2 C -0.100017 3 C -0.135640 4 C -0.344602 5 C 0.840446 6 C -0.513245 7 H 0.076699 8 C 0.016097 9 C -0.592912 10 H 0.142473 11 H 0.143609 12 H 0.080498 13 H 0.081298 14 H 0.081286 15 H 0.080398 16 H 0.081544 17 H 0.139922 18 B 0.071998 19 H -0.011767 20 H -0.019878 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036663 2 C -0.019619 3 C -0.054355 4 C -0.263305 5 C 0.840446 6 C -0.436545 8 C 0.096595 9 C -0.166908 18 B 0.040354 Electronic spatial extent (au): = 1294.2284 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3342 Y= -0.0344 Z= -0.6911 Tot= 0.7684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7877 YY= -52.3903 ZZ= -60.3582 XY= -0.4230 XZ= 2.4424 YZ= 0.1814 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7244 YY= 3.1217 ZZ= -4.8461 XY= -0.4230 XZ= 2.4424 YZ= 0.1814 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5983 YYY= 0.7592 ZZZ= -9.7588 XYY= 6.5164 XXY= 2.7144 XXZ= -10.5383 XZZ= 0.5647 YZZ= -1.4873 YYZ= -2.0792 XYZ= 1.0881 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1307.3235 YYYY= -342.9236 ZZZZ= -228.5945 XXXY= -11.9804 XXXZ= 48.0382 YYYX= -2.5893 YYYZ= 6.7545 ZZZX= 26.0734 ZZZY= -4.9355 XXYY= -270.7090 XXZZ= -285.6187 YYZZ= -103.9268 XXYZ= 7.0161 YYXZ= 6.2128 ZZXY= 2.3651 N-N= 3.973392770451D+02 E-N=-1.573579911422D+03 KE= 3.348146565500D+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 0.000179031 -0.000033694 -0.000046694 2 6 0.000086992 -0.000017034 -0.000045565 3 6 0.000041315 0.000062710 0.000031603 4 6 0.000085363 0.000111071 0.000116877 5 6 0.000178144 0.000061504 0.000114342 6 6 0.000230034 0.000008775 0.000037548 7 1 0.000026019 -0.000000485 0.000001153 8 6 0.000312059 -0.000043577 0.000213706 9 6 -0.000438951 -0.000688164 0.000108132 10 1 0.000203950 0.000239645 0.000144136 11 1 -0.000043496 -0.000190132 -0.000431065 12 1 0.000018623 -0.000000232 0.000016315 13 1 -0.000001004 0.000018807 0.000016348 14 1 -0.000002669 0.000006230 0.000003276 15 1 0.000004778 -0.000005486 -0.000009214 16 1 0.000017486 -0.000005830 -0.000009369 17 1 -0.000328886 -0.000264008 0.000271216 18 5 -0.000423240 0.000577662 -0.000401092 19 1 -0.000054680 0.000079300 -0.000057522 20 1 -0.000090867 0.000082936 -0.000074131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688164 RMS 0.000196454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001779396 RMS 0.000296831 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00521 0.00557 0.00600 0.01493 Eigenvalues --- 0.02126 0.02156 0.02165 0.02189 0.02205 Eigenvalues --- 0.02209 0.02209 0.02213 0.04647 0.04868 Eigenvalues --- 0.05247 0.05556 0.06607 0.15281 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19215 Eigenvalues --- 0.22000 0.22000 0.23468 0.24996 0.25176 Eigenvalues --- 0.25255 0.25912 0.26940 0.31095 0.34182 Eigenvalues --- 0.34513 0.34603 0.34814 0.35380 0.35495 Eigenvalues --- 0.35515 0.35521 0.35583 0.42349 0.42403 Eigenvalues --- 0.46194 0.46608 0.47104 0.47225 RFO step: Lambda=-3.24965883D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03887046 RMS(Int)= 0.00189830 Iteration 2 RMS(Cart)= 0.00197172 RMS(Int)= 0.00001989 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00001965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62689 0.00003 0.00000 0.00006 0.00006 2.62695 R2 2.63007 -0.00021 0.00000 -0.00047 -0.00047 2.62960 R3 2.04837 -0.00001 0.00000 -0.00003 -0.00003 2.04834 R4 2.62987 -0.00001 0.00000 -0.00000 -0.00000 2.62987 R5 2.04739 -0.00001 0.00000 -0.00002 -0.00002 2.04736 R6 2.62716 -0.00011 0.00000 -0.00021 -0.00021 2.62695 R7 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R8 2.64276 0.00008 0.00000 0.00018 0.00018 2.64295 R9 2.04879 0.00001 0.00000 0.00002 0.00002 2.04881 R10 2.64123 -0.00043 0.00000 -0.00096 -0.00096 2.64027 R11 2.85831 -0.00061 0.00000 -0.00197 -0.00197 2.85634 R12 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R13 2.96944 0.00020 0.00000 0.00077 0.00077 2.97021 R14 2.06473 -0.00002 0.00000 -0.00005 -0.00005 2.06468 R15 2.94517 0.00027 0.00000 0.00101 0.00101 2.94617 R16 2.05978 -0.00004 0.00000 -0.00010 -0.00010 2.05968 R17 2.06324 0.00004 0.00000 0.00011 0.00011 2.06335 R18 2.07024 -0.00006 0.00000 -0.00019 -0.00019 2.07005 R19 2.25265 -0.00000 0.00000 -0.00001 -0.00001 2.25265 R20 2.25464 0.00001 0.00000 0.00005 0.00005 2.25469 A1 2.09726 0.00003 0.00000 0.00008 0.00008 2.09734 A2 2.09653 0.00000 0.00000 0.00006 0.00006 2.09659 A3 2.08939 -0.00003 0.00000 -0.00015 -0.00015 2.08924 A4 2.08138 0.00007 0.00000 0.00037 0.00037 2.08175 A5 2.10139 -0.00004 0.00000 -0.00022 -0.00022 2.10117 A6 2.10042 -0.00003 0.00000 -0.00015 -0.00015 2.10026 A7 2.10087 -0.00012 0.00000 -0.00041 -0.00041 2.10046 A8 2.09432 0.00006 0.00000 0.00019 0.00019 2.09451 A9 2.08799 0.00006 0.00000 0.00022 0.00022 2.08821 A10 2.11333 -0.00012 0.00000 -0.00044 -0.00044 2.11289 A11 2.07869 0.00004 0.00000 0.00013 0.00013 2.07882 A12 2.09115 0.00007 0.00000 0.00031 0.00031 2.09146 A13 2.05684 0.00025 0.00000 0.00097 0.00097 2.05780 A14 2.13210 -0.00006 0.00000 -0.00025 -0.00025 2.13185 A15 2.09414 -0.00019 0.00000 -0.00076 -0.00076 2.09338 A16 2.11668 -0.00011 0.00000 -0.00057 -0.00057 2.11611 A17 2.08478 0.00008 0.00000 0.00045 0.00045 2.08523 A18 2.08172 0.00003 0.00000 0.00012 0.00012 2.08184 A19 1.98699 -0.00098 0.00000 -0.00349 -0.00349 1.98350 A20 1.89495 0.00066 0.00000 0.00132 0.00131 1.89626 A21 2.03772 -0.00070 0.00000 -0.00292 -0.00292 2.03481 A22 1.86350 -0.00030 0.00000 -0.00169 -0.00168 1.86182 A23 1.71499 0.00178 0.00000 0.01103 0.01104 1.72603 A24 1.95473 -0.00044 0.00000 -0.00386 -0.00386 1.95087 A25 1.93088 0.00007 0.00000 0.00055 0.00055 1.93143 A26 1.91281 -0.00014 0.00000 -0.00131 -0.00131 1.91150 A27 1.97587 0.00012 0.00000 0.00106 0.00106 1.97693 A28 1.89960 -0.00002 0.00000 -0.00074 -0.00074 1.89886 A29 1.87800 -0.00003 0.00000 0.00058 0.00058 1.87858 A30 1.86411 -0.00000 0.00000 -0.00019 -0.00019 1.86392 A31 2.09988 0.00006 0.00000 0.00126 0.00115 2.10104 A32 2.09571 -0.00001 0.00000 0.00085 0.00074 2.09645 A33 2.08154 -0.00003 0.00000 0.00072 0.00061 2.08215 D1 0.00170 -0.00000 0.00000 0.00004 0.00004 0.00174 D2 -3.13810 -0.00001 0.00000 -0.00050 -0.00050 -3.13860 D3 3.13868 0.00001 0.00000 0.00058 0.00058 3.13926 D4 -0.00112 0.00000 0.00000 0.00004 0.00004 -0.00109 D5 -0.00453 0.00003 0.00000 0.00169 0.00169 -0.00284 D6 3.13465 0.00001 0.00000 0.00053 0.00053 3.13518 D7 -3.14152 0.00002 0.00000 0.00115 0.00115 -3.14037 D8 -0.00235 -0.00000 0.00000 -0.00001 -0.00001 -0.00236 D9 0.00278 -0.00003 0.00000 -0.00130 -0.00130 0.00148 D10 -3.14071 -0.00001 0.00000 -0.00071 -0.00071 -3.14142 D11 -3.14060 -0.00002 0.00000 -0.00076 -0.00076 -3.14136 D12 -0.00091 -0.00000 0.00000 -0.00016 -0.00016 -0.00107 D13 -0.00458 0.00002 0.00000 0.00087 0.00087 -0.00371 D14 3.13263 0.00000 0.00000 -0.00004 -0.00004 3.13259 D15 3.13891 0.00001 0.00000 0.00028 0.00028 3.13919 D16 -0.00707 -0.00001 0.00000 -0.00063 -0.00063 -0.00770 D17 0.00179 0.00001 0.00000 0.00081 0.00081 0.00260 D18 3.12725 -0.00003 0.00000 -0.00174 -0.00174 3.12551 D19 -3.13538 0.00003 0.00000 0.00173 0.00173 -3.13365 D20 -0.00993 -0.00001 0.00000 -0.00082 -0.00082 -0.01075 D21 0.00274 -0.00004 0.00000 -0.00209 -0.00209 0.00065 D22 -3.13644 -0.00001 0.00000 -0.00093 -0.00093 -3.13737 D23 -3.12308 0.00000 0.00000 0.00040 0.00040 -3.12268 D24 0.02093 0.00002 0.00000 0.00156 0.00156 0.02249 D25 0.80943 0.00067 0.00000 0.02120 0.02120 0.83063 D26 2.88240 0.00013 0.00000 0.01780 0.01780 2.90019 D27 -1.17153 -0.00046 0.00000 0.01126 0.01126 -1.16027 D28 -2.34863 0.00064 0.00000 0.01861 0.01861 -2.33002 D29 -0.27567 0.00010 0.00000 0.01521 0.01521 -0.26046 D30 1.95359 -0.00050 0.00000 0.00867 0.00867 1.96226 D31 2.70935 0.00029 0.00000 0.10369 0.10369 2.81304 D32 0.61462 0.00037 0.00000 0.10511 0.10511 0.71973 D33 -1.46435 0.00039 0.00000 0.10557 0.10558 -1.35877 D34 0.61852 0.00026 0.00000 0.10529 0.10529 0.72382 D35 -1.47621 0.00034 0.00000 0.10671 0.10671 -1.36950 D36 2.72801 0.00036 0.00000 0.10717 0.10717 2.83518 D37 -1.40684 0.00011 0.00000 0.10553 0.10553 -1.30131 D38 2.78162 0.00019 0.00000 0.10695 0.10695 2.88856 D39 0.70265 0.00021 0.00000 0.10742 0.10741 0.81006 D40 0.51417 -0.00015 0.00000 -0.00967 -0.00967 0.50450 D41 -2.74623 0.00002 0.00000 0.01816 0.01816 -2.72807 D42 -1.61604 0.00017 0.00000 -0.01154 -0.01155 -1.62759 D43 1.40674 0.00033 0.00000 0.01628 0.01628 1.42302 D44 2.71398 -0.00023 0.00000 -0.01386 -0.01386 2.70012 D45 -0.54643 -0.00007 0.00000 0.01397 0.01398 -0.53245 Item Value Threshold Converged? Maximum Force 0.001779 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.211291 0.001800 NO RMS Displacement 0.038848 0.001200 NO Predicted change in Energy=-1.794043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004589 -0.007867 0.003488 2 6 0 0.005642 0.005738 1.393541 3 6 0 1.220064 0.017689 2.073082 4 6 0 2.418799 0.017809 1.369178 5 6 0 2.434428 0.001570 -0.029228 6 6 0 1.207093 -0.011566 -0.696729 7 1 0 1.193152 -0.028280 -1.781655 8 6 0 3.722780 0.021893 -0.819415 9 6 0 4.791926 -1.010844 -0.308691 10 1 0 5.542400 -1.198915 -1.076397 11 1 0 4.299369 -1.953014 -0.059902 12 1 0 3.501089 -0.243086 -1.855933 13 1 0 3.353158 0.035760 1.918820 14 1 0 1.234712 0.028196 3.156936 15 1 0 -0.928505 0.005863 1.942325 16 1 0 -0.933323 -0.019463 -0.539742 17 1 0 5.316524 -0.679873 0.594199 18 5 0 4.578734 1.321534 -0.725064 19 1 0 4.541701 1.997912 0.255815 20 1 0 5.346061 1.597585 -1.596022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390120 0.000000 3 C 2.400261 1.391668 0.000000 4 C 2.773837 2.413310 1.390124 0.000000 5 C 2.430077 2.814835 2.427890 1.398588 0.000000 6 C 1.391522 2.411020 2.769996 2.395217 1.397169 7 H 2.144723 3.390164 3.855105 3.381136 2.147709 8 C 3.808281 4.326033 3.824938 2.547612 1.511509 9 C 4.901226 5.180690 4.414626 3.083035 2.580868 10 H 5.766463 6.181220 5.484700 4.149475 3.492451 11 H 4.715161 4.938147 4.232659 3.076192 2.701730 12 H 3.967151 4.779033 4.550631 3.411856 2.129430 13 H 3.857889 3.388611 2.138741 1.084185 2.154095 14 H 3.385075 2.149576 1.084004 2.144353 3.404654 15 H 2.151730 1.083417 2.152577 3.396039 3.898251 16 H 1.083934 2.149389 3.386046 3.857730 3.406290 17 H 5.386760 5.414285 4.410745 3.079637 3.026467 18 B 4.818806 5.208933 4.561830 3.278852 2.612382 19 H 4.967112 5.083209 4.272823 3.109196 2.916716 20 H 5.802346 6.323887 5.743017 4.456115 3.671472 6 7 8 9 10 6 C 0.000000 7 H 1.085144 0.000000 8 C 2.518899 2.706924 0.000000 9 C 3.741679 4.010764 1.571769 0.000000 10 H 4.510968 4.558918 2.206225 1.089933 0.000000 11 H 3.706337 4.039506 2.193074 1.091876 1.773994 12 H 2.580654 2.319101 1.092580 2.156310 2.385003 13 H 3.383627 4.285235 2.763104 2.850831 3.910055 14 H 3.853969 4.939089 4.690618 5.073850 6.163042 15 H 3.394951 4.286096 5.409429 6.230899 7.241325 16 H 2.146180 2.462585 4.664679 5.815041 6.604097 17 H 4.358962 4.803275 2.242945 1.095425 1.763893 18 B 3.625730 3.794805 1.559046 2.378824 2.721168 19 H 4.008111 4.412427 2.394034 3.071464 3.604982 20 H 4.530910 4.463692 2.391853 2.961112 2.851136 11 12 13 14 15 11 H 0.000000 12 H 2.605155 0.000000 13 H 2.960722 3.787928 0.000000 14 H 4.864706 5.508078 2.453733 0.000000 15 H 5.931001 5.840380 4.281832 2.480985 0.000000 16 H 5.599100 4.631024 4.941811 4.285799 2.482200 17 H 1.755945 3.080542 2.474178 4.871362 6.425579 18 B 3.353081 2.210932 3.185180 5.284424 6.259044 19 H 3.970922 3.250296 2.833418 4.820007 6.061001 20 H 4.007740 2.619073 4.331866 6.477405 7.377238 16 17 18 19 20 16 H 0.000000 17 H 6.386122 0.000000 18 B 5.675861 2.508071 0.000000 19 H 5.888854 2.808093 1.192049 0.000000 20 H 6.569721 3.159867 1.193131 2.058289 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101762 -1.055005 -0.102668 2 6 0 2.599811 0.236257 0.027806 3 6 0 1.710304 1.301372 0.132912 4 6 0 0.338776 1.075973 0.109430 5 6 0 -0.177835 -0.216849 -0.023875 6 6 0 0.728049 -1.275288 -0.129532 7 1 0 0.351585 -2.287258 -0.237827 8 6 0 -1.664034 -0.492186 -0.031829 9 6 0 -2.475959 0.457158 -0.985759 10 1 0 -3.451552 0.028840 -1.215357 11 1 0 -1.924575 0.596166 -1.917878 12 1 0 -1.828601 -1.511363 -0.389498 13 1 0 -0.335993 1.919601 0.201273 14 1 0 2.085739 2.313153 0.234956 15 1 0 3.668700 0.412115 0.046344 16 1 0 2.782134 -1.894510 -0.187748 17 1 0 -2.642241 1.454622 -0.564605 18 5 0 -2.432277 -0.214076 1.295982 19 1 0 -2.047237 0.624135 2.051050 20 1 0 -3.461825 -0.773714 1.520475 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5739747 1.0967275 0.9798383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3867635341 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999982 0.005996 -0.000472 0.000715 Ang= 0.69 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) = -336.401113503 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101388 -0.000010507 0.000090929 2 6 -0.000049448 0.000008271 -0.000102155 3 6 0.000099407 -0.000039175 -0.000024713 4 6 -0.000027549 0.000122497 0.000126320 5 6 0.000134055 0.000140128 0.000328860 6 6 0.000052370 -0.000211374 0.000024574 7 1 0.000009598 0.000022391 0.000013606 8 6 0.002383623 -0.000337567 0.001369574 9 6 -0.000855821 -0.000536084 0.000499526 10 1 0.000308627 -0.000198709 -0.000164763 11 1 -0.000093698 -0.000328564 -0.000639009 12 1 0.000160043 -0.000190307 -0.000200601 13 1 -0.000093225 0.000016835 -0.000026606 14 1 -0.000011947 0.000004783 -0.000006382 15 1 -0.000011928 0.000002381 -0.000005939 16 1 -0.000018267 0.000014944 0.000017921 17 1 -0.000835414 0.000152556 -0.000429790 18 5 -0.001905875 0.001835262 -0.001261555 19 1 0.000530544 -0.000239599 0.000183524 20 1 0.000326292 -0.000228163 0.000206679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383623 RMS 0.000578538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002266820 RMS 0.000388869 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.77D-04 DEPred=-1.79D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6736D-01 Trust test= 1.54D+00 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00031 0.00521 0.00585 0.01282 0.01534 Eigenvalues --- 0.02125 0.02157 0.02165 0.02195 0.02205 Eigenvalues --- 0.02209 0.02210 0.02213 0.04734 0.05073 Eigenvalues --- 0.05233 0.05572 0.06577 0.15303 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16668 0.17716 Eigenvalues --- 0.22000 0.22029 0.23660 0.24996 0.25176 Eigenvalues --- 0.25255 0.26548 0.27056 0.31767 0.34426 Eigenvalues --- 0.34572 0.34655 0.35355 0.35384 0.35515 Eigenvalues --- 0.35520 0.35577 0.35607 0.42375 0.42577 Eigenvalues --- 0.46227 0.46645 0.47222 0.47254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.00971751D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.09428268 RMS(Int)= 0.06515798 Iteration 2 RMS(Cart)= 0.06728839 RMS(Int)= 0.00736843 Iteration 3 RMS(Cart)= 0.00782542 RMS(Int)= 0.00031049 Iteration 4 RMS(Cart)= 0.00007907 RMS(Int)= 0.00030194 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62695 -0.00012 0.00012 -0.00035 -0.00023 2.62671 R2 2.62960 0.00010 -0.00094 -0.00022 -0.00117 2.62843 R3 2.04834 0.00001 -0.00006 -0.00001 -0.00006 2.04827 R4 2.62987 0.00005 -0.00000 0.00018 0.00017 2.63005 R5 2.04736 0.00001 -0.00005 0.00001 -0.00004 2.04732 R6 2.62695 -0.00003 -0.00042 -0.00037 -0.00079 2.62617 R7 2.04847 -0.00001 0.00002 -0.00002 0.00000 2.04847 R8 2.64295 0.00008 0.00037 0.00053 0.00090 2.64385 R9 2.04881 -0.00009 0.00004 -0.00042 -0.00038 2.04843 R10 2.64027 0.00003 -0.00192 -0.00104 -0.00296 2.63730 R11 2.85634 0.00024 -0.00394 -0.00108 -0.00502 2.85132 R12 2.05062 -0.00001 -0.00001 -0.00007 -0.00008 2.05054 R13 2.97021 -0.00065 0.00154 -0.00331 -0.00177 2.96844 R14 2.06468 0.00020 -0.00011 0.00094 0.00083 2.06551 R15 2.94617 0.00051 0.00201 0.00447 0.00648 2.95265 R16 2.05968 0.00036 -0.00020 0.00166 0.00145 2.06113 R17 2.06335 0.00018 0.00021 0.00102 0.00123 2.06457 R18 2.07005 -0.00071 -0.00038 -0.00377 -0.00415 2.06591 R19 2.25265 -0.00000 -0.00001 -0.00002 -0.00003 2.25261 R20 2.25469 0.00001 0.00010 0.00010 0.00020 2.25490 A1 2.09734 -0.00003 0.00017 -0.00013 0.00003 2.09737 A2 2.09659 -0.00001 0.00013 -0.00008 0.00005 2.09664 A3 2.08924 0.00004 -0.00029 0.00021 -0.00008 2.08917 A4 2.08175 -0.00001 0.00074 0.00033 0.00107 2.08283 A5 2.10117 -0.00001 -0.00043 -0.00032 -0.00075 2.10042 A6 2.10026 0.00001 -0.00031 -0.00001 -0.00032 2.09994 A7 2.10046 0.00005 -0.00082 -0.00019 -0.00101 2.09946 A8 2.09451 -0.00003 0.00038 -0.00005 0.00033 2.09484 A9 2.08821 -0.00001 0.00044 0.00023 0.00067 2.08889 A10 2.11289 0.00001 -0.00088 -0.00047 -0.00135 2.11154 A11 2.07882 -0.00003 0.00025 -0.00014 0.00011 2.07893 A12 2.09146 0.00002 0.00062 0.00061 0.00122 2.09269 A13 2.05780 -0.00010 0.00194 0.00057 0.00250 2.06030 A14 2.13185 0.00016 -0.00049 0.00082 0.00032 2.13217 A15 2.09338 -0.00007 -0.00152 -0.00139 -0.00291 2.09047 A16 2.11611 0.00007 -0.00114 -0.00011 -0.00125 2.11486 A17 2.08523 -0.00003 0.00089 0.00036 0.00125 2.08648 A18 2.08184 -0.00005 0.00024 -0.00024 -0.00001 2.08183 A19 1.98350 -0.00115 -0.00699 -0.00999 -0.01716 1.96634 A20 1.89626 0.00071 0.00262 0.00067 0.00285 1.89911 A21 2.03481 -0.00073 -0.00584 -0.00555 -0.01153 2.02327 A22 1.86182 -0.00054 -0.00337 -0.01128 -0.01449 1.84732 A23 1.72603 0.00227 0.02208 0.03974 0.06201 1.78803 A24 1.95087 -0.00054 -0.00773 -0.01257 -0.02030 1.93056 A25 1.93143 0.00039 0.00110 0.00466 0.00576 1.93719 A26 1.91150 -0.00012 -0.00262 -0.00355 -0.00618 1.90532 A27 1.97693 -0.00079 0.00211 -0.00621 -0.00411 1.97282 A28 1.89886 -0.00025 -0.00148 -0.00526 -0.00674 1.89212 A29 1.87858 0.00029 0.00116 0.00511 0.00626 1.88485 A30 1.86392 0.00049 -0.00039 0.00526 0.00485 1.86877 A31 2.10104 0.00016 0.00231 -0.00173 -0.00109 2.09995 A32 2.09645 -0.00011 0.00148 -0.00517 -0.00535 2.09110 A33 2.08215 -0.00011 0.00122 -0.00529 -0.00576 2.07639 D1 0.00174 0.00000 0.00008 0.00005 0.00013 0.00188 D2 -3.13860 0.00000 -0.00101 -0.00056 -0.00157 -3.14017 D3 3.13926 0.00001 0.00116 0.00097 0.00212 3.14138 D4 -0.00109 0.00000 0.00007 0.00035 0.00042 -0.00067 D5 -0.00284 -0.00001 0.00338 0.00099 0.00436 0.00153 D6 3.13518 0.00000 0.00106 0.00086 0.00191 3.13709 D7 -3.14037 -0.00002 0.00230 0.00008 0.00238 -3.13799 D8 -0.00236 -0.00000 -0.00002 -0.00005 -0.00007 -0.00243 D9 0.00148 0.00001 -0.00260 -0.00078 -0.00338 -0.00190 D10 -3.14142 -0.00000 -0.00141 -0.00091 -0.00233 3.13944 D11 -3.14136 0.00001 -0.00152 -0.00016 -0.00167 3.14015 D12 -0.00107 -0.00000 -0.00033 -0.00029 -0.00062 -0.00170 D13 -0.00371 -0.00001 0.00175 0.00048 0.00223 -0.00148 D14 3.13259 -0.00001 -0.00007 -0.00068 -0.00075 3.13184 D15 3.13919 0.00000 0.00056 0.00062 0.00118 3.14037 D16 -0.00770 0.00000 -0.00126 -0.00054 -0.00180 -0.00950 D17 0.00260 -0.00000 0.00162 0.00053 0.00216 0.00476 D18 3.12551 0.00002 -0.00348 0.00031 -0.00318 3.12233 D19 -3.13365 0.00000 0.00345 0.00170 0.00516 -3.12849 D20 -0.01075 0.00002 -0.00165 0.00148 -0.00018 -0.01093 D21 0.00065 0.00001 -0.00418 -0.00126 -0.00544 -0.00479 D22 -3.13737 -0.00000 -0.00186 -0.00114 -0.00300 -3.14037 D23 -3.12268 -0.00002 0.00080 -0.00107 -0.00027 -3.12295 D24 0.02249 -0.00003 0.00312 -0.00094 0.00217 0.02466 D25 0.83063 0.00094 0.04240 0.06377 0.10608 0.93671 D26 2.90019 0.00003 0.03560 0.04383 0.07945 2.97964 D27 -1.16027 -0.00068 0.02252 0.02260 0.04517 -1.11510 D28 -2.33002 0.00097 0.03722 0.06356 0.10071 -2.22931 D29 -0.26046 0.00005 0.03042 0.04362 0.07408 -0.18638 D30 1.96226 -0.00066 0.01735 0.02240 0.03980 2.00207 D31 2.81304 0.00006 0.20739 0.18541 0.39284 -3.07730 D32 0.71973 0.00019 0.21022 0.19128 0.40154 1.12127 D33 -1.35877 0.00017 0.21115 0.19108 0.40227 -0.95650 D34 0.72382 0.00023 0.21058 0.19813 0.40865 1.13247 D35 -1.36950 0.00036 0.21341 0.20400 0.41736 -0.95214 D36 2.83518 0.00033 0.21435 0.20380 0.41809 -3.02991 D37 -1.30131 0.00007 0.21106 0.19919 0.41027 -0.89104 D38 2.88856 0.00020 0.21389 0.20506 0.41897 -2.97565 D39 0.81006 0.00017 0.21483 0.20486 0.41970 1.22976 D40 0.50450 0.00036 -0.01935 0.10342 0.08395 0.58845 D41 -2.72807 -0.00032 0.03632 -0.05309 -0.01670 -2.74477 D42 -1.62759 0.00056 -0.02310 0.09102 0.06764 -1.55996 D43 1.42302 -0.00011 0.03257 -0.06549 -0.03302 1.39001 D44 2.70012 0.00024 -0.02771 0.08823 0.06064 2.76076 D45 -0.53245 -0.00044 0.02796 -0.06828 -0.04002 -0.57246 Item Value Threshold Converged? Maximum Force 0.002267 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.868036 0.001800 NO RMS Displacement 0.153348 0.001200 NO Predicted change in Energy=-9.085330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019155 -0.059455 0.021530 2 6 0 0.023732 0.018481 1.409333 3 6 0 1.238568 0.096807 2.083896 4 6 0 2.434633 0.094756 1.376285 5 6 0 2.445037 0.012712 -0.020331 6 6 0 1.218735 -0.061166 -0.682471 7 1 0 1.203486 -0.126614 -1.765488 8 6 0 3.726502 0.032927 -0.816617 9 6 0 4.752803 -1.056379 -0.339507 10 1 0 5.691805 -0.975621 -0.888492 11 1 0 4.332268 -2.048577 -0.519247 12 1 0 3.498166 -0.208002 -1.858014 13 1 0 3.369463 0.165731 1.920415 14 1 0 1.255087 0.160030 3.165929 15 1 0 -0.908925 0.018699 1.960598 16 1 0 -0.919571 -0.121133 -0.516827 17 1 0 4.979198 -0.992325 0.728106 18 5 0 4.565465 1.348038 -0.727476 19 1 0 4.586285 1.981234 0.282261 20 1 0 5.338501 1.618502 -1.595280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389997 0.000000 3 C 2.400987 1.391760 0.000000 4 C 2.773747 2.412333 1.389708 0.000000 5 C 2.427316 2.811883 2.427017 1.399063 0.000000 6 C 1.390904 2.410399 2.770945 2.396080 1.395601 7 H 2.144897 3.390038 3.856022 3.381636 2.146260 8 C 3.802032 4.320367 3.821894 2.545893 1.508852 9 C 4.850941 5.155373 4.421828 3.105313 2.563321 10 H 5.817771 6.196393 5.460450 4.109026 3.503143 11 H 4.780376 5.153216 4.577118 3.433358 2.838921 12 H 3.957053 4.774782 4.553828 3.418108 2.129525 13 H 3.857594 3.387743 2.138268 1.083984 2.155104 14 H 3.385697 2.149860 1.084004 2.144391 3.404399 15 H 2.151145 1.083394 2.152447 3.395082 3.895276 16 H 1.083900 2.149280 3.386565 3.857611 3.403675 17 H 5.096226 5.103179 4.125129 2.841953 2.827054 18 B 4.817777 5.192399 4.531846 3.246070 2.603721 19 H 5.009098 5.093091 4.243131 3.063543 2.924309 20 H 5.807328 6.311460 5.715010 4.425432 3.664855 6 7 8 9 10 6 C 0.000000 7 H 1.085099 0.000000 8 C 2.513114 2.700263 0.000000 9 C 3.687507 3.936436 1.570832 0.000000 10 H 4.570232 4.651337 2.210147 1.090702 0.000000 11 H 3.697368 3.877671 2.188159 1.092526 1.770852 12 H 2.568904 2.297986 1.093020 2.144697 2.518187 13 H 3.384099 4.285184 2.763414 2.917949 3.819151 14 H 3.854923 4.940010 4.688786 5.099190 6.116576 15 H 3.393985 4.285687 5.403731 6.204952 7.257797 16 H 2.145550 2.463038 4.658283 5.751691 6.676718 17 H 4.122847 4.606893 2.237534 1.093231 1.766770 18 B 3.631595 3.815097 1.562473 2.442711 2.587269 19 H 4.054935 4.481029 2.396385 3.105063 3.366872 20 H 4.541693 4.491408 2.391423 3.012473 2.711797 11 12 13 14 15 11 H 0.000000 12 H 2.423993 0.000000 13 H 3.432507 3.799049 0.000000 14 H 5.284649 5.514241 2.453960 0.000000 15 H 6.155759 5.835721 4.281102 2.481077 0.000000 16 H 5.594359 4.617653 4.941482 4.286127 2.481391 17 H 1.757861 3.081662 2.313859 4.597815 6.100098 18 B 3.410973 2.199661 3.136813 5.246767 6.241941 19 H 4.116590 3.249236 2.731347 4.767516 6.071712 20 H 3.951938 2.606143 4.283429 6.439761 7.364371 16 17 18 19 20 16 H 0.000000 17 H 6.091330 0.000000 18 B 5.682292 2.786969 0.000000 19 H 5.947514 3.032361 1.192031 0.000000 20 H 6.584288 3.513351 1.193239 2.054887 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.084403 -1.066362 -0.070444 2 6 0 2.593245 0.224832 0.006950 3 6 0 1.713890 1.300752 0.085214 4 6 0 0.340960 1.085461 0.083637 5 6 0 -0.185062 -0.208384 0.002139 6 6 0 0.709541 -1.277000 -0.071683 7 1 0 0.323298 -2.288943 -0.136710 8 6 0 -1.670118 -0.474489 0.022876 9 6 0 -2.447642 0.347914 -1.066447 10 1 0 -3.523053 0.184998 -0.985319 11 1 0 -2.123647 0.025137 -2.058644 12 1 0 -1.843036 -1.526593 -0.217684 13 1 0 -0.326452 1.936669 0.154553 14 1 0 2.098588 2.312250 0.148017 15 1 0 3.663627 0.392236 0.006800 16 1 0 2.757571 -1.913643 -0.132067 17 1 0 -2.263281 1.423605 -1.002772 18 5 0 -2.416293 -0.081101 1.338091 19 1 0 -2.062149 0.864984 1.970896 20 1 0 -3.455308 -0.601548 1.609021 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5258721 1.0992257 0.9907094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5386876374 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999286 0.037614 -0.000496 0.003387 Ang= 4.33 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401067248 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000961935 0.000100486 0.000385886 2 6 -0.000448379 0.000027414 -0.000207817 3 6 0.000243041 -0.000273281 -0.000140697 4 6 -0.000574937 0.000255444 -0.000188779 5 6 -0.001402245 0.000097184 0.000120246 6 6 -0.000775186 -0.000669533 0.000244797 7 1 -0.000053230 0.000058779 0.000043370 8 6 0.003156530 -0.000367733 0.001698703 9 6 -0.001599182 0.000411434 0.000418629 10 1 0.001277672 -0.001428952 -0.000686383 11 1 0.000289312 0.000215375 -0.000675489 12 1 -0.000397260 0.000117157 -0.000654421 13 1 -0.000067980 0.000138366 -0.000084986 14 1 -0.000016864 0.000014674 -0.000024522 15 1 -0.000038323 0.000019383 0.000026463 16 1 -0.000116159 0.000025297 0.000081894 17 1 -0.000672827 0.002202597 -0.001766087 18 5 0.005794207 -0.004792280 0.003840755 19 1 -0.001460646 0.002029600 -0.000951984 20 1 -0.002175609 0.001818588 -0.001479580 ------------------------------------------------------------------- Cartesian Forces: Max 0.005794207 RMS 0.001434093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003714978 RMS 0.000906781 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= 4.63D-05 DEPred=-9.09D-04 R=-5.09D-02 Trust test=-5.09D-02 RLast= 1.25D+00 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00084 0.00534 0.00594 0.01500 0.02125 Eigenvalues --- 0.02154 0.02164 0.02191 0.02205 0.02209 Eigenvalues --- 0.02209 0.02213 0.02377 0.04550 0.05229 Eigenvalues --- 0.05270 0.05609 0.06309 0.15463 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16101 0.16794 0.17502 Eigenvalues --- 0.22000 0.22028 0.23690 0.25013 0.25176 Eigenvalues --- 0.25257 0.26534 0.26981 0.32074 0.34421 Eigenvalues --- 0.34588 0.34642 0.35371 0.35392 0.35515 Eigenvalues --- 0.35520 0.35572 0.35599 0.42378 0.42642 Eigenvalues --- 0.46252 0.46659 0.47220 0.47310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.21655188D-03. EnCoef did 54 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.50645 0.30041 0.19314 Iteration 1 RMS(Cart)= 0.06079246 RMS(Int)= 0.00483721 Iteration 2 RMS(Cart)= 0.00500904 RMS(Int)= 0.00030957 Iteration 3 RMS(Cart)= 0.00002530 RMS(Int)= 0.00030888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62671 -0.00046 0.00010 -0.00062 -0.00052 2.62619 R2 2.62843 0.00100 0.00067 0.00090 0.00157 2.63000 R3 2.04827 0.00006 0.00004 0.00007 0.00011 2.04838 R4 2.63005 0.00023 -0.00009 0.00027 0.00018 2.63023 R5 2.04732 0.00005 0.00003 0.00006 0.00009 2.04741 R6 2.62617 0.00022 0.00043 -0.00001 0.00042 2.62658 R7 2.04847 -0.00002 -0.00000 -0.00004 -0.00004 2.04843 R8 2.64385 -0.00015 -0.00048 0.00015 -0.00033 2.64352 R9 2.04843 -0.00009 0.00018 -0.00040 -0.00022 2.04821 R10 2.63730 0.00162 0.00165 0.00110 0.00275 2.64006 R11 2.85132 0.00371 0.00286 0.00463 0.00749 2.85880 R12 2.05054 -0.00005 0.00004 -0.00010 -0.00005 2.05049 R13 2.96844 -0.00226 0.00073 -0.00587 -0.00514 2.96330 R14 2.06551 0.00068 -0.00040 0.00140 0.00100 2.06651 R15 2.95265 0.00045 -0.00339 0.00317 -0.00022 2.95243 R16 2.06113 0.00134 -0.00070 0.00260 0.00190 2.06303 R17 2.06457 -0.00020 -0.00063 0.00045 -0.00017 2.06440 R18 2.06591 -0.00174 0.00208 -0.00436 -0.00228 2.06363 R19 2.25261 0.00025 0.00002 0.00034 0.00036 2.25297 R20 2.25490 0.00008 -0.00011 0.00016 0.00005 2.25494 A1 2.09737 -0.00022 -0.00003 -0.00045 -0.00048 2.09689 A2 2.09664 -0.00002 -0.00004 -0.00023 -0.00027 2.09637 A3 2.08917 0.00024 0.00007 0.00068 0.00075 2.08992 A4 2.08283 -0.00025 -0.00060 -0.00048 -0.00108 2.08174 A5 2.10042 0.00013 0.00041 0.00016 0.00057 2.10099 A6 2.09994 0.00012 0.00019 0.00032 0.00051 2.10045 A7 2.09946 0.00052 0.00058 0.00076 0.00133 2.10079 A8 2.09484 -0.00028 -0.00020 -0.00051 -0.00071 2.09413 A9 2.08889 -0.00024 -0.00038 -0.00025 -0.00063 2.08826 A10 2.11154 0.00050 0.00075 0.00061 0.00136 2.11290 A11 2.07893 -0.00022 -0.00008 -0.00044 -0.00052 2.07841 A12 2.09269 -0.00029 -0.00066 -0.00017 -0.00084 2.09185 A13 2.06030 -0.00121 -0.00142 -0.00183 -0.00325 2.05705 A14 2.13217 0.00018 -0.00011 0.00097 0.00086 2.13303 A15 2.09047 0.00103 0.00158 0.00092 0.00250 2.09297 A16 2.11486 0.00065 0.00073 0.00140 0.00213 2.11699 A17 2.08648 -0.00038 -0.00070 -0.00070 -0.00140 2.08508 A18 2.08183 -0.00027 -0.00002 -0.00070 -0.00072 2.08111 A19 1.96634 0.00098 0.00915 -0.00239 0.00687 1.97321 A20 1.89911 -0.00091 -0.00166 -0.00420 -0.00564 1.89347 A21 2.02327 0.00057 0.00626 -0.00025 0.00610 2.02937 A22 1.84732 0.00006 0.00748 -0.00749 -0.00008 1.84725 A23 1.78803 -0.00092 -0.03274 0.02140 -0.01144 1.77660 A24 1.93056 0.00023 0.01077 -0.00689 0.00387 1.93443 A25 1.93719 0.00215 -0.00295 0.00752 0.00457 1.94176 A26 1.90532 0.00010 0.00330 -0.00124 0.00207 1.90739 A27 1.97282 -0.00309 0.00182 -0.01191 -0.01008 1.96274 A28 1.89212 -0.00109 0.00347 -0.00561 -0.00215 1.88997 A29 1.88485 0.00032 -0.00320 0.00345 0.00026 1.88510 A30 1.86877 0.00164 -0.00236 0.00790 0.00556 1.87433 A31 2.09995 0.00131 0.00031 0.00842 0.00699 2.10694 A32 2.09110 -0.00001 0.00250 0.00330 0.00405 2.09515 A33 2.07639 -0.00065 0.00272 0.00195 0.00292 2.07932 D1 0.00188 0.00002 -0.00007 0.00036 0.00029 0.00216 D2 -3.14017 0.00002 0.00087 0.00022 0.00109 -3.13908 D3 3.14138 -0.00000 -0.00116 0.00026 -0.00090 3.14049 D4 -0.00067 -0.00000 -0.00021 0.00013 -0.00009 -0.00075 D5 0.00153 -0.00009 -0.00248 -0.00170 -0.00418 -0.00265 D6 3.13709 -0.00001 -0.00105 0.00008 -0.00096 3.13613 D7 -3.13799 -0.00006 -0.00140 -0.00160 -0.00300 -3.14099 D8 -0.00243 0.00002 0.00004 0.00018 0.00022 -0.00221 D9 -0.00190 0.00006 0.00192 0.00119 0.00310 0.00120 D10 3.13944 -0.00002 0.00128 -0.00054 0.00074 3.14018 D11 3.14015 0.00007 0.00097 0.00132 0.00229 -3.14074 D12 -0.00170 -0.00002 0.00034 -0.00041 -0.00007 -0.00177 D13 -0.00148 -0.00009 -0.00127 -0.00144 -0.00271 -0.00419 D14 3.13184 -0.00010 0.00038 -0.00194 -0.00156 3.13028 D15 3.14037 -0.00000 -0.00064 0.00028 -0.00035 3.14001 D16 -0.00950 -0.00001 0.00101 -0.00022 0.00079 -0.00871 D17 0.00476 0.00002 -0.00122 0.00012 -0.00110 0.00366 D18 3.12233 0.00011 0.00191 0.00299 0.00489 3.12722 D19 -3.12849 0.00003 -0.00288 0.00062 -0.00226 -3.13075 D20 -0.01093 0.00012 0.00025 0.00349 0.00374 -0.00719 D21 -0.00479 0.00007 0.00309 0.00144 0.00453 -0.00026 D22 -3.14037 -0.00001 0.00166 -0.00033 0.00132 -3.13904 D23 -3.12295 -0.00001 0.00006 -0.00135 -0.00129 -3.12424 D24 0.02466 -0.00009 -0.00137 -0.00313 -0.00450 0.02016 D25 0.93671 0.00019 -0.05645 0.04585 -0.01055 0.92616 D26 2.97964 0.00027 -0.04265 0.03246 -0.01020 2.96944 D27 -1.11510 0.00024 -0.02447 0.01945 -0.00507 -1.12016 D28 -2.22931 0.00025 -0.05330 0.04872 -0.00452 -2.23383 D29 -0.18638 0.00033 -0.03950 0.03534 -0.00416 -0.19055 D30 2.00207 0.00030 -0.02132 0.02233 0.00097 2.00303 D31 -3.07730 -0.00061 -0.21391 0.03823 -0.17569 3.03019 D32 1.12127 -0.00064 -0.21848 0.04132 -0.17719 0.94409 D33 -0.95650 -0.00081 -0.21893 0.03977 -0.17918 -1.13568 D34 1.13247 -0.00008 -0.22203 0.04940 -0.17258 0.95989 D35 -0.95214 -0.00012 -0.22660 0.05249 -0.17408 -1.12622 D36 -3.02991 -0.00028 -0.22705 0.05094 -0.17607 3.07720 D37 -0.89104 0.00003 -0.22287 0.05086 -0.17203 -1.06307 D38 -2.97565 -0.00000 -0.22744 0.05395 -0.17352 3.13401 D39 1.22976 -0.00017 -0.22789 0.05240 -0.17552 1.05425 D40 0.58845 -0.00117 -0.03957 -0.01160 -0.05120 0.53725 D41 -2.74477 0.00261 0.00474 0.07096 0.07573 -2.66904 D42 -1.55996 -0.00207 -0.03115 -0.02395 -0.05503 -1.61499 D43 1.39001 0.00172 0.01315 0.05861 0.07189 1.46190 D44 2.76076 -0.00177 -0.02725 -0.02337 -0.05076 2.71000 D45 -0.57246 0.00201 0.01705 0.05919 0.07617 -0.49629 Item Value Threshold Converged? Maximum Force 0.003715 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.314805 0.001800 NO RMS Displacement 0.060718 0.001200 NO Predicted change in Energy=-6.273113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017664 -0.048921 0.012626 2 6 0 0.015699 0.012292 1.400996 3 6 0 1.228389 0.074876 2.081238 4 6 0 2.428248 0.077584 1.379648 5 6 0 2.447454 0.012898 -0.017614 6 6 0 1.221822 -0.049985 -0.685178 7 1 0 1.210677 -0.103248 -1.768883 8 6 0 3.737115 0.032532 -0.808179 9 6 0 4.762894 -1.055942 -0.337041 10 1 0 5.632961 -1.091158 -0.995503 11 1 0 4.281284 -2.036359 -0.352660 12 1 0 3.508287 -0.204462 -1.850927 13 1 0 3.360151 0.137593 1.929853 14 1 0 1.240245 0.124305 3.164026 15 1 0 -0.919426 0.010995 1.948159 16 1 0 -0.918862 -0.099090 -0.530850 17 1 0 5.116985 -0.882412 0.681302 18 5 0 4.589196 1.338334 -0.709186 19 1 0 4.577252 1.999594 0.282773 20 1 0 5.312356 1.649219 -1.605996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389721 0.000000 3 C 2.400070 1.391856 0.000000 4 C 2.774107 2.413527 1.389928 0.000000 5 C 2.430765 2.815296 2.427991 1.398891 0.000000 6 C 1.391735 2.410546 2.769240 2.394837 1.397058 7 H 2.144762 3.389610 3.854280 3.380596 2.147103 8 C 3.809813 4.327795 3.826778 2.549853 1.512813 9 C 4.863493 5.166987 4.429396 3.111667 2.570158 10 H 5.799495 6.206001 5.497839 4.156620 3.510365 11 H 4.718241 5.046533 4.438619 3.302028 2.770314 12 H 3.959983 4.777045 4.553887 3.417988 2.129236 13 H 3.857819 3.388326 2.138051 1.083868 2.154343 14 H 3.384676 2.149496 1.083980 2.144187 3.404790 15 H 2.151283 1.083442 2.152881 3.396257 3.898737 16 H 1.083958 2.148916 3.385846 3.858026 3.407057 17 H 5.210078 5.228918 4.242335 2.939147 2.901113 18 B 4.831603 5.208468 4.547287 3.259204 2.611917 19 H 5.005920 5.099761 4.260739 3.084716 2.928008 20 H 5.791146 6.306831 5.723027 4.438714 3.661716 6 7 8 9 10 6 C 0.000000 7 H 1.085071 0.000000 8 C 2.519651 2.706340 0.000000 9 C 3.697613 3.946650 1.568110 0.000000 10 H 4.542961 4.596812 2.211787 1.091710 0.000000 11 H 3.662862 3.895027 2.187219 1.092434 1.770222 12 H 2.571139 2.301301 1.093550 2.142640 2.456058 13 H 3.383197 4.284728 2.765856 2.920791 3.902974 14 H 3.853191 4.938243 4.692674 5.104851 6.170493 15 H 3.394572 4.285649 5.411214 6.216852 7.267301 16 H 2.146802 2.463266 4.666086 5.765022 6.642777 17 H 4.210998 4.676510 2.227043 1.092024 1.766772 18 B 3.642419 3.823023 1.562357 2.429243 2.659672 19 H 4.049273 4.468228 2.401112 3.123288 3.507315 20 H 4.524121 4.463344 2.394070 3.038100 2.825802 11 12 13 14 15 11 H 0.000000 12 H 2.489614 0.000000 13 H 3.283964 3.799111 0.000000 14 H 5.126740 5.513787 2.453031 0.000000 15 H 6.044238 5.838160 4.281488 2.480998 0.000000 16 H 5.552142 4.620969 4.941764 4.285296 2.481452 17 H 1.760417 3.075664 2.384482 4.712378 6.232284 18 B 3.407415 2.202760 3.149105 5.262234 6.258452 19 H 4.096375 3.248572 2.767897 4.791026 6.077952 20 H 4.027089 2.598228 4.312580 6.454499 7.358729 16 17 18 19 20 16 H 0.000000 17 H 6.205994 0.000000 18 B 5.695322 2.672777 0.000000 19 H 5.939169 2.959070 1.192221 0.000000 20 H 6.560534 3.417464 1.193264 2.056840 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088088 -1.066556 -0.075919 2 6 0 2.597852 0.223442 0.009928 3 6 0 1.718091 1.298856 0.092202 4 6 0 0.344729 1.084919 0.089990 5 6 0 -0.184331 -0.206981 0.000621 6 6 0 0.712113 -1.275327 -0.081808 7 1 0 0.326016 -2.286781 -0.154378 8 6 0 -1.673834 -0.471176 0.014316 9 6 0 -2.455401 0.362964 -1.059151 10 1 0 -3.506034 0.069224 -1.100588 11 1 0 -2.012263 0.190704 -2.042698 12 1 0 -1.842236 -1.520695 -0.242592 13 1 0 -0.321290 1.936664 0.165615 14 1 0 2.103193 2.309790 0.160927 15 1 0 3.668332 0.390507 0.012472 16 1 0 2.760865 -1.913916 -0.141616 17 1 0 -2.412464 1.436793 -0.865342 18 5 0 -2.431462 -0.091936 1.326999 19 1 0 -2.057840 0.814256 2.005683 20 1 0 -3.432805 -0.667715 1.626446 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5340140 1.0948619 0.9866026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2427430846 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999976 -0.006878 0.000419 -0.000609 Ang= -0.79 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401633786 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124704 -0.000069471 0.000050695 2 6 -0.000042722 -0.000028648 -0.000045321 3 6 0.000121044 -0.000052456 0.000024138 4 6 -0.000140555 0.000191013 -0.000106673 5 6 -0.000426784 0.000086264 0.000213872 6 6 -0.000033998 -0.000240293 -0.000039359 7 1 -0.000024858 0.000057533 -0.000016592 8 6 0.003197721 -0.001046081 0.000868440 9 6 -0.001562257 -0.000472455 0.000458876 10 1 0.000137437 -0.000127924 -0.000168834 11 1 0.000236068 -0.000060912 -0.000254676 12 1 -0.000244000 0.000578549 -0.000377246 13 1 0.000075347 0.000091080 0.000031974 14 1 0.000018473 -0.000011185 0.000006635 15 1 0.000017039 0.000026807 0.000025068 16 1 0.000034138 0.000017951 -0.000029298 17 1 -0.000035772 0.000266211 -0.000109533 18 5 -0.002516060 0.001511702 -0.001112223 19 1 0.000801568 -0.000363898 0.000278771 20 1 0.000512875 -0.000353786 0.000301285 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197721 RMS 0.000675454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372450 RMS 0.000275821 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.67D-04 DEPred=-6.27D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.2426D-01 1.6485D+00 Trust test= 9.03D-01 RLast= 5.50D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00079 0.00527 0.00567 0.01497 0.02122 Eigenvalues --- 0.02156 0.02165 0.02192 0.02205 0.02209 Eigenvalues --- 0.02210 0.02213 0.02755 0.04630 0.05231 Eigenvalues --- 0.05263 0.05606 0.06359 0.15519 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16044 0.16696 0.18125 Eigenvalues --- 0.22000 0.22030 0.23677 0.24993 0.25176 Eigenvalues --- 0.25256 0.26414 0.26972 0.31757 0.34431 Eigenvalues --- 0.34558 0.34641 0.35176 0.35380 0.35515 Eigenvalues --- 0.35519 0.35540 0.35585 0.42373 0.42586 Eigenvalues --- 0.46237 0.46644 0.47217 0.47268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.35916627D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.61309 -0.07005 -2.00000 1.45695 Iteration 1 RMS(Cart)= 0.03400176 RMS(Int)= 0.00036699 Iteration 2 RMS(Cart)= 0.00049558 RMS(Int)= 0.00003474 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62619 0.00003 -0.00053 0.00061 0.00007 2.62627 R2 2.63000 0.00009 0.00102 -0.00071 0.00030 2.63030 R3 2.04838 -0.00002 0.00008 -0.00014 -0.00006 2.04832 R4 2.63023 0.00007 0.00021 0.00003 0.00024 2.63047 R5 2.04741 -0.00000 0.00007 -0.00008 -0.00001 2.04740 R6 2.62658 -0.00009 0.00013 -0.00051 -0.00038 2.62621 R7 2.04843 0.00001 -0.00004 0.00007 0.00003 2.04845 R8 2.64352 -0.00009 0.00002 -0.00033 -0.00031 2.64321 R9 2.04821 0.00009 -0.00037 0.00083 0.00046 2.04867 R10 2.64006 0.00012 0.00148 -0.00110 0.00038 2.64043 R11 2.85880 0.00051 0.00474 -0.00160 0.00314 2.86194 R12 2.05049 0.00001 -0.00007 0.00012 0.00005 2.05053 R13 2.96330 -0.00055 -0.00523 0.00200 -0.00324 2.96006 R14 2.06651 0.00029 0.00115 0.00020 0.00134 2.06785 R15 2.95243 -0.00002 0.00192 -0.00176 0.00016 2.95258 R16 2.06303 0.00022 0.00210 -0.00090 0.00121 2.06424 R17 2.06440 -0.00005 0.00041 -0.00093 -0.00052 2.06388 R18 2.06363 -0.00007 -0.00338 0.00277 -0.00060 2.06302 R19 2.25297 0.00002 0.00021 0.00016 0.00037 2.25334 R20 2.25494 -0.00001 0.00007 -0.00001 0.00006 2.25500 A1 2.09689 -0.00003 -0.00040 0.00025 -0.00015 2.09674 A2 2.09637 0.00006 -0.00023 0.00069 0.00046 2.09683 A3 2.08992 -0.00003 0.00063 -0.00094 -0.00031 2.08961 A4 2.08174 0.00000 -0.00062 0.00070 0.00007 2.08182 A5 2.10099 0.00003 0.00026 0.00002 0.00028 2.10127 A6 2.10045 -0.00003 0.00036 -0.00071 -0.00035 2.10010 A7 2.10079 -0.00000 0.00087 -0.00098 -0.00012 2.10067 A8 2.09413 0.00002 -0.00053 0.00076 0.00023 2.09436 A9 2.08826 -0.00002 -0.00034 0.00022 -0.00011 2.08815 A10 2.11290 0.00006 0.00074 -0.00039 0.00035 2.11325 A11 2.07841 -0.00002 -0.00044 0.00040 -0.00004 2.07837 A12 2.09185 -0.00004 -0.00030 -0.00002 -0.00032 2.09154 A13 2.05705 -0.00001 -0.00205 0.00191 -0.00014 2.05691 A14 2.13303 -0.00020 0.00106 -0.00261 -0.00155 2.13148 A15 2.09297 0.00021 0.00106 0.00066 0.00172 2.09469 A16 2.11699 -0.00003 0.00145 -0.00148 -0.00003 2.11696 A17 2.08508 -0.00001 -0.00083 0.00066 -0.00017 2.08491 A18 2.08111 0.00004 -0.00062 0.00082 0.00020 2.08131 A19 1.97321 -0.00086 -0.00002 -0.00356 -0.00364 1.96957 A20 1.89347 0.00023 -0.00382 -0.00141 -0.00521 1.88826 A21 2.02937 -0.00036 0.00173 -0.00465 -0.00300 2.02637 A22 1.84725 0.00012 -0.00547 0.01154 0.00607 1.85332 A23 1.77660 0.00137 0.01058 0.00501 0.01554 1.79214 A24 1.93443 -0.00046 -0.00303 -0.00519 -0.00825 1.92618 A25 1.94176 0.00004 0.00513 -0.00344 0.00170 1.94346 A26 1.90739 0.00027 -0.00018 0.00303 0.00285 1.91024 A27 1.96274 -0.00034 -0.00995 0.00583 -0.00411 1.95863 A28 1.88997 -0.00023 -0.00390 -0.00009 -0.00399 1.88598 A29 1.88510 0.00009 0.00272 -0.00367 -0.00092 1.88418 A30 1.87433 0.00017 0.00633 -0.00184 0.00448 1.87881 A31 2.10694 0.00022 0.00201 0.00084 0.00303 2.10997 A32 2.09515 -0.00013 -0.00150 -0.00030 -0.00162 2.09353 A33 2.07932 -0.00015 -0.00223 -0.00086 -0.00291 2.07641 D1 0.00216 0.00001 0.00019 0.00063 0.00082 0.00298 D2 -3.13908 -0.00001 0.00055 -0.00156 -0.00101 -3.14009 D3 3.14049 0.00002 -0.00024 0.00190 0.00165 -3.14104 D4 -0.00075 0.00000 0.00012 -0.00029 -0.00017 -0.00092 D5 -0.00265 0.00001 -0.00265 0.00377 0.00112 -0.00153 D6 3.13613 0.00001 -0.00032 0.00087 0.00055 3.13667 D7 -3.14099 -0.00000 -0.00222 0.00251 0.00028 -3.14070 D8 -0.00221 -0.00001 0.00011 -0.00040 -0.00029 -0.00250 D9 0.00120 -0.00000 0.00196 -0.00267 -0.00071 0.00050 D10 3.14018 -0.00001 0.00022 -0.00164 -0.00142 3.13875 D11 -3.14074 0.00002 0.00160 -0.00048 0.00112 -3.13962 D12 -0.00177 0.00001 -0.00014 0.00054 0.00040 -0.00137 D13 -0.00419 -0.00002 -0.00172 0.00038 -0.00134 -0.00553 D14 3.13028 -0.00002 -0.00131 -0.00087 -0.00218 3.12810 D15 3.14001 -0.00001 0.00001 -0.00064 -0.00063 3.13939 D16 -0.00871 -0.00001 0.00043 -0.00189 -0.00146 -0.01017 D17 0.00366 0.00004 -0.00068 0.00387 0.00318 0.00684 D18 3.12722 0.00009 0.00381 0.00163 0.00544 3.13266 D19 -3.13075 0.00004 -0.00110 0.00512 0.00403 -3.12672 D20 -0.00719 0.00008 0.00340 0.00289 0.00628 -0.00091 D21 -0.00026 -0.00003 0.00287 -0.00594 -0.00308 -0.00333 D22 -3.13904 -0.00003 0.00054 -0.00304 -0.00250 -3.14155 D23 -3.12424 -0.00007 -0.00152 -0.00373 -0.00525 -3.12949 D24 0.02016 -0.00007 -0.00385 -0.00083 -0.00468 0.01548 D25 0.92616 0.00052 0.02025 0.03373 0.05396 0.98013 D26 2.96944 0.00031 0.01096 0.04499 0.05595 3.02539 D27 -1.12016 -0.00039 0.00502 0.03321 0.03825 -1.08191 D28 -2.23383 0.00056 0.02480 0.03146 0.05625 -2.17758 D29 -0.19055 0.00035 0.01551 0.04273 0.05824 -0.13231 D30 2.00303 -0.00035 0.00957 0.03094 0.04053 2.04357 D31 3.03019 -0.00003 -0.04546 0.03586 -0.00962 3.02057 D32 0.94409 0.00006 -0.04371 0.03616 -0.00757 0.93651 D33 -1.13568 -0.00012 -0.04522 0.03276 -0.01249 -1.14817 D34 0.95989 0.00008 -0.03730 0.03218 -0.00510 0.95478 D35 -1.12622 0.00017 -0.03555 0.03248 -0.00306 -1.12928 D36 3.07720 -0.00001 -0.03705 0.02908 -0.00797 3.06923 D37 -1.06307 -0.00002 -0.03643 0.03155 -0.00487 -1.06794 D38 3.13401 0.00007 -0.03468 0.03185 -0.00282 3.13119 D39 1.05425 -0.00011 -0.03619 0.02845 -0.00774 1.04651 D40 0.53725 0.00061 0.02830 0.01380 0.04213 0.57938 D41 -2.66904 -0.00042 0.01090 0.00803 0.01895 -2.65009 D42 -1.61499 0.00089 0.01982 0.01729 0.03708 -1.57791 D43 1.46190 -0.00014 0.00242 0.01151 0.01390 1.47580 D44 2.71000 0.00025 0.02200 0.00367 0.02567 2.73567 D45 -0.49629 -0.00078 0.00460 -0.00210 0.00250 -0.49380 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.122267 0.001800 NO RMS Displacement 0.034009 0.001200 NO Predicted change in Energy=-3.699873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021018 -0.078951 0.012944 2 6 0 0.016703 0.006150 1.400090 3 6 0 1.227514 0.102396 2.080008 4 6 0 2.427592 0.113863 1.379276 5 6 0 2.449758 0.023015 -0.016320 6 6 0 1.225904 -0.071224 -0.683876 7 1 0 1.216644 -0.142836 -1.766565 8 6 0 3.742888 0.044697 -0.804341 9 6 0 4.746226 -1.072104 -0.357503 10 1 0 5.615263 -1.113475 -1.018026 11 1 0 4.248149 -2.043458 -0.392078 12 1 0 3.507116 -0.158957 -1.853313 13 1 0 3.357872 0.202294 1.928874 14 1 0 1.237615 0.172037 3.161717 15 1 0 -0.918655 -0.000907 1.946799 16 1 0 -0.913753 -0.153885 -0.530639 17 1 0 5.105449 -0.920467 0.662195 18 5 0 4.600476 1.345043 -0.682432 19 1 0 4.623477 1.970321 0.332634 20 1 0 5.313138 1.675091 -1.580839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389760 0.000000 3 C 2.400265 1.391982 0.000000 4 C 2.774102 2.413384 1.389728 0.000000 5 C 2.431056 2.815361 2.427915 1.398725 0.000000 6 C 1.391894 2.410616 2.769332 2.394767 1.397258 7 H 2.144821 3.389655 3.854398 3.380622 2.147425 8 C 3.812554 4.329603 3.827520 2.550093 1.514475 9 C 4.842642 5.159473 4.438722 3.130333 2.566995 10 H 5.781758 6.200381 5.507132 4.173088 3.509338 11 H 4.678886 5.031689 4.454227 3.332590 2.765089 12 H 3.955022 4.774398 4.553670 3.418982 2.127361 13 H 3.858041 3.388436 2.138048 1.084112 2.154203 14 H 3.384948 2.149762 1.083995 2.143950 3.404616 15 H 2.151480 1.083436 2.152779 3.395972 3.898796 16 H 1.083925 2.149203 3.386175 3.857985 3.407201 17 H 5.194335 5.224792 4.253801 2.958878 2.898834 18 B 4.845900 5.209655 4.533445 3.238498 2.610949 19 H 5.048203 5.120528 4.251474 3.060034 2.939188 20 H 5.798564 6.302660 5.706794 4.418834 3.657324 6 7 8 9 10 6 C 0.000000 7 H 1.085095 0.000000 8 C 2.522530 2.709788 0.000000 9 C 3.674364 3.912409 1.566396 0.000000 10 H 4.523761 4.566213 2.211970 1.092349 0.000000 11 H 3.620610 3.832962 2.187610 1.092156 1.767959 12 H 2.564997 2.292171 1.094260 2.146318 2.460304 13 H 3.383276 4.284885 2.764695 2.962961 3.938437 14 H 3.853297 4.938375 4.692784 5.122807 6.187616 15 H 3.394779 4.285874 5.413025 6.208716 7.260860 16 H 2.146729 2.462970 4.668902 5.736590 6.617130 17 H 4.193326 4.650418 2.222350 1.091705 1.766439 18 B 3.659720 3.852200 1.562441 2.443241 2.680808 19 H 4.092029 4.525327 2.403369 3.122132 3.509662 20 H 4.534273 4.485600 2.393077 3.060232 2.860794 11 12 13 14 15 11 H 0.000000 12 H 2.497134 0.000000 13 H 3.350046 3.802330 0.000000 14 H 5.157634 5.514591 2.452816 0.000000 15 H 6.028119 5.835519 4.281390 2.481015 0.000000 16 H 5.498628 4.614496 4.941948 4.285803 2.482162 17 H 1.762828 3.076093 2.432919 4.733003 6.227811 18 B 3.419120 2.197366 3.109479 5.240444 6.259812 19 H 4.095913 3.249378 2.697343 4.764619 6.099713 20 H 4.046598 2.588375 4.279052 6.431243 7.354484 16 17 18 19 20 16 H 0.000000 17 H 6.183954 0.000000 18 B 5.716340 2.682453 0.000000 19 H 5.993197 2.949163 1.192418 0.000000 20 H 6.574362 3.436751 1.193296 2.055279 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085140 -1.070076 -0.046869 2 6 0 2.597079 0.221273 -0.004806 3 6 0 1.719264 1.300064 0.052335 4 6 0 0.345890 1.088051 0.067756 5 6 0 -0.185741 -0.204821 0.019947 6 6 0 0.708733 -1.276820 -0.035379 7 1 0 0.320919 -2.289539 -0.073209 8 6 0 -1.677699 -0.463602 0.046906 9 6 0 -2.444904 0.280875 -1.097973 10 1 0 -3.495391 -0.016727 -1.131700 11 1 0 -1.991760 0.033088 -2.060296 12 1 0 -1.842076 -1.532403 -0.120577 13 1 0 -0.318614 1.942698 0.125289 14 1 0 2.105941 2.312111 0.088214 15 1 0 3.667703 0.387094 -0.014962 16 1 0 2.755992 -1.920312 -0.091034 17 1 0 -2.405994 1.365853 -0.983397 18 5 0 -2.434169 0.008279 1.329990 19 1 0 -2.085255 0.982134 1.923053 20 1 0 -3.427192 -0.555044 1.677162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5228827 1.0940245 0.9889046 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.1939386509 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999691 0.024828 0.000698 0.000368 Ang= 2.85 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401735690 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003413 -0.000013231 0.000093393 2 6 -0.000000918 0.000018992 -0.000062249 3 6 -0.000005636 -0.000073160 0.000046599 4 6 0.000115636 0.000063749 0.000137196 5 6 -0.000287149 0.000292797 0.000133168 6 6 0.000160862 -0.000321035 0.000011287 7 1 -0.000001000 0.000043237 0.000005567 8 6 0.000961738 -0.000483333 -0.000122625 9 6 -0.000671399 0.000027498 -0.000204360 10 1 -0.000041422 0.000219735 -0.000028501 11 1 -0.000081728 -0.000046312 0.000000052 12 1 0.000055841 -0.000023593 0.000012975 13 1 0.000027830 -0.000000485 -0.000092687 14 1 -0.000015608 0.000002559 -0.000006491 15 1 -0.000008554 -0.000003673 -0.000002453 16 1 -0.000000627 0.000015241 -0.000002078 17 1 -0.000127392 -0.000083737 0.000194472 18 5 -0.000212070 0.000274306 -0.000135373 19 1 0.000044643 -0.000005484 -0.000035556 20 1 0.000090364 0.000095929 0.000057663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961738 RMS 0.000197390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717539 RMS 0.000156647 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.02D-04 DEPred=-3.70D-05 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 7.1352D-01 4.3743D-01 Trust test= 2.75D+00 RLast= 1.46D-01 DXMaxT set to 4.37D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00298 0.00545 0.01501 0.02096 Eigenvalues --- 0.02158 0.02165 0.02192 0.02204 0.02209 Eigenvalues --- 0.02210 0.02213 0.02835 0.04589 0.05276 Eigenvalues --- 0.05346 0.05610 0.06147 0.13699 0.15900 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16141 0.16156 0.16232 0.17941 Eigenvalues --- 0.22000 0.22034 0.23741 0.24854 0.25178 Eigenvalues --- 0.25259 0.26043 0.27041 0.31279 0.34431 Eigenvalues --- 0.34577 0.34643 0.35082 0.35380 0.35515 Eigenvalues --- 0.35519 0.35532 0.35584 0.42376 0.42586 Eigenvalues --- 0.46262 0.46651 0.47200 0.47239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.38434049D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.74264 -0.15576 -0.05437 -0.61761 0.08511 Iteration 1 RMS(Cart)= 0.06659454 RMS(Int)= 0.00263071 Iteration 2 RMS(Cart)= 0.00301164 RMS(Int)= 0.00007941 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00007919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62627 -0.00002 -0.00038 0.00009 -0.00029 2.62597 R2 2.63030 0.00004 0.00056 -0.00009 0.00048 2.63077 R3 2.04832 0.00000 -0.00001 -0.00001 -0.00002 2.04830 R4 2.63047 0.00003 0.00038 0.00001 0.00038 2.63084 R5 2.04740 0.00001 0.00002 0.00001 0.00004 2.04743 R6 2.62621 0.00002 -0.00044 0.00014 -0.00029 2.62591 R7 2.04845 -0.00001 -0.00001 -0.00002 -0.00002 2.04843 R8 2.64321 0.00004 0.00004 0.00007 0.00011 2.64332 R9 2.04867 -0.00002 0.00001 0.00001 0.00002 2.04870 R10 2.64043 -0.00016 0.00040 -0.00068 -0.00028 2.64015 R11 2.86194 0.00015 0.00422 -0.00034 0.00388 2.86582 R12 2.05053 -0.00001 -0.00004 -0.00001 -0.00005 2.05048 R13 2.96006 -0.00069 -0.00643 -0.00208 -0.00851 2.95154 R14 2.06785 -0.00002 0.00203 -0.00055 0.00148 2.06933 R15 2.95258 0.00025 0.00335 0.00027 0.00362 2.95621 R16 2.06424 -0.00002 0.00280 -0.00088 0.00192 2.06616 R17 2.06388 0.00008 0.00015 0.00014 0.00029 2.06417 R18 2.06302 0.00013 -0.00398 0.00188 -0.00210 2.06092 R19 2.25334 -0.00003 0.00047 -0.00026 0.00021 2.25355 R20 2.25500 0.00004 0.00018 0.00018 0.00035 2.25535 A1 2.09674 0.00003 -0.00038 0.00030 -0.00008 2.09666 A2 2.09683 -0.00001 0.00020 -0.00005 0.00016 2.09699 A3 2.08961 -0.00002 0.00018 -0.00025 -0.00007 2.08953 A4 2.08182 0.00002 -0.00004 0.00025 0.00020 2.08202 A5 2.10127 -0.00002 0.00016 -0.00017 -0.00001 2.10125 A6 2.10010 -0.00000 -0.00012 -0.00007 -0.00019 2.09991 A7 2.10067 -0.00005 0.00019 -0.00042 -0.00023 2.10044 A8 2.09436 0.00001 -0.00009 0.00010 0.00001 2.09437 A9 2.08815 0.00004 -0.00011 0.00033 0.00021 2.08836 A10 2.11325 -0.00003 0.00038 -0.00029 0.00010 2.11335 A11 2.07837 0.00011 -0.00029 0.00109 0.00080 2.07917 A12 2.09154 -0.00008 -0.00010 -0.00079 -0.00090 2.09064 A13 2.05691 0.00009 -0.00076 0.00093 0.00016 2.05707 A14 2.13148 -0.00026 -0.00046 -0.00171 -0.00219 2.12929 A15 2.09469 0.00017 0.00126 0.00090 0.00213 2.09682 A16 2.11696 -0.00006 0.00061 -0.00076 -0.00015 2.11681 A17 2.08491 0.00003 -0.00032 0.00038 0.00005 2.08496 A18 2.08131 0.00003 -0.00029 0.00039 0.00010 2.08141 A19 1.96957 -0.00064 -0.00751 -0.00381 -0.01157 1.95800 A20 1.88826 0.00030 -0.00577 0.00327 -0.00283 1.88543 A21 2.02637 -0.00015 -0.00455 -0.00033 -0.00511 2.02126 A22 1.85332 -0.00008 -0.00311 0.00132 -0.00169 1.85163 A23 1.79214 0.00072 0.03691 -0.00391 0.03308 1.82522 A24 1.92618 -0.00015 -0.01434 0.00337 -0.01120 1.91498 A25 1.94346 -0.00025 0.00697 -0.00399 0.00300 1.94646 A26 1.91024 -0.00003 0.00015 -0.00004 0.00011 1.91036 A27 1.95863 0.00003 -0.01124 0.00346 -0.00776 1.95087 A28 1.88598 0.00016 -0.00775 0.00362 -0.00413 1.88185 A29 1.88418 0.00014 0.00275 0.00030 0.00309 1.88727 A30 1.87881 -0.00003 0.00919 -0.00329 0.00590 1.88471 A31 2.10997 -0.00004 0.00567 -0.00142 0.00416 2.11412 A32 2.09353 0.00017 -0.00174 0.00214 0.00030 2.09383 A33 2.07641 -0.00013 -0.00356 -0.00032 -0.00397 2.07244 D1 0.00298 -0.00000 0.00084 -0.00054 0.00030 0.00328 D2 -3.14009 0.00001 -0.00090 0.00074 -0.00016 -3.14024 D3 -3.14104 -0.00000 0.00178 -0.00098 0.00080 -3.14024 D4 -0.00092 0.00001 0.00004 0.00030 0.00034 -0.00058 D5 -0.00153 -0.00003 0.00056 -0.00206 -0.00150 -0.00303 D6 3.13667 -0.00000 0.00082 -0.00064 0.00017 3.13684 D7 -3.14070 -0.00002 -0.00038 -0.00162 -0.00200 3.14048 D8 -0.00250 0.00000 -0.00012 -0.00020 -0.00033 -0.00283 D9 0.00050 0.00002 -0.00039 0.00148 0.00109 0.00158 D10 3.13875 0.00001 -0.00180 0.00144 -0.00036 3.13839 D11 -3.13962 0.00001 0.00135 0.00019 0.00154 -3.13808 D12 -0.00137 -0.00000 -0.00006 0.00016 0.00010 -0.00127 D13 -0.00553 -0.00001 -0.00147 0.00016 -0.00132 -0.00685 D14 3.12810 0.00001 -0.00293 0.00148 -0.00146 3.12664 D15 3.13939 -0.00000 -0.00007 0.00020 0.00013 3.13952 D16 -0.01017 0.00002 -0.00153 0.00151 -0.00002 -0.01019 D17 0.00684 -0.00002 0.00280 -0.00266 0.00014 0.00699 D18 3.13266 0.00009 0.00537 0.00657 0.01192 -3.13861 D19 -3.12672 -0.00004 0.00427 -0.00399 0.00028 -3.12644 D20 -0.00091 0.00007 0.00683 0.00523 0.01205 0.01114 D21 -0.00333 0.00003 -0.00234 0.00361 0.00126 -0.00207 D22 -3.14155 0.00001 -0.00260 0.00219 -0.00040 3.14124 D23 -3.12949 -0.00006 -0.00484 -0.00539 -0.01024 -3.13974 D24 0.01548 -0.00009 -0.00509 -0.00680 -0.01191 0.00357 D25 0.98013 0.00024 0.08857 -0.00188 0.08654 1.06667 D26 3.02539 -0.00004 0.07636 -0.00039 0.07602 3.10141 D27 -1.08191 -0.00011 0.04853 0.00656 0.05517 -1.02674 D28 -2.17758 0.00035 0.09117 0.00753 0.09856 -2.07902 D29 -0.13231 0.00007 0.07896 0.00902 0.08804 -0.04427 D30 2.04357 0.00000 0.05113 0.01598 0.06719 2.11076 D31 3.02057 0.00007 0.09011 0.00365 0.09375 3.11432 D32 0.93651 0.00005 0.09527 0.00169 0.09694 1.03345 D33 -1.14817 0.00010 0.09080 0.00363 0.09440 -1.05377 D34 0.95478 0.00011 0.10357 0.00095 0.10458 1.05937 D35 -1.12928 0.00009 0.10873 -0.00102 0.10777 -1.02151 D36 3.06923 0.00014 0.10426 0.00093 0.10523 -3.10872 D37 -1.06794 0.00000 0.10491 -0.00163 0.10326 -0.96468 D38 3.13119 -0.00002 0.11007 -0.00359 0.10645 -3.04555 D39 1.04651 0.00003 0.10560 -0.00165 0.10391 1.15042 D40 0.57938 -0.00016 0.04677 -0.01672 0.03005 0.60943 D41 -2.65009 -0.00020 0.04808 -0.01141 0.03667 -2.61342 D42 -1.57791 0.00021 0.03224 -0.00883 0.02317 -1.55474 D43 1.47580 0.00017 0.03355 -0.00352 0.02979 1.50559 D44 2.73567 -0.00000 0.02275 -0.00973 0.01325 2.74892 D45 -0.49380 -0.00004 0.02406 -0.00443 0.01987 -0.47393 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.315161 0.001800 NO RMS Displacement 0.066780 0.001200 NO Predicted change in Energy=-7.435696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032488 -0.126884 0.020318 2 6 0 0.025364 0.000804 1.404026 3 6 0 1.232867 0.151369 2.080369 4 6 0 2.432160 0.175589 1.378927 5 6 0 2.457415 0.042135 -0.013247 6 6 0 1.237236 -0.107778 -0.677025 7 1 0 1.230451 -0.212811 -1.756975 8 6 0 3.754332 0.061811 -0.799042 9 6 0 4.710236 -1.103271 -0.388756 10 1 0 5.629539 -1.095201 -0.980585 11 1 0 4.211513 -2.060081 -0.558854 12 1 0 3.513385 -0.100798 -1.854799 13 1 0 3.359815 0.307859 1.924166 14 1 0 1.240450 0.254923 3.159368 15 1 0 -0.909680 -0.014750 1.951133 16 1 0 -0.899635 -0.243564 -0.520422 17 1 0 4.984700 -1.049276 0.665355 18 5 0 4.622211 1.354641 -0.648730 19 1 0 4.672437 1.946719 0.385217 20 1 0 5.313107 1.717208 -1.551840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389605 0.000000 3 C 2.400447 1.392183 0.000000 4 C 2.774119 2.413265 1.389572 0.000000 5 C 2.431042 2.815181 2.427896 1.398784 0.000000 6 C 1.392146 2.410642 2.769549 2.394803 1.397109 7 H 2.145057 3.389660 3.854588 3.380657 2.147330 8 C 3.815636 4.331562 3.828422 2.550418 1.516527 9 C 4.796039 5.136250 4.445536 3.154332 2.555026 10 H 5.767705 6.188244 5.500372 4.171982 3.505944 11 H 4.640791 5.062014 4.552839 3.452436 2.791748 12 H 3.953908 4.774573 4.555206 3.420880 2.127631 13 H 3.858076 3.388716 2.138410 1.084124 2.153719 14 H 3.385053 2.149939 1.083983 2.143930 3.404669 15 H 2.151348 1.083455 2.152860 3.395812 3.898634 16 H 1.083913 2.149149 3.386393 3.857989 3.407145 17 H 5.078512 5.122823 4.185698 2.919750 2.835286 18 B 4.869096 5.213222 4.514809 3.209031 2.610144 19 H 5.095302 5.140023 4.234083 3.023773 2.948310 20 H 5.810102 6.296301 5.682706 4.389287 3.650769 6 7 8 9 10 6 C 0.000000 7 H 1.085067 0.000000 8 C 2.525752 2.713490 0.000000 9 C 3.624338 3.843676 1.561890 0.000000 10 H 4.512147 4.553391 2.210890 1.093364 0.000000 11 H 3.559743 3.706026 2.183833 1.092311 1.766252 12 H 2.562822 2.287773 1.095043 2.141654 2.496236 13 H 3.382942 4.284401 2.762615 3.027298 3.944338 14 H 3.853502 4.938553 4.693176 5.145220 6.182730 15 H 3.394866 4.285960 5.415009 6.184125 7.247325 16 H 2.146900 2.463184 4.672290 5.676890 6.600541 17 H 4.090463 4.545519 2.211962 1.090594 1.768345 18 B 3.687483 3.897326 1.564359 2.473190 2.669563 19 H 4.141246 4.593454 2.407958 3.146887 3.469112 20 H 4.550670 4.520523 2.395167 3.109874 2.887231 11 12 13 14 15 11 H 0.000000 12 H 2.450642 0.000000 13 H 3.535240 3.804098 0.000000 14 H 5.292602 5.516760 2.453617 0.000000 15 H 6.058880 5.835753 4.281751 2.481051 0.000000 16 H 5.424486 4.612558 4.941963 4.285943 2.482144 17 H 1.765852 3.068477 2.463062 4.684063 