Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395867/Gau-41477.inp" -scrdir="/scratch/webmo-1704971/395867/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 41478. 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 1.38961 B2 1.39214 B3 1.38965 B4 1.39884 B5 1.39211 B6 1.08508 B7 1.51583 B8 1.56495 B9 1.0927 B10 1.09221 B11 1.0945 B12 1.08409 B13 1.08398 B14 1.08346 B15 1.08393 B16 1.09167 B17 1.56282 B18 1.19232 B19 1.19336 A1 119.3028 A2 120.33488 A3 121.06964 A4 120.13302 A5 119.46555 A6 120.14466 A7 112.14471 A8 111.49668 A9 109.43704 A10 108.19111 A11 119.75454 A12 119.67088 A13 120.38019 A14 120.13705 A15 84.87786 A16 116.76322 A17 102.43074 A18 118.75859 D1 0.06123 D2 -0.34857 D3 0.19121 D4 179.77511 D5 179.93956 D6 -118.98194 D7 175.92161 D8 56.42597 D9 -2.29136 D10 -179.18461 D11 179.90292 D12 -179.92449 D13 -179.91663 D14 14.74822 D15 -58.0521 D16 -121.40504 D17 -137.11777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 estimate D2E/DX2 ! ! R2 R(1,6) 1.3921 estimate D2E/DX2 ! ! R3 R(1,16) 1.0839 estimate D2E/DX2 ! ! R4 R(2,3) 1.3921 estimate D2E/DX2 ! ! R5 R(2,15) 1.0835 estimate D2E/DX2 ! ! R6 R(3,4) 1.3896 estimate D2E/DX2 ! ! R7 R(3,14) 1.084 estimate D2E/DX2 ! ! R8 R(4,5) 1.3988 estimate D2E/DX2 ! ! R9 R(4,13) 1.0841 estimate D2E/DX2 ! ! R10 R(5,6) 1.3968 estimate D2E/DX2 ! ! R11 R(5,8) 1.5158 estimate D2E/DX2 ! ! R12 R(6,7) 1.0851 estimate D2E/DX2 ! ! R13 R(8,9) 1.565 estimate D2E/DX2 ! ! R14 R(8,12) 1.0945 estimate D2E/DX2 ! ! R15 R(8,18) 1.5628 estimate D2E/DX2 ! ! R16 R(9,10) 1.0927 estimate D2E/DX2 ! ! R17 R(9,11) 1.0922 estimate D2E/DX2 ! ! R18 R(9,17) 1.0917 estimate D2E/DX2 ! ! R19 R(18,19) 1.1923 estimate D2E/DX2 ! ! R20 R(18,20) 1.1934 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.133 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.1371 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.7298 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3028 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.3802 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.3169 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.3349 estimate D2E/DX2 ! ! A8 A(2,3,14) 119.9938 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.6709 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.0696 estimate D2E/DX2 ! ! A11 A(3,4,13) 119.1743 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.7545 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.8928 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.9625 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.1447 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.2657 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.4655 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.2687 estimate D2E/DX2 ! ! A19 A(5,8,9) 112.1447 estimate D2E/DX2 ! ! A20 A(5,8,12) 108.1911 estimate D2E/DX2 ! ! A21 A(5,8,18) 116.3644 estimate D2E/DX2 ! ! A22 A(9,8,12) 106.1151 estimate D2E/DX2 ! ! A23 A(9,8,18) 103.4465 estimate D2E/DX2 ! ! A24 A(12,8,18) 110.0895 estimate D2E/DX2 ! ! A25 A(8,9,10) 111.4967 estimate D2E/DX2 ! ! A26 A(8,9,11) 109.437 estimate D2E/DX2 ! ! A27 A(8,9,17) 111.9266 estimate D2E/DX2 ! ! A28 A(10,9,11) 108.0627 estimate D2E/DX2 ! ! A29 A(10,9,17) 108.0971 estimate D2E/DX2 ! ! A30 A(11,9,17) 107.6711 estimate D2E/DX2 ! ! A31 A(8,18,19) 121.1802 estimate D2E/DX2 ! ! A32 A(8,18,20) 119.8865 estimate D2E/DX2 ! ! A33 A(19,18,20) 118.7586 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1912 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -179.9245 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.9166 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -0.0323 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1639 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.7751 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 179.9435 estimate D2E/DX2 ! ! D8 D(16,1,6,7) -0.1175 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0612 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.8089 estimate D2E/DX2 ! ! D11 D(15,2,3,4) -179.8231 estimate D2E/DX2 ! ! D12 D(15,2,3,14) -0.0754 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.3486 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 179.2088 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.9029 estimate D2E/DX2 ! ! D16 D(14,3,4,13) -0.5397 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.3702 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.6855 estimate D2E/DX2 ! ! D19 D(13,4,5,6) -179.1846 estimate D2E/DX2 ! ! D20 D(13,4,5,8) 0.7597 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.1151 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 179.9458 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 179.9396 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0004 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 61.075 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 177.7655 estimate D2E/DX2 ! ! D27 D(4,5,8,18) -57.735 estimate D2E/DX2 ! ! D28 D(6,5,8,9) -118.9819 estimate D2E/DX2 ! ! D29 D(6,5,8,12) -2.2914 estimate D2E/DX2 ! ! D30 D(6,5,8,18) 122.2081 estimate D2E/DX2 ! ! D31 D(5,8,9,10) 175.9216 estimate D2E/DX2 ! ! D32 D(5,8,9,11) 56.426 estimate D2E/DX2 ! ! D33 D(5,8,9,17) -62.852 estimate D2E/DX2 ! ! D34 D(12,8,9,10) 57.99 estimate D2E/DX2 ! ! D35 D(12,8,9,11) -61.5056 estimate D2E/DX2 ! ! D36 D(12,8,9,17) 179.2165 estimate D2E/DX2 ! ! D37 D(18,8,9,10) -57.9029 estimate D2E/DX2 ! ! D38 D(18,8,9,11) -177.3986 estimate D2E/DX2 ! ! D39 D(18,8,9,17) 63.3235 estimate D2E/DX2 ! ! D40 D(5,8,18,19) -90.0 estimate D2E/DX2 ! ! D41 D(5,8,18,20) 85.1363 estimate D2E/DX2 ! ! D42 D(9,8,18,19) 146.56 estimate D2E/DX2 ! ! D43 D(9,8,18,20) -38.3037 estimate D2E/DX2 ! ! D44 D(12,8,18,19) 33.523 estimate D2E/DX2 ! ! D45 D(12,8,18,20) -151.3406 