6.121044 18 B 3.440505 2.191438 3.051096 5.210307 6.263891 19 H 4.142241 3.248598 2.603306 4.726164 6.120415 20 H 4.058009 2.576029 4.228975 6.396897 7.348031 16 17 18 19 20 16 H 0.000000 17 H 6.056455 0.000000 18 B 5.749914 2.763519 0.000000 19 H 6.055205 3.025222 1.192528 0.000000 20 H 6.595954 3.560510 1.193482 2.053125 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075548 -1.076065 0.007302 2 6 0 2.593811 0.212825 -0.026893 3 6 0 1.721789 1.298034 -0.018319 4 6 0 0.347935 1.094359 0.025881 5 6 0 -0.190278 -0.196419 0.054413 6 6 0 0.698168 -1.274612 0.045672 7 1 0 0.305169 -2.285769 0.067663 8 6 0 -1.686025 -0.442620 0.098923 9 6 0 -2.416789 0.137754 -1.153535 10 1 0 -3.489896 -0.069609 -1.123757 11 1 0 -2.012088 -0.323595 -2.057149 12 1 0 -1.852280 -1.524658 0.073004 13 1 0 -0.312573 1.953808 0.045945 14 1 0 2.113701 2.308418 -0.041706 15 1 0 3.665019 0.372247 -0.058077 16 1 0 2.741800 -1.931022 0.002407 17 1 0 -2.281782 1.216746 -1.236875 18 5 0 -2.442516 0.178591 1.319183 19 1 0 -2.109132 1.225242 1.783405 20 1 0 -3.420301 -0.354298 1.748562 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4972460 1.0955761 0.9937690 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2371265750 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999060 0.043288 0.001430 0.001593 Ang= 4.97 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401756324 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071381 -0.000029998 -0.000018916 2 6 0.000072201 -0.000014297 0.000021572 3 6 -0.000105523 0.000009501 0.000020995 4 6 0.000136498 0.000024015 0.000101549 5 6 -0.000362077 -0.000035756 -0.000115653 6 6 0.000101370 -0.000003347 0.000039587 7 1 -0.000002231 0.000043699 -0.000006688 8 6 -0.000936939 0.000474448 -0.000820451 9 6 0.000534503 0.000071059 -0.000734496 10 1 -0.000046027 0.000019317 0.000179142 11 1 -0.000030313 0.000007797 0.000458054 12 1 -0.000017234 0.000083800 0.000219422 13 1 0.000037890 -0.000016999 -0.000069529 14 1 -0.000016373 0.000006115 -0.000003115 15 1 -0.000005873 0.000000666 -0.000010050 16 1 -0.000011385 -0.000012611 0.000007468 17 1 0.000233316 -0.000151345 0.000396111 18 5 0.000461940 -0.000546605 0.000380167 19 1 -0.000088893 0.000038289 -0.000082894 20 1 -0.000026231 0.000032251 0.000037727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936939 RMS 0.000259417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787017 RMS 0.000154427 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.06D-05 DEPred=-7.44D-05 R= 2.78D-01 Trust test= 2.78D-01 RLast= 3.72D-01 DXMaxT set to 4.37D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00227 0.00547 0.01490 0.02088 Eigenvalues --- 0.02158 0.02165 0.02193 0.02205 0.02209 Eigenvalues --- 0.02210 0.02213 0.03157 0.04589 0.05294 Eigenvalues --- 0.05476 0.05685 0.05912 0.13808 0.15922 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16163 0.16312 0.16445 0.17927 Eigenvalues --- 0.22001 0.22035 0.23769 0.24786 0.25178 Eigenvalues --- 0.25262 0.26246 0.27104 0.31161 0.34440 Eigenvalues --- 0.34616 0.34666 0.35275 0.35381 0.35515 Eigenvalues --- 0.35520 0.35551 0.35585 0.42380 0.42632 Eigenvalues --- 0.46276 0.46666 0.47213 0.47245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.89762553D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98395 -0.40197 -0.12902 0.03128 0.50183 RFO-DIIS coefs: 0.01393 Iteration 1 RMS(Cart)= 0.05920236 RMS(Int)= 0.00282463 Iteration 2 RMS(Cart)= 0.00305632 RMS(Int)= 0.00007427 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00007396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62597 0.00002 0.00038 -0.00010 0.00028 2.62626 R2 2.63077 -0.00005 -0.00038 -0.00003 -0.00041 2.63036 R3 2.04830 0.00001 -0.00000 0.00004 0.00004 2.04834 R4 2.63084 -0.00004 -0.00029 -0.00006 -0.00036 2.63049 R5 2.04743 -0.00000 -0.00002 0.00001 -0.00002 2.04742 R6 2.62591 0.00006 0.00034 0.00011 0.00046 2.62637 R7 2.04843 -0.00000 0.00001 -0.00001 -0.00000 2.04843 R8 2.64332 0.00004 -0.00016 0.00016 -0.00000 2.64332 R9 2.04870 -0.00000 0.00012 -0.00016 -0.00004 2.04866 R10 2.64015 -0.00017 -0.00012 -0.00014 -0.00026 2.63990 R11 2.86582 0.00005 -0.00285 0.00040 -0.00246 2.86336 R12 2.05048 0.00000 0.00006 -0.00001 0.00004 2.05052 R13 2.95154 0.00054 0.00521 0.00196 0.00716 2.95871 R14 2.06933 -0.00022 -0.00156 -0.00037 -0.00193 2.06740 R15 2.95621 -0.00017 -0.00336 0.00002 -0.00333 2.95288 R16 2.06616 -0.00014 -0.00233 0.00018 -0.00215 2.06401 R17 2.06417 -0.00006 -0.00032 -0.00000 -0.00033 2.06384 R18 2.06092 0.00043 0.00367 -0.00006 0.00362 2.06454 R19 2.25355 -0.00006 -0.00034 -0.00016 -0.00050 2.25306 R20 2.25535 -0.00003 -0.00016 -0.00017 -0.00033 2.25503 A1 2.09666 0.00002 0.00031 -0.00007 0.00024 2.09690 A2 2.09699 -0.00002 -0.00007 -0.00018 -0.00025 2.09674 A3 2.08953 0.00000 -0.00024 0.00025 0.00001 2.08954 A4 2.08202 0.00003 0.00000 0.00005 0.00005 2.08207 A5 2.10125 -0.00003 -0.00004 -0.00015 -0.00018 2.10107 A6 2.09991 -0.00001 0.00004 0.00009 0.00013 2.10004 A7 2.10044 -0.00005 -0.00015 0.00004 -0.00011 2.10033 A8 2.09437 0.00001 0.00012 -0.00013 -0.00002 2.09436 A9 2.08836 0.00004 0.00004 0.00010 0.00013 2.08849 A10 2.11335 -0.00006 -0.00019 -0.00013 -0.00032 2.11303 A11 2.07917 0.00011 0.00023 0.00023 0.00046 2.07963 A12 2.09064 -0.00005 -0.00003 -0.00010 -0.00014 2.09050 A13 2.05707 0.00011 0.00053 -0.00002 0.00052 2.05759 A14 2.12929 -0.00018 0.00005 0.00019 0.00025 2.12954 A15 2.09682 0.00007 -0.00061 -0.00017 -0.00078 2.09604 A16 2.11681 -0.00005 -0.00049 0.00012 -0.00038 2.11643 A17 2.08496 0.00003 0.00018 -0.00001 0.00017 2.08514 A18 2.08141 0.00002 0.00031 -0.00011 0.00020 2.08162 A19 1.95800 0.00027 0.00685 0.00035 0.00744 1.96544 A20 1.88543 -0.00020 0.00382 0.00003 0.00418 1.88961 A21 2.02126 0.00029 0.00399 0.00040 0.00461 2.02586 A22 1.85163 0.00022 0.00503 -0.00093 0.00400 1.85563 A23 1.82522 -0.00079 -0.03291 -0.00061 -0.03361 1.79162 A24 1.91498 0.00021 0.01204 0.00065 0.01287 1.92785 A25 1.94646 0.00006 -0.00624 0.00298 -0.00328 1.94318 A26 1.91036 0.00014 0.00088 0.00028 0.00116 1.91152 A27 1.95087 0.00020 0.00946 -0.00197 0.00747 1.95834 A28 1.88185 0.00006 0.00640 0.00021 0.00659 1.88844 A29 1.88727 -0.00018 -0.00304 -0.00048 -0.00356 1.88371 A30 1.88471 -0.00029 -0.00751 -0.00108 -0.00858 1.87613 A31 2.11412 -0.00002 -0.00461 0.00050 -0.00406 2.11006 A32 2.09383 0.00006 0.00121 -0.00034 0.00092 2.09475 A33 2.07244 -0.00003 0.00264 -0.00015 0.00255 2.07498 D1 0.00328 -0.00000 -0.00057 -0.00001 -0.00058 0.00270 D2 -3.14024 -0.00001 0.00064 -0.00042 0.00022 -3.14002 D3 -3.14024 0.00000 -0.00132 0.00029 -0.00103 -3.14127 D4 -0.00058 -0.00000 -0.00010 -0.00012 -0.00022 -0.00081 D5 -0.00303 0.00002 -0.00043 0.00106 0.00063 -0.00240 D6 3.13684 0.00001 -0.00070 0.00078 0.00008 3.13693 D7 3.14048 0.00002 0.00031 0.00076 0.00107 3.14156 D8 -0.00283 0.00001 0.00004 0.00048 0.00053 -0.00230 D9 0.00158 -0.00002 0.00034 -0.00082 -0.00048 0.00110 D10 3.13839 -0.00000 0.00141 -0.00041 0.00100 3.13939 D11 -3.13808 -0.00001 -0.00087 -0.00042 -0.00129 -3.13937 D12 -0.00127 0.00000 0.00019 -0.00000 0.00019 -0.00108 D13 -0.00685 0.00001 0.00090 0.00064 0.00154 -0.00531 D14 3.12664 0.00002 0.00218 0.00068 0.00286 3.12950 D15 3.13952 0.00000 -0.00016 0.00022 0.00007 3.13958 D16 -0.01019 0.00001 0.00111 0.00027 0.00139 -0.00880 D17 0.00699 0.00000 -0.00186 0.00039 -0.00147 0.00552 D18 -3.13861 0.00003 -0.00348 -0.00043 -0.00390 3.14067 D19 -3.12644 -0.00001 -0.00314 0.00034 -0.00280 -3.12925 D20 0.01114 0.00002 -0.00476 -0.00048 -0.00523 0.00591 D21 -0.00207 -0.00002 0.00162 -0.00123 0.00039 -0.00168 D22 3.14124 -0.00002 0.00189 -0.00095 0.00094 -3.14101 D23 -3.13974 -0.00004 0.00320 -0.00043 0.00277 -3.13696 D24 0.00357 -0.00004 0.00347 -0.00015 0.00332 0.00689 D25 1.06667 -0.00032 -0.07318 0.00128 -0.07177 0.99490 D26 3.10141 -0.00002 -0.06025 0.00036 -0.05994 3.04147 D27 -1.02674 0.00031 -0.03756 0.00152 -0.03612 -1.06286 D28 -2.07902 -0.00029 -0.07483 0.00045 -0.07425 -2.15326 D29 -0.04427 0.00000 -0.06190 -0.00047 -0.06242 -0.10669 D30 2.11076 0.00033 -0.03920 0.00069 -0.03860 2.07216 D31 3.11432 0.00003 -0.10543 0.00049 -0.10493 3.00939 D32 1.03345 -0.00017 -0.11003 -0.00181 -0.11183 0.92162 D33 -1.05377 -0.00002 -0.10723 0.00060 -0.10660 -1.16037 D34 1.05937 -0.00001 -0.11737 0.00084 -0.11658 0.94279 D35 -1.02151 -0.00021 -0.12197 -0.00146 -0.12347 -1.14498 D36 -3.10872 -0.00006 -0.11917 0.00094 -0.11825 3.05621 D37 -0.96468 0.00001 -0.11859 0.00078 -0.11779 -1.08247 D38 -3.04555 -0.00019 -0.12319 -0.00152 -0.12469 3.11294 D39 1.15042 -0.00003 -0.12038 0.00089 -0.11946 1.03095 D40 0.60943 -0.00013 -0.03325 -0.00150 -0.03477 0.57467 D41 -2.61342 -0.00004 -0.04158 -0.00130 -0.04289 -2.65631 D42 -1.55474 -0.00007 -0.02049 -0.00174 -0.02200 -1.57674 D43 1.50559 0.00002 -0.02881 -0.00154 -0.03013 1.47547 D44 2.74892 -0.00002 -0.01426 -0.00065 -0.01513 2.73380 D45 -0.47393 0.00007 -0.02259 -0.00045 -0.02325 -0.49718 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.315955 0.001800 NO RMS Displacement 0.059213 0.001200 NO Predicted change in Energy=-8.909876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021964 -0.093108 0.013732 2 6 0 0.018877 0.000034 1.400358 3 6 0 1.229566 0.111469 2.078196 4 6 0 2.428442 0.130680 1.375410 5 6 0 2.448940 0.032880 -0.019799 6 6 0 1.225613 -0.077961 -0.685168 7 1 0 1.215506 -0.155729 -1.767420 8 6 0 3.743185 0.052747 -0.807484 9 6 0 4.734749 -1.075118 -0.364680 10 1 0 5.599685 -1.127402 -1.029594 11 1 0 4.224900 -2.040566 -0.391658 12 1 0 3.507989 -0.139869 -1.858420 13 1 0 3.359474 0.229543 1.921933 14 1 0 1.240341 0.186899 3.159498 15 1 0 -0.915678 -0.012841 1.948353 16 1 0 -0.912908 -0.180080 -0.527898 17 1 0 5.101773 -0.925870 0.653453 18 5 0 4.611088 1.344855 -0.669995 19 1 0 4.634765 1.960750 0.350598 20 1 0 5.332122 1.677329 -1.560813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389754 0.000000 3 C 2.400451 1.391995 0.000000 4 C 2.774056 2.413233 1.389814 0.000000 5 C 2.430475 2.814805 2.427886 1.398783 0.000000 6 C 1.391927 2.410750 2.769853 2.395060 1.396972 7 H 2.144987 3.389838 3.854913 3.380921 2.147350 8 C 3.813549 4.329875 3.827386 2.549441 1.515227 9 C 4.828859 5.148860 4.434179 3.130641 2.563499 10 H 5.767952 6.190412 5.503736 4.174159 3.506157 11 H 4.649904 5.006596 4.438859 3.326275 2.755267 12 H 3.957210 4.776307 4.555363 3.419982 2.128839 13 H 3.858019 3.388850 2.138895 1.084104 2.153618 14 H 3.385068 2.149759 1.083983 2.144228 3.404755 15 H 2.151365 1.083447 2.152762 3.395880 3.898251 16 H 1.083934 2.149148 3.386284 3.857949 3.406690 17 H 5.187215 5.220249 4.254404 2.963818 2.899999 18 B 4.857497 5.213761 4.528630 3.228288 2.611306 19 H 5.060607 5.123751 4.242619 3.044217 2.937977 20 H 5.814758 6.309708 5.703093 4.409635 3.659464 6 7 8 9 10 6 C 0.000000 7 H 1.085089 0.000000 8 C 2.523928 2.711844 0.000000 9 C 3.662113 3.898465 1.565680 0.000000 10 H 4.511371 4.550776 2.211036 1.092227 0.000000 11 H 3.596344 3.808121 2.187903 1.092137 1.769424 12 H 2.567020 2.294343 1.094022 2.147298 2.457106 13 H 3.383032 4.284433 2.761922 2.970205 3.946056 14 H 3.853806 4.938879 4.692459 5.120879 6.187064 15 H 3.394820 4.285946 5.413312 6.197247 7.249853 16 H 2.146726 2.463159 4.670286 5.720469 6.600226 17 H 4.187538 4.642932 2.222114 1.092509 1.766686 18 B 3.672340 3.871185 1.562595 2.442289 2.686762 19 H 4.105054 4.544977 2.403445 3.120595 3.517483 20 H 4.550957 4.511021 2.394053 3.059992 2.867107 11 12 13 14 15 11 H 0.000000 12 H 2.505594 0.000000 13 H 3.354856 3.801262 0.000000 14 H 5.145863 5.516203 2.454406 0.000000 15 H 6.001072 5.837507 4.282099 2.480965 0.000000 16 H 5.465990 4.616951 4.941934 4.285795 2.481893 17 H 1.761735 3.076922 2.445327 4.735945 6.222548 18 B 3.418726 2.198542 3.086835 5.231425 6.264521 19 H 4.090167 3.249921 2.663182 4.749587 6.103712 20 H 4.051617 2.591957 4.256400 6.422257 7.362467 16 17 18 19 20 16 H 0.000000 17 H 6.174802 0.000000 18 B 5.732378 2.673663 0.000000 19 H 6.010955 2.939794 1.192266 0.000000 20 H 6.596762 3.425299 1.193308 2.054295 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085383 -1.069461 -0.033389 2 6 0 2.595586 0.223067 -0.011406 3 6 0 1.716701 1.301532 0.034673 4 6 0 0.343671 1.087655 0.059750 5 6 0 -0.185853 -0.206751 0.033119 6 6 0 0.709355 -1.278215 -0.012687 7 1 0 0.322816 -2.291885 -0.034594 8 6 0 -1.678718 -0.464630 0.060808 9 6 0 -2.434040 0.244878 -1.112837 10 1 0 -3.482129 -0.059884 -1.152687 11 1 0 -1.965028 -0.021401 -2.062514 12 1 0 -1.843807 -1.537975 -0.071708 13 1 0 -0.323012 1.941224 0.107037 14 1 0 2.102280 2.314430 0.054276 15 1 0 3.665944 0.390053 -0.028866 16 1 0 2.757376 -1.919209 -0.068959 17 1 0 -2.403433 1.333441 -1.025250 18 5 0 -2.441954 0.053732 1.321948 19 1 0 -2.093107 1.045693 1.883923 20 1 0 -3.440637 -0.491604 1.681426 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5224774 1.0948681 0.9899913 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2660352989 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999471 -0.032481 -0.000562 -0.001773 Ang= -3.73 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401740444 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068691 0.000035265 0.000075389 2 6 -0.000042725 -0.000007727 -0.000079085 3 6 0.000123047 -0.000010954 -0.000019288 4 6 -0.000050858 0.000073246 0.000074389 5 6 0.000084761 -0.000213386 0.000043572 6 6 0.000101316 -0.000081946 -0.000003878 7 1 0.000001057 0.000003426 0.000008139 8 6 0.000475440 0.000127513 0.000417276 9 6 -0.000166177 -0.000045697 0.000329678 10 1 -0.000028241 0.000077605 -0.000063650 11 1 -0.000070508 -0.000045533 -0.000261892 12 1 0.000016956 -0.000132958 -0.000054438 13 1 -0.000051930 0.000042671 0.000000830 14 1 -0.000000778 0.000001753 -0.000000087 15 1 -0.000003652 -0.000004812 -0.000000535 16 1 -0.000002896 0.000008461 0.000006091 17 1 -0.000249864 -0.000077961 -0.000175788 18 5 -0.000104978 0.000191715 -0.000306327 19 1 -0.000004703 0.000014778 0.000005087 20 1 0.000043426 0.000044540 0.000004516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475440 RMS 0.000131193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584732 RMS 0.000113265 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= 1.59D-05 DEPred=-8.91D-06 R=-1.78D+00 Trust test=-1.78D+00 RLast= 3.86D-01 DXMaxT set to 2.19D-01 ITU= -1 0 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00204 0.00526 0.01598 0.02077 Eigenvalues --- 0.02156 0.02173 0.02193 0.02205 0.02209 Eigenvalues --- 0.02212 0.02213 0.03022 0.04456 0.05277 Eigenvalues --- 0.05354 0.05525 0.06440 0.14522 0.15330 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16145 0.16194 0.16279 0.18060 Eigenvalues --- 0.22000 0.22044 0.23654 0.24922 0.25178 Eigenvalues --- 0.25249 0.26505 0.27226 0.31268 0.34406 Eigenvalues --- 0.34515 0.34654 0.34925 0.35380 0.35516 Eigenvalues --- 0.35520 0.35545 0.35584 0.42349 0.42529 Eigenvalues --- 0.46180 0.46617 0.47220 0.47270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.35897603D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 12 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16339 0.55451 0.00000 0.28210 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03804767 RMS(Int)= 0.00087144 Iteration 2 RMS(Cart)= 0.00098733 RMS(Int)= 0.00001445 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62626 -0.00007 -0.00017 -0.00008 -0.00026 2.62600 R2 2.63036 0.00007 0.00013 0.00015 0.00028 2.63064 R3 2.04834 -0.00000 -0.00001 0.00001 0.00000 2.04834 R4 2.63049 0.00005 0.00012 0.00009 0.00022 2.63071 R5 2.04742 0.00000 0.00001 0.00001 0.00002 2.04744 R6 2.62637 -0.00008 -0.00019 -0.00006 -0.00026 2.62611 R7 2.04843 -0.00000 -0.00000 -0.00001 -0.00001 2.04842 R8 2.64332 0.00005 0.00006 0.00014 0.00020 2.64351 R9 2.04866 -0.00004 -0.00011 -0.00000 -0.00011 2.04855 R10 2.63990 -0.00004 0.00019 -0.00051 -0.00032 2.63957 R11 2.86336 -0.00002 0.00007 0.00179 0.00187 2.86523 R12 2.05052 -0.00001 -0.00003 -0.00000 -0.00004 2.05049 R13 2.95871 -0.00031 -0.00268 -0.00016 -0.00283 2.95587 R14 2.06740 0.00007 0.00082 -0.00027 0.00055 2.06795 R15 2.95288 0.00015 0.00172 -0.00016 0.00156 2.95444 R16 2.06401 0.00001 0.00092 -0.00011 0.00081 2.06482 R17 2.06384 0.00008 0.00034 -0.00016 0.00018 2.06402 R18 2.06454 -0.00026 -0.00227 0.00107 -0.00120 2.06334 R19 2.25306 0.00001 0.00025 -0.00021 0.00004 2.25310 R20 2.25503 0.00004 0.00016 -0.00001 0.00015 2.25517 A1 2.09690 -0.00001 -0.00014 0.00002 -0.00011 2.09679 A2 2.09674 -0.00000 0.00004 -0.00004 0.00000 2.09674 A3 2.08954 0.00001 0.00010 0.00001 0.00011 2.08966 A4 2.08207 -0.00000 -0.00012 0.00027 0.00015 2.08222 A5 2.10107 -0.00000 0.00008 -0.00017 -0.00009 2.10098 A6 2.10004 0.00000 0.00004 -0.00010 -0.00006 2.09998 A7 2.10033 0.00002 0.00019 -0.00028 -0.00009 2.10024 A8 2.09436 -0.00001 -0.00005 0.00000 -0.00005 2.09431 A9 2.08849 -0.00001 -0.00014 0.00027 0.00014 2.08863 A10 2.11303 0.00001 0.00014 -0.00018 -0.00004 2.11299 A11 2.07963 -0.00003 -0.00060 0.00094 0.00034 2.07997 A12 2.09050 0.00003 0.00046 -0.00076 -0.00031 2.09020 A13 2.05759 -0.00002 -0.00044 0.00054 0.00010 2.05769 A14 2.12954 0.00007 0.00085 -0.00167 -0.00082 2.12872 A15 2.09604 -0.00005 -0.00043 0.00116 0.00073 2.09677 A16 2.11643 0.00002 0.00037 -0.00038 -0.00002 2.11641 A17 2.08514 -0.00001 -0.00011 0.00012 0.00001 2.08515 A18 2.08162 -0.00001 -0.00025 0.00026 0.00001 2.08163 A19 1.96544 -0.00039 -0.00194 -0.00376 -0.00568 1.95977 A20 1.88961 0.00018 -0.00123 -0.00065 -0.00184 1.88777 A21 2.02586 -0.00005 -0.00157 0.00070 -0.00081 2.02505 A22 1.85563 -0.00018 -0.00459 0.00250 -0.00211 1.85352 A23 1.79162 0.00058 0.01440 0.00140 0.01579 1.80741 A24 1.92785 -0.00016 -0.00528 0.00007 -0.00516 1.92269 A25 1.94318 -0.00012 0.00142 0.00067 0.00210 1.94527 A26 1.91152 -0.00016 -0.00181 0.00133 -0.00048 1.91104 A27 1.95834 0.00000 -0.00290 -0.00048 -0.00338 1.95496 A28 1.88844 0.00005 -0.00323 0.00125 -0.00198 1.88647 A29 1.88371 0.00013 0.00237 -0.00074 0.00163 1.88533 A30 1.87613 0.00011 0.00425 -0.00209 0.00216 1.87829 A31 2.11006 -0.00003 0.00137 0.00059 0.00199 2.11205 A32 2.09475 0.00007 -0.00040 0.00072 0.00035 2.09510 A33 2.07498 -0.00004 -0.00019 -0.00187 -0.00203 2.07295 D1 0.00270 0.00001 0.00017 0.00071 0.00088 0.00358 D2 -3.14002 0.00001 0.00014 -0.00042 -0.00028 -3.14030 D3 -3.14127 0.00001 0.00017 0.00106 0.00123 -3.14005 D4 -0.00081 0.00000 0.00014 -0.00008 0.00006 -0.00074 D5 -0.00240 -0.00001 -0.00042 0.00052 0.00011 -0.00230 D6 3.13693 -0.00000 -0.00027 0.00101 0.00074 3.13767 D7 3.14156 -0.00001 -0.00042 0.00018 -0.00024 3.14132 D8 -0.00230 0.00000 -0.00027 0.00066 0.00040 -0.00190 D9 0.00110 -0.00000 0.00030 -0.00085 -0.00055 0.00055 D10 3.13939 -0.00001 -0.00033 -0.00102 -0.00135 3.13803 D11 -3.13937 0.00001 0.00033 0.00028 0.00061 -3.13876 D12 -0.00108 -0.00001 -0.00030 0.00011 -0.00019 -0.00127 D13 -0.00531 -0.00001 -0.00054 -0.00024 -0.00078 -0.00608 D14 3.12950 -0.00003 -0.00137 -0.00028 -0.00164 3.12785 D15 3.13958 -0.00000 0.00009 -0.00006 0.00002 3.13960 D16 -0.00880 -0.00002 -0.00074 -0.00010 -0.00085 -0.00964 D17 0.00552 0.00001 0.00029 0.00143 0.00172 0.00724 D18 3.14067 -0.00001 -0.00163 0.00577 0.00414 -3.13837 D19 -3.12925 0.00003 0.00113 0.00147 0.00259 -3.12665 D20 0.00591 0.00001 -0.00079 0.00580 0.00501 0.01092 D21 -0.00168 -0.00000 0.00019 -0.00158 -0.00139 -0.00307 D22 -3.14101 -0.00001 0.00004 -0.00206 -0.00202 3.14015 D23 -3.13696 0.00002 0.00205 -0.00581 -0.00375 -3.14072 D24 0.00689 0.00001 0.00190 -0.00630 -0.00439 0.00250 D25 0.99490 0.00033 0.02040 0.03119 0.05162 1.04652 D26 3.04147 0.00000 0.01292 0.03166 0.04457 3.08604 D27 -1.06286 -0.00011 0.00386 0.03173 0.03558 -1.02728 D28 -2.15326 0.00031 0.01844 0.03562 0.05408 -2.09918 D29 -0.10669 -0.00002 0.01096 0.03608 0.04703 -0.05966 D30 2.07216 -0.00013 0.00190 0.03615 0.03805 2.11020 D31 3.00939 -0.00005 0.06405 -0.01028 0.05379 3.06318 D32 0.92162 0.00006 0.06835 -0.01312 0.05524 0.97686 D33 -1.16037 0.00003 0.06608 -0.01109 0.05500 -1.10537 D34 0.94279 0.00006 0.06947 -0.00897 0.06048 1.00327 D35 -1.14498 0.00018 0.07376 -0.01182 0.06193 -1.08305 D36 3.05621 0.00014 0.07149 -0.00978 0.06169 3.11790 D37 -1.08247 0.00006 0.07079 -0.01063 0.06016 -1.02231 D38 3.11294 0.00017 0.07509 -0.01348 0.06161 -3.10863 D39 1.03095 0.00014 0.07282 -0.01145 0.06137 1.09232 D40 0.57467 -0.00006 0.00872 0.00149 0.01023 0.58489 D41 -2.65631 -0.00006 0.02019 -0.00592 0.01429 -2.64202 D42 -1.57674 0.00003 0.00141 0.00479 0.00623 -1.57052 D43 1.47547 0.00003 0.01288 -0.00262 0.01029 1.48576 D44 2.73380 0.00001 0.00168 0.00120 0.00283 2.73663 D45 -0.49718 0.00001 0.01314 -0.00620 0.00690 -0.49028 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.185215 0.001800 NO RMS Displacement 0.038102 0.001200 NO Predicted change in Energy=-4.322948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027880 -0.120367 0.018330 2 6 0 0.023057 -0.002816 1.402960 3 6 0 1.231674 0.140117 2.078821 4 6 0 2.430177 0.165597 1.375864 5 6 0 2.452637 0.041902 -0.017363 6 6 0 1.231525 -0.099189 -0.680715 7 1 0 1.222940 -0.195501 -1.761468 8 6 0 3.748466 0.062861 -0.804318 9 6 0 4.716261 -1.091988 -0.384366 10 1 0 5.610193 -1.112551 -1.012345 11 1 0 4.205738 -2.051803 -0.489670 12 1 0 3.509964 -0.106947 -1.858738 13 1 0 3.359386 0.290645 1.920008 14 1 0 1.240745 0.236049 3.158506 15 1 0 -0.911394 -0.020015 1.951033 16 1 0 -0.905455 -0.230825 -0.521669 17 1 0 5.036034 -1.000097 0.655582 18 5 0 4.623953 1.348963 -0.650200 19 1 0 4.659501 1.948043 0.380037 20 1 0 5.337112 1.696565 -1.541686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389619 0.000000 3 C 2.400540 1.392111 0.000000 4 C 2.774113 2.413156 1.389679 0.000000 5 C 2.430442 2.814636 2.427835 1.398887 0.000000 6 C 1.392075 2.410681 2.769892 2.395077 1.396803 7 H 2.145109 3.389757 3.854936 3.380927 2.147189 8 C 3.814850 4.330712 3.827884 2.549830 1.516216 9 C 4.804906 5.138773 4.441589 3.147397 2.558200 10 H 5.762719 6.187188 5.504172 4.177285 3.506125 11 H 4.630659 5.027446 4.499634 3.398484 2.771288 12 H 3.955815 4.775776 4.555877 3.420945 2.128558 13 H 3.858010 3.388886 2.138934 1.084048 2.153480 14 H 3.385082 2.149828 1.083977 2.144184 3.404779 15 H 2.151197 1.083457 2.152839 3.395787 3.898092 16 H 1.083935 2.149028 3.386364 3.858007 3.406683 17 H 5.124609 5.165568 4.218869 2.944171 2.865756 18 B 4.871319 5.216418 4.518453 3.212155 2.612183 19 H 5.085377 5.133111 4.231366 3.023024 2.943051 20 H 5.824332 6.308567 5.690802 4.393886 3.658096 6 7 8 9 10 6 C 0.000000 7 H 1.085070 0.000000 8 C 2.525180 2.713148 0.000000 9 C 3.635500 3.860491 1.564181 0.000000 10 H 4.506619 4.544245 2.211537 1.092655 0.000000 11 H 3.563024 3.736363 2.186299 1.092231 1.768581 12 H 2.564972 2.290804 1.094312 2.144581 2.477616 13 H 3.382828 4.284159 2.761381 3.010469 3.953958 14 H 3.853841 4.938897 4.692828 5.137591 6.189249 15 H 3.394771 4.285889 5.414160 6.186576 7.246126 16 H 2.146930 2.463415 4.671737 5.688949 6.593321 17 H 4.131782 4.585760 2.217886 1.091875 1.767564 18 B 3.688718 3.897073 1.563421 2.457117 2.676353 19 H 4.131268 4.581570 2.405533 3.135175 3.494249 20 H 4.563097 4.533722 2.395099 3.082349 2.871569 11 12 13 14 15 11 H 0.000000 12 H 2.478086 0.000000 13 H 3.465534 3.802588 0.000000 14 H 5.228254 5.517222 2.454689 0.000000 15 H 6.022477 5.836979 4.282177 2.480980 0.000000 16 H 5.425982 4.615087 4.941922 4.285771 2.481679 17 H 1.762691 3.073827 2.464942 4.711360 6.165279 18 B 3.430143 2.195725 3.053708 5.214491 6.267422 19 H 4.118381 3.249081 2.609364 4.726385 6.113604 20 H 4.054258 2.586822 4.227451 6.403526 7.361357 16 17 18 19 20 16 H 0.000000 17 H 6.105653 0.000000 18 B 5.752095 2.719000 0.000000 19 H 6.043945 2.984834 1.192287 0.000000 20 H 6.612482 3.491507 1.193387 2.053148 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080336 -1.072865 -0.002055 2 6 0 2.594292 0.218018 -0.024680 3 6 0 1.718915 1.300307 -0.006363 4 6 0 0.345609 1.091636 0.034779 5 6 0 -0.187877 -0.201424 0.051356 6 6 0 0.703715 -1.276518 0.034181 7 1 0 0.314060 -2.289118 0.047877 8 6 0 -1.682583 -0.452643 0.092004 9 6 0 -2.421094 0.161422 -1.142577 10 1 0 -3.483377 -0.094402 -1.140758 11 1 0 -1.979909 -0.228802 -2.062387 12 1 0 -1.848384 -1.533098 0.040570 13 1 0 -0.318447 1.948070 0.061453 14 1 0 2.107727 2.312056 -0.020352 15 1 0 3.665016 0.381001 -0.054106 16 1 0 2.749673 -1.925361 -0.014456 17 1 0 -2.335741 1.249588 -1.170857 18 5 0 -2.446896 0.152244 1.314388 19 1 0 -2.103736 1.183678 1.804217 20 1 0 -3.440271 -0.372433 1.716995 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5099572 1.0952167 0.9921090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2582623710 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999684 0.025108 0.000682 0.000912 Ang= 2.88 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401791630 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027331 -0.000001634 0.000003352 2 6 -0.000021537 0.000025237 -0.000014979 3 6 0.000042223 -0.000018247 -0.000005117 4 6 -0.000048713 -0.000012892 -0.000018513 5 6 0.000131819 -0.000021216 -0.000010775 6 6 0.000009723 -0.000062746 -0.000002639 7 1 -0.000002365 -0.000010427 -0.000002208 8 6 -0.000161651 0.000266332 0.000177518 9 6 0.000104326 -0.000048846 0.000169902 10 1 -0.000010172 -0.000010455 -0.000042495 11 1 -0.000020791 0.000007084 -0.000100492 12 1 0.000017699 -0.000031350 -0.000062206 13 1 0.000005797 -0.000004664 0.000017517 14 1 0.000001770 0.000000919 0.000002535 15 1 0.000001558 -0.000005474 0.000004505 16 1 0.000003296 0.000005624 0.000000423 17 1 -0.000081453 0.000049263 -0.000071674 18 5 0.000092192 -0.000154721 -0.000014679 19 1 -0.000013097 0.000052403 -0.000009905 20 1 -0.000023291 -0.000024191 -0.000020070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266332 RMS 0.000067027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159507 RMS 0.000038499 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -5.12D-05 DEPred=-4.32D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 3.6783D-01 6.3591D-01 Trust test= 1.18D+00 RLast= 2.12D-01 DXMaxT set to 3.68D-01 ITU= 1 -1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00198 0.00485 0.01599 0.02088 Eigenvalues --- 0.02156 0.02173 0.02192 0.02204 0.02209 Eigenvalues --- 0.02212 0.02213 0.03073 0.04322 0.05268 Eigenvalues --- 0.05301 0.05539 0.06334 0.13974 0.15230 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16052 0.16098 0.16239 0.16268 0.18633 Eigenvalues --- 0.22000 0.22057 0.23710 0.25015 0.25179 Eigenvalues --- 0.25246 0.26345 0.27254 0.31364 0.34442 Eigenvalues --- 0.34583 0.34660 0.34929 0.35381 0.35516 Eigenvalues --- 0.35520 0.35554 0.35585 0.42347 0.42541 Eigenvalues --- 0.46127 0.46617 0.47229 0.47255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.50910152D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04283 -0.21591 0.25448 -0.36078 0.06034 RFO-DIIS coefs: 0.01574 0.10255 0.10076 Iteration 1 RMS(Cart)= 0.01190143 RMS(Int)= 0.00011706 Iteration 2 RMS(Cart)= 0.00012058 RMS(Int)= 0.00003475 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62600 -0.00001 0.00005 0.00003 0.00008 2.62608 R2 2.63064 0.00002 -0.00002 -0.00005 -0.00007 2.63057 R3 2.04834 -0.00000 0.00000 -0.00001 -0.00001 2.04833 R4 2.63071 0.00002 -0.00004 -0.00000 -0.00004 2.63067 R5 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04743 R6 2.62611 -0.00002 0.00008 -0.00002 0.00006 2.62617 R7 2.04842 0.00000 -0.00000 0.00001 0.00001 2.04843 R8 2.64351 -0.00001 -0.00002 -0.00004 -0.00007 2.64345 R9 2.04855 0.00001 -0.00000 0.00007 0.00007 2.04862 R10 2.63957 0.00002 -0.00000 0.00006 0.00006 2.63963 R11 2.86523 -0.00009 -0.00048 -0.00031 -0.00079 2.86445 R12 2.05049 0.00000 0.00000 0.00002 0.00002 2.05051 R13 2.95587 -0.00001 0.00026 0.00116 0.00142 2.95729 R14 2.06795 0.00006 -0.00028 0.00011 -0.00017 2.06778 R15 2.95444 -0.00008 -0.00048 -0.00055 -0.00103 2.95341 R16 2.06482 0.00002 -0.00048 0.00013 -0.00034 2.06447 R17 2.06402 0.00001 0.00001 -0.00009 -0.00007 2.06394 R18 2.06334 -0.00009 0.00068 -0.00016 0.00053 2.06387 R19 2.25310 0.00002 -0.00007 0.00006 -0.00001 2.25308 R20 2.25517 -0.00001 0.00002 -0.00013 -0.00011 2.25506 A1 2.09679 -0.00001 0.00008 -0.00006 0.00002 2.09680 A2 2.09674 0.00001 -0.00003 0.00004 0.00001 2.09674 A3 2.08966 0.00000 -0.00005 0.00003 -0.00002 2.08964 A4 2.08222 -0.00001 -0.00002 0.00001 -0.00002 2.08220 A5 2.10098 0.00001 -0.00000 0.00002 0.00002 2.10100 A6 2.09998 -0.00000 0.00003 -0.00003 -0.00000 2.09998 A7 2.10024 0.00001 -0.00002 0.00003 0.00001 2.10026 A8 2.09431 -0.00000 0.00001 -0.00000 0.00000 2.09431 A9 2.08863 -0.00001 0.00001 -0.00003 -0.00002 2.08861 A10 2.11299 0.00001 -0.00002 -0.00000 -0.00002 2.11298 A11 2.07997 -0.00002 0.00009 -0.00011 -0.00002 2.07995 A12 2.09020 0.00001 -0.00007 0.00011 0.00004 2.09024 A13 2.05769 -0.00001 0.00007 -0.00004 0.00003 2.05772 A14 2.12872 0.00005 -0.00005 0.00029 0.00024 2.12896 A15 2.09677 -0.00004 -0.00002 -0.00025 -0.00027 2.09650 A16 2.11641 0.00001 -0.00009 0.00007 -0.00002 2.11639 A17 2.08515 -0.00001 0.00003 -0.00004 -0.00002 2.08513 A18 2.08163 -0.00000 0.00006 -0.00003 0.00004 2.08166 A19 1.95977 -0.00008 0.00088 0.00036 0.00135 1.96111 A20 1.88777 -0.00000 0.00095 -0.00025 0.00084 1.88861 A21 2.02505 0.00016 0.00089 0.00091 0.00189 2.02694 A22 1.85352 0.00000 0.00052 0.00016 0.00064 1.85416 A23 1.80741 -0.00005 -0.00637 -0.00063 -0.00705 1.80036 A24 1.92269 -0.00005 0.00262 -0.00062 0.00210 1.92479 A25 1.94527 0.00000 -0.00180 0.00117 -0.00064 1.94463 A26 1.91104 -0.00006 -0.00007 0.00010 0.00002 1.91106 A27 1.95496 -0.00008 0.00202 -0.00104 0.00097 1.95593 A28 1.88647 -0.00000 0.00147 -0.00057 0.00090 1.88737 A29 1.88533 0.00006 -0.00019 -0.00014 -0.00035 1.88498 A30 1.87829 0.00009 -0.00138 0.00046 -0.00091 1.87738 A31 2.11205 0.00007 -0.00115 0.00084 -0.00026 2.11179 A32 2.09510 -0.00008 0.00046 -0.00097 -0.00046 2.09463 A33 2.07295 0.00001 0.00043 0.00013 0.00061 2.07356 D1 0.00358 -0.00001 -0.00016 -0.00043 -0.00058 0.00300 D2 -3.14030 0.00000 0.00035 -0.00013 0.00022 -3.14008 D3 -3.14005 -0.00001 -0.00046 -0.00025 -0.00071 -3.14075 D4 -0.00074 0.00000 0.00005 0.00005 0.00010 -0.00064 D5 -0.00230 -0.00001 -0.00068 0.00033 -0.00035 -0.00265 D6 3.13767 -0.00000 -0.00035 0.00004 -0.00031 3.13736 D7 3.14132 -0.00001 -0.00038 0.00015 -0.00023 3.14110 D8 -0.00190 -0.00000 -0.00005 -0.00013 -0.00019 -0.00209 D9 0.00055 0.00001 0.00048 0.00010 0.00058 0.00113 D10 3.13803 0.00001 0.00052 0.00025 0.00077 3.13880 D11 -3.13876 0.00000 -0.00002 -0.00020 -0.00022 -3.13898 D12 -0.00127 -0.00000 0.00001 -0.00005 -0.00003 -0.00130 D13 -0.00608 -0.00000 0.00002 0.00033 0.00035 -0.00573 D14 3.12785 -0.00000 0.00042 0.00032 0.00074 3.12860 D15 3.13960 0.00000 -0.00002 0.00018 0.00017 3.13977 D16 -0.00964 0.00000 0.00039 0.00017 0.00055 -0.00909 D17 0.00724 -0.00001 -0.00083 -0.00042 -0.00125 0.00599 D18 -3.13837 0.00001 0.00005 -0.00030 -0.00025 -3.13862 D19 -3.12665 -0.00001 -0.00123 -0.00041 -0.00164 -3.12830 D20 0.01092 0.00001 -0.00035 -0.00029 -0.00064 0.01028 D21 -0.00307 0.00002 0.00116 0.00009 0.00125 -0.00182 D22 3.14015 0.00001 0.00083 0.00038 0.00121 3.14136 D23 -3.14072 0.00000 0.00029 -0.00003 0.00026 -3.14045 D24 0.00250 -0.00000 -0.00004 0.00026 0.00023 0.00273 D25 1.04652 0.00002 -0.01479 -0.00003 -0.01476 1.03176 D26 3.08604 -0.00003 -0.01287 0.00023 -0.01267 3.07337 D27 -1.02728 0.00002 -0.00763 -0.00014 -0.00780 -1.03508 D28 -2.09918 0.00004 -0.01389 0.00010 -0.01373 -2.11291 D29 -0.05966 -0.00001 -0.01197 0.00035 -0.01165 -0.07131 D30 2.11020 0.00004 -0.00672 -0.00001 -0.00677 2.10343 D31 3.06318 -0.00006 -0.02104 -0.00025 -0.02129 3.04189 D32 0.97686 -0.00002 -0.02169 -0.00034 -0.02203 0.95484 D33 -1.10537 -0.00004 -0.02119 -0.00033 -0.02151 -1.12688 D34 1.00327 -0.00002 -0.02318 -0.00024 -0.02345 0.97982 D35 -1.08305 0.00002 -0.02382 -0.00034 -0.02418 -1.10724 D36 3.11790 0.00001 -0.02333 -0.00032 -0.02367 3.09423 D37 -1.02231 0.00006 -0.02363 0.00066 -0.02296 -1.04527 D38 -3.10863 0.00010 -0.02427 0.00056 -0.02369 -3.13232 D39 1.09232 0.00008 -0.02378 0.00058 -0.02318 1.06915 D40 0.58489 -0.00007 -0.00775 -0.00011 -0.00786 0.57704 D41 -2.64202 -0.00003 -0.00930 -0.00006 -0.00937 -2.65139 D42 -1.57052 -0.00003 -0.00493 -0.00065 -0.00548 -1.57599 D43 1.48576 0.00001 -0.00648 -0.00061 -0.00698 1.47877 D44 2.73663 0.00001 -0.00317 -0.00027 -0.00354 2.73309 D45 -0.49028 0.00005 -0.00472 -0.00022 -0.00504 -0.49533 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.062609 0.001800 NO RMS Displacement 0.011903 0.001200 NO Predicted change in Energy=-9.089118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025734 -0.113907 0.016986 2 6 0 0.021548 -0.003213 1.402226 3 6 0 1.230791 0.131680 2.078572 4 6 0 2.429269 0.156709 1.375493 5 6 0 2.450959 0.040983 -0.018394 6 6 0 1.229274 -0.093215 -0.682184 7 1 0 1.220162 -0.184424 -1.763389 8 6 0 3.746125 0.061880 -0.805641 9 6 0 4.720660 -1.085948 -0.379285 10 1 0 5.603535 -1.118993 -1.021887 11 1 0 4.207727 -2.047101 -0.456539 12 1 0 3.508737 -0.113922 -1.859234 13 1 0 3.359099 0.274750 1.920215 14 1 0 1.240447 0.221494 3.158784 15 1 0 -0.912830 -0.020266 1.950426 16 1 0 -0.908044 -0.218728 -0.523366 17 1 0 5.058712 -0.974796 0.653267 18 5 0 4.622709 1.346974 -0.654918 19 1 0 4.653646 1.952178 0.371874 20 1 0 5.342132 1.686507 -1.544402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389663 0.000000 3 C 2.400545 1.392088 0.000000 4 C 2.774122 2.413174 1.389710 0.000000 5 C 2.430423 2.814632 2.427819 1.398852 0.000000 6 C 1.392040 2.410699 2.769902 2.395096 1.396832 7 H 2.145079 3.389783 3.854958 3.380960 2.147248 8 C 3.814305 4.330288 3.827592 2.549598 1.515800 9 C 4.810845 5.140793 4.438791 3.142279 2.559641 10 H 5.762059 6.187073 5.504355 4.177418 3.505892 11 H 4.631472 5.015634 4.476162 3.372838 2.763748 12 H 3.956199 4.775968 4.555840 3.420812 2.128751 13 H 3.858064 3.388926 2.138981 1.084085 2.153502 14 H 3.385102 2.149814 1.083982 2.144205 3.404759 15 H 2.151247 1.083455 2.152817 3.395804 3.898087 16 H 1.083932 2.149068 3.386368 3.858014 3.406662 17 H 5.145566 5.184393 4.231874 2.952268 2.878075 18 B 4.870093 5.217809 4.522611 3.217217 2.612905 19 H 5.080573 5.132398 4.235914 3.029656 2.942245 20 H 5.826106 6.312399 5.696187 4.398960 3.659963 6 7 8 9 10 6 C 0.000000 7 H 1.085083 0.000000 8 C 2.524646 2.712644 0.000000 9 C 3.642395 3.870656 1.564930 0.000000 10 H 4.505750 4.542820 2.211605 1.092473 0.000000 11 H 3.569282 3.755393 2.186950 1.092192 1.768978 12 H 2.565507 2.291666 1.094220 2.145656 2.469717 13 H 3.382903 4.284254 2.761411 2.998841 3.954235 14 H 3.853855 4.938923 4.692607 5.132175 6.189624 15 H 3.394785 4.285910 5.413734 6.188654 7.246024 16 H 2.146883 2.463350 4.671157 5.696941 6.592395 17 H 4.150326 4.604279 2.219458 1.092153 1.767418 18 B 3.686501 3.892457 1.562877 2.450445 2.679120 19 H 4.125651 4.573099 2.404862 3.130326 3.503849 20 H 4.563598 4.531995 2.394247 3.070868 2.865691 11 12 13 14 15 11 H 0.000000 12 H 2.488639 0.000000 13 H 3.429303 3.802327 0.000000 14 H 5.198253 5.517078 2.454705 0.000000 15 H 6.010129 5.837168 4.282210 2.480963 0.000000 16 H 5.433096 4.615569 4.941975 4.285795 2.481745 17 H 1.762294 3.075092 2.460733 4.721003 6.184906 18 B 3.425100 2.196709 3.062300 5.220222 6.268919 19 H 4.108449 3.249220 2.624305 4.734137 6.112938 20 H 4.050944 2.588822 4.234270 6.410151 7.365558 16 17 18 19 20 16 H 0.000000 17 H 6.128481 0.000000 18 B 5.749605 2.700382 0.000000 19 H 6.037109 2.968239 1.192280 0.000000 20 H 6.613405 3.463035 1.193329 2.053463 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082252 -1.071739 -0.010291 2 6 0 2.594791 0.219906 -0.021209 3 6 0 1.718138 1.300985 0.004409 4 6 0 0.344983 1.090420 0.041871 5 6 0 -0.186983 -0.203320 0.047822 6 6 0 0.705853 -1.277254 0.022305 7 1 0 0.317347 -2.290393 0.026545 8 6 0 -1.680973 -0.456877 0.084588 9 6 0 -2.423755 0.183282 -1.135035 10 1 0 -3.480842 -0.092221 -1.147766 11 1 0 -1.969527 -0.168372 -2.063959 12 1 0 -1.846548 -1.536028 0.011545 13 1 0 -0.320126 1.945907 0.073662 14 1 0 2.105780 2.313269 -0.001154 15 1 0 3.665359 0.384357 -0.047972 16 1 0 2.752562 -1.923348 -0.029144 17 1 0 -2.359149 1.273503 -1.128614 18 5 0 -2.448263 0.126926 1.314639 19 1 0 -2.103071 1.147232 1.825861 20 1 0 -3.446301 -0.400948 1.701037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5156660 1.0949607 0.9912873 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2659733295 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.006594 -0.000015 -0.000336 Ang= -0.76 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401782362 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032907 0.000020916 0.000030282 2 6 -0.000025468 -0.000015028 -0.000030137 3 6 0.000056833 0.000004157 -0.000009354 4 6 -0.000040068 0.000043682 0.000001444 5 6 0.000135973 -0.000174500 0.000010428 6 6 0.000015102 -0.000019716 -0.000002022 7 1 0.000001410 -0.000003660 0.000005775 8 6 0.000105964 0.000153764 0.000265761 9 6 -0.000018640 -0.000057060 0.000263428 10 1 -0.000009222 0.000024347 -0.000048816 11 1 -0.000032071 -0.000009590 -0.000172578 12 1 0.000019299 -0.000067923 -0.000052668 13 1 -0.000025003 0.000020843 0.000012323 14 1 0.000001533 -0.000001193 0.000000031 15 1 0.000000037 0.000001097 0.000002059 16 1 -0.000000170 0.000005614 0.000002004 17 1 -0.000142749 -0.000013195 -0.000135788 18 5 -0.000018828 0.000065931 -0.000123895 19 1 -0.000003598 0.000025186 0.000000050 20 1 0.000012574 -0.000003673 -0.000018327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265761 RMS 0.000075549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240183 RMS 0.000055559 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= 9.27D-06 DEPred=-9.09D-06 R=-1.02D+00 Trust test=-1.02D+00 RLast= 7.67D-02 DXMaxT set to 1.84D-01 ITU= -1 1 -1 0 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00173 0.00442 0.01650 0.02085 Eigenvalues --- 0.02157 0.02176 0.02193 0.02204 0.02209 Eigenvalues --- 0.02213 0.02215 0.03015 0.04163 0.05219 Eigenvalues --- 0.05297 0.05550 0.06164 0.12912 0.14840 Eigenvalues --- 0.15793 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16078 0.16119 0.16273 0.17869 Eigenvalues --- 0.22000 0.22048 0.23693 0.24977 0.25179 Eigenvalues --- 0.25245 0.26360 0.27004 0.31301 0.34413 Eigenvalues --- 0.34598 0.34670 0.34947 0.35381 0.35516 Eigenvalues --- 0.35520 0.35558 0.35585 0.42342 0.42554 Eigenvalues --- 0.46115 0.46616 0.47229 0.47251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.14519388D-05. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.12446 0.87554 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01900543 RMS(Int)= 0.00022615 Iteration 2 RMS(Cart)= 0.00025464 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62608 -0.00003 -0.00007 -0.00005 -0.00012 2.62596 R2 2.63057 0.00003 0.00006 0.00008 0.00014 2.63071 R3 2.04833 -0.00000 0.00000 -0.00001 -0.00000 2.04833 R4 2.63067 0.00002 0.00004 0.00008 0.00012 2.63078 R5 2.04743 0.00000 0.00000 0.00001 0.00001 2.04744 R6 2.62617 -0.00003 -0.00005 -0.00008 -0.00013 2.62604 R7 2.04843 -0.00000 -0.00001 0.00000 -0.00000 2.04843 R8 2.64345 0.00001 0.00006 0.00002 0.00008 2.64353 R9 2.04862 -0.00001 -0.00006 0.00003 -0.00003 2.04859 R10 2.63963 0.00001 -0.00005 -0.00010 -0.00015 2.63948 R11 2.86445 -0.00006 0.00069 0.00005 0.00074 2.86518 R12 2.05051 -0.00001 -0.00002 0.00001 -0.00001 2.05050 R13 2.95729 -0.00011 -0.00124 -0.00013 -0.00137 2.95592 R14 2.06778 0.00006 0.00015 0.00017 0.00032 2.06810 R15 2.95341 0.00005 0.00090 -0.00028 0.00062 2.95403 R16 2.06447 0.00002 0.00030 0.00010 0.00041 2.06488 R17 2.06394 0.00004 0.00006 0.00004 0.00010 2.06405 R18 2.06387 -0.00017 -0.00046 -0.00018 -0.00064 2.06323 R19 2.25308 0.00001 0.00001 0.00003 0.00004 2.25312 R20 2.25506 0.00002 0.00010 -0.00004 0.00005 2.25512 A1 2.09680 -0.00001 -0.00001 -0.00005 -0.00006 2.09674 A2 2.09674 0.00000 -0.00001 0.00002 0.00001 2.09675 A3 2.08964 0.00000 0.00002 0.00004 0.00005 2.08969 A4 2.08220 -0.00001 0.00002 0.00005 0.00007 2.08227 A5 2.10100 0.00001 -0.00002 -0.00002 -0.00004 2.10096 A6 2.09998 0.00000 0.00000 -0.00003 -0.00003 2.09995 A7 2.10026 0.00001 -0.00001 -0.00002 -0.00004 2.10022 A8 2.09431 -0.00001 -0.00000 -0.00003 -0.00003 2.09428 A9 2.08861 -0.00001 0.00002 0.00005 0.00006 2.08868 A10 2.11298 0.00001 0.00002 -0.00003 -0.00002 2.11296 A11 2.07995 -0.00003 0.00002 0.00014 0.00016 2.08011 A12 2.09024 0.00002 -0.00003 -0.00011 -0.00015 2.09009 A13 2.05772 -0.00003 -0.00003 0.00008 0.00005 2.05777 A14 2.12896 0.00005 -0.00021 -0.00013 -0.00034 2.12862 A15 2.09650 -0.00002 0.00023 0.00006 0.00030 2.09680 A16 2.11639 0.00002 0.00002 -0.00002 -0.00000 2.11639 A17 2.08513 -0.00001 0.00001 -0.00002 -0.00001 2.08513 A18 2.08166 -0.00001 -0.00003 0.00004 0.00001 2.08167 A19 1.96111 -0.00018 -0.00118 -0.00180 -0.00299 1.95812 A20 1.88861 0.00008 -0.00074 0.00003 -0.00071 1.88791 A21 2.02694 0.00003 -0.00165 0.00181 0.00017 2.02711 A22 1.85416 -0.00009 -0.00056 -0.00072 -0.00128 1.85288 A23 1.80036 0.00024 0.00617 0.00120 0.00738 1.80773 A24 1.92479 -0.00009 -0.00184 -0.00074 -0.00257 1.92222 A25 1.94463 -0.00005 0.00056 0.00046 0.00102 1.94565 A26 1.91106 -0.00010 -0.00002 -0.00038 -0.00040 1.91067 A27 1.95593 -0.00003 -0.00085 -0.00100 -0.00186 1.95407 A28 1.88737 0.00002 -0.00079 -0.00022 -0.00100 1.88636 A29 1.88498 0.00008 0.00031 0.00072 0.00103 1.88601 A30 1.87738 0.00009 0.00080 0.00046 0.00126 1.87863 A31 2.11179 0.00003 0.00023 0.00097 0.00120 2.11299 A32 2.09463 -0.00002 0.00041 -0.00047 -0.00006 2.09457 A33 2.07356 -0.00000 -0.00053 -0.00040 -0.00094 2.07263 D1 0.00300 0.00001 0.00051 -0.00033 0.00018 0.00317 D2 -3.14008 0.00000 -0.00019 0.00017 -0.00002 -3.14010 D3 -3.14075 0.00001 0.00062 -0.00031 0.00031 -3.14044 D4 -0.00064 -0.00000 -0.00009 0.00020 0.00011 -0.00053 D5 -0.00265 -0.00001 0.00030 -0.00055 -0.00024 -0.00289 D6 3.13736 -0.00000 0.00027 -0.00006 0.00021 3.13757 D7 3.14110 -0.00000 0.00020 -0.00058 -0.00038 3.14072 D8 -0.00209 0.00000 0.00016 -0.00009 0.00007 -0.00201 D9 0.00113 -0.00000 -0.00051 0.00061 0.00010 0.00122 D10 3.13880 -0.00001 -0.00068 0.00034 -0.00033 3.13847 D11 -3.13898 0.00000 0.00020 0.00010 0.00030 -3.13868 D12 -0.00130 -0.00000 0.00003 -0.00016 -0.00014 -0.00144 D13 -0.00573 -0.00001 -0.00031 -0.00000 -0.00031 -0.00604 D14 3.12860 -0.00001 -0.00065 0.00002 -0.00063 3.12797 D15 3.13977 -0.00000 -0.00014 0.00026 0.00012 3.13989 D16 -0.00909 -0.00001 -0.00048 0.00029 -0.00020 -0.00929 D17 0.00599 0.00001 0.00110 -0.00085 0.00025 0.00623 D18 -3.13862 -0.00001 0.00022 0.00225 0.00247 -3.13615 D19 -3.12830 0.00002 0.00144 -0.00088 0.00056 -3.12774 D20 0.01028 -0.00000 0.00056 0.00222 0.00278 0.01306 D21 -0.00182 -0.00000 -0.00109 0.00113 0.00003 -0.00179 D22 3.14136 -0.00001 -0.00106 0.00064 -0.00042 3.14094 D23 -3.14045 0.00002 -0.00023 -0.00191 -0.00215 3.14059 D24 0.00273 0.00001 -0.00020 -0.00240 -0.00260 0.00013 D25 1.03176 0.00016 0.01292 0.01202 0.02494 1.05670 D26 3.07337 0.00000 0.01109 0.01011 0.02120 3.09457 D27 -1.03508 -0.00004 0.00683 0.01049 0.01731 -1.01776 D28 -2.11291 0.00014 0.01202 0.01519 0.02721 -2.08571 D29 -0.07131 -0.00002 0.01020 0.01328 0.02348 -0.04783 D30 2.10343 -0.00006 0.00593 0.01366 0.01958 2.12302 D31 3.04189 -0.00005 0.01864 0.00916 0.02781 3.06969 D32 0.95484 0.00003 0.01928 0.00939 0.02867 0.98351 D33 -1.12688 0.00000 0.01884 0.00970 0.02854 -1.09834 D34 0.97982 0.00001 0.02053 0.01056 0.03109 1.01091 D35 -1.10724 0.00009 0.02117 0.01079 0.03196 -1.07528 D36 3.09423 0.00006 0.02072 0.01110 0.03183 3.12606 D37 -1.04527 0.00004 0.02010 0.01115 0.03125 -1.01402 D38 -3.13232 0.00012 0.02074 0.01138 0.03211 -3.10020 D39 1.06915 0.00009 0.02029 0.01169 0.03198 1.10113 D40 0.57704 -0.00004 0.00688 -0.00357 0.00332 0.58035 D41 -2.65139 -0.00003 0.00820 -0.00219 0.00602 -2.64537 D42 -1.57599 -0.00000 0.00479 -0.00327 0.00152 -1.57447 D43 1.47877 0.00000 0.00612 -0.00189 0.00422 1.48299 D44 2.73309 0.00001 0.00310 -0.00274 0.00035 2.73345 D45 -0.49533 0.00002 0.00442 -0.00137 0.00305 -0.49228 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.093492 0.001800 NO RMS Displacement 0.019018 0.001200 NO Predicted change in Energy=-1.085155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028807 -0.127508 0.019506 2 6 0 0.023675 -0.004793 1.403667 3 6 0 1.231789 0.145514 2.078908 4 6 0 2.430026 0.173970 1.375684 5 6 0 2.452747 0.046024 -0.017162 6 6 0 1.232308 -0.103635 -0.679776 7 1 0 1.224021 -0.204126 -1.760158 8 6 0 3.748587 0.067295 -0.804040 9 6 0 4.711017 -1.093796 -0.388910 10 1 0 5.608664 -1.111383 -1.011717 11 1 0 4.198372 -2.051128 -0.506012 12 1 0 3.509804 -0.097518 -1.859271 13 1 0 3.358876 0.304648 1.919159 14 1 0 1.240551 0.245113 3.158268 15 1 0 -0.910607 -0.024244 1.951962 16 1 0 -0.904102 -0.244090 -0.519933 17 1 0 5.024071 -1.011545 0.653824 18 5 0 4.629760 1.348702 -0.645496 19 1 0 4.666016 1.946775 0.385317 20 1 0 5.346010 1.694368 -1.535214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389599 0.000000 3 C 2.400593 1.392151 0.000000 4 C 2.774160 2.413144 1.389642 0.000000 5 C 2.430420 2.814556 2.427786 1.398895 0.000000 6 C 1.392114 2.410663 2.769912 2.395101 1.396755 7 H 2.145137 3.389742 3.854963 3.380963 2.147178 8 C 3.814832 4.330605 3.827764 2.549741 1.516190 9 C 4.798293 5.135216 4.441964 3.150230 2.556790 10 H 5.759014 6.184717 5.503525 4.177985 3.505502 11 H 4.621879 5.026178 4.506403 3.408650 2.772045 12 H 3.955762 4.775821 4.556059 3.421194 2.128695 13 H 3.858083 3.388961 2.139005 1.084068 2.153438 14 H 3.385114 2.149852 1.083980 2.144182 3.404763 15 H 2.151173 1.083461 2.152857 3.395764 3.898016 16 H 1.083931 2.149016 3.386414 3.858051 3.406667 17 H 5.112391 5.155557 4.213199 2.942039 2.860137 18 B 4.877519 5.219869 4.518434 3.209983 2.613649 19 H 5.093150 5.137800 4.231631 3.020482 2.945065 20 H 5.831727 6.312798 5.691014 4.391799 3.659576 6 7 8 9 10 6 C 0.000000 7 H 1.085077 0.000000 8 C 2.525138 2.713166 0.000000 9 C 3.628559 3.851101 1.564204 0.000000 10 H 4.503136 4.539645 2.211854 1.092688 0.000000 11 H 3.552529 3.719014 2.186056 1.092247 1.768553 12 H 2.564807 2.290414 1.094392 2.144165 2.480219 13 H 3.382817 4.284137 2.761163 3.018462 3.956857 14 H 3.853865 4.938927 4.692733 5.139969 6.189448 15 H 3.394765 4.285887 5.414057 6.182740 7.243352 16 H 2.146981 2.463466 4.671745 5.680558 6.588640 17 H 4.120710 4.573796 2.217233 1.091816 1.767978 18 B 3.695015 3.905484 1.563204 2.457282 2.672900 19 H 4.138714 4.590944 2.405970 3.137917 3.491793 20 H 4.570244 4.543751 2.394523 3.080761 2.866230 11 12 13 14 15 11 H 0.000000 12 H 2.474274 0.000000 13 H 3.483660 3.802769 0.000000 14 H 5.239120 5.517482 2.454840 0.000000 15 H 6.020927 5.837029 4.282258 2.480969 0.000000 16 H 5.413024 4.614963 4.941991 4.285793 2.481661 17 H 1.762876 3.073125 2.471094 4.708125 6.154699 18 B 3.429927 2.195246 3.046744 5.212798 6.271158 19 H 4.122668 3.248713 2.599590 4.724270 6.118661 20 H 4.050317 2.586024 4.220511 6.401868 7.366090 16 17 18 19 20 16 H 0.000000 17 H 6.091792 0.000000 18 B 5.759895 2.722954 0.000000 19 H 6.053560 2.991982 1.192301 0.000000 20 H 6.622109 3.495354 1.193356 2.052935 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079660 -1.073249 0.005702 2 6 0 2.594162 0.217166 -0.027521 3 6 0 1.719331 1.300046 -0.016278 4 6 0 0.346044 1.092390 0.029180 5 6 0 -0.187976 -0.200259 0.057281 6 6 0 0.702963 -1.275909 0.045899 7 1 0 0.312834 -2.288190 0.067791 8 6 0 -1.682791 -0.450334 0.099969 9 6 0 -2.416669 0.141175 -1.148340 10 1 0 -3.480606 -0.107756 -1.142126 11 1 0 -1.977142 -0.272122 -2.058836 12 1 0 -1.848986 -1.531534 0.067072 13 1 0 -0.317692 1.949257 0.050095 14 1 0 2.108648 2.311446 -0.038965 15 1 0 3.664908 0.379399 -0.060247 16 1 0 2.748565 -1.926138 -0.001469 17 1 0 -2.323578 1.227798 -1.199794 18 5 0 -2.451678 0.175759 1.308449 19 1 0 -2.109067 1.213842 1.784456 20 1 0 -3.447824 -0.340946 1.714415 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5099219 1.0952903 0.9921945 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2684243932 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999921 0.012565 0.000420 0.000463 Ang= 1.44 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401794206 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005378 0.000005710 -0.000007926 2 6 -0.000006115 -0.000019217 0.000009395 3 6 0.000001868 0.000015583 -0.000004437 4 6 -0.000026997 0.000020671 -0.000044816 5 6 0.000128167 -0.000152778 -0.000014297 6 6 -0.000041126 0.000029698 -0.000000517 7 1 0.000000048 -0.000004237 0.000001305 8 6 -0.000185209 0.000208184 0.000107135 9 6 0.000118719 -0.000069551 0.000150283 10 1 0.000005598 -0.000030399 -0.000025953 11 1 0.000004288 0.000013020 -0.000063106 12 1 0.000007163 0.000008302 -0.000038977 13 1 -0.000006199 0.000005856 0.000014363 14 1 0.000002701 -0.000002532 0.000000647 15 1 0.000002487 0.000005663 0.000003231 16 1 0.000001432 0.000001436 -0.000000521 17 1 -0.000031124 0.000033532 -0.000073187 18 5 0.000019931 -0.000051695 0.000011186 19 1 0.000009180 0.000029436 -0.000000891 20 1 0.000000564 -0.000046681 -0.000022916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208184 RMS 0.000057639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106827 RMS 0.000029625 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.18D-05 DEPred=-1.09D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 3.0931D-01 3.2419D-01 Trust test= 1.09D+00 RLast= 1.08D-01 DXMaxT set to 3.09D-01 ITU= 1 -1 1 -1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00171 0.00406 0.01749 0.02087 Eigenvalues --- 0.02157 0.02177 0.02193 0.02204 0.02209 Eigenvalues --- 0.02213 0.02233 0.02994 0.04149 0.05205 Eigenvalues --- 0.05303 0.05515 0.05839 0.12159 0.14246 Eigenvalues --- 0.15689 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16066 0.16123 0.16336 0.18023 Eigenvalues --- 0.22001 0.22047 0.23710 0.24935 0.25182 Eigenvalues --- 0.25242 0.26586 0.26927 0.31127 0.34352 Eigenvalues --- 0.34621 0.34655 0.34952 0.35382 0.35515 Eigenvalues --- 0.35520 0.35569 0.35586 0.42332 0.42576 Eigenvalues --- 0.46122 0.46615 0.47228 0.47252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.46479364D-06. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.50188 -2.00000 -0.13292 0.85877 -0.22772 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00217996 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62596 0.00000 0.00000 0.00001 0.00001 2.62597 R2 2.63071 0.00000 -0.00003 0.00003 0.00000 2.63072 R3 2.04833 -0.00000 0.00001 -0.00001 -0.00000 2.04833 R4 2.63078 -0.00000 -0.00002 0.00001 -0.00001 2.63077 R5 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04745 R6 2.62604 0.00000 0.00004 -0.00003 0.00001 2.62605 R7 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R8 2.64353 -0.00002 0.00003 -0.00009 -0.00006 2.64347 R9 2.04859 0.00000 -0.00002 0.00002 -0.00000 2.04859 R10 2.63948 0.00004 -0.00010 0.00015 0.00005 2.63953 R11 2.86518 -0.00007 -0.00024 -0.00018 -0.00042 2.86476 R12 2.05050 -0.00000 0.00000 0.00001 0.00001 2.05051 R13 2.95592 0.00010 0.00065 0.00014 0.00080 2.95671 R14 2.06810 0.00003 -0.00021 0.00028 0.00007 2.06817 R15 2.95403 -0.00004 -0.00030 -0.00018 -0.00049 2.95354 R16 2.06488 0.00002 -0.00022 0.00019 -0.00003 2.06485 R17 2.06405 -0.00001 0.00000 -0.00003 -0.00002 2.06403 R18 2.06323 -0.00008 0.00036 -0.00044 -0.00007 2.06316 R19 2.25312 0.00001 -0.00007 0.00014 0.00007 2.25319 R20 2.25512 0.00000 -0.00004 0.00002 -0.00002 2.25510 A1 2.09674 -0.00000 0.00002 -0.00004 -0.00001 2.09673 A2 2.09675 0.00000 -0.00005 0.00005 0.00001 2.09676 A3 2.08969 0.00000 0.00002 -0.00002 0.00000 2.08969 A4 2.08227 -0.00001 0.00003 -0.00006 -0.00003 2.08224 A5 2.10096 0.00001 -0.00005 0.00009 0.00004 2.10100 A6 2.09995 0.00000 0.00002 -0.00003 -0.00001 2.09994 A7 2.10022 0.00001 -0.00003 0.00005 0.00002 2.10024 A8 2.09428 -0.00000 -0.00002 0.00000 -0.00002 2.09426 A9 2.08868 -0.00001 0.00005 -0.00006 -0.00001 2.08867 A10 2.11296 0.00002 -0.00007 0.00010 0.00004 2.11300 A11 2.08011 -0.00002 0.00014 -0.00018 -0.00004 2.08007 A12 2.09009 0.00001 -0.00008 0.00007 -0.00000 2.09009 A13 2.05777 -0.00003 0.00011 -0.00018 -0.00007 2.05770 A14 2.12862 0.00004 -0.00006 0.00020 0.00015 2.12876 A15 2.09680 -0.00001 -0.00006 -0.00003 -0.00008 2.09672 A16 2.11639 0.00002 -0.00006 0.00011 0.00005 2.11644 A17 2.08513 -0.00001 0.00003 -0.00007 -0.00004 2.08509 A18 2.08167 -0.00001 0.00003 -0.00004 -0.00001 2.08166 A19 1.95812 0.00000 0.00011 -0.00033 -0.00019 1.95793 A20 1.88791 -0.00002 0.00063 -0.00032 0.00031 1.88822 A21 2.02711 0.00011 0.00087 0.00122 0.00207 2.02917 A22 1.85288 0.00001 0.00001 -0.00037 -0.00035 1.85253 A23 1.80773 -0.00008 -0.00303 0.00095 -0.00208 1.80565 A24 1.92222 -0.00003 0.00128 -0.00128 -0.00002 1.92220 A25 1.94565 0.00003 -0.00023 0.00026 0.00004 1.94569 A26 1.91067 -0.00003 -0.00005 -0.00029 -0.00034 1.91033 A27 1.95407 -0.00004 0.00056 -0.00070 -0.00014 1.95394 A28 1.88636 -0.00002 0.00079 -0.00085 -0.00006 1.88631 A29 1.88601 0.00002 -0.00012 0.00043 0.00030 1.88631 A30 1.87863 0.00005 -0.00097 0.00118 0.00021 1.87884 A31 2.11299 0.00007 -0.00026 0.00098 0.00072 2.11371 A32 2.09457 -0.00009 0.00013 -0.00100 -0.00087 2.09371 A33 2.07263 0.00002 0.00015 -0.00005 0.00010 2.07273 D1 0.00317 0.00001 -0.00013 0.00021 0.00008 0.00325 D2 -3.14010 -0.00000 0.00009 -0.00015 -0.00006 -3.14016 D3 -3.14044 0.00001 -0.00019 0.00032 0.00013 -3.14031 D4 -0.00053 -0.00000 0.00003 -0.00004 -0.00001 -0.00055 D5 -0.00289 0.00000 -0.00012 0.00009 -0.00003 -0.00292 D6 3.13757 -0.00000 0.00002 0.00003 0.00005 3.13761 D7 3.14072 0.00000 -0.00006 -0.00002 -0.00008 3.14064 D8 -0.00201 -0.00000 0.00007 -0.00007 -0.00000 -0.00202 D9 0.00122 -0.00001 0.00010 -0.00017 -0.00007 0.00115 D10 3.13847 -0.00001 0.00019 -0.00023 -0.00004 3.13843 D11 -3.13868 0.00000 -0.00012 0.00019 0.00007 -3.13862 D12 -0.00144 0.00000 -0.00002 0.00013 0.00010 -0.00134 D13 -0.00604 -0.00000 0.00019 -0.00018 0.00002 -0.00602 D14 3.12797 -0.00000 0.00038 -0.00033 0.00005 3.12802 D15 3.13989 -0.00000 0.00009 -0.00011 -0.00002 3.13987 D16 -0.00929 -0.00000 0.00028 -0.00027 0.00001 -0.00927 D17 0.00623 0.00001 -0.00043 0.00046 0.00003 0.00627 D18 -3.13615 -0.00001 0.00033 -0.00058 -0.00025 -3.13640 D19 -3.12774 0.00001 -0.00062 0.00062 0.00000 -3.12773 D20 0.01306 -0.00001 0.00014 -0.00042 -0.00028 0.01278 D21 -0.00179 -0.00001 0.00039 -0.00042 -0.00003 -0.00181 D22 3.14094 -0.00001 0.00026 -0.00036 -0.00010 3.14084 D23 3.14059 0.00001 -0.00036 0.00060 0.00025 3.14083 D24 0.00013 0.00001 -0.00049 0.00066 0.00017 0.00030 D25 1.05670 0.00001 -0.00411 0.00561 0.00150 1.05820 D26 3.09457 0.00001 -0.00362 0.00478 0.00116 3.09573 D27 -1.01776 0.00003 -0.00079 0.00370 0.00291 -1.01485 D28 -2.08571 -0.00001 -0.00333 0.00455 0.00122 -2.08449 D29 -0.04783 -0.00001 -0.00284 0.00371 0.00087 -0.04696 D30 2.12302 0.00001 -0.00001 0.00264 0.00262 2.12564 D31 3.06969 -0.00004 -0.00547 0.00377 -0.00171 3.06798 D32 0.98351 -0.00001 -0.00629 0.00486 -0.00145 0.98206 D33 -1.09834 -0.00003 -0.00540 0.00401 -0.00140 -1.09974 D34 1.01091 -0.00002 -0.00634 0.00456 -0.00177 1.00914 D35 -1.07528 0.00001 -0.00715 0.00565 -0.00150 -1.07678 D36 3.12606 -0.00001 -0.00626 0.00481 -0.00145 3.12460 D37 -1.01402 0.00004 -0.00643 0.00573 -0.00069 -1.01471 D38 -3.10020 0.00007 -0.00724 0.00681 -0.00043 -3.10063 D39 1.10113 0.00005 -0.00635 0.00597 -0.00038 1.10075 D40 0.58035 -0.00001 -0.00547 -0.00052 -0.00601 0.57435 D41 -2.64537 -0.00002 -0.00508 -0.00159 -0.00669 -2.65206 D42 -1.57447 -0.00002 -0.00393 -0.00156 -0.00547 -1.57994 D43 1.48299 -0.00003 -0.00354 -0.00263 -0.00616 1.47683 D44 2.73345 0.00002 -0.00294 -0.00108 -0.00402 2.72943 D45 -0.49228 0.00001 -0.00255 -0.00216 -0.00470 -0.49698 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012271 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-5.548948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028423 -0.128729 0.019831 2 6 0 0.023248 -0.005703 1.403971 3 6 0 1.231285 0.145709 2.079091 4 6 0 2.429478 0.174863 1.375809 5 6 0 2.452293 0.046554 -0.016971 6 6 0 1.231897 -0.104158 -0.679479 7 1 0 1.223615 -0.204859 -1.759846 8 6 0 3.747787 0.068865 -0.803959 9 6 0 4.710584 -1.092854 -0.389857 10 1 0 5.607383 -1.110908 -1.013841 11 1 0 4.197202 -2.049834 -0.506511 12 1 0 3.509193 -0.095282 -1.859376 13 1 0 3.358234 0.306356 1.919245 14 1 0 1.240022 0.245598 3.158425 15 1 0 -0.910985 -0.025631 1.952333 16 1 0 -0.904416 -0.246051 -0.519564 17 1 0 5.024733 -1.010637 0.652510 18 5 0 4.631707 1.347994 -0.644845 19 1 0 4.666208 1.948792 0.384486 20 1 0 5.352504 1.688557 -1.532847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389606 0.000000 3 C 2.400571 1.392144 0.000000 4 C 2.774149 2.413160 1.389648 0.000000 5 C 2.430478 2.814617 2.427791 1.398864 0.000000 6 C 1.392116 2.410662 2.769863 2.395050 1.396782 7 H 2.145118 3.389732 3.854918 3.380921 2.147201 8 C 3.814622 4.330439 3.827619 2.549620 1.515965 9 C 4.797918 5.135255 4.442439 3.150893 2.556790 10 H 5.758293 6.184647 5.504139 4.178841 3.505433 11 H 4.620216 5.024968 4.505819 3.408409 2.771137 12 H 3.955792 4.775905 4.556145 3.421284 2.128758 13 H 3.858071 3.388956 2.138988 1.084067 2.153407 14 H 3.385094 2.149838 1.083982 2.144185 3.404756 15 H 2.151204 1.083461 2.152845 3.395772 3.898078 16 H 1.083928 2.149026 3.386399 3.858037 3.406716 17 H 5.112842 5.156495 4.214560 2.943454 2.860647 18 B 4.879828 5.221881 4.519755 3.210777 2.614921 19 H 5.094911 5.139697 4.233378 3.022004 2.946370 20 H 5.836024 6.316359 5.693059 4.392679 3.661321 6 7 8 9 10 6 C 0.000000 7 H 1.085081 0.000000 8 C 2.524903 2.712948 0.000000 9 C 3.628040 3.850242 1.564625 0.000000 10 H 4.502246 4.538157 2.212242 1.092671 0.000000 11 H 3.550861 3.717123 2.186169 1.092235 1.768495 12 H 2.564822 2.290366 1.094429 2.144290 2.479683 13 H 3.382780 4.284116 2.761159 3.019702 3.958574 14 H 3.853817 4.938884 4.692612 5.140678 6.190457 15 H 3.394782 4.285897 5.413892 6.182787 7.243282 16 H 2.146983 2.463435 4.671514 5.679976 6.587549 17 H 4.120862 4.573536 2.217480 1.091777 1.768124 18 B 3.697114 3.907642 1.562947 2.455399 2.671012 19 H 4.140184 4.592148 2.406247 3.138979 3.493264 20 H 4.573999 4.547996 2.393699 3.074855 2.858555 11 12 13 14 15 11 H 0.000000 12 H 2.474646 0.000000 13 H 3.484221 3.802904 0.000000 14 H 5.238862 5.517578 2.454807 0.000000 15 H 6.019708 5.837118 4.282235 2.480938 0.000000 16 H 5.411128 4.614950 4.941975 4.285782 2.481713 17 H 1.762970 3.073159 2.473118 4.709753 6.155690 18 B 3.428289 2.195033 3.046523 5.213796 6.273245 19 H 4.123451 3.248360 2.600746 4.725924 6.120586 20 H 4.045201 2.585826 4.219542 6.403333 7.369953 16 17 18 19 20 16 H 0.000000 17 H 6.092056 0.000000 18 B 5.762406 2.720430 0.000000 19 H 6.055286 2.993092 1.192338 0.000000 20 H 6.627103 3.488390 1.193348 2.053020 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079964 -1.073195 0.006940 2 6 0 2.594476 0.217179 -0.027939 3 6 0 1.719634 1.300051 -0.017702 4 6 0 0.346350 1.092454 0.028311 5 6 0 -0.187709 -0.200109 0.058005 6 6 0 0.703268 -1.275773 0.047679 7 1 0 0.313158 -2.288036 0.070910 8 6 0 -1.682258 -0.450250 0.101637 9 6 0 -2.416419 0.138265 -1.148447 10 1 0 -3.479995 -0.112137 -1.142484 11 1 0 -1.975707 -0.276350 -2.057757 12 1 0 -1.848663 -1.531525 0.071156 13 1 0 -0.317346 1.949370 0.048377 14 1 0 2.108946 2.311426 -0.041646 15 1 0 3.665213 0.379404 -0.061034 16 1 0 2.748849 -1.926104 0.000688 17 1 0 -2.324490 1.224860 -1.201730 18 5 0 -2.453922 0.179084 1.306326 19 1 0 -2.110441 1.216302 1.783686 20 1 0 -3.453758 -0.334362 1.707299 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5118949 1.0950339 0.9918457 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2632149981 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000837 0.000116 -0.000016 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) = -336.401795121 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003042 0.000002553 -0.000005857 2 6 -0.000001141 -0.000008028 0.000005944 3 6 0.000000484 0.000006790 0.000001484 4 6 -0.000013186 0.000011653 -0.000030631 5 6 0.000060542 -0.000075597 -0.000029123 6 6 -0.000039317 0.000018605 0.000006246 7 1 0.000001212 -0.000003100 0.000002478 8 6 -0.000050366 0.000074302 0.000069207 9 6 0.000039266 -0.000051137 0.000076000 10 1 0.000007036 -0.000014661 -0.000010629 11 1 0.000006633 0.000009425 -0.000034213 12 1 0.000002760 0.000008749 -0.000019169 13 1 0.000001029 0.000010159 0.000016640 14 1 0.000003895 -0.000001094 -0.000000344 15 1 0.000001815 0.000002431 0.000000878 16 1 0.000000214 -0.000000113 -0.000001296 17 1 -0.000019000 0.000007181 -0.000047423 18 5 -0.000011336 0.000021911 0.000033659 19 1 0.000007529 0.000011340 -0.000012426 20 1 -0.000001110 -0.000031369 -0.000021425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076000 RMS 0.000027427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067831 RMS 0.000015437 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -9.15D-07 DEPred=-5.55D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.53D-02 DXMaxT set to 3.09D-01 ITU= 0 1 -1 1 -1 0 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00169 0.00331 0.01765 0.02092 Eigenvalues --- 0.02158 0.02180 0.02195 0.02203 0.02209 Eigenvalues --- 0.02213 0.02250 0.03126 0.04342 0.05011 Eigenvalues --- 0.05232 0.05319 0.05594 0.11228 0.14014 Eigenvalues --- 0.15576 0.15990 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16073 0.16137 0.16548 0.17839 Eigenvalues --- 0.22000 0.22045 0.23603 0.25037 0.25189 Eigenvalues --- 0.25264 0.26402 0.26994 0.30988 0.34241 Eigenvalues --- 0.34572 0.34656 0.34914 0.35382 0.35516 Eigenvalues --- 0.35521 0.35563 0.35586 0.42313 0.42562 Eigenvalues --- 0.46064 0.46614 0.47245 0.47256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.00758791D-06. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82018 -1.31545 1.01024 0.07376 -0.58874 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00789232 RMS(Int)= 0.00002254 Iteration 2 RMS(Cart)= 0.00002989 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62597 0.00000 -0.00004 0.00002 -0.00001 2.62596 R2 2.63072 -0.00001 0.00006 -0.00004 0.00002 2.63074 R3 2.04833 0.00000 -0.00000 0.00000 -0.00000 2.04833 R4 2.63077 -0.00000 0.00004 -0.00001 0.00002 2.63080 R5 2.04745 -0.00000 0.00000 -0.00001 -0.00000 2.04744 R6 2.62605 -0.00000 -0.00005 0.00001 -0.00003 2.62602 R7 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R8 2.64347 -0.00001 -0.00001 -0.00002 -0.00002 2.64344 R9 2.04859 0.00001 -0.00001 0.00008 0.00007 2.04866 R10 2.63953 0.00003 -0.00005 0.00008 0.00003 2.63957 R11 2.86476 -0.00003 -0.00002 -0.00013 -0.00015 2.86461 R12 2.05051 -0.00000 0.00000 -0.00001 -0.00000 2.05050 R13 2.95671 0.00005 0.00039 0.00012 0.00051 2.95723 R14 2.06817 0.00002 0.00013 0.00003 0.00016 2.06834 R15 2.95354 -0.00000 -0.00031 0.00004 -0.00027 2.95327 R16 2.06485 0.00001 0.00007 0.00004 0.00011 2.06496 R17 2.06403 -0.00001 -0.00000 -0.00004 -0.00004 2.06398 R18 2.06316 -0.00005 -0.00018 -0.00008 -0.00026 2.06290 R19 2.25319 -0.00000 0.00005 -0.00007 -0.00002 2.25318 R20 2.25510 0.00001 -0.00001 0.00002 0.00001 2.25511 A1 2.09673 -0.00000 -0.00004 0.00001 -0.00003 2.09670 A2 2.09676 0.00000 0.00001 0.00002 0.00003 2.09679 A3 2.08969 -0.00000 0.00003 -0.00003 0.00000 2.08969 A4 2.08224 -0.00000 0.00002 -0.00001 0.00001 2.08225 A5 2.10100 0.00000 0.00001 0.00001 0.00002 2.10102 A6 2.09994 0.00000 -0.00003 -0.00000 -0.00003 2.09991 A7 2.10024 0.00000 -0.00001 -0.00000 -0.00001 2.10023 A8 2.09426 0.00000 -0.00003 0.00004 0.00001 2.09427 A9 2.08867 -0.00001 0.00003 -0.00003 0.00000 2.08867 A10 2.11300 0.00001 0.00001 0.00004 0.00005 2.11305 A11 2.08007 -0.00002 0.00008 -0.00011 -0.00003 2.08004 A12 2.09009 0.00001 -0.00009 0.00008 -0.00001 2.09007 A13 2.05770 -0.00002 -0.00000 -0.00005 -0.00005 2.05765 A14 2.12876 -0.00000 -0.00007 -0.00013 -0.00021 2.12856 A15 2.09672 0.00002 0.00008 0.00019 0.00026 2.09698 A16 2.11644 0.00001 0.00002 0.00002 0.00004 2.11647 A17 2.08509 -0.00000 -0.00003 0.00001 -0.00003 2.08506 A18 2.08166 -0.00001 0.00001 -0.00003 -0.00001 2.08165 A19 1.95793 -0.00000 -0.00133 0.00020 -0.00115 1.95679 A20 1.88822 -0.00000 -0.00004 0.00004 -0.00001 1.88821 A21 2.02917 0.00002 0.00211 -0.00013 0.00198 2.03116 A22 1.85253 -0.00001 -0.00057 -0.00003 -0.00060 1.85193 A23 1.80565 0.00000 0.00031 0.00014 0.00046 1.80611 A24 1.92220 -0.00002 -0.00070 -0.00022 -0.00092 1.92128 A25 1.94569 0.00001 0.00043 0.00006 0.00049 1.94618 A26 1.91033 -0.00001 -0.00035 -0.00000 -0.00035 1.90998 A27 1.95394 -0.00001 -0.00068 -0.00005 -0.00073 1.95321 A28 1.88631 -0.00001 -0.00025 -0.00011 -0.00036 1.88595 A29 1.88631 0.00000 0.00052 -0.00003 0.00049 1.88680 A30 1.87884 0.00002 0.00035 0.00012 0.00047 1.87931 A31 2.11371 0.00005 0.00104 0.00036 0.00140 2.11511 A32 2.09371 -0.00007 -0.00072 -0.00051 -0.00122 2.09248 A33 2.07273 0.00001 -0.00034 0.00017 -0.00017 2.07256 D1 0.00325 0.00000 0.00020 -0.00009 0.00011 0.00336 D2 -3.14016 -0.00000 -0.00009 -0.00003 -0.00012 -3.14029 D3 -3.14031 0.00000 0.00031 -0.00009 0.00022 -3.14009 D4 -0.00055 -0.00000 0.00002 -0.00003 -0.00001 -0.00055 D5 -0.00292 0.00000 -0.00002 0.00010 0.00008 -0.00284 D6 3.13761 -0.00000 0.00021 -0.00014 0.00007 3.13768 D7 3.14064 0.00000 -0.00013 0.00010 -0.00004 3.14060 D8 -0.00202 -0.00000 0.00010 -0.00015 -0.00004 -0.00206 D9 0.00115 -0.00000 -0.00013 0.00003 -0.00010 0.00105 D10 3.13843 -0.00000 -0.00027 0.00004 -0.00023 3.13820 D11 -3.13862 0.00000 0.00015 -0.00002 0.00013 -3.13848 D12 -0.00134 0.00000 0.00002 -0.00002 0.00000 -0.00133 D13 -0.00602 -0.00000 -0.00011 0.00001 -0.00009 -0.00612 D14 3.12802 -0.00000 -0.00024 -0.00005 -0.00029 3.12773 D15 3.13987 -0.00000 0.00003 0.00001 0.00003 3.13990 D16 -0.00927 -0.00000 -0.00011 -0.00006 -0.00016 -0.00944 D17 0.00627 0.00001 0.00028 -0.00000 0.00027 0.00654 D18 -3.13640 -0.00001 0.00088 -0.00007 0.00081 -3.13559 D19 -3.12773 0.00001 0.00041 0.00006 0.00047 -3.12726 D20 0.01278 -0.00000 0.00101 -0.00001 0.00101 0.01379 D21 -0.00181 -0.00001 -0.00021 -0.00005 -0.00026 -0.00208 D22 3.14084 -0.00000 -0.00045 0.00019 -0.00026 3.14058 D23 3.14083 0.00001 -0.00081 0.00002 -0.00079 3.14004 D24 0.00030 0.00001 -0.00104 0.00026 -0.00078 -0.00048 D25 1.05820 0.00003 0.01167 0.00012 0.01178 1.06998 D26 3.09573 0.00001 0.01016 0.00022 0.01039 3.10612 D27 -1.01485 0.00000 0.01075 -0.00014 0.01061 -1.00424 D28 -2.08449 0.00001 0.01229 0.00005 0.01233 -2.07216 D29 -0.04696 -0.00000 0.01078 0.00015 0.01094 -0.03602 D30 2.12564 -0.00001 0.01137 -0.00021 0.01116 2.13681 D31 3.06798 -0.00002 0.00553 -0.00003 0.00551 3.07349 D32 0.98206 -0.00000 0.00579 0.00007 0.00587 0.98793 D33 -1.09974 -0.00001 0.00602 -0.00005 0.00597 -1.09376 D34 1.00914 -0.00001 0.00668 -0.00017 0.00651 1.01565 D35 -1.07678 0.00001 0.00694 -0.00007 0.00688 -1.06990 D36 3.12460 -0.00000 0.00717 -0.00019 0.00698 3.13158 D37 -1.01471 0.00001 0.00755 0.00003 0.00758 -1.00713 D38 -3.10063 0.00003 0.00782 0.00013 0.00795 -3.09268 D39 1.10075 0.00002 0.00805 0.00000 0.00805 1.10880 D40 0.57435 0.00000 -0.00460 -0.00002 -0.00461 0.56974 D41 -2.65206 -0.00000 -0.00488 0.00036 -0.00452 -2.65658 D42 -1.57994 -0.00001 -0.00439 -0.00030 -0.00471 -1.58465 D43 1.47683 -0.00001 -0.00468 0.00007 -0.00462 1.47222 D44 2.72943 0.00000 -0.00362 -0.00025 -0.00387 2.72555 D45 -0.49698 -0.00000 -0.00391 0.00013 -0.00378 -0.50076 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.031707 0.001800 NO RMS Displacement 0.007894 0.001200 NO Predicted change in Energy=-3.655922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029164 -0.135632 0.021061 2 6 0 0.023581 -0.007411 1.404720 3 6 0 1.231039 0.151536 2.079170 4 6 0 2.429043 0.182867 1.375693 5 6 0 2.452365 0.049175 -0.016559 6 6 0 1.232515 -0.108851 -0.678404 7 1 0 1.224567 -0.213592 -1.758388 8 6 0 3.747915 0.072746 -0.803265 9 6 0 4.706416 -1.094943 -0.395000 10 1 0 5.606423 -1.109689 -1.014540 11 1 0 4.191424 -2.049539 -0.523289 12 1 0 3.509064 -0.085678 -1.859588 13 1 0 3.357277 0.320522 1.918563 14 1 0 1.239428 0.255742 3.158099 15 1 0 -0.910526 -0.028912 1.953235 16 1 0 -0.903223 -0.258633 -0.517850 17 1 0 5.014823 -1.022462 0.649658 18 5 0 4.636585 1.347807 -0.639440 19 1 0 4.671558 1.947884 0.390286 20 1 0 5.360956 1.685706 -1.525560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389598 0.000000 3 C 2.400579 1.392157 0.000000 4 C 2.774146 2.413150 1.389632 0.000000 5 C 2.430529 2.814645 2.427797 1.398850 0.000000 6 C 1.392129 2.410646 2.769841 2.395014 1.396798 7 H 2.145112 3.389709 3.854895 3.380888 2.147208 8 C 3.814715 4.330391 3.827442 2.549394 1.515887 9 C 4.792711 5.133290 4.444489 3.155088 2.555968 10 H 5.755613 6.183523 5.505063 4.180868 3.505284 11 H 4.613433 5.025775 4.514577 3.419906 2.772310 12 H 3.955887 4.776026 4.556258 3.421345 2.128745 13 H 3.858099 3.388968 2.138981 1.084102 2.153414 14 H 3.385102 2.149853 1.083981 2.144170 3.404752 15 H 2.151209 1.083461 2.152840 3.395751 3.898105 16 H 1.083928 2.149036 3.386418 3.858033 3.406759 17 H 5.102783 5.149072 4.211745 2.943841 2.856298 18 B 4.885201 5.224463 4.518811 3.207973 2.616342 19 H 5.101882 5.143535 4.232774 3.019138 2.948803 20 H 5.842715 6.319870 5.692449 4.389978 3.662679 6 7 8 9 10 6 C 0.000000 7 H 1.085080 0.000000 8 C 2.525036 2.713214 0.000000 9 C 3.622249 3.841729 1.564898 0.000000 10 H 4.499526 4.533978 2.212881 1.092730 0.000000 11 H 3.541959 3.701136 2.186134 1.092213 1.768295 12 H 2.564841 2.290312 1.094516 2.144129 2.482261 13 H 3.382782 4.284121 2.760859 3.029239 3.963238 14 H 3.853794 4.938860 4.692377 5.144790 6.192411 15 H 3.394781 4.285892 5.413843 6.180669 7.241988 16 H 2.146995 2.463423 4.671655 5.672967 6.583805 17 H 4.111482 4.562783 2.217097 1.091639 1.768375 18 B 3.702846 3.915595 1.562803 2.455943 2.668440 19 H 4.147202 4.601144 2.407036 3.142720 3.492315 20 H 4.580626 4.557549 2.392749 3.072230 2.852302 11 12 13 14 15 11 H 0.000000 12 H 2.471449 0.000000 13 H 3.503660 3.802954 0.000000 14 H 5.251782 5.517698 2.454777 0.000000 15 H 6.020465 5.837261 4.282225 2.480932 0.000000 16 H 5.400259 4.615024 4.942003 4.285806 2.481751 17 H 1.763144 3.072651 2.482173 4.709532 6.147862 18 B 3.428355 2.194298 3.038967 5.211006 6.275967 19 H 4.128503 3.247876 2.590613 4.722675 6.124557 20 H 4.040347 2.584352 4.211940 6.400660 7.373833 16 17 18 19 20 16 H 0.000000 17 H 6.080277 0.000000 18 B 5.769308 2.724520 0.000000 19 H 6.063960 3.001343 1.192330 0.000000 20 H 6.635953 3.490780 1.193355 2.052917 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079425 -1.073494 0.014972 2 6 0 2.594516 0.216287 -0.031153 3 6 0 1.720233 1.299671 -0.028048 4 6 0 0.346942 1.093149 0.021930 5 6 0 -0.187766 -0.198830 0.062689 6 6 0 0.702681 -1.274998 0.059632 7 1 0 0.312108 -2.286839 0.091729 8 6 0 -1.682379 -0.447484 0.109777 9 6 0 -2.413638 0.117134 -1.153303 10 1 0 -3.478659 -0.127136 -1.142261 11 1 0 -1.975258 -0.320408 -2.052919 12 1 0 -1.849231 -1.529154 0.099082 13 1 0 -0.316277 1.950588 0.036577 14 1 0 2.110009 2.310627 -0.060567 15 1 0 3.665276 0.377720 -0.067221 16 1 0 2.747855 -1.926783 0.014583 17 1 0 -2.315087 1.201587 -1.230285 18 5 0 -2.457306 0.203245 1.300741 19 1 0 -2.114117 1.246932 1.763978 20 1 0 -3.460173 -0.301964 1.704618 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5117107 1.0949618 0.9917819 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2570738834 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 0.006177 0.000274 0.000115 Ang= 0.71 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401795620 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014178 0.000001468 -0.000011803 2 6 0.000007706 0.000000602 0.000015767 3 6 -0.000020954 0.000000626 0.000003354 4 6 0.000012803 -0.000005216 -0.000007235 5 6 0.000009598 0.000010760 -0.000005449 6 6 -0.000018310 0.000003267 0.000007992 7 1 0.000001619 0.000000927 -0.000002409 8 6 -0.000034504 -0.000031574 -0.000023284 9 6 0.000010018 -0.000006515 -0.000025991 10 1 -0.000003896 0.000001165 0.000004827 11 1 0.000002332 0.000001547 0.000016198 12 1 0.000006542 0.000016911 0.000000185 13 1 -0.000006980 -0.000004294 -0.000002679 14 1 0.000001649 -0.000000337 0.000000163 15 1 -0.000000282 0.000000437 -0.000000589 16 1 -0.000000244 0.000000174 -0.000000086 17 1 0.000018435 -0.000000652 0.000011336 18 5 0.000001076 0.000021250 0.000039880 19 1 -0.000000526 0.000003434 -0.000008956 20 1 -0.000000258 -0.000013980 -0.000011219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039880 RMS 0.000012377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029963 RMS 0.000007515 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -4.99D-07 DEPred=-3.66D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.62D-02 DXMaxT set to 3.09D-01 ITU= 0 0 1 -1 1 -1 0 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00171 0.00335 0.01751 0.02098 Eigenvalues --- 0.02158 0.02178 0.02196 0.02203 0.02209 Eigenvalues --- 0.02213 0.02254 0.03042 0.04156 0.04967 Eigenvalues --- 0.05223 0.05318 0.05610 0.11116 0.13753 Eigenvalues --- 0.15555 0.15991 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16071 0.16152 0.16617 0.17813 Eigenvalues --- 0.22000 0.22048 0.23561 0.25049 0.25188 Eigenvalues --- 0.25275 0.26434 0.27027 0.30990 0.34228 Eigenvalues --- 0.34557 0.34661 0.34914 0.35383 0.35516 Eigenvalues --- 0.35521 0.35563 0.35586 0.42318 0.42540 Eigenvalues --- 0.46026 0.46613 0.47250 0.47278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.54424464D-07. 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. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68663 0.64760 -0.40292 0.01463 0.05406 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00294313 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62596 0.00001 0.00001 0.00001 0.00002 2.62598 R2 2.63074 -0.00001 -0.00001 -0.00002 -0.00003 2.63071 R3 2.04833 0.00000 -0.00000 0.00000 0.00000 2.04833 R4 2.63080 -0.00001 -0.00002 -0.00001 -0.00003 2.63076 R5 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R6 2.62602 0.00001 0.00002 0.00001 0.00003 2.62605 R7 2.04843 -0.00000 0.00000 -0.00000 0.00000 2.04843 R8 2.64344 -0.00000 -0.00001 0.00000 -0.00001 2.64343 R9 2.04866 -0.00001 -0.00002 0.00000 -0.00002 2.04864 R10 2.63957 0.00000 0.00001 0.00002 0.00003 2.63960 R11 2.86461 -0.00000 -0.00010 0.00000 -0.00010 2.86451 R12 2.05050 0.00000 0.00000 0.00000 0.00001 2.05051 R13 2.95723 0.00002 0.00012 -0.00002 0.00010 2.95733 R14 2.06834 -0.00000 -0.00004 0.00001 -0.00003 2.06830 R15 2.95327 0.00001 -0.00006 0.00009 0.00003 2.95330 R16 2.06496 -0.00001 -0.00006 0.00000 -0.00005 2.06491 R17 2.06398 -0.00000 0.00000 -0.00001 -0.00001 2.06398 R18 2.06290 0.00002 0.00007 -0.00001 0.00006 2.06296 R19 2.25318 -0.00001 0.00003 -0.00004 -0.00001 2.25316 R20 2.25511 0.00000 -0.00001 0.00002 0.00002 2.25513 A1 2.09670 0.00000 0.00001 0.00001 0.00002 2.09672 A2 2.09679 -0.00000 -0.00001 0.00000 -0.00001 2.09679 A3 2.08969 -0.00000 -0.00000 -0.00001 -0.00001 2.08968 A4 2.08225 -0.00000 -0.00002 -0.00001 -0.00002 2.08223 A5 2.10102 0.00000 0.00001 -0.00000 0.00001 2.10103 A6 2.09991 0.00000 0.00001 0.00001 0.00002 2.09993 A7 2.10023 -0.00000 0.00001 -0.00001 0.00001 2.10024 A8 2.09427 0.00000 -0.00001 0.00002 0.00001 2.09429 A9 2.08867 -0.00000 -0.00001 -0.00001 -0.00002 2.08865 A10 2.11305 0.00000 0.00000 0.00002 0.00002 2.11306 A11 2.08004 -0.00000 -0.00001 -0.00004 -0.00005 2.07998 A12 2.09007 -0.00000 0.00001 0.00003 0.00004 2.09011 A13 2.05765 -0.00001 -0.00001 -0.00002 -0.00003 2.05762 A14 2.12856 0.00000 0.00012 -0.00004 0.00009 2.12865 A15 2.09698 0.00000 -0.00011 0.00006 -0.00006 2.09692 A16 2.11647 0.00000 0.00001 0.00001 0.00001 2.11649 A17 2.08506 0.00000 -0.00000 0.00001 0.00001 2.08507 A18 2.08165 -0.00000 -0.00000 -0.00002 -0.00002 2.08163 A19 1.95679 0.00002 0.00043 0.00008 0.00051 1.95729 A20 1.88821 -0.00000 0.00011 -0.00003 0.00008 1.88829 A21 2.03116 -0.00000 -0.00004 -0.00017 -0.00021 2.03094 A22 1.85193 0.00001 0.00012 0.00000 0.00013 1.85206 A23 1.80611 -0.00002 -0.00096 0.00033 -0.00063 1.80548 A24 1.92128 -0.00000 0.00035 -0.00020 0.00014 1.92142 A25 1.94618 -0.00000 -0.00018 -0.00002 -0.00019 1.94598 A26 1.90998 0.00001 0.00002 0.00004 0.00006 1.91004 A27 1.95321 0.00001 0.00026 0.00002 0.00028 1.95349 A28 1.88595 0.00000 0.00011 -0.00002 0.00010 1.88605 A29 1.88680 -0.00001 -0.00011 -0.00004 -0.00015 1.88665 A30 1.87931 -0.00001 -0.00011 0.00002 -0.00010 1.87921 A31 2.11511 0.00002 -0.00027 0.00015 -0.00011 2.11500 A32 2.09248 -0.00003 0.00012 -0.00019 -0.00007 2.09241 A33 2.07256 0.00001 0.00012 0.00005 0.00017 2.07273 D1 0.00336 -0.00000 0.00001 -0.00004 -0.00003 0.00334 D2 -3.14029 -0.00000 0.00001 0.00001 0.00001 -3.14028 D3 -3.14009 0.00000 -0.00001 -0.00004 -0.00005 -3.14014 D4 -0.00055 -0.00000 -0.00001 0.00000 -0.00001 -0.00057 D5 -0.00284 -0.00000 0.00000 -0.00002 -0.00002 -0.00286 D6 3.13768 0.00000 -0.00000 -0.00001 -0.00001 3.13767 D7 3.14060 -0.00000 0.00002 -0.00002 0.00000 3.14061 D8 -0.00206 0.00000 0.00002 -0.00001 0.00001 -0.00205 D9 0.00105 0.00000 -0.00003 0.00005 0.00002 0.00107 D10 3.13820 0.00000 0.00004 0.00002 0.00006 3.13826 D11 -3.13848 0.00000 -0.00003 0.00001 -0.00002 -3.13850 D12 -0.00133 0.00000 0.00004 -0.00003 0.00002 -0.00132 D13 -0.00612 0.00000 0.00004 -0.00000 0.00003 -0.00608 D14 3.12773 0.00000 0.00011 -0.00005 0.00005 3.12778 D15 3.13990 0.00000 -0.00003 0.00003 -0.00000 3.13990 D16 -0.00944 0.00000 0.00004 -0.00002 0.00002 -0.00942 D17 0.00654 -0.00000 -0.00002 -0.00005 -0.00008 0.00646 D18 -3.13559 -0.00000 -0.00049 -0.00002 -0.00051 -3.13610 D19 -3.12726 -0.00000 -0.00009 -0.00000 -0.00010 -3.12736 D20 0.01379 -0.00000 -0.00056 0.00003 -0.00053 0.01326 D21 -0.00208 0.00000 0.00000 0.00007 0.00007 -0.00201 D22 3.14058 -0.00000 0.00001 0.00006 0.00006 3.14065 D23 3.14004 0.00000 0.00046 0.00003 0.00050 3.14054 D24 -0.00048 0.00000 0.00047 0.00002 0.00049 0.00001 D25 1.06998 -0.00001 -0.00410 0.00008 -0.00403 1.06596 D26 3.10612 0.00000 -0.00364 0.00011 -0.00353 3.10259 D27 -1.00424 -0.00000 -0.00312 -0.00031 -0.00343 -1.00767 D28 -2.07216 -0.00002 -0.00458 0.00011 -0.00447 -2.07663 D29 -0.03602 0.00000 -0.00412 0.00015 -0.00397 -0.03999 D30 2.13681 -0.00000 -0.00360 -0.00027 -0.00387 2.13293 D31 3.07349 0.00000 -0.00306 -0.00002 -0.00308 3.07041 D32 0.98793 -0.00000 -0.00310 -0.00001 -0.00311 0.98482 D33 -1.09376 -0.00000 -0.00314 -0.00007 -0.00321 -1.09697 D34 1.01565 -0.00001 -0.00350 -0.00003 -0.00353 1.01212 D35 -1.06990 -0.00001 -0.00354 -0.00003 -0.00357 -1.07347 D36 3.13158 -0.00001 -0.00358 -0.00009 -0.00366 3.12792 D37 -1.00713 -0.00000 -0.00351 0.00005 -0.00347 -1.01060 D38 -3.09268 -0.00001 -0.00356 0.00005 -0.00350 -3.09619 D39 1.10880 -0.00001 -0.00359 -0.00001 -0.00360 1.10520 D40 0.56974 0.00000 -0.00037 0.00002 -0.00034 0.56939 D41 -2.65658 0.00000 -0.00073 0.00022 -0.00051 -2.65709 D42 -1.58465 -0.00001 -0.00016 -0.00023 -0.00039 -1.58504 D43 1.47222 -0.00001 -0.00052 -0.00003 -0.00055 1.47166 D44 2.72555 -0.00000 0.00004 -0.00031 -0.00028 2.72528 D45 -0.50076 -0.00000 -0.00033 -0.00012 -0.00044 -0.50120 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012440 0.001800 NO RMS Displacement 0.002943 0.001200 NO Predicted change in Energy=-1.769768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028749 -0.133210 0.020660 2 6 0 0.023278 -0.006944 1.404512 3 6 0 1.230931 0.149272 2.079217 4 6 0 2.429019 0.179865 1.375819 5 6 0 2.452220 0.048179 -0.016620 6 6 0 1.232146 -0.107173 -0.678719 7 1 0 1.224091 -0.210384 -1.758852 8 6 0 3.747682 0.071629 -0.803373 9 6 0 4.708064 -1.093960 -0.393322 10 1 0 5.606366 -1.110212 -1.015246 11 1 0 4.193424 -2.049388 -0.516706 12 1 0 3.509030 -0.088643 -1.859443 13 1 0 3.357399 0.315339 1.918969 14 1 0 1.239455 0.251884 3.158297 15 1 0 -0.910883 -0.027889 1.952955 16 1 0 -0.903787 -0.254125 -0.518467 17 1 0 5.019430 -1.017621 0.650215 18 5 0 4.635113 1.347787 -0.641248 19 1 0 4.669086 1.949425 0.387592 20 1 0 5.359577 1.684811 -1.527635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389611 0.000000 3 C 2.400561 1.392141 0.000000 4 C 2.774125 2.413154 1.389648 0.000000 5 C 2.430536 2.814679 2.427818 1.398844 0.000000 6 C 1.392111 2.410655 2.769834 2.394999 1.396815 7 H 2.145102 3.389722 3.854890 3.380874 2.147214 8 C 3.814637 4.330371 3.827452 2.549404 1.515833 9 C 4.794832 5.134300 4.444045 3.153813 2.556407 10 H 5.756514 6.184117 5.505128 4.180553 3.505390 11 H 4.615736 5.025214 4.511019 3.415310 2.771582 12 H 3.955898 4.776038 4.556247 3.421321 2.128747 13 H 3.858067 3.388937 2.138953 1.084091 2.153423 14 H 3.385096 2.149847 1.083982 2.144173 3.404761 15 H 2.151224 1.083460 2.152834 3.395762 3.898138 16 H 1.083928 2.149045 3.386400 3.858012 3.406761 17 H 5.107389 5.152860 4.213836 2.944606 2.858525 18 B 4.883653 5.223930 4.519493 3.209275 2.616135 19 H 5.099484 5.142474 4.233563 3.020899 2.948324 20 H 5.841245 6.319463 5.693240 4.391250 3.662575 6 7 8 9 10 6 C 0.000000 7 H 1.085083 0.000000 8 C 2.524961 2.713113 0.000000 9 C 3.624529 3.844925 1.564952 0.000000 10 H 4.500349 4.535083 2.212769 1.092703 0.000000 11 H 3.545083 3.706994 2.186224 1.092209 1.768332 12 H 2.564888 2.290390 1.094498 2.144262 2.480946 13 H 3.382780 4.284128 2.760953 3.026072 3.962281 14 H 3.853787 4.938855 4.692390 5.143593 6.192227 15 H 3.394785 4.285899 5.413823 6.181755 7.242664 16 H 2.146971 2.463399 4.671557 5.675725 6.584965 17 H 4.115641 4.567257 2.217370 1.091671 1.768284 18 B 3.701148 3.913056 1.562817 2.455386 2.669264 19 H 4.144776 4.597824 2.406969 3.142219 3.493970 20 H 4.579034 4.554939 2.392722 3.071271 2.852298 11 12 13 14 15 11 H 0.000000 12 H 2.473026 0.000000 13 H 3.496196 3.802972 0.000000 14 H 5.246659 5.517667 2.454719 0.000000 15 H 6.019937 5.837268 4.282195 2.480943 0.000000 16 H 5.404122 4.615036 4.941971 4.285805 2.481765 17 H 1.763103 3.072897 2.479691 4.710661 6.151855 18 B 3.428031 2.194401 3.041910 5.212297 6.275384 19 H 4.127289 3.247864 2.595357 4.724491 6.123413 20 H 4.040561 2.584524 4.214647 6.402081 7.373365 16 17 18 19 20 16 H 0.000000 17 H 6.085495 0.000000 18 B 5.767201 2.722266 0.000000 19 H 6.060815 2.999179 1.192323 0.000000 20 H 6.633824 3.487387 1.193363 2.053020 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079722 -1.073382 0.012184 2 6 0 2.594621 0.216625 -0.030019 3 6 0 1.720132 1.299811 -0.024461 4 6 0 0.346834 1.092888 0.024080 5 6 0 -0.187673 -0.199284 0.060961 6 6 0 0.703007 -1.275272 0.055427 7 1 0 0.312603 -2.287274 0.084442 8 6 0 -1.682178 -0.448437 0.107078 9 6 0 -2.414862 0.124556 -1.151465 10 1 0 -3.479134 -0.122919 -1.142456 11 1 0 -1.975113 -0.304210 -2.054626 12 1 0 -1.848973 -1.530009 0.089520 13 1 0 -0.316507 1.950185 0.040633 14 1 0 2.109715 2.310935 -0.053968 15 1 0 3.665372 0.378349 -0.064985 16 1 0 2.748304 -1.926548 0.009805 17 1 0 -2.319657 1.209929 -1.219636 18 5 0 -2.456438 0.194782 1.302565 19 1 0 -2.112700 1.235378 1.772285 20 1 0 -3.459341 -0.312754 1.703448 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5122348 1.0948743 0.9916978 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2543825325 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.002178 -0.000091 -0.000047 Ang= -0.25 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401795747 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004286 0.000000852 -0.000002997 2 6 0.000002889 -0.000000945 0.000004403 3 6 -0.000005360 0.000000558 0.000001511 4 6 0.000004661 0.000000334 -0.000002488 5 6 -0.000000016 0.000001686 -0.000004605 6 6 -0.000005333 0.000001744 0.000004087 7 1 0.000000600 0.000000301 -0.000000302 8 6 0.000009822 -0.000024361 -0.000000021 9 6 -0.000009291 -0.000002198 -0.000019932 10 1 -0.000002773 0.000005706 0.000002719 11 1 -0.000001417 0.000000567 0.000006870 12 1 0.000003755 0.000005622 -0.000001093 13 1 0.000000693 -0.000000315 0.000000647 14 1 0.000001266 -0.000000473 -0.000000053 15 1 -0.000000327 -0.000000062 -0.000000650 16 1 -0.000000584 0.000000144 0.000000527 17 1 0.000003639 -0.000005210 0.000005772 18 5 -0.000006128 0.000021393 0.000016801 19 1 -0.000001097 0.000001316 -0.000006036 20 1 0.000000717 -0.000006660 -0.000005161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024361 RMS 0.000006426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014799 RMS 0.000003811 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -1.27D-07 DEPred=-1.77D-07 R= 7.17D-01 Trust test= 7.17D-01 RLast= 1.41D-02 DXMaxT set to 3.09D-01 ITU= 0 0 0 1 -1 1 -1 0 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00163 0.00313 0.01745 0.02102 Eigenvalues --- 0.02159 0.02177 0.02196 0.02203 0.02209 Eigenvalues --- 0.02213 0.02260 0.03054 0.04109 0.05047 Eigenvalues --- 0.05236 0.05335 0.05539 0.11540 0.13738 Eigenvalues --- 0.15308 0.15991 0.15992 0.16000 0.16001 Eigenvalues --- 0.16001 0.16042 0.16120 0.16352 0.18231 Eigenvalues --- 0.22001 0.22048 0.23573 0.25118 0.25190 Eigenvalues --- 0.25276 0.26425 0.26988 0.30990 0.34239 Eigenvalues --- 0.34554 0.34656 0.34905 0.35383 0.35516 Eigenvalues --- 0.35522 0.35576 0.35592 0.42319 0.42537 Eigenvalues --- 0.46005 0.46613 0.47221 0.47254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.26537817D-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: 1.25711 -0.17178 -0.08532 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020379 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62598 0.00000 0.00001 0.00000 0.00001 2.62599 R2 2.63071 -0.00000 -0.00001 -0.00000 -0.00001 2.63070 R3 2.04833 0.00000 0.00000 0.00000 0.00000 2.04833 R4 2.63076 -0.00000 -0.00001 -0.00000 -0.00001 2.63076 R5 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R6 2.62605 0.00000 0.00001 0.00000 0.00001 2.62606 R7 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R8 2.64343 0.00000 -0.00001 0.00000 -0.00000 2.64343 R9 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R10 2.63960 -0.00000 0.00001 -0.00001 0.00000 2.63960 R11 2.86451 -0.00000 -0.00004 0.00002 -0.00002 2.86449 R12 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R13 2.95733 -0.00001 0.00007 -0.00009 -0.00002 2.95732 R14 2.06830 -0.00000 0.00001 -0.00000 0.00000 2.06831 R15 2.95330 0.00001 -0.00002 0.00005 0.00004 2.95333 R16 2.06491 -0.00000 -0.00000 -0.00001 -0.00001 2.06490 R17 2.06398 -0.00000 -0.00001 0.00000 -0.00000 2.06397 R18 2.06296 0.00001 -0.00001 0.00002 0.00001 2.06297 R19 2.25316 -0.00000 -0.00000 -0.00001 -0.00002 2.25314 R20 2.25513 0.00000 0.00001 0.00001 0.00001 2.25514 A1 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A2 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A3 2.08968 -0.00000 -0.00000 0.00000 -0.00000 2.08968 A4 2.08223 0.00000 -0.00001 0.00000 -0.00000 2.08222 A5 2.10103 -0.00000 0.00000 -0.00001 -0.00001 2.10102 A6 2.09993 0.00000 0.00000 0.00001 0.00001 2.09994 A7 2.10024 -0.00000 0.00000 -0.00000 -0.00000 2.10024 A8 2.09429 0.00000 0.00000 0.00001 0.00001 2.09430 A9 2.08865 -0.00000 -0.00000 -0.00000 -0.00001 2.08864 A10 2.11306 0.00000 0.00001 -0.00000 0.00001 2.11307 A11 2.07998 -0.00000 -0.00002 0.00001 -0.00001 2.07997 A12 2.09011 0.00000 0.00001 -0.00000 0.00001 2.09012 A13 2.05762 0.00000 -0.00001 0.00001 -0.00001 2.05761 A14 2.12865 -0.00001 0.00001 -0.00003 -0.00002 2.12862 A15 2.09692 0.00001 0.00001 0.00002 0.00003 2.09695 A16 2.11649 -0.00000 0.00001 -0.00000 0.00000 2.11649 A17 2.08507 0.00000 -0.00000 0.00001 0.00001 2.08507 A18 2.08163 -0.00000 -0.00001 -0.00000 -0.00001 2.08163 A19 1.95729 -0.00000 0.00003 -0.00000 0.00003 1.95733 A20 1.88829 0.00001 0.00002 0.00001 0.00003 1.88832 A21 2.03094 -0.00001 0.00011 -0.00014 -0.00003 2.03091 A22 1.85206 -0.00000 -0.00002 -0.00000 -0.00002 1.85204 A23 1.80548 0.00001 -0.00012 0.00022 0.00009 1.80558 A24 1.92142 -0.00000 -0.00004 -0.00007 -0.00011 1.92132 A25 1.94598 -0.00001 -0.00001 -0.00003 -0.00004 1.94595 A26 1.91004 0.00000 -0.00001 0.00003 0.00001 1.91005 A27 1.95349 0.00001 0.00001 0.00002 0.00003 1.95352 A28 1.88605 0.00000 -0.00001 0.00005 0.00004 1.88609 A29 1.88665 -0.00000 0.00000 -0.00002 -0.00002 1.88664 A30 1.87921 -0.00001 0.00002 -0.00005 -0.00003 1.87918 A31 2.11500 0.00001 0.00009 0.00001 0.00010 2.11510 A32 2.09241 -0.00001 -0.00012 -0.00001 -0.00014 2.09228 A33 2.07273 0.00000 0.00003 0.00001 0.00004 2.07276 D1 0.00334 0.00000 0.00000 0.00002 0.00002 0.00336 D2 -3.14028 -0.00000 -0.00001 0.00001 -0.00000 -3.14028 D3 -3.14014 0.00000 0.00001 0.00001 0.00001 -3.14012 D4 -0.00057 -0.00000 -0.00000 -0.00000 -0.00001 -0.00057 D5 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D6 3.13767 -0.00000 0.00000 -0.00001 -0.00001 3.13766 D7 3.14061 0.00000 -0.00000 0.00001 0.00001 3.14061 D8 -0.00205 0.00000 -0.00000 0.00000 -0.00000 -0.00205 D9 0.00107 -0.00000 -0.00000 -0.00002 -0.00002 0.00105 D10 3.13826 -0.00000 -0.00000 -0.00001 -0.00001 3.13825 D11 -3.13850 -0.00000 0.00001 -0.00001 0.00000 -3.13850 D12 -0.00132 0.00000 0.00001 0.00001 0.00001 -0.00130 D13 -0.00608 0.00000 0.00000 -0.00000 0.00000 -0.00608 D14 3.12778 0.00000 -0.00001 0.00001 0.00000 3.12779 D15 3.13990 -0.00000 0.00000 -0.00001 -0.00001 3.13989 D16 -0.00942 -0.00000 -0.00001 0.00000 -0.00001 -0.00943 D17 0.00646 0.00000 0.00000 0.00002 0.00002 0.00648 D18 -3.13610 -0.00000 -0.00006 0.00002 -0.00004 -3.13614 D19 -3.12736 0.00000 0.00002 0.00000 0.00002 -3.12734 D20 0.01326 -0.00000 -0.00005 0.00001 -0.00004 0.01322 D21 -0.00201 -0.00000 -0.00000 -0.00002 -0.00002 -0.00203 D22 3.14065 -0.00000 -0.00001 -0.00001 -0.00001 3.14063 D23 3.14054 0.00000 0.00006 -0.00002 0.00004 3.14058 D24 0.00001 0.00000 0.00006 -0.00001 0.00005 0.00005 D25 1.06596 0.00000 -0.00003 0.00000 -0.00003 1.06593 D26 3.10259 0.00000 -0.00002 0.00001 -0.00001 3.10258 D27 -1.00767 -0.00001 0.00002 -0.00018 -0.00016 -1.00782 D28 -2.07663 0.00000 -0.00010 0.00001 -0.00009 -2.07672 D29 -0.03999 0.00000 -0.00009 0.00001 -0.00008 -0.04007 D30 2.13293 -0.00001 -0.00004 -0.00018 -0.00022 2.13272 D31 3.07041 0.00000 -0.00032 0.00008 -0.00024 3.07017 D32 0.98482 0.00000 -0.00030 0.00002 -0.00028 0.98454 D33 -1.09697 0.00000 -0.00032 0.00005 -0.00026 -1.09724 D34 1.01212 -0.00000 -0.00035 0.00007 -0.00028 1.01184 D35 -1.07347 -0.00000 -0.00033 0.00001 -0.00032 -1.07379 D36 3.12792 -0.00000 -0.00035 0.00004 -0.00030 3.12761 D37 -1.01060 -0.00000 -0.00024 0.00005 -0.00019 -1.01079 D38 -3.09619 -0.00000 -0.00022 -0.00001 -0.00023 -3.09642 D39 1.10520 -0.00000 -0.00024 0.00002 -0.00022 1.10499 D40 0.56939 -0.00000 -0.00048 -0.00005 -0.00053 0.56886 D41 -2.65709 -0.00000 -0.00052 0.00006 -0.00046 -2.65755 D42 -1.58504 -0.00000 -0.00050 -0.00012 -0.00062 -1.58566 D43 1.47166 -0.00000 -0.00054 -0.00002 -0.00055 1.47111 D44 2.72528 -0.00000 -0.00040 -0.00020 -0.00060 2.72467 D45 -0.50120 -0.00000 -0.00044 -0.00010 -0.00053 -0.50174 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-7.763879D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3921 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,14) 1.084 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0841 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5158 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0851 -DE/DX = 0.0 ! ! R13 R(8,9) 1.565 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0945 -DE/DX = 0.0 ! ! R15 R(8,18) 1.5628 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0927 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R18 R(9,17) 1.0917 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1923 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1934 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.133 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.137 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7299 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3028 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.3802 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.3169 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3348 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.9938 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.6709 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0696 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.1743 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.7546 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.8928 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.9626 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.1446 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.2657 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.4655 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.2688 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.1447 -DE/DX = 0.0 ! ! A20 A(5,8,12) 108.1911 -DE/DX = 0.0 ! ! A21 A(5,8,18) 116.3643 -DE/DX = 0.0 ! ! A22 A(9,8,12) 106.1151 -DE/DX = 0.0 ! ! A23 A(9,8,18) 103.4465 -DE/DX = 0.0 ! ! A24 A(12,8,18) 110.0895 -DE/DX = 0.0 ! ! A25 A(8,9,10) 111.4967 -DE/DX = 0.0 ! ! A26 A(8,9,11) 109.4371 -DE/DX = 0.0 ! ! A27 A(8,9,17) 111.9266 -DE/DX = 0.0 ! ! A28 A(10,9,11) 108.0626 -DE/DX = 0.0 ! ! A29 A(10,9,17) 108.0971 -DE/DX = 0.0 ! ! A30 A(11,9,17) 107.671 -DE/DX = 0.0 ! ! A31 A(8,18,19) 121.1803 -DE/DX = 0.0 ! ! A32 A(8,18,20) 119.8865 -DE/DX = 0.0 ! ! A33 A(19,18,20) 118.7585 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1912 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -179.9245 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.9167 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.0324 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.164 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.775 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.9435 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) -0.1175 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0612 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.8089 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8231 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.0754 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3486 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.2088 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.9029 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.5397 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.3702 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.6854 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.1846 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 0.7597 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.1151 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.9458 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.9395 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0004 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 61.0749 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 177.7655 -DE/DX = 0.0 ! ! D27 D(4,5,8,18) -57.735 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -118.982 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) -2.2914 -DE/DX = 0.0 ! ! D30 D(6,5,8,18) 122.2081 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 175.9216 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) 56.426 -DE/DX = 0.0 ! ! D33 D(5,8,9,17) -62.8519 -DE/DX = 0.0 ! ! D34 D(12,8,9,10) 57.99 -DE/DX = 0.0 ! ! D35 D(12,8,9,11) -61.5056 -DE/DX = 0.0 ! ! D36 D(12,8,9,17) 179.2165 -DE/DX = 0.0 ! ! D37 D(18,8,9,10) -57.903 -DE/DX = 0.0 ! ! D38 D(18,8,9,11) -177.3986 -DE/DX = 0.0 ! ! D39 D(18,8,9,17) 63.3235 -DE/DX = 0.0 ! ! D40 D(5,8,18,19) 32.6238 -DE/DX = 0.0 ! ! D41 D(5,8,18,20) -152.2399 -DE/DX = 0.0 ! ! D42 D(9,8,18,19) -90.8162 -DE/DX = 0.0 ! ! D43 D(9,8,18,20) 84.3201 -DE/DX = 0.0 ! ! D44 D(12,8,18,19) 156.1469 -DE/DX = 0.0 ! ! D45 D(12,8,18,20) -28.7168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028749 -0.133210 0.020660 2 6 0 0.023278 -0.006944 1.404512 3 6 0 1.230931 0.149272 2.079217 4 6 0 2.429019 0.179865 1.375819 5 6 0 2.452220 0.048179 -0.016620 6 6 0 1.232146 -0.107173 -0.678719 7 1 0 1.224091 -0.210384 -1.758852 8 6 0 3.747682 0.071629 -0.803373 9 6 0 4.708064 -1.093960 -0.393322 10 1 0 5.606366 -1.110212 -1.015246 11 1 0 4.193424 -2.049388 -0.516706 12 1 0 3.509030 -0.088643 -1.859443 13 1 0 3.357399 0.315339 1.918969 14 1 0 1.239455 0.251884 3.158297 15 1 0 -0.910883 -0.027889 1.952955 16 1 0 -0.903787 -0.254125 -0.518467 17 1 0 5.019430 -1.017621 0.650215 18 5 0 4.635113 1.347787 -0.641248 19 1 0 4.669086 1.949425 0.387592 20 1 0 5.359577 1.684811 -1.527635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389611 0.000000 3 C 2.400561 1.392141 0.000000 4 C 2.774125 2.413154 1.389648 0.000000 5 C 2.430536 2.814679 2.427818 1.398844 0.000000 6 C 1.392111 2.410655 2.769834 2.394999 1.396815 7 H 2.145102 3.389722 3.854890 3.380874 2.147214 8 C 3.814637 4.330371 3.827452 2.549404 1.515833 9 C 4.794832 5.134300 4.444045 3.153813 2.556407 10 H 5.756514 6.184117 5.505128 4.180553 3.505390 11 H 4.615736 5.025214 4.511019 3.415310 2.771582 12 H 3.955898 4.776038 4.556247 3.421321 2.128747 13 H 3.858067 3.388937 2.138953 1.084091 2.153423 14 H 3.385096 2.149847 1.083982 2.144173 3.404761 15 H 2.151224 1.083460 2.152834 3.395762 3.898138 16 H 1.083928 2.149045 3.386400 3.858012 3.406761 17 H 5.107389 5.152860 4.213836 2.944606 2.858525 18 B 4.883653 5.223930 4.519493 3.209275 2.616135 19 H 5.099484 5.142474 4.233563 3.020899 2.948324 20 H 5.841245 6.319463 5.693240 4.391250 3.662575 6 7 8 9 10 6 C 0.000000 7 H 1.085083 0.000000 8 C 2.524961 2.713113 0.000000 9 C 3.624529 3.844925 1.564952 0.000000 10 H 4.500349 4.535083 2.212769 1.092703 0.000000 11 H 3.545083 3.706994 2.186224 1.092209 1.768332 12 H 2.564888 2.290390 1.094498 2.144262 2.480946 13 H 3.382780 4.284128 2.760953 3.026072 3.962281 14 H 3.853787 4.938855 4.692390 5.143593 6.192227 15 H 3.394785 4.285899 5.413823 6.181755 7.242664 16 H 2.146971 2.463399 4.671557 5.675725 6.584965 17 H 4.115641 4.567257 2.217370 1.091671 1.768284 18 B 3.701148 3.913056 1.562817 2.455386 2.669264 19 H 4.144776 4.597824 2.406969 3.142219 3.493970 20 H 4.579034 4.554939 2.392722 3.071271 2.852298 11 12 13 14 15 11 H 0.000000 12 H 2.473026 0.000000 13 H 3.496196 3.802972 0.000000 14 H 5.246659 5.517667 2.454719 0.000000 15 H 6.019937 5.837268 4.282195 2.480943 0.000000 16 H 5.404122 4.615036 4.941971 4.285805 2.481765 17 H 1.763103 3.072897 2.479691 4.710661 6.151855 18 B 3.428031 2.194401 3.041910 5.212297 6.275384 19 H 4.127289 3.247864 2.595357 4.724491 6.123413 20 H 4.040561 2.584524 4.214647 6.402081 7.373365 16 17 18 19 20 16 H 0.000000 17 H 6.085495 0.000000 18 B 5.767201 2.722266 0.000000 19 H 6.060815 2.999179 1.192323 0.000000 20 H 6.633824 3.487387 1.193363 2.053020 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079722 -1.073382 0.012184 2 6 0 2.594621 0.216625 -0.030019 3 6 0 1.720132 1.299811 -0.024461 4 6 0 0.346834 1.092888 0.024080 5 6 0 -0.187673 -0.199284 0.060961 6 6 0 0.703007 -1.275272 0.055427 7 1 0 0.312603 -2.287274 0.084442 8 6 0 -1.682178 -0.448437 0.107078 9 6 0 -2.414862 0.124556 -1.151465 10 1 0 -3.479134 -0.122919 -1.142456 11 1 0 -1.975113 -0.304210 -2.054626 12 1 0 -1.848973 -1.530009 0.089520 13 1 0 -0.316507 1.950185 0.040633 14 1 0 2.109715 2.310935 -0.053968 15 1 0 3.665372 0.378349 -0.064985 16 1 0 2.748304 -1.926548 0.009805 17 1 0 -2.319657 1.209929 -1.219636 18 5 0 -2.456438 0.194782 1.302565 19 1 0 -2.112700 1.235378 1.772285 20 1 0 -3.459341 -0.312754 1.703448 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5122348 1.0948743 0.9916978 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18270 -10.17824 -10.17326 -10.17310 -10.17101 Alpha occ. eigenvalues -- -10.17073 -10.17056 -10.16750 -6.74986 -0.86197 Alpha occ. eigenvalues -- -0.79308 -0.74810 -0.73069 -0.64176 -0.60849 Alpha occ. eigenvalues -- -0.58376 -0.52081 -0.49837 -0.46966 -0.44974 Alpha occ. eigenvalues -- -0.43600 -0.42193 -0.41908 -0.39990 -0.37719 Alpha occ. eigenvalues -- -0.37165 -0.35110 -0.34607 -0.32563 -0.31969 Alpha occ. eigenvalues -- -0.25642 -0.24421 Alpha virt. eigenvalues -- -0.06033 -0.01458 -0.01098 -0.00028 0.01350 Alpha virt. eigenvalues -- 0.01718 0.03029 0.03622 0.03787 0.04780 Alpha virt. eigenvalues -- 0.05453 0.06119 0.06353 0.06669 0.07051 Alpha virt. eigenvalues -- 0.09075 0.09746 0.09951 0.10180 0.10469 Alpha virt. eigenvalues -- 0.10793 0.12291 0.12940 0.13268 0.14653 Alpha virt. eigenvalues -- 0.15099 0.15233 0.15586 0.15895 0.17147 Alpha virt. eigenvalues -- 0.17507 0.17809 0.18847 0.19712 0.20201 Alpha virt. eigenvalues -- 0.20655 0.20730 0.21181 0.21713 0.22040 Alpha virt. eigenvalues -- 0.22243 0.23023 0.23436 0.23596 0.24154 Alpha virt. eigenvalues -- 0.24855 0.25079 0.25604 0.26358 0.27110 Alpha virt. eigenvalues -- 0.28038 0.29554 0.31248 0.31483 0.32597 Alpha virt. eigenvalues -- 0.33650 0.34955 0.35635 0.38472 0.40893 Alpha virt. eigenvalues -- 0.42152 0.44168 0.44937 0.45419 0.47760 Alpha virt. eigenvalues -- 0.49363 0.50270 0.50647 0.51419 0.52185 Alpha virt. eigenvalues -- 0.52427 0.52727 0.53930 0.54469 0.55346 Alpha virt. eigenvalues -- 0.55576 0.56873 0.57963 0.59484 0.60259 Alpha virt. eigenvalues -- 0.60770 0.61400 0.62364 0.63605 0.63864 Alpha virt. eigenvalues -- 0.64433 0.65069 0.65736 0.66077 0.67845 Alpha virt. eigenvalues -- 0.68069 0.68807 0.70247 0.70952 0.72052 Alpha virt. eigenvalues -- 0.72814 0.75502 0.76397 0.77677 0.78096 Alpha virt. eigenvalues -- 0.78902 0.79669 0.80703 0.81087 0.81488 Alpha virt. eigenvalues -- 0.82723 0.83840 0.85167 0.85477 0.87610 Alpha virt. eigenvalues -- 0.89499 0.91235 0.92293 0.94388 0.97532 Alpha virt. eigenvalues -- 0.99681 1.03369 1.03927 1.05658 1.07406 Alpha virt. eigenvalues -- 1.10353 1.12243 1.14463 1.16770 1.18216 Alpha virt. eigenvalues -- 1.20212 1.22429 1.23975 1.25192 1.26425 Alpha virt. eigenvalues -- 1.30155 1.30720 1.32092 1.33058 1.33577 Alpha virt. eigenvalues -- 1.35421 1.36367 1.39146 1.41252 1.42451 Alpha virt. eigenvalues -- 1.46363 1.47731 1.49216 1.50264 1.54169 Alpha virt. eigenvalues -- 1.56709 1.58182 1.60215 1.62121 1.64009 Alpha virt. eigenvalues -- 1.64447 1.68640 1.72440 1.74897 1.77792 Alpha virt. eigenvalues -- 1.78544 1.79456 1.81343 1.84812 1.89276 Alpha virt. eigenvalues -- 1.91248 1.92505 1.95201 1.97778 1.98389 Alpha virt. eigenvalues -- 2.01123 2.03111 2.06957 2.10999 2.15632 Alpha virt. eigenvalues -- 2.16199 2.19102 2.20387 2.22578 2.25197 Alpha virt. eigenvalues -- 2.27502 2.31020 2.33820 2.34827 2.37198 Alpha virt. eigenvalues -- 2.38558 2.39110 2.41674 2.45947 2.50124 Alpha virt. eigenvalues -- 2.59018 2.59716 2.65069 2.66869 2.66965 Alpha virt. eigenvalues -- 2.67408 2.73038 2.73162 2.75481 2.76603 Alpha virt. eigenvalues -- 2.77265 2.77777 2.80555 2.84649 2.84974 Alpha virt. eigenvalues -- 2.85711 2.87678 2.90258 2.92180 2.94855 Alpha virt. eigenvalues -- 2.98824 3.01135 3.07333 3.09784 3.11085 Alpha virt. eigenvalues -- 3.14269 3.14870 3.16307 3.19000 3.20761 Alpha virt. eigenvalues -- 3.24735 3.25964 3.27146 3.30048 3.30762 Alpha virt. eigenvalues -- 3.32278 3.32856 3.35849 3.38176 3.38773 Alpha virt. eigenvalues -- 3.43479 3.44424 3.46852 3.48647 3.51338 Alpha virt. eigenvalues -- 3.52899 3.53905 3.56410 3.57143 3.58385 Alpha virt. eigenvalues -- 3.59626 3.60587 3.63248 3.63437 3.65898 Alpha virt. eigenvalues -- 3.67901 3.71736 3.75048 3.75560 3.76765 Alpha virt. eigenvalues -- 3.78591 3.81061 3.83838 3.87133 3.89357 Alpha virt. eigenvalues -- 3.92528 3.94403 3.95429 3.97828 4.02555 Alpha virt. eigenvalues -- 4.09252 4.11722 4.12744 4.22770 4.23749 Alpha virt. eigenvalues -- 4.28309 4.42056 4.54494 4.58542 4.66670 Alpha virt. eigenvalues -- 4.83482 4.88809 5.30218 14.73593 23.66251 Alpha virt. eigenvalues -- 23.89925 24.00744 24.01581 24.05556 24.10504 Alpha virt. eigenvalues -- 24.11935 24.17343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.423046 0.278512 0.324080 -0.351163 0.370448 -0.060684 2 C 0.278512 5.138051 0.291308 0.151166 -0.474169 0.306049 3 C 0.324080 0.291308 5.575088 0.032821 0.326866 -0.533137 4 C -0.351163 0.151166 0.032821 6.697258 -0.224694 -0.689253 5 C 0.370448 -0.474169 0.326866 -0.224694 6.591305 -0.379670 6 C -0.060684 0.306049 -0.533137 -0.689253 -0.379670 7.165056 7 H -0.048500 0.024501 -0.002659 0.003056 -0.087120 0.449025 8 C -0.123701 0.036270 -0.249725 0.069059 -0.568186 0.280818 9 C 0.012249 -0.000145 0.066485 0.116534 0.010063 -0.128666 10 H 0.001775 -0.000542 0.000718 -0.020512 0.065894 0.006131 11 H -0.005360 0.002910 -0.009304 -0.012903 -0.028582 0.039717 12 H -0.001996 0.000997 -0.002746 0.021067 -0.120890 0.010505 13 H -0.014187 0.027675 -0.063868 0.383200 -0.067323 0.054902 14 H 0.026617 -0.080423 0.427659 -0.075605 0.041511 -0.006260 15 H -0.075013 0.433664 -0.081656 0.036658 -0.003811 0.024988 16 H 0.414694 -0.067114 0.026525 -0.012921 0.013580 -0.044079 17 H -0.003138 0.001170 0.014851 0.040100 -0.077723 -0.015738 18 B -0.020841 0.014487 -0.005400 0.107773 -0.194793 0.067721 19 H -0.005129 0.002516 0.018237 0.141798 -0.127967 -0.058530 20 H 0.001328 -0.000339 0.003175 -0.024367 0.049102 0.015046 7 8 9 10 11 12 1 C -0.048500 -0.123701 0.012249 0.001775 -0.005360 -0.001996 2 C 0.024501 0.036270 -0.000145 -0.000542 0.002910 0.000997 3 C -0.002659 -0.249725 0.066485 0.000718 -0.009304 -0.002746 4 C 0.003056 0.069059 0.116534 -0.020512 -0.012903 0.021067 5 C -0.087120 -0.568186 0.010063 0.065894 -0.028582 -0.120890 6 C 0.449025 0.280818 -0.128666 0.006131 0.039717 0.010505 7 H 0.595193 -0.012357 -0.000011 -0.000080 0.000234 0.008068 8 C -0.012357 6.010840 0.013642 -0.087313 -0.024775 0.423507 9 C -0.000011 0.013642 5.362608 0.409674 0.409478 -0.025873 10 H -0.000080 -0.087313 0.409674 0.552817 -0.027264 -0.004461 11 H 0.000234 -0.024775 0.409478 -0.027264 0.556726 -0.008953 12 H 0.008068 0.423507 -0.025873 -0.004461 -0.008953 0.636877 13 H -0.000470 0.024351 -0.010730 -0.000209 0.000287 -0.000162 14 H 0.000110 -0.000266 0.000173 -0.000002 0.000004 0.000032 15 H -0.000445 0.001305 -0.000106 0.000000 -0.000002 -0.000005 16 H -0.006469 0.003781 -0.000031 -0.000001 0.000008 -0.000095 17 H 0.000070 -0.017848 0.420202 -0.029474 -0.030538 0.008442 18 B 0.000771 0.343998 -0.105773 -0.005168 0.008364 -0.023693 19 H 0.000045 -0.050599 0.007246 0.000878 -0.000280 0.004244 20 H -0.000048 -0.112541 0.013674 -0.000438 -0.000338 -0.004455 13 14 15 16 17 18 1 C -0.014187 0.026617 -0.075013 0.414694 -0.003138 -0.020841 2 C 0.027675 -0.080423 0.433664 -0.067114 0.001170 0.014487 3 C -0.063868 0.427659 -0.081656 0.026525 0.014851 -0.005400 4 C 0.383200 -0.075605 0.036658 -0.012921 0.040100 0.107773 5 C -0.067323 0.041511 -0.003811 0.013580 -0.077723 -0.194793 6 C 0.054902 -0.006260 0.024988 -0.044079 -0.015738 0.067721 7 H -0.000470 0.000110 -0.000445 -0.006469 0.000070 0.000771 8 C 0.024351 -0.000266 0.001305 0.003781 -0.017848 0.343998 9 C -0.010730 0.000173 -0.000106 -0.000031 0.420202 -0.105773 10 H -0.000209 -0.000002 0.000000 -0.000001 -0.029474 -0.005168 11 H 0.000287 0.000004 -0.000002 0.000008 -0.030538 0.008364 12 H -0.000162 0.000032 -0.000005 -0.000095 0.008442 -0.023693 13 H 0.586671 -0.006247 -0.000472 0.000112 0.000956 0.000549 14 H -0.006247 0.596477 -0.005565 -0.000446 0.000039 0.000319 15 H -0.000472 -0.005565 0.595910 -0.005725 0.000000 -0.000239 16 H 0.000112 -0.000446 -0.005725 0.596349 -0.000001 0.000008 17 H 0.000956 0.000039 0.000000 -0.000001 0.558439 -0.003081 18 B 0.000549 0.000319 -0.000239 0.000008 -0.003081 3.839914 19 H -0.000567 0.000043 0.000001 -0.000000 0.001240 0.454511 20 H -0.000074 -0.000001 0.000000 -0.000001 0.000406 0.447805 19 20 1 C -0.005129 0.001328 2 C 0.002516 -0.000339 3 C 0.018237 0.003175 4 C 0.141798 -0.024367 5 C -0.127967 0.049102 6 C -0.058530 0.015046 7 H 0.000045 -0.000048 8 C -0.050599 -0.112541 9 C 0.007246 0.013674 10 H 0.000878 -0.000438 11 H -0.000280 -0.000338 12 H 0.004244 -0.004455 13 H -0.000567 -0.000074 14 H 0.000043 -0.000001 15 H 0.000001 0.000000 16 H -0.000000 -0.000001 17 H 0.001240 0.000406 18 B 0.454511 0.447805 19 H 0.647822 -0.019362 20 H -0.019362 0.647544 Mulliken charges: 1 1 C -0.143039 2 C -0.086544 3 C -0.159318 4 C -0.389075 5 C 0.886156 6 C -0.503943 7 H 0.077085 8 C 0.039741 9 C -0.570694 10 H 0.137574 11 H 0.130568 12 H 0.079589 13 H 0.085603 14 H 0.081829 15 H 0.080512 16 H 0.081826 17 H 0.131625 18 B 0.072769 19 H -0.016147 20 H -0.016116 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061213 2 C -0.006032 3 C -0.077490 4 C -0.303471 5 C 0.886156 6 C -0.426858 8 C 0.119330 9 C -0.170927 18 B 0.040506 Electronic spatial extent (au): = 1289.5927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2411 Y= -0.2265 Z= -0.5815 Tot= 0.6690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9029 YY= -52.7669 ZZ= -60.1189 XY= 0.2616 XZ= 2.0693 YZ= -0.8117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6933 YY= 2.8293 ZZ= -4.5227 XY= 0.2616 XZ= 2.0693 YZ= -0.8117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7301 YYY= -1.5413 ZZZ= -7.9988 XYY= 7.6542 XXY= -0.1603 XXZ= -10.9171 XZZ= 0.6747 YZZ= -2.8797 YYZ= -3.3234 XYZ= 1.0453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1287.8894 YYYY= -336.2650 ZZZZ= -240.1316 XXXY= 0.9244 XXXZ= 44.5900 YYYX= 4.4164 YYYZ= -4.6031 ZZZX= 23.2151 ZZZY= -4.3133 XXYY= -268.6480 XXZZ= -288.6828 YYZZ= -108.6540 XXYZ= -2.6942 YYXZ= 8.1378 ZZXY= 5.5507 N-N= 3.972543825325D+02 E-N=-1.573431124088D+03 KE= 3.348181788475D+02 B after Tr= -0.015748 0.020624 -0.025113 Rot= 0.999939 -0.010587 0.001406 0.002872 Ang= -1.27 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 H,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,9,B16,2,A15,3,D14,0 B,8,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,19,A18,1,D17,0 Variables: B1=1.38961125 B2=1.39214072 B3=1.38964775 B4=1.39884434 B5=1.39211125 B6=1.0850828 B7=1.51583332 B8=1.56495214 B9=1.09270301 B10=1.09220857 B11=1.09449826 B12=1.08409126 B13=1.08398154 B14=1.08346006 B15=1.08392823 B16=1.09167118 B17=1.56281697 B18=1.19232272 B19=1.19336312 A1=119.30281246 A2=120.33484681 A3=121.0696415 A4=120.13300665 A5=119.46551164 A6=120.14463051 A7=112.14471076 A8=111.49670895 A9=109.43709083 A10=108.19110797 A11=119.75456034 A12=119.67091795 A13=120.38019523 A14=120.13702032 A15=84.87787422 A16=116.76321021 A17=93.60883462 A18=118.75850524 D1=0.06124948 D2=-0.34862628 D3=0.19123813 D4=179.7750339 D5=179.93953673 D6=-118.98195971 D7=175.9216159 D8=56.42601569 D9=-2.29135076 D10=-179.18460187 D11=179.90291742 D12=-179.92453208 D13=-179.91666957 D14=14.74823996 D15=-58.05210812 D16=-23.13943515 D17=154.42708746 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\02-Sep -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H11B anti-Markovnikov BH3 styrene product\\0,1\C,0.0287490052,-0.1332097843,0.0206597636\C,0.023 2782044,-0.0069440799,1.4045118026\C,1.2309309688,0.1492723906,2.07921 69127\C,2.4290193444,0.1798650136,1.3758185908\C,2.4522204334,0.048179 1667,-0.0166202845\C,1.2321461465,-0.1071730311,-0.678719354\H,1.22409 11852,-0.2103843019,-1.7588523208\C,3.7476821158,0.0716292065,-0.80337 29577\C,4.708064429,-1.0939603762,-0.3933218343\H,5.6063663419,-1.1102 124844,-1.0152457964\H,4.1934244743,-2.0493878254,-0.5167060358\H,3.50 90300178,-0.088643189,-1.8594432098\H,3.3573986101,0.3153388131,1.9189 692531\H,1.2394552814,0.2518843232,3.1582971215\H,-0.9108832464,-0.027 8886441,1.9529545116\H,-0.9037866665,-0.2541246817,-0.5184665888\H,5.0 194303389,-1.0176209563,0.6502151959\B,4.6351130111,1.3477869999,-0.64 12477754\H,4.6690858801,1.9494248561,0.3875919573\H,5.3595772771,1.684 8110542,-1.5276347358\\Version=ES64L-G16RevC.01\State=1-A\HF=-336.4017 957\RMSD=8.621e-09\RMSF=6.426e-06\Dipole=0.0684409,-0.2378972,-0.08941 13\Quadrupole=1.4095489,-3.447283,2.0377341,-1.357614,0.3115247,0.6895 459\PG=C01 [X(C8H11B1)]\\@ The archive entry for this job was punched. I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 1 hours 34 minutes 13.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 59.3 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 03:37:44 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=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-1704971/395865/Gau-38590.chk" ------------------------------------------- C8H11B anti-Markovnikov BH3 styrene product ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0287490052,-0.1332097843,0.0206597636 C,0,0.0232782044,-0.0069440799,1.4045118026 C,0,1.2309309688,0.1492723906,2.0792169127 C,0,2.4290193444,0.1798650136,1.3758185908 C,0,2.4522204334,0.0481791667,-0.0166202845 C,0,1.2321461465,-0.1071730311,-0.678719354 H,0,1.2240911852,-0.2103843019,-1.7588523208 C,0,3.7476821158,0.0716292065,-0.8033729577 C,0,4.708064429,-1.0939603762,-0.3933218343 H,0,5.6063663419,-1.1102124844,-1.0152457964 H,0,4.1934244743,-2.0493878254,-0.5167060358 H,0,3.5090300178,-0.088643189,-1.8594432098 H,0,3.3573986101,0.3153388131,1.9189692531 H,0,1.2394552814,0.2518843232,3.1582971215 H,0,-0.9108832464,-0.0278886441,1.9529545116 H,0,-0.9037866665,-0.2541246817,-0.5184665888 H,0,5.0194303389,-1.0176209563,0.6502151959 B,0,4.6351130111,1.3477869999,-0.6412477754 H,0,4.6690858801,1.9494248561,0.3875919573 H,0,5.3595772771,1.6848110542,-1.5276347358 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3921 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0839 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3921 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3896 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.084 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0841 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3968 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5158 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0851 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.565 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(8,18) 1.5628 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0927 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0922 calculate D2E/DX2 analytically ! ! R18 R(9,17) 1.0917 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1923 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.1934 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.133 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.137 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.7299 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3028 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.3802 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.3169 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3348 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.9938 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.6709 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.0696 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.1743 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.7546 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.8928 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.9626 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.1446 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.2657 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.4655 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.2688 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 112.1447 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 108.1911 calculate D2E/DX2 analytically ! ! A21 A(5,8,18) 116.3643 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 106.1151 calculate D2E/DX2 analytically ! ! A23 A(9,8,18) 103.4465 calculate D2E/DX2 analytically ! ! A24 A(12,8,18) 110.0895 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 111.4967 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 109.4371 calculate D2E/DX2 analytically ! ! A27 A(8,9,17) 111.9266 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 108.0626 calculate D2E/DX2 analytically ! ! A29 A(10,9,17) 108.0971 calculate D2E/DX2 analytically ! ! A30 A(11,9,17) 107.671 calculate D2E/DX2 analytically ! ! A31 A(8,18,19) 121.1803 calculate D2E/DX2 analytically ! ! A32 A(8,18,20) 119.8865 calculate D2E/DX2 analytically ! ! A33 A(19,18,20) 118.7585 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1912 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -179.9245 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.9167 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -0.0324 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.164 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.775 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.9435 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) -0.1175 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0612 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.8089 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -179.8231 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) -0.0754 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3486 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 179.2088 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.9029 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) -0.5397 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.3702 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -179.6854 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -179.1846 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 0.7597 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.1151 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.9458 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 179.9395 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0004 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 61.0749 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 177.7655 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,18) -57.735 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,9) -118.982 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,12) -2.2914 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,18) 122.2081 calculate D2E/DX2 analytically ! ! D31 D(5,8,9,10) 175.9216 calculate D2E/DX2 analytically ! ! D32 D(5,8,9,11) 56.426 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,17) -62.8519 calculate D2E/DX2 analytically ! ! D34 D(12,8,9,10) 57.99 calculate D2E/DX2 analytically ! ! D35 D(12,8,9,11) -61.5056 calculate D2E/DX2 analytically ! ! D36 D(12,8,9,17) 179.2165 calculate D2E/DX2 analytically ! ! D37 D(18,8,9,10) -57.903 calculate D2E/DX2 analytically ! ! D38 D(18,8,9,11) -177.3986 calculate D2E/DX2 analytically ! ! D39 D(18,8,9,17) 63.3235 calculate D2E/DX2 analytically ! ! D40 D(5,8,18,19) 32.6238 calculate D2E/DX2 analytically ! ! D41 D(5,8,18,20) -152.2399 calculate D2E/DX2 analytically ! ! D42 D(9,8,18,19) -90.8162 calculate D2E/DX2 analytically ! ! D43 D(9,8,18,20) 84.3201 calculate D2E/DX2 analytically ! ! D44 D(12,8,18,19) 156.1469 calculate D2E/DX2 analytically ! ! D45 D(12,8,18,20) -28.7168 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 0.028749 -0.133210 0.020660 2 6 0 0.023278 -0.006944 1.404512 3 6 0 1.230931 0.149272 2.079217 4 6 0 2.429019 0.179865 1.375819 5 6 0 2.452220 0.048179 -0.016620 6 6 0 1.232146 -0.107173 -0.678719 7 1 0 1.224091 -0.210384 -1.758852 8 6 0 3.747682 0.071629 -0.803373 9 6 0 4.708064 -1.093960 -0.393322 10 1 0 5.606366 -1.110212 -1.015246 11 1 0 4.193424 -2.049388 -0.516706 12 1 0 3.509030 -0.088643 -1.859443 13 1 0 3.357399 0.315339 1.918969 14 1 0 1.239455 0.251884 3.158297 15 1 0 -0.910883 -0.027889 1.952955 16 1 0 -0.903787 -0.254125 -0.518467 17 1 0 5.019430 -1.017621 0.650215 18 5 0 4.635113 1.347787 -0.641248 19 1 0 4.669086 1.949425 0.387592 20 1 0 5.359577 1.684811 -1.527635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389611 0.000000 3 C 2.400561 1.392141 0.000000 4 C 2.774125 2.413154 1.389648 0.000000 5 C 2.430536 2.814679 2.427818 1.398844 0.000000 6 C 1.392111 2.410655 2.769834 2.394999 1.396815 7 H 2.145102 3.389722 3.854890 3.380874 2.147214 8 C 3.814637 4.330371 3.827452 2.549404 1.515833 9 C 4.794832 5.134300 4.444045 3.153813 2.556407 10 H 5.756514 6.184117 5.505128 4.180553 3.505390 11 H 4.615736 5.025214 4.511019 3.415310 2.771582 12 H 3.955898 4.776038 4.556247 3.421321 2.128747 13 H 3.858067 3.388937 2.138953 1.084091 2.153423 14 H 3.385096 2.149847 1.083982 2.144173 3.404761 15 H 2.151224 1.083460 2.152834 3.395762 3.898138 16 H 1.083928 2.149045 3.386400 3.858012 3.406761 17 H 5.107389 5.152860 4.213836 2.944606 2.858525 18 B 4.883653 5.223930 4.519493 3.209275 2.616135 19 H 5.099484 5.142474 4.233563 3.020899 2.948324 20 H 5.841245 6.319463 5.693240 4.391250 3.662575 6 7 8 9 10 6 C 0.000000 7 H 1.085083 0.000000 8 C 2.524961 2.713113 0.000000 9 C 3.624529 3.844925 1.564952 0.000000 10 H 4.500349 4.535083 2.212769 1.092703 0.000000 11 H 3.545083 3.706994 2.186224 1.092209 1.768332 12 H 2.564888 2.290390 1.094498 2.144262 2.480946 13 H 3.382780 4.284128 2.760953 3.026072 3.962281 14 H 3.853787 4.938855 4.692390 5.143593 6.192227 15 H 3.394785 4.285899 5.413823 6.181755 7.242664 16 H 2.146971 2.463399 4.671557 5.675725 6.584965 17 H 4.115641 4.567257 2.217370 1.091671 1.768284 18 B 3.701148 3.913056 1.562817 2.455386 2.669264 19 H 4.144776 4.597824 2.406969 3.142219 3.493970 20 H 4.579034 4.554939 2.392722 3.071271 2.852298 11 12 13 14 15 11 H 0.000000 12 H 2.473026 0.000000 13 H 3.496196 3.802972 0.000000 14 H 5.246659 5.517667 2.454719 0.000000 15 H 6.019937 5.837268 4.282195 2.480943 0.000000 16 H 5.404122 4.615036 4.941971 4.285805 2.481765 17 H 1.763103 3.072897 2.479691 4.710661 6.151855 18 B 3.428031 2.194401 3.041910 5.212297 6.275384 19 H 4.127289 3.247864 2.595357 4.724491 6.123413 20 H 4.040561 2.584524 4.214647 6.402081 7.373365 16 17 18 19 20 16 H 0.000000 17 H 6.085495 0.000000 18 B 5.767201 2.722266 0.000000 19 H 6.060815 2.999179 1.192323 0.000000 20 H 6.633824 3.487387 1.193363 2.053020 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079722 -1.073382 0.012184 2 6 0 2.594621 0.216625 -0.030019 3 6 0 1.720132 1.299811 -0.024461 4 6 0 0.346834 1.092888 0.024080 5 6 0 -0.187673 -0.199284 0.060961 6 6 0 0.703007 -1.275272 0.055427 7 1 0 0.312603 -2.287274 0.084442 8 6 0 -1.682178 -0.448437 0.107078 9 6 0 -2.414862 0.124556 -1.151465 10 1 0 -3.479134 -0.122919 -1.142456 11 1 0 -1.975113 -0.304210 -2.054626 12 1 0 -1.848973 -1.530009 0.089520 13 1 0 -0.316507 1.950185 0.040633 14 1 0 2.109715 2.310935 -0.053968 15 1 0 3.665372 0.378349 -0.064985 16 1 0 2.748304 -1.926548 0.009805 17 1 0 -2.319657 1.209929 -1.219636 18 5 0 -2.456438 0.194782 1.302565 19 1 0 -2.112700 1.235378 1.772285 20 1 0 -3.459341 -0.312754 1.703448 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5122348 1.0948743 0.9916978 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2543825325 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395865/Gau-38590.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401795747 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15801013D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165441400. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D+02 6.79D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 3.05D+01 1.32D+00. 60 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-01 9.00D-02. 60 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.05D-03 3.12D-03. 60 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.15D-06 1.74D-04. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 5.12D-06. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 3.18D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 1.41D-14 1.59D-09 XBig12= 3.72D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 356 with 63 vectors. Isotropic polarizability for W= 0.000000 107.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18270 -10.17824 -10.17326 -10.17310 -10.17101 Alpha occ. eigenvalues -- -10.17073 -10.17056 -10.16750 -6.74986 -0.86197 Alpha occ. eigenvalues -- -0.79308 -0.74810 -0.73069 -0.64176 -0.60849 Alpha occ. eigenvalues -- -0.58376 -0.52081 -0.49837 -0.46966 -0.44974 Alpha occ. eigenvalues -- -0.43600 -0.42193 -0.41908 -0.39990 -0.37719 Alpha occ. eigenvalues -- -0.37165 -0.35110 -0.34607 -0.32563 -0.31969 Alpha occ. eigenvalues -- -0.25642 -0.24421 Alpha virt. eigenvalues -- -0.06033 -0.01458 -0.01098 -0.00028 0.01350 Alpha virt. eigenvalues -- 0.01718 0.03029 0.03622 0.03787 0.04780 Alpha virt. eigenvalues -- 0.05453 0.06119 0.06353 0.06669 0.07051 Alpha virt. eigenvalues -- 0.09075 0.09746 0.09951 0.10180 0.10469 Alpha virt. eigenvalues -- 0.10793 0.12291 0.12940 0.13268 0.14653 Alpha virt. eigenvalues -- 0.15099 0.15233 0.15586 0.15895 0.17147 Alpha virt. eigenvalues -- 0.17507 0.17809 0.18847 0.19712 0.20201 Alpha virt. eigenvalues -- 0.20655 0.20730 0.21181 0.21713 0.22040 Alpha virt. eigenvalues -- 0.22243 0.23023 0.23436 0.23596 0.24154 Alpha virt. eigenvalues -- 0.24855 0.25079 0.25604 0.26358 0.27110 Alpha virt. eigenvalues -- 0.28038 0.29554 0.31248 0.31483 0.32597 Alpha virt. eigenvalues -- 0.33650 0.34955 0.35635 0.38472 0.40893 Alpha virt. eigenvalues -- 0.42152 0.44168 0.44937 0.45419 0.47760 Alpha virt. eigenvalues -- 0.49363 0.50270 0.50647 0.51419 0.52185 Alpha virt. eigenvalues -- 0.52427 0.52727 0.53930 0.54469 0.55346 Alpha virt. eigenvalues -- 0.55576 0.56873 0.57963 0.59484 0.60259 Alpha virt. eigenvalues -- 0.60770 0.61400 0.62364 0.63605 0.63864 Alpha virt. eigenvalues -- 0.64433 0.65069 0.65736 0.66077 0.67845 Alpha virt. eigenvalues -- 0.68069 0.68807 0.70247 0.70952 0.72052 Alpha virt. eigenvalues -- 0.72814 0.75502 0.76397 0.77677 0.78096 Alpha virt. eigenvalues -- 0.78902 0.79669 0.80703 0.81087 0.81488 Alpha virt. eigenvalues -- 0.82723 0.83840 0.85167 0.85477 0.87610 Alpha virt. eigenvalues -- 0.89499 0.91235 0.92293 0.94388 0.97532 Alpha virt. eigenvalues -- 0.99681 1.03369 1.03927 1.05658 1.07406 Alpha virt. eigenvalues -- 1.10353 1.12243 1.14463 1.16770 1.18216 Alpha virt. eigenvalues -- 1.20212 1.22429 1.23975 1.25192 1.26425 Alpha virt. eigenvalues -- 1.30155 1.30720 1.32092 1.33058 1.33577 Alpha virt. eigenvalues -- 1.35421 1.36367 1.39146 1.41252 1.42451 Alpha virt. eigenvalues -- 1.46363 1.47731 1.49216 1.50264 1.54169 Alpha virt. eigenvalues -- 1.56709 1.58182 1.60215 1.62121 1.64009 Alpha virt. eigenvalues -- 1.64447 1.68640 1.72440 1.74897 1.77792 Alpha virt. eigenvalues -- 1.78544 1.79456 1.81343 1.84812 1.89276 Alpha virt. eigenvalues -- 1.91248 1.92505 1.95201 1.97778 1.98389 Alpha virt. eigenvalues -- 2.01123 2.03111 2.06957 2.10999 2.15632 Alpha virt. eigenvalues -- 2.16199 2.19102 2.20387 2.22578 2.25197 Alpha virt. eigenvalues -- 2.27502 2.31020 2.33820 2.34827 2.37198 Alpha virt. eigenvalues -- 2.38558 2.39110 2.41674 2.45947 2.50124 Alpha virt. eigenvalues -- 2.59018 2.59716 2.65069 2.66869 2.66965 Alpha virt. eigenvalues -- 2.67408 2.73038 2.73162 2.75481 2.76603 Alpha virt. eigenvalues -- 2.77265 2.77777 2.80555 2.84649 2.84974 Alpha virt. eigenvalues -- 2.85711 2.87678 2.90258 2.92180 2.94855 Alpha virt. eigenvalues -- 2.98824 3.01135 3.07333 3.09784 3.11085 Alpha virt. eigenvalues -- 3.14269 3.14870 3.16307 3.19000 3.20761 Alpha virt. eigenvalues -- 3.24735 3.25964 3.27146 3.30048 3.30762 Alpha virt. eigenvalues -- 3.32278 3.32856 3.35849 3.38176 3.38773 Alpha virt. eigenvalues -- 3.43479 3.44424 3.46852 3.48647 3.51338 Alpha virt. eigenvalues -- 3.52899 3.53905 3.56410 3.57143 3.58385 Alpha virt. eigenvalues -- 3.59626 3.60587 3.63248 3.63437 3.65898 Alpha virt. eigenvalues -- 3.67901 3.71736 3.75048 3.75560 3.76765 Alpha virt. eigenvalues -- 3.78591 3.81061 3.83838 3.87133 3.89357 Alpha virt. eigenvalues -- 3.92528 3.94403 3.95429 3.97828 4.02555 Alpha virt. eigenvalues -- 4.09252 4.11722 4.12744 4.22770 4.23749 Alpha virt. eigenvalues -- 4.28309 4.42056 4.54494 4.58542 4.66670 Alpha virt. eigenvalues -- 4.83482 4.88809 5.30218 14.73593 23.66251 Alpha virt. eigenvalues -- 23.89925 24.00744 24.01581 24.05556 24.10504 Alpha virt. eigenvalues -- 24.11935 24.17343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.423046 0.278512 0.324079 -0.351163 0.370448 -0.060684 2 C 0.278512 5.138051 0.291308 0.151166 -0.474169 0.306049 3 C 0.324079 0.291308 5.575089 0.032822 0.326866 -0.533137 4 C -0.351163 0.151166 0.032822 6.697258 -0.224694 -0.689253 5 C 0.370448 -0.474169 0.326866 -0.224694 6.591304 -0.379670 6 C -0.060684 0.306049 -0.533137 -0.689253 -0.379670 7.165055 7 H -0.048500 0.024501 -0.002659 0.003056 -0.087120 0.449025 8 C -0.123701 0.036270 -0.249724 0.069059 -0.568186 0.280817 9 C 0.012249 -0.000145 0.066485 0.116534 0.010063 -0.128666 10 H 0.001775 -0.000542 0.000718 -0.020512 0.065894 0.006131 11 H -0.005360 0.002910 -0.009304 -0.012903 -0.028582 0.039718 12 H -0.001996 0.000997 -0.002746 0.021067 -0.120890 0.010505 13 H -0.014187 0.027675 -0.063868 0.383200 -0.067323 0.054902 14 H 0.026617 -0.080423 0.427659 -0.075605 0.041511 -0.006259 15 H -0.075013 0.433664 -0.081656 0.036658 -0.003811 0.024988 16 H 0.414695 -0.067114 0.026525 -0.012921 0.013581 -0.044079 17 H -0.003138 0.001170 0.014851 0.040100 -0.077723 -0.015738 18 B -0.020841 0.014487 -0.005400 0.107773 -0.194793 0.067721 19 H -0.005129 0.002516 0.018237 0.141798 -0.127967 -0.058530 20 H 0.001328 -0.000339 0.003175 -0.024367 0.049102 0.015046 7 8 9 10 11 12 1 C -0.048500 -0.123701 0.012249 0.001775 -0.005360 -0.001996 2 C 0.024501 0.036270 -0.000145 -0.000542 0.002910 0.000997 3 C -0.002659 -0.249724 0.066485 0.000718 -0.009304 -0.002746 4 C 0.003056 0.069059 0.116534 -0.020512 -0.012903 0.021067 5 C -0.087120 -0.568186 0.010063 0.065894 -0.028582 -0.120890 6 C 0.449025 0.280817 -0.128666 0.006131 0.039718 0.010505 7 H 0.595193 -0.012357 -0.000011 -0.000080 0.000234 0.008068 8 C -0.012357 6.010839 0.013642 -0.087313 -0.024775 0.423507 9 C -0.000011 0.013642 5.362608 0.409674 0.409478 -0.025873 10 H -0.000080 -0.087313 0.409674 0.552817 -0.027264 -0.004461 11 H 0.000234 -0.024775 0.409478 -0.027264 0.556726 -0.008953 12 H 0.008068 0.423507 -0.025873 -0.004461 -0.008953 0.636877 13 H -0.000470 0.024351 -0.010730 -0.000209 0.000287 -0.000162 14 H 0.000110 -0.000266 0.000173 -0.000002 0.000004 0.000032 15 H -0.000445 0.001305 -0.000106 0.000000 -0.000002 -0.000005 16 H -0.006469 0.003781 -0.000031 -0.000001 0.000008 -0.000095 17 H 0.000070 -0.017848 0.420202 -0.029474 -0.030538 0.008442 18 B 0.000771 0.343998 -0.105773 -0.005168 0.008364 -0.023693 19 H 0.000045 -0.050598 0.007246 0.000878 -0.000280 0.004244 20 H -0.000048 -0.112541 0.013674 -0.000438 -0.000338 -0.004455 13 14 15 16 17 18 1 C -0.014187 0.026617 -0.075013 0.414695 -0.003138 -0.020841 2 C 0.027675 -0.080423 0.433664 -0.067114 0.001170 0.014487 3 C -0.063868 0.427659 -0.081656 0.026525 0.014851 -0.005400 4 C 0.383200 -0.075605 0.036658 -0.012921 0.040100 0.107773 5 C -0.067323 0.041511 -0.003811 0.013581 -0.077723 -0.194793 6 C 0.054902 -0.006259 0.024988 -0.044079 -0.015738 0.067721 7 H -0.000470 0.000110 -0.000445 -0.006469 0.000070 0.000771 8 C 0.024351 -0.000266 0.001305 0.003781 -0.017848 0.343998 9 C -0.010730 0.000173 -0.000106 -0.000031 0.420202 -0.105773 10 H -0.000209 -0.000002 0.000000 -0.000001 -0.029474 -0.005168 11 H 0.000287 0.000004 -0.000002 0.000008 -0.030538 0.008364 12 H -0.000162 0.000032 -0.000005 -0.000095 0.008442 -0.023693 13 H 0.586671 -0.006247 -0.000472 0.000112 0.000956 0.000549 14 H -0.006247 0.596477 -0.005565 -0.000446 0.000039 0.000319 15 H -0.000472 -0.005565 0.595910 -0.005725 0.000000 -0.000239 16 H 0.000112 -0.000446 -0.005725 0.596349 -0.000001 0.000008 17 H 0.000956 0.000039 0.000000 -0.000001 0.558440 -0.003081 18 B 0.000549 0.000319 -0.000239 0.000008 -0.003081 3.839915 19 H -0.000567 0.000043 0.000001 -0.000000 0.001240 0.454511 20 H -0.000074 -0.000001 0.000000 -0.000001 0.000406 0.447805 19 20 1 C -0.005129 0.001328 2 C 0.002516 -0.000339 3 C 0.018237 0.003175 4 C 0.141798 -0.024367 5 C -0.127967 0.049102 6 C -0.058530 0.015046 7 H 0.000045 -0.000048 8 C -0.050598 -0.112541 9 C 0.007246 0.013674 10 H 0.000878 -0.000438 11 H -0.000280 -0.000338 12 H 0.004244 -0.004455 13 H -0.000567 -0.000074 14 H 0.000043 -0.000001 15 H 0.000001 0.000000 16 H -0.000000 -0.000001 17 H 0.001240 0.000406 18 B 0.454511 0.447805 19 H 0.647822 -0.019362 20 H -0.019362 0.647544 Mulliken charges: 1 1 C -0.143039 2 C -0.086545 3 C -0.159319 4 C -0.389075 5 C 0.886157 6 C -0.503942 7 H 0.077084 8 C 0.039741 9 C -0.570694 10 H 0.137574 11 H 0.130568 12 H 0.079589 13 H 0.085603 14 H 0.081829 15 H 0.080512 16 H 0.081825 17 H 0.131625 18 B 0.072768 19 H -0.016147 20 H -0.016116 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061213 2 C -0.006033 3 C -0.077490 4 C -0.303472 5 C 0.886157 6 C -0.426858 8 C 0.119331 9 C -0.170927 18 B 0.040505 APT charges: 1 1 C -0.002902 2 C -0.072890 3 C 0.003279 4 C -0.085557 5 C 0.108470 6 C -0.085414 7 H 0.026449 8 C -0.224135 9 C 0.062718 10 H -0.020662 11 H -0.004399 12 H -0.034551 13 H 0.034053 14 H 0.023393 15 H 0.029306 16 H 0.023605 17 H -0.001732 18 B 0.587229 19 H -0.171071 20 H -0.195190 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020703 2 C -0.043584 3 C 0.026671 4 C -0.051503 5 C 0.108470 6 C -0.058965 8 C -0.258685 9 C 0.035925 18 B 0.220968 Electronic spatial extent (au): = 1289.5927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2411 Y= -0.2265 Z= -0.5815 Tot= 0.6690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9029 YY= -52.7669 ZZ= -60.1189 XY= 0.2616 XZ= 2.0694 YZ= -0.8117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6933 YY= 2.8293 ZZ= -4.5227 XY= 0.2616 XZ= 2.0694 YZ= -0.8117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7301 YYY= -1.5413 ZZZ= -7.9988 XYY= 7.6542 XXY= -0.1603 XXZ= -10.9171 XZZ= 0.6747 YZZ= -2.8797 YYZ= -3.3234 XYZ= 1.0453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1287.8896 YYYY= -336.2650 ZZZZ= -240.1316 XXXY= 0.9244 XXXZ= 44.5900 YYYX= 4.4164 YYYZ= -4.6031 ZZZX= 23.2151 ZZZY= -4.3133 XXYY= -268.6480 XXZZ= -288.6828 YYZZ= -108.6540 XXYZ= -2.6942 YYXZ= 8.1378 ZZXY= 5.5507 N-N= 3.972543825325D+02 E-N=-1.573431120150D+03 KE= 3.348181785558D+02 Exact polarizability: 136.290 0.902 106.363 -2.445 0.613 79.817 Approx polarizability: 191.132 0.926 178.508 -2.514 -0.322 117.740 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 --- -6.1131 -0.0005 -0.0005 -0.0003 1.4381 4.5013 Low frequencies --- 42.7677 125.5483 166.8492 Diagonal vibrational polarizability: 3.7948889 3.3744114 8.4669620 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 -- 42.7659 125.5482 166.8492 Red. masses -- 3.0269 2.4029 1.1923 Frc consts -- 0.0033 0.0223 0.0196 IR Inten -- 0.1450 0.5099 1.0609 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.16 -0.00 0.00 0.02 -0.00 -0.00 0.01 2 6 0.00 -0.00 0.06 0.01 0.00 0.16 0.01 -0.01 0.05 3 6 -0.00 -0.00 -0.11 0.01 0.00 0.09 0.02 -0.00 0.01 4 6 -0.01 -0.01 -0.17 -0.00 0.00 -0.06 0.01 0.01 -0.04 5 6 -0.00 -0.01 -0.07 -0.00 0.00 -0.13 0.00 0.02 -0.04 6 6 0.00 -0.00 0.10 -0.01 0.00 -0.12 -0.01 0.01 -0.04 7 1 0.01 -0.00 0.18 -0.01 0.00 -0.18 -0.02 0.01 -0.06 8 6 -0.00 -0.01 -0.09 -0.00 -0.00 -0.04 0.00 0.03 0.01 9 6 -0.06 0.20 0.05 -0.14 -0.08 0.01 -0.05 -0.06 -0.00 10 1 -0.05 0.17 0.04 -0.17 0.06 0.23 0.02 -0.36 -0.08 11 1 -0.08 0.37 -0.05 -0.36 -0.25 -0.01 0.14 0.15 -0.00 12 1 0.00 -0.01 -0.25 0.00 -0.00 0.04 -0.01 0.03 0.05 13 1 -0.01 -0.01 -0.30 0.00 0.00 -0.09 0.02 0.02 -0.05 14 1 -0.01 -0.01 -0.20 0.01 0.00 0.17 0.03 -0.00 0.03 15 1 0.00 0.00 0.10 0.01 0.00 0.30 0.01 -0.02 0.10 16 1 0.01 0.01 0.29 -0.00 0.00 0.05 -0.01 -0.01 0.02 17 1 -0.10 0.21 0.24 -0.02 -0.10 -0.14 -0.35 -0.02 0.08 18 5 0.07 -0.20 0.06 0.17 0.07 0.03 0.02 0.02 0.03 19 1 0.07 -0.24 0.15 0.12 0.22 -0.25 0.33 -0.27 0.44 20 1 0.13 -0.29 0.10 0.35 -0.01 0.39 -0.27 0.28 -0.36 4 5 6 A A A Frequencies -- 197.1822 205.6670 211.8946 Red. masses -- 1.2871 2.1200 2.2756 Frc consts -- 0.0295 0.0528 0.0602 IR Inten -- 0.1909 0.6459 0.1227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.08 -0.02 -0.00 -0.00 0.02 -0.00 2 6 -0.02 0.01 -0.01 -0.01 -0.05 -0.03 -0.07 0.05 -0.01 3 6 -0.02 0.01 -0.01 0.05 -0.00 0.00 -0.12 0.01 0.01 4 6 -0.02 0.00 -0.00 0.04 0.09 0.03 -0.10 -0.07 0.02 5 6 -0.02 0.00 0.00 -0.02 0.11 0.02 -0.03 -0.10 0.01 6 6 -0.02 0.00 0.01 -0.08 0.06 0.03 0.01 -0.07 0.01 7 1 -0.02 0.00 0.01 -0.14 0.09 0.04 0.06 -0.08 0.01 8 6 -0.02 0.04 -0.01 -0.02 0.06 -0.04 -0.03 -0.03 -0.02 9 6 0.07 -0.01 -0.08 0.04 -0.09 -0.12 0.12 0.06 -0.06 10 1 -0.02 0.38 0.07 0.10 -0.35 -0.27 0.17 -0.15 -0.32 11 1 -0.17 -0.38 -0.01 0.27 0.02 -0.06 0.40 0.30 -0.05 12 1 -0.05 0.04 0.02 0.08 0.05 -0.01 -0.12 -0.01 -0.01 13 1 -0.02 0.00 0.00 0.08 0.12 0.04 -0.15 -0.12 0.03 14 1 -0.02 0.01 -0.01 0.12 -0.03 -0.00 -0.17 0.03 0.01 15 1 -0.02 0.01 -0.01 0.00 -0.11 -0.07 -0.08 0.10 -0.02 16 1 -0.02 0.01 0.01 -0.13 -0.06 -0.02 0.05 0.06 -0.01 17 1 0.46 -0.07 -0.33 -0.22 -0.07 -0.10 -0.07 0.09 0.14 18 5 0.05 -0.04 0.09 0.05 -0.10 0.11 0.17 0.10 0.05 19 1 0.26 -0.25 0.41 -0.10 0.00 0.01 0.37 0.10 -0.08 20 1 -0.08 0.07 -0.10 0.32 -0.37 0.43 0.20 0.23 0.29 7 8 9 A A A Frequencies -- 311.5633 415.2413 424.9463 Red. masses -- 3.0833 2.8690 3.6831 Frc consts -- 0.1763 0.2915 0.3919 IR Inten -- 0.5020 0.0190 0.4178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 -0.00 -0.00 -0.20 0.14 0.05 -0.01 2 6 -0.02 -0.00 0.17 0.00 0.00 -0.00 0.14 0.06 0.01 3 6 -0.01 0.00 -0.06 0.01 0.00 0.21 0.04 -0.03 -0.02 4 6 -0.02 0.01 -0.18 -0.01 -0.01 -0.21 0.04 -0.14 -0.00 5 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.11 0.02 6 6 -0.03 0.00 -0.17 0.01 0.00 0.21 0.12 -0.06 -0.02 7 1 -0.05 0.01 -0.27 0.02 0.01 0.45 0.25 -0.11 -0.04 8 6 0.01 0.00 0.15 -0.01 0.00 -0.00 -0.17 0.16 0.00 9 6 0.20 -0.00 0.07 0.00 0.00 -0.00 -0.11 0.04 -0.15 10 1 0.19 0.04 -0.15 0.00 0.01 -0.00 -0.09 -0.07 -0.20 11 1 0.37 -0.01 0.15 0.00 -0.00 -0.00 -0.01 -0.03 -0.07 12 1 0.03 -0.00 0.16 -0.01 0.00 -0.00 -0.28 0.17 0.06 13 1 -0.02 0.01 -0.30 -0.01 -0.01 -0.46 0.03 -0.15 -0.01 14 1 -0.00 -0.00 -0.08 0.01 0.01 0.45 -0.08 0.01 -0.03 15 1 -0.01 -0.01 0.40 0.00 0.00 -0.02 0.13 0.11 0.03 16 1 -0.03 -0.01 -0.06 -0.01 -0.01 -0.46 0.17 0.07 -0.01 17 1 0.25 -0.01 0.09 -0.00 0.00 -0.01 -0.22 0.04 -0.25 18 5 -0.12 -0.01 0.09 -0.01 -0.00 0.01 -0.16 0.05 0.17 19 1 -0.34 0.10 0.01 0.00 -0.01 0.01 -0.32 0.07 0.26 20 1 -0.05 -0.16 0.09 -0.01 0.00 -0.00 0.01 -0.20 0.29 10 11 12 A A A Frequencies -- 532.8081 547.7245 637.2472 Red. masses -- 2.6777 2.9261 6.3993 Frc consts -- 0.4479 0.5172 1.5311 IR Inten -- 8.7697 8.5289 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.09 -0.01 -0.06 -0.09 0.29 -0.21 -0.00 2 6 0.10 0.00 0.13 -0.11 -0.00 0.13 0.01 -0.14 -0.00 3 6 0.06 -0.03 -0.09 -0.07 0.04 -0.09 -0.22 -0.27 0.02 4 6 0.03 0.01 0.02 -0.03 0.01 0.03 -0.27 0.17 0.00 5 6 -0.08 0.03 0.20 0.11 -0.02 0.19 -0.01 0.14 -0.00 6 6 -0.01 0.09 0.02 0.02 -0.10 0.04 0.21 0.23 -0.01 7 1 0.03 0.07 -0.19 -0.05 -0.09 -0.17 0.05 0.29 -0.00 8 6 -0.12 -0.15 -0.03 0.14 0.16 -0.04 0.01 0.02 0.00 9 6 -0.04 0.00 -0.04 -0.04 0.02 -0.03 -0.01 0.02 -0.02 10 1 -0.07 0.12 -0.09 -0.00 -0.16 0.24 -0.01 0.01 -0.02 11 1 -0.06 0.05 -0.07 -0.19 -0.06 -0.07 -0.01 0.00 -0.02 12 1 -0.06 -0.15 -0.12 0.08 0.16 -0.03 0.04 0.02 0.00 13 1 0.11 0.08 -0.21 -0.14 -0.08 -0.18 -0.14 0.27 -0.00 14 1 0.02 -0.03 -0.35 -0.04 0.02 -0.35 -0.06 -0.33 0.02 15 1 0.11 -0.02 0.17 -0.12 0.02 0.16 -0.05 0.29 -0.01 16 1 -0.08 -0.02 -0.34 0.08 0.01 -0.36 0.17 -0.30 0.01 17 1 0.08 -0.00 0.08 -0.25 0.03 -0.20 -0.02 0.02 -0.04 18 5 0.02 -0.03 -0.03 0.06 -0.00 -0.05 -0.01 0.02 0.02 19 1 0.41 -0.08 -0.21 -0.17 -0.00 0.12 -0.03 0.02 0.05 20 1 -0.07 0.32 0.19 0.14 -0.26 -0.19 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 712.1960 735.8422 772.6837 Red. masses -- 1.6164 3.3589 2.0465 Frc consts -- 0.4831 1.0716 0.7199 IR Inten -- 43.7870 2.3835 19.1187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.14 0.07 -0.15 -0.00 -0.01 0.02 0.01 2 6 0.01 0.00 0.06 -0.17 -0.03 -0.02 0.02 0.00 -0.14 3 6 -0.00 -0.01 -0.13 0.05 0.18 -0.00 -0.01 -0.02 0.02 4 6 0.00 -0.00 0.06 0.04 0.17 -0.02 -0.01 -0.03 -0.10 5 6 -0.01 -0.00 -0.08 0.14 0.02 0.02 -0.01 0.00 0.22 6 6 0.00 0.01 0.06 0.08 -0.14 -0.02 -0.01 0.01 -0.09 7 1 0.01 0.01 0.50 -0.05 -0.09 0.06 0.00 0.01 0.00 8 6 -0.00 -0.00 0.00 -0.06 -0.10 0.02 0.02 0.03 0.01 9 6 -0.00 -0.00 0.00 -0.06 0.02 -0.08 -0.01 0.02 -0.02 10 1 -0.00 0.01 -0.02 -0.09 0.12 -0.18 0.01 -0.06 0.09 11 1 0.02 0.01 0.01 -0.02 0.05 -0.08 -0.06 -0.04 -0.02 12 1 -0.01 -0.00 0.01 0.03 -0.11 -0.12 0.02 0.03 -0.06 13 1 0.02 0.00 0.49 -0.07 0.09 0.04 0.00 -0.02 -0.01 14 1 0.00 0.00 0.20 0.28 0.10 0.11 -0.03 -0.00 0.54 15 1 0.02 0.01 0.60 -0.16 -0.04 0.11 0.03 0.02 0.50 16 1 -0.00 0.00 0.20 0.27 -0.00 0.12 -0.02 0.02 0.55 17 1 0.02 -0.00 0.02 0.04 0.01 0.01 -0.09 0.02 -0.10 18 5 0.00 0.00 -0.01 -0.11 -0.02 0.09 0.02 -0.03 -0.04 19 1 -0.02 -0.00 0.02 0.23 -0.00 -0.18 0.09 -0.04 -0.07 20 1 0.01 -0.02 -0.02 -0.21 0.40 0.38 0.03 0.01 0.02 16 17 18 A A A Frequencies -- 850.9164 865.7999 882.7431 Red. masses -- 1.2526 1.4039 1.9698 Frc consts -- 0.5344 0.6200 0.9044 IR Inten -- 0.1890 6.8640 16.8364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 0.01 -0.02 -0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.03 3 6 -0.00 -0.01 0.07 0.02 0.03 0.02 -0.00 -0.01 0.00 4 6 0.00 -0.01 0.08 0.00 0.04 0.01 -0.00 -0.01 -0.03 5 6 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.01 0.00 -0.00 6 6 -0.00 -0.00 -0.07 0.01 -0.00 -0.01 -0.01 0.01 -0.02 7 1 0.01 0.01 0.52 0.00 -0.00 0.04 0.00 0.01 0.14 8 6 0.01 0.01 0.00 -0.03 -0.09 0.04 0.05 -0.02 0.19 9 6 0.01 0.01 0.01 -0.07 -0.01 -0.06 -0.12 0.10 -0.07 10 1 0.02 -0.04 0.04 -0.12 0.23 -0.26 -0.09 -0.01 -0.40 11 1 0.01 -0.05 0.04 0.02 0.19 -0.11 0.31 -0.28 0.33 12 1 0.02 0.02 -0.10 -0.09 -0.08 0.39 0.02 -0.00 -0.10 13 1 -0.02 -0.01 -0.48 0.01 0.05 -0.17 -0.00 -0.01 0.19 14 1 -0.03 -0.01 -0.48 0.06 0.01 -0.08 -0.02 -0.01 -0.01 15 1 0.00 0.00 -0.02 -0.01 -0.02 0.08 0.00 -0.01 -0.20 16 1 0.01 0.01 0.45 0.03 -0.00 0.14 -0.03 0.00 -0.09 17 1 -0.04 0.01 -0.07 0.17 -0.01 0.24 -0.04 0.07 -0.44 18 5 -0.01 -0.01 0.00 0.09 0.07 -0.02 0.08 -0.08 -0.03 19 1 0.06 -0.00 -0.07 -0.30 0.04 0.31 -0.00 0.06 -0.29 20 1 -0.03 0.06 0.05 0.17 -0.36 -0.34 -0.06 0.05 -0.22 19 20 21 A A A Frequencies -- 919.1510 923.9295 974.9821 Red. masses -- 2.0766 1.6601 1.3755 Frc consts -- 1.0337 0.8349 0.7704 IR Inten -- 8.2999 0.3104 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.01 -0.03 0.03 -0.01 -0.00 -0.00 -0.10 2 6 0.01 0.00 0.05 -0.00 -0.00 -0.09 0.00 0.00 0.01 3 6 -0.03 -0.06 0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.09 4 6 -0.00 -0.04 -0.05 0.00 -0.02 0.10 -0.01 -0.00 -0.09 5 6 0.05 0.01 0.03 0.02 0.00 -0.09 0.00 0.00 0.00 6 6 -0.01 0.04 -0.05 -0.00 0.02 0.10 0.00 -0.00 0.09 7 1 -0.01 0.05 0.29 -0.02 0.01 -0.53 -0.02 -0.01 -0.48 8 6 0.16 -0.09 0.02 0.08 -0.04 0.04 0.00 0.01 0.00 9 6 -0.01 0.01 -0.15 -0.03 0.03 -0.05 -0.00 -0.00 -0.00 10 1 -0.03 0.08 0.15 -0.02 0.02 -0.06 -0.00 0.00 -0.01 11 1 -0.32 0.26 -0.41 -0.00 -0.00 -0.02 0.00 0.00 0.00 12 1 0.32 -0.11 0.06 0.15 -0.05 -0.08 0.01 0.00 0.02 13 1 -0.01 -0.06 0.26 -0.02 -0.03 -0.49 0.01 -0.00 0.47 14 1 -0.08 -0.04 -0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.47 15 1 0.00 -0.03 -0.29 0.02 -0.00 0.54 0.00 -0.00 -0.07 16 1 -0.13 0.01 -0.02 -0.06 0.01 0.02 0.01 0.01 0.54 17 1 -0.05 0.04 0.16 -0.02 0.02 -0.08 0.01 -0.00 0.00 18 5 -0.05 0.04 0.12 -0.01 -0.00 0.08 -0.00 -0.00 -0.00 19 1 -0.17 0.11 0.06 -0.12 0.11 -0.08 0.01 -0.01 -0.01 20 1 -0.15 0.20 0.09 -0.14 0.16 -0.04 -0.00 0.01 0.02 22 23 24 A A A Frequencies -- 993.0514 1010.8623 1021.9637 Red. masses -- 1.2889 1.7433 4.3440 Frc consts -- 0.7489 1.0495 2.6730 IR Inten -- 0.0174 9.4659 1.7560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.00 0.01 -0.00 0.03 -0.05 -0.00 2 6 -0.00 -0.00 -0.09 -0.08 0.01 0.00 -0.29 -0.05 0.01 3 6 0.00 -0.00 0.09 -0.02 -0.04 -0.01 0.03 0.07 0.01 4 6 -0.00 -0.00 -0.04 0.07 -0.10 0.02 0.17 -0.22 -0.02 5 6 0.00 0.00 -0.00 0.04 0.03 -0.02 -0.03 -0.02 0.03 6 6 -0.00 -0.00 -0.03 0.02 0.05 0.01 0.12 0.30 -0.02 7 1 0.01 0.00 0.23 -0.01 0.07 -0.04 0.10 0.31 0.02 8 6 0.00 0.01 0.00 0.03 0.10 0.07 -0.06 -0.05 -0.07 9 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.02 0.02 0.01 0.04 10 1 -0.00 0.01 0.00 -0.11 0.22 -0.22 0.05 -0.12 0.06 11 1 -0.01 0.02 -0.02 0.06 0.16 -0.05 0.03 -0.13 0.11 12 1 0.01 0.00 0.02 0.20 0.06 0.43 -0.11 -0.04 -0.31 13 1 0.00 -0.00 0.30 0.07 -0.10 -0.09 0.12 -0.27 0.09 14 1 -0.02 -0.01 -0.54 -0.08 -0.03 0.04 0.07 0.05 -0.04 15 1 0.02 0.01 0.55 -0.10 0.08 -0.01 -0.30 -0.10 0.02 16 1 -0.02 -0.01 -0.48 0.03 0.04 0.01 -0.00 -0.06 0.00 17 1 0.01 -0.00 0.02 0.18 -0.03 0.24 -0.07 0.01 -0.14 18 5 -0.01 -0.00 -0.01 -0.07 -0.04 -0.11 0.05 0.03 0.07 19 1 0.04 -0.02 0.01 0.45 -0.25 -0.04 -0.30 0.16 0.03 20 1 0.02 -0.01 0.04 0.14 -0.07 0.35 -0.07 0.02 -0.26 25 26 27 A A A Frequencies -- 1050.7381 1063.2173 1103.7517 Red. masses -- 2.2241 1.6640 1.5531 Frc consts -- 1.4467 1.1083 1.1148 IR Inten -- 5.7937 29.6860 7.9265 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.18 0.00 0.02 -0.02 0.00 0.04 -0.01 -0.00 2 6 0.13 0.02 -0.01 0.01 0.04 0.00 -0.03 -0.00 -0.00 3 6 -0.00 0.19 -0.00 -0.02 -0.03 0.00 0.02 0.01 0.00 4 6 -0.03 -0.08 0.01 0.03 -0.03 -0.01 0.02 0.01 0.01 5 6 -0.03 0.00 -0.01 0.00 0.04 0.04 -0.08 -0.02 -0.03 6 6 -0.06 0.06 0.00 -0.03 -0.05 -0.01 -0.01 -0.00 0.01 7 1 -0.37 0.18 -0.01 -0.13 -0.01 0.06 0.03 -0.02 -0.03 8 6 0.02 0.01 0.03 -0.03 0.10 -0.10 -0.05 0.05 0.10 9 6 0.00 0.00 -0.02 -0.04 -0.08 0.04 0.08 0.01 -0.08 10 1 0.00 0.02 0.05 -0.11 0.22 -0.26 0.10 -0.08 0.39 11 1 -0.05 0.04 -0.07 0.15 0.11 0.04 -0.28 0.10 -0.29 12 1 0.06 0.01 0.10 0.23 0.06 -0.02 -0.24 0.07 0.42 13 1 -0.31 -0.29 -0.01 0.09 0.02 0.04 0.13 0.10 -0.03 14 1 -0.36 0.34 0.01 -0.13 0.01 0.00 0.10 -0.02 -0.01 15 1 0.15 0.02 -0.00 -0.02 0.20 -0.01 -0.04 0.05 0.01 16 1 -0.23 -0.42 0.02 0.10 0.03 -0.00 0.13 0.07 -0.01 17 1 -0.02 0.01 0.03 0.27 -0.09 0.28 -0.20 0.05 0.08 18 5 -0.00 -0.02 -0.01 0.07 -0.07 0.09 0.05 -0.10 0.01 19 1 0.06 -0.02 -0.05 -0.24 0.23 -0.33 0.05 0.08 -0.41 20 1 -0.00 0.01 0.02 -0.27 0.29 -0.30 -0.12 0.06 -0.24 28 29 30 A A A Frequencies -- 1108.5844 1182.3195 1206.2785 Red. masses -- 1.6011 1.1328 1.1739 Frc consts -- 1.1593 0.9330 1.0064 IR Inten -- 14.4167 0.1071 2.0897 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.00 -0.04 -0.03 0.00 -0.02 -0.04 0.00 2 6 -0.02 0.08 -0.00 -0.01 0.07 -0.00 -0.01 -0.00 0.00 3 6 -0.03 -0.05 0.00 0.05 -0.02 -0.00 -0.03 0.03 0.00 4 6 0.11 -0.02 -0.00 -0.01 -0.01 0.00 0.03 0.02 -0.00 5 6 -0.03 0.04 -0.01 0.00 0.00 -0.00 -0.07 0.00 0.00 6 6 -0.10 -0.05 0.01 0.01 -0.01 -0.00 0.05 -0.03 -0.00 7 1 -0.43 0.07 -0.00 0.17 -0.07 -0.01 0.53 -0.22 -0.01 8 6 0.01 -0.08 0.02 -0.01 -0.00 0.00 0.02 0.01 0.01 9 6 0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 10 1 0.04 -0.09 0.08 0.00 -0.00 0.01 -0.00 -0.00 0.01 11 1 -0.04 -0.06 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 12 1 0.04 -0.07 -0.16 -0.01 -0.00 0.00 0.15 -0.01 -0.07 13 1 0.42 0.22 -0.00 -0.13 -0.11 0.00 0.41 0.32 -0.01 14 1 -0.22 0.01 0.00 0.44 -0.17 -0.01 -0.40 0.18 0.01 15 1 -0.09 0.53 -0.01 -0.10 0.66 -0.01 -0.01 -0.03 0.00 16 1 0.25 0.08 -0.01 -0.40 -0.31 0.02 -0.30 -0.26 0.01 17 1 -0.08 0.03 -0.11 -0.01 0.00 -0.00 0.02 -0.00 0.02 18 5 -0.01 0.05 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 19 1 0.00 -0.04 0.18 0.00 0.00 -0.00 0.06 0.00 -0.02 20 1 0.09 -0.11 0.05 0.00 -0.01 -0.01 0.01 -0.06 -0.04 31 32 33 A A A Frequencies -- 1208.4708 1238.7329 1280.7186 Red. masses -- 1.9484 1.2661 1.5190 Frc consts -- 1.6765 1.1446 1.4680 IR Inten -- 6.0804 17.2772 35.5537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.02 -0.01 -0.00 0.01 0.00 -0.00 2 6 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.08 -0.04 0.00 0.01 0.02 -0.00 -0.00 0.01 -0.00 4 6 0.07 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 5 6 0.23 -0.02 -0.00 -0.08 -0.02 0.01 -0.01 -0.03 0.02 6 6 0.02 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 7 1 -0.17 0.11 0.01 0.09 -0.04 0.01 -0.05 0.02 0.03 8 6 -0.08 -0.03 -0.03 0.05 -0.00 -0.05 0.05 -0.05 -0.14 9 6 0.01 0.01 0.02 -0.01 0.04 0.01 -0.01 0.07 0.05 10 1 0.02 -0.04 0.00 0.02 -0.08 -0.01 0.04 -0.14 -0.15 11 1 -0.03 -0.04 0.02 0.07 -0.08 0.11 0.03 -0.12 0.15 12 1 -0.59 0.04 0.29 0.03 -0.01 0.41 0.13 -0.08 0.69 13 1 0.12 0.07 -0.01 0.07 0.06 -0.02 0.04 0.03 0.02 14 1 -0.41 0.08 0.01 0.07 0.00 -0.00 0.05 -0.01 -0.00 15 1 0.00 0.08 -0.00 -0.01 0.02 0.00 -0.00 0.02 0.00 16 1 -0.37 -0.20 0.01 0.05 0.01 -0.00 0.00 -0.00 0.00 17 1 -0.07 0.01 -0.06 0.00 0.03 -0.10 -0.04 0.05 -0.31 18 5 0.02 -0.05 -0.01 0.04 -0.06 -0.07 -0.07 0.02 0.09 19 1 -0.15 0.01 -0.00 -0.46 -0.05 0.31 0.32 0.05 -0.25 20 1 -0.06 0.16 0.06 -0.07 0.51 0.41 -0.05 -0.25 -0.20 34 35 36 A A A Frequencies -- 1295.2313 1346.8940 1383.1511 Red. masses -- 2.5993 2.2478 1.3325 Frc consts -- 2.5692 2.4025 1.5019 IR Inten -- 1.2401 0.4341 2.1689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.00 -0.08 -0.07 0.00 0.03 0.05 -0.00 2 6 -0.00 0.08 -0.00 -0.02 0.15 -0.00 -0.00 0.03 -0.00 3 6 0.07 -0.07 -0.00 0.11 -0.02 -0.00 -0.06 0.02 0.00 4 6 -0.04 -0.07 0.00 -0.14 -0.08 0.01 -0.02 -0.01 0.00 5 6 0.05 0.24 -0.01 -0.04 0.04 0.00 0.03 -0.08 -0.00 6 6 0.09 -0.08 -0.00 0.15 -0.03 -0.00 0.04 -0.02 -0.00 7 1 0.17 -0.11 -0.01 -0.43 0.19 0.01 -0.37 0.14 0.00 8 6 -0.16 -0.05 0.01 0.09 0.00 -0.02 -0.10 0.02 0.02 9 6 0.05 0.06 0.00 -0.02 -0.02 -0.00 0.01 0.02 -0.02 10 1 0.09 -0.11 0.11 -0.02 -0.01 -0.01 0.03 -0.05 0.11 11 1 -0.12 -0.12 0.01 0.06 0.03 0.02 0.00 -0.10 0.05 12 1 0.51 -0.16 0.24 -0.52 0.09 -0.04 0.60 -0.09 0.03 13 1 -0.26 -0.25 0.00 0.39 0.33 -0.01 0.26 0.21 -0.01 14 1 -0.35 0.09 0.01 0.08 -0.01 -0.00 0.30 -0.12 -0.01 15 1 0.03 -0.13 0.00 0.05 -0.30 0.00 0.04 -0.26 0.00 16 1 0.16 0.14 -0.01 -0.03 -0.02 0.00 -0.29 -0.21 0.01 17 1 -0.20 0.07 -0.15 0.11 -0.03 0.06 -0.04 0.03 0.06 18 5 0.04 0.00 -0.03 -0.02 -0.00 0.02 0.02 0.00 -0.02 19 1 -0.10 -0.00 0.09 0.04 0.01 -0.04 -0.04 -0.01 0.05 20 1 0.02 0.02 -0.06 -0.02 -0.00 0.03 0.02 0.01 -0.02 37 38 39 A A A Frequencies -- 1399.4500 1488.3009 1495.8185 Red. masses -- 1.1788 2.1025 1.0459 Frc consts -- 1.3602 2.7439 1.3787 IR Inten -- 2.7939 6.0372 8.5745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.14 -0.02 0.00 0.01 0.01 -0.00 2 6 0.00 -0.01 0.00 0.02 -0.12 0.00 -0.01 0.01 0.00 3 6 0.00 -0.01 -0.00 0.13 0.03 -0.00 0.00 -0.01 -0.00 4 6 0.01 0.01 0.00 -0.10 0.04 0.00 0.01 0.01 -0.00 5 6 0.01 0.01 0.00 0.03 -0.15 0.00 -0.01 0.00 -0.00 6 6 -0.00 0.00 0.00 0.08 0.06 -0.00 0.01 -0.01 -0.00 7 1 0.03 -0.01 -0.00 -0.16 0.17 0.00 -0.03 0.01 0.00 8 6 0.00 -0.01 -0.03 -0.04 0.03 0.01 -0.01 -0.02 -0.01 9 6 -0.05 0.04 -0.10 0.01 -0.00 -0.00 -0.01 -0.05 -0.01 10 1 0.04 -0.25 0.52 -0.02 0.09 -0.00 -0.11 0.43 0.46 11 1 0.38 -0.28 0.29 0.01 -0.04 0.02 0.51 0.37 0.06 12 1 -0.04 -0.00 0.05 0.31 -0.02 -0.00 0.03 -0.03 0.06 13 1 -0.07 -0.06 -0.00 0.10 0.21 -0.00 -0.02 -0.02 0.01 14 1 -0.05 0.02 0.00 -0.31 0.21 0.01 -0.02 0.00 -0.00 15 1 -0.01 0.05 -0.00 -0.09 0.60 -0.01 -0.00 -0.02 0.00 16 1 0.03 0.03 -0.00 0.26 0.31 -0.01 -0.03 -0.02 0.00 17 1 0.30 0.03 0.47 -0.11 0.01 0.02 -0.19 -0.03 -0.38 18 5 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 19 1 0.05 0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.00 20 1 -0.00 -0.05 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 40 41 42 A A A Frequencies -- 1500.6950 1530.2953 1619.6145 Red. masses -- 1.0616 2.1304 5.1830 Frc consts -- 1.4086 2.9394 8.0104 IR Inten -- 5.2647 18.3127 1.0847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.09 -0.12 0.01 -0.03 -0.21 0.01 2 6 -0.00 -0.01 0.00 0.10 0.02 -0.00 -0.05 0.35 -0.01 3 6 0.01 -0.00 0.00 -0.12 0.09 0.00 0.10 -0.19 0.00 4 6 -0.00 0.01 0.00 -0.06 -0.11 0.00 0.06 0.19 -0.00 5 6 0.00 -0.01 -0.00 0.13 0.02 -0.00 0.05 -0.28 0.00 6 6 0.01 -0.00 -0.00 -0.09 0.08 0.00 -0.13 0.17 0.00 7 1 -0.04 0.02 -0.00 0.43 -0.11 -0.01 0.32 -0.01 -0.01 8 6 -0.03 0.01 0.02 -0.03 -0.01 0.00 -0.02 0.03 0.00 9 6 -0.05 0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.09 -0.48 0.11 -0.01 0.00 0.08 0.00 -0.01 -0.01 11 1 -0.02 0.44 -0.19 0.07 0.07 0.00 -0.01 -0.01 0.00 12 1 0.06 -0.01 -0.02 -0.03 -0.01 0.01 0.23 -0.01 -0.01 13 1 -0.02 -0.01 -0.01 0.40 0.23 -0.01 -0.29 -0.08 0.01 14 1 -0.04 0.02 0.00 0.46 -0.13 -0.01 -0.24 -0.08 0.01 15 1 -0.01 0.04 -0.00 0.12 0.01 -0.00 0.07 -0.49 0.01 16 1 -0.01 0.01 -0.00 0.39 0.24 -0.02 0.24 -0.02 -0.01 17 1 0.61 -0.07 -0.36 0.03 -0.01 -0.07 0.01 0.00 0.02 18 5 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 19 1 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 20 1 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1639.9250 2576.2702 2648.8988 Red. masses -- 5.3577 1.0534 1.1278 Frc consts -- 8.4894 4.1194 4.6623 IR Inten -- 12.3519 125.2295 126.1129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.12 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.14 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.28 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.28 0.12 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.20 -0.04 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.29 -0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.32 0.21 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 12 1 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.00 13 1 -0.28 -0.32 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.29 -0.20 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.16 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.23 0.27 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 5 0.00 -0.00 -0.00 -0.04 0.02 0.05 -0.07 -0.08 -0.01 19 1 -0.01 -0.01 0.00 -0.20 -0.58 -0.25 0.21 0.65 0.30 20 1 0.00 0.02 0.01 0.62 0.33 -0.24 0.55 0.28 -0.22 46 47 48 A A A Frequencies -- 3023.4298 3024.1087 3086.5145 Red. masses -- 1.0360 1.0793 1.1025 Frc consts -- 5.5795 5.8155 6.1880 IR Inten -- 27.6047 17.6674 21.2712 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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 8 6 0.00 0.02 -0.00 -0.01 -0.08 -0.00 -0.00 -0.00 0.00 9 6 -0.02 0.01 -0.04 -0.00 0.01 -0.01 -0.08 -0.00 0.05 10 1 0.58 0.14 -0.02 0.11 0.03 0.00 0.72 0.18 -0.00 11 1 -0.25 0.24 0.48 -0.04 0.04 0.07 0.26 -0.27 -0.54 12 1 -0.04 -0.23 -0.01 0.14 0.94 0.02 0.00 0.00 -0.00 13 1 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.05 -0.48 0.02 -0.02 -0.24 0.01 -0.01 0.11 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 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3093.0646 3149.4391 3156.2511 Red. masses -- 1.1021 1.0866 1.0860 Frc consts -- 6.2125 6.3499 6.3741 IR Inten -- 20.5003 8.5882 1.8115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 0.03 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.02 0.00 -0.00 0.03 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.05 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 0.04 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.03 -0.07 0.00 0.01 0.02 -0.00 7 1 -0.01 -0.01 0.00 0.30 0.79 -0.02 -0.10 -0.27 0.01 8 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.01 -0.09 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.27 0.05 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 11 1 -0.20 0.16 0.37 -0.00 0.00 0.00 0.00 -0.00 -0.01 12 1 0.02 0.13 0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 13 1 0.02 -0.03 -0.00 0.05 -0.07 -0.00 0.38 -0.50 -0.01 14 1 0.00 0.01 -0.00 0.06 0.15 -0.00 0.23 0.60 -0.02 15 1 0.00 0.00 0.00 -0.20 -0.03 0.01 -0.31 -0.05 0.01 16 1 -0.00 0.00 0.00 0.28 -0.36 -0.00 0.03 -0.04 -0.00 17 1 0.08 0.83 -0.05 0.00 0.00 -0.00 -0.00 -0.03 0.00 18 5 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 3166.1925 3173.3443 3184.9613 Red. masses -- 1.0897 1.0933 1.0973 Frc consts -- 6.4361 6.4870 6.5580 IR Inten -- 8.1444 32.5605 14.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.00 0.03 -0.04 -0.00 -0.02 0.03 0.00 2 6 -0.05 -0.01 0.00 0.01 0.01 -0.00 -0.06 -0.01 0.00 3 6 0.00 0.00 -0.00 -0.02 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.03 0.04 0.00 0.03 -0.04 -0.00 0.01 -0.01 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 7 1 0.13 0.33 -0.01 0.08 0.20 -0.01 -0.05 -0.13 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 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 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.32 -0.41 -0.01 -0.32 0.41 0.01 -0.14 0.17 0.00 14 1 -0.01 -0.02 0.00 0.21 0.54 -0.02 0.17 0.44 -0.01 15 1 0.57 0.08 -0.02 -0.14 -0.03 0.00 0.70 0.11 -0.02 16 1 -0.32 0.40 0.00 -0.35 0.45 0.00 0.28 -0.36 -0.00 17 1 -0.00 -0.02 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 18 5 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 5 and mass 11.00931 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 118.09538 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 513.844127 1648.354654 1819.850015 X 0.999938 -0.001222 0.011060 Y 0.001163 0.999985 0.005328 Z -0.011066 -0.005315 0.999925 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16856 0.05255 0.04759 Rotational constants (GHZ): 3.51223 1.09487 0.99170 Zero-point vibrational energy 436088.0 (Joules/Mol) 104.22754 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.53 180.64 240.06 283.70 295.91 (Kelvin) 304.87 448.27 597.44 611.40 766.59 788.05 916.86 1024.69 1058.71 1111.72 1224.28 1245.69 1270.07 1322.45 1329.33 1402.78 1428.78 1454.41 1470.38 1511.78 1529.73 1588.05 1595.01 1701.09 1735.57 1738.72 1782.26 1842.67 1863.55 1937.88 1990.05 2013.50 2141.33 2152.15 2159.17 2201.75 2330.26 2359.49 3706.68 3811.17 4350.04 4351.02 4440.81 4450.23 4531.34 4541.14 4555.44 4565.73 4582.45 Zero-point correction= 0.166097 (Hartree/Particle) Thermal correction to Energy= 0.175230 Thermal correction to Enthalpy= 0.176175 Thermal correction to Gibbs Free Energy= 0.131949 Sum of electronic and zero-point Energies= -336.235699 Sum of electronic and thermal Energies= -336.226565 Sum of electronic and thermal Enthalpies= -336.225621 Sum of electronic and thermal Free Energies= -336.269847 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.959 34.424 93.080 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.214 Rotational 0.889 2.981 28.824 Vibrational 108.181 28.462 24.043 Vibration 1 0.595 1.980 5.127 Vibration 2 0.610 1.928 3.013 Vibration 3 0.624 1.883 2.471 Vibration 4 0.637 1.844 2.159 Vibration 5 0.640 1.832 2.082 Vibration 6 0.643 1.823 2.027 Vibration 7 0.700 1.652 1.354 Vibration 8 0.779 1.437 0.908 Vibration 9 0.787 1.416 0.875 Vibration 10 0.888 1.177 0.581 Vibration 11 0.903 1.145 0.549 Q Log10(Q) Ln(Q) Total Bot 0.203055D-60 -60.692387 -139.749385 Total V=0 0.509250D+16 15.706931 36.166545 Vib (Bot) 0.905744D-74 -74.042995 -170.490295 Vib (Bot) 1 0.483697D+01 0.684573 1.576288 Vib (Bot) 2 0.162558D+01 0.211009 0.485866 Vib (Bot) 3 0.120906D+01 0.082449 0.189846 Vib (Bot) 4 0.101230D+01 0.005311 0.012230 Vib (Bot) 5 0.967378D+00 -0.014404 -0.033166 Vib (Bot) 6 0.936619D+00 -0.028437 -0.065478 Vib (Bot) 7 0.606364D+00 -0.217267 -0.500275 Vib (Bot) 8 0.424393D+00 -0.372231 -0.857095 Vib (Bot) 9 0.411636D+00 -0.385487 -0.887615 Vib (Bot) 10 0.299376D+00 -0.523783 -1.206054 Vib (Bot) 11 0.287142D+00 -0.541903 -1.247778 Vib (V=0) 0.227155D+03 2.356323 5.425635 Vib (V=0) 1 0.536274D+01 0.729387 1.679475 Vib (V=0) 2 0.220074D+01 0.342569 0.788794 Vib (V=0) 3 0.180837D+01 0.257287 0.592426 Vib (V=0) 4 0.162905D+01 0.211935 0.487999 Vib (V=0) 5 0.158895D+01 0.201111 0.463076 Vib (V=0) 6 0.156172D+01 0.193604 0.445790 Vib (V=0) 7 0.128592D+01 0.109215 0.251478 Vib (V=0) 8 0.115583D+01 0.062893 0.144817 Vib (V=0) 9 0.114765D+01 0.059808 0.137712 Vib (V=0) 10 0.108277D+01 0.034538 0.079527 Vib (V=0) 11 0.107659D+01 0.032048 0.073794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504433D+08 7.702803 17.736360 Rotational 0.444431D+06 5.647804 13.004550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004366 0.000000833 -0.000003187 2 6 0.000002824 -0.000000966 0.000004303 3 6 -0.000005324 0.000000570 0.000001600 4 6 0.000004783 0.000000311 -0.000002734 5 6 -0.000000289 0.000001656 -0.000004594 6 6 -0.000005116 0.000001784 0.000004145 7 1 0.000000597 0.000000315 -0.000000177 8 6 0.000009755 -0.000024349 -0.000000038 9 6 -0.000009347 -0.000002239 -0.000019965 10 1 -0.000002763 0.000005702 0.000002719 11 1 -0.000001387 0.000000607 0.000006877 12 1 0.000003778 0.000005629 -0.000001032 13 1 0.000000698 -0.000000310 0.000000672 14 1 0.000001260 -0.000000460 0.000000055 15 1 -0.000000393 -0.000000061 -0.000000598 16 1 -0.000000566 0.000000150 0.000000559 17 1 0.000003645 -0.000005211 0.000005790 18 5 -0.000006150 0.000021366 0.000016828 19 1 -0.000001103 0.000001324 -0.000006044 20 1 0.000000733 -0.000006650 -0.000005179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024349 RMS 0.000006429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014816 RMS 0.000003815 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 --- 0.00111 0.00140 0.00240 0.01604 0.01685 Eigenvalues --- 0.01734 0.02103 0.02168 0.02305 0.02403 Eigenvalues --- 0.02577 0.02797 0.02900 0.03716 0.04244 Eigenvalues --- 0.04372 0.04600 0.04722 0.08555 0.09451 Eigenvalues --- 0.10315 0.10900 0.11304 0.11523 0.11956 Eigenvalues --- 0.12338 0.12607 0.12815 0.14843 0.16444 Eigenvalues --- 0.18865 0.19238 0.19578 0.20210 0.23649 Eigenvalues --- 0.23905 0.24608 0.25359 0.28160 0.29860 Eigenvalues --- 0.32676 0.33070 0.33221 0.34196 0.35053 Eigenvalues --- 0.35405 0.35413 0.35564 0.35720 0.40617 Eigenvalues --- 0.41038 0.45691 0.45952 0.50265 Angle between quadratic step and forces= 73.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054521 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62598 0.00000 0.00000 0.00001 0.00001 2.62599 R2 2.63071 -0.00000 0.00000 -0.00001 -0.00001 2.63070 R3 2.04833 0.00000 0.00000 0.00000 0.00000 2.04833 R4 2.63076 -0.00000 0.00000 -0.00001 -0.00001 2.63076 R5 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R6 2.62605 0.00000 0.00000 0.00001 0.00001 2.62606 R7 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R8 2.64343 -0.00000 0.00000 -0.00000 -0.00000 2.64343 R9 2.04864 0.00000 0.00000 0.00001 0.00001 2.04864 R10 2.63960 -0.00000 0.00000 -0.00001 -0.00001 2.63959 R11 2.86451 -0.00000 0.00000 -0.00001 -0.00001 2.86450 R12 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R13 2.95733 -0.00001 0.00000 -0.00008 -0.00008 2.95725 R14 2.06830 -0.00000 0.00000 0.00003 0.00003 2.06833 R15 2.95330 0.00001 0.00000 0.00009 0.00009 2.95338 R16 2.06491 -0.00000 0.00000 -0.00003 -0.00003 2.06488 R17 2.06398 -0.00000 0.00000 -0.00001 -0.00001 2.06397 R18 2.06296 0.00001 0.00000 0.00004 0.00004 2.06300 R19 2.25316 -0.00000 0.00000 -0.00003 -0.00003 2.25313 R20 2.25513 0.00000 0.00000 0.00002 0.00002 2.25515 A1 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A2 2.09679 -0.00000 0.00000 -0.00001 -0.00001 2.09678 A3 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08969 A4 2.08223 -0.00000 0.00000 0.00000 0.00000 2.08223 A5 2.10103 -0.00000 0.00000 -0.00001 -0.00001 2.10102 A6 2.09993 0.00000 0.00000 0.00001 0.00001 2.09994 A7 2.10024 -0.00000 0.00000 -0.00001 -0.00001 2.10023 A8 2.09429 0.00000 0.00000 0.00001 0.00001 2.09430 A9 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A10 2.11306 0.00000 0.00000 0.00001 0.00001 2.11307 A11 2.07998 -0.00000 0.00000 -0.00001 -0.00001 2.07998 A12 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A13 2.05762 0.00000 0.00000 -0.00000 -0.00000 2.05762 A14 2.12865 -0.00001 0.00000 -0.00007 -0.00007 2.12858 A15 2.09692 0.00001 0.00000 0.00007 0.00007 2.09699 A16 2.11649 -0.00000 0.00000 -0.00000 -0.00000 2.11648 A17 2.08507 0.00000 0.00000 0.00001 0.00001 2.08507 A18 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A19 1.95729 -0.00000 0.00000 0.00003 0.00003 1.95732 A20 1.88829 0.00001 0.00000 0.00003 0.00003 1.88832 A21 2.03094 -0.00001 0.00000 -0.00009 -0.00009 2.03085 A22 1.85206 -0.00000 0.00000 -0.00007 -0.00007 1.85199 A23 1.80548 0.00001 0.00000 0.00041 0.00041 1.80590 A24 1.92142 -0.00000 0.00000 -0.00032 -0.00032 1.92111 A25 1.94598 -0.00001 0.00000 -0.00008 -0.00008 1.94591 A26 1.91004 0.00000 0.00000 0.00004 0.00004 1.91008 A27 1.95349 0.00001 0.00000 0.00006 0.00006 1.95355 A28 1.88605 0.00000 0.00000 0.00012 0.00012 1.88617 A29 1.88665 -0.00000 0.00000 -0.00004 -0.00004 1.88661 A30 1.87921 -0.00001 0.00000 -0.00011 -0.00011 1.87911 A31 2.11500 0.00001 0.00000 0.00024 0.00024 2.11524 A32 2.09241 -0.00001 0.00000 -0.00028 -0.00028 2.09213 A33 2.07273 0.00000 0.00000 0.00005 0.00005 2.07278 D1 0.00334 0.00000 0.00000 0.00002 0.00002 0.00335 D2 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D3 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D4 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D5 -0.00286 0.00000 0.00000 -0.00001 -0.00001 -0.00287 D6 3.13767 -0.00000 0.00000 -0.00001 -0.00001 3.13765 D7 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14060 D8 -0.00205 0.00000 0.00000 -0.00001 -0.00001 -0.00206 D9 0.00107 -0.00000 0.00000 -0.00001 -0.00001 0.00105 D10 3.13826 -0.00000 0.00000 -0.00001 -0.00001 3.13825 D11 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D12 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00131 D13 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D14 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D15 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D16 -0.00942 -0.00000 0.00000 -0.00000 -0.00000 -0.00942 D17 0.00646 0.00000 0.00000 0.00000 0.00000 0.00647 D18 -3.13610 -0.00000 0.00000 -0.00001 -0.00001 -3.13611 D19 -3.12736 0.00000 0.00000 0.00001 0.00001 -3.12735 D20 0.01326 -0.00000 0.00000 -0.00001 -0.00001 0.01325 D21 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D22 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D23 3.14054 0.00000 0.00000 0.00001 0.00001 3.14055 D24 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D25 1.06596 0.00000 0.00000 0.00014 0.00014 1.06610 D26 3.10259 0.00000 0.00000 0.00009 0.00009 3.10268 D27 -1.00767 -0.00001 0.00000 -0.00037 -0.00037 -1.00804 D28 -2.07663 0.00000 0.00000 0.00012 0.00012 -2.07650 D29 -0.03999 0.00000 0.00000 0.00007 0.00007 -0.03992 D30 2.13293 -0.00001 0.00000 -0.00039 -0.00039 2.13255 D31 3.07041 0.00000 0.00000 -0.00049 -0.00049 3.06992 D32 0.98482 0.00000 0.00000 -0.00062 -0.00062 0.98420 D33 -1.09697 0.00000 0.00000 -0.00055 -0.00055 -1.09753 D34 1.01212 -0.00000 0.00000 -0.00051 -0.00051 1.01161 D35 -1.07347 -0.00000 0.00000 -0.00063 -0.00063 -1.07411 D36 3.12792 -0.00000 0.00000 -0.00056 -0.00056 3.12735 D37 -1.01060 -0.00000 0.00000 -0.00030 -0.00030 -1.01090 D38 -3.09619 -0.00000 0.00000 -0.00043 -0.00043 -3.09662 D39 1.10520 -0.00000 0.00000 -0.00036 -0.00036 1.10484 D40 0.56939 -0.00000 0.00000 -0.00163 -0.00163 0.56777 D41 -2.65709 -0.00000 0.00000 -0.00143 -0.00143 -2.65852 D42 -1.58504 -0.00000 0.00000 -0.00192 -0.00192 -1.58696 D43 1.47166 -0.00000 0.00000 -0.00173 -0.00173 1.46994 D44 2.72528 -0.00000 0.00000 -0.00191 -0.00191 2.72336 D45 -0.50120 -0.00000 0.00000 -0.00172 -0.00172 -0.50292 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002963 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-2.468382D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3921 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3897 -DE/DX = 0.0 ! ! R7 R(3,14) 1.084 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0841 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5158 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0851 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5649 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0945 -DE/DX = 0.0 ! ! R15 R(8,18) 1.5629 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0927 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R18 R(9,17) 1.0917 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1923 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1934 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1333 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1365 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7301 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3029 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.3794 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.3176 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3343 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.9945 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.6708 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0701 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.174 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.7545 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.8927 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.9585 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.1488 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.2656 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.4659 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.2685 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.1464 -DE/DX = 0.0 ! ! A20 A(5,8,12) 108.193 -DE/DX = 0.0 ! ! A21 A(5,8,18) 116.3594 -DE/DX = 0.0 ! ! A22 A(9,8,12) 106.111 -DE/DX = 0.0 ! ! A23 A(9,8,18) 103.4702 -DE/DX = 0.0 ! ! A24 A(12,8,18) 110.0713 -DE/DX = 0.0 ! ! A25 A(8,9,10) 111.4924 -DE/DX = 0.0 ! ! A26 A(8,9,11) 109.4393 -DE/DX = 0.0 ! ! A27 A(8,9,17) 111.9303 -DE/DX = 0.0 ! ! A28 A(10,9,11) 108.0694 -DE/DX = 0.0 ! ! A29 A(10,9,17) 108.0949 -DE/DX = 0.0 ! ! A30 A(11,9,17) 107.665 -DE/DX = 0.0 ! ! A31 A(8,18,19) 121.1943 -DE/DX = 0.0 ! ! A32 A(8,18,20) 119.8704 -DE/DX = 0.0 ! ! A33 A(19,18,20) 118.7613 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1922 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -179.9245 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.916 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.0327 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1645 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.7744 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.9433 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) -0.1179 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0604 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.8084 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8229 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.075 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3484 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.2088 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.9028 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.54 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.3705 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.6861 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.1842 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 0.7592 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.1151 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.9459 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.9404 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0014 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 61.083 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 177.7707 -DE/DX = 0.0 ! ! D27 D(4,5,8,18) -57.7563 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -118.9749 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) -2.2871 -DE/DX = 0.0 ! ! D30 D(6,5,8,18) 122.1859 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 175.8934 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) 56.3906 -DE/DX = 0.0 ! ! D33 D(5,8,9,17) -62.8836 -DE/DX = 0.0 ! ! D34 D(12,8,9,10) 57.9611 -DE/DX = 0.0 ! ! D35 D(12,8,9,11) -61.5417 -DE/DX = 0.0 ! ! D36 D(12,8,9,17) 179.1842 -DE/DX = 0.0 ! ! D37 D(18,8,9,10) -57.9202 -DE/DX = 0.0 ! ! D38 D(18,8,9,11) -177.423 -DE/DX = 0.0 ! ! D39 D(18,8,9,17) 63.3028 -DE/DX = 0.0 ! ! D40 D(5,8,18,19) 32.5307 -DE/DX = 0.0 ! ! D41 D(5,8,18,20) -152.3219 -DE/DX = 0.0 ! ! D42 D(9,8,18,19) -90.9262 -DE/DX = 0.0 ! ! D43 D(9,8,18,20) 84.2212 -DE/DX = 0.0 ! ! D44 D(12,8,18,19) 156.0372 -DE/DX = 0.0 ! ! D45 D(12,8,18,20) -28.8153 -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 0.263201D+00 0.668990D+00 0.223151D+01 x 0.684416D-01 0.173961D+00 0.580272D+00 y -0.237897D+00 -0.604675D+00 -0.201698D+01 z -0.894167D-01 -0.227275D+00 -0.758106D+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 0.107490D+03 0.159284D+02 0.177227D+02 aniso 0.491557D+02 0.728413D+01 0.810469D+01 xx 0.131238D+03 0.194475D+02 0.216383D+02 yx 0.402874D+01 0.596998D+00 0.664250D+00 yy 0.804868D+02 0.119269D+02 0.132705D+02 zx -0.113795D+02 -0.168626D+01 -0.187622D+01 zy 0.279811D+01 0.414638D+00 0.461347D+00 zz 0.110745D+03 0.164107D+02 0.182594D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01757538 0.12398182 0.22839295 6 0.72963849 2.39638190 -0.87838596 6 3.27992522 3.03325586 -0.98493152 6 5.09420811 1.41205991 0.00312672 6 4.40794286 -0.87688832 1.13338879 6 1.84184868 -1.48874974 1.22426125 1 1.26240511 -3.25489743 2.09003022 6 6.35361944 -2.66747284 2.23500862 6 7.89195427 -1.42600481 4.43457434 1 9.19282180 -2.77410951 5.30302604 1 6.59113172 -0.76163140 5.89281358 1 5.35331140 -4.27399612 3.06947836 1 7.07185888 1.93211343 -0.12076621 1 3.85949495 4.79789172 -1.84877028 1 -0.68401358 3.65829288 -1.65375067 1 -1.96072925 -0.39855531 0.32279251 1 8.98875150 0.19689425 3.78724397 5 8.44872627 -3.62576141 0.38726190 1 9.21471154 -2.32334253 -1.28417966 1 9.42483261 -5.62844622 0.73665969 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263201D+00 0.668990D+00 0.223151D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.263201D+00 0.668990D+00 0.223151D+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 0.107490D+03 0.159284D+02 0.177227D+02 aniso 0.491557D+02 0.728413D+01 0.810469D+01 xx 0.124269D+03 0.184147D+02 0.204891D+02 yx -0.120465D+02 -0.178511D+01 -0.198620D+01 yy 0.108956D+03 0.161456D+02 0.179644D+02 zx 0.866111D+01 0.128344D+01 0.142802D+01 zy -0.166444D+02 -0.246645D+01 -0.274429D+01 zz 0.892459D+02 0.132249D+02 0.147147D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\02-Sep -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H11B anti-Markovnikov BH3 styrene product\\0,1\C,0.028 7490052,-0.1332097843,0.0206597636\C,0.0232782044,-0.0069440799,1.4045 118026\C,1.2309309688,0.1492723906,2.0792169127\C,2.4290193444,0.17986 50136,1.3758185908\C,2.4522204334,0.0481791667,-0.0166202845\C,1.23214 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IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 55 minutes 1.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 03:41:12 2026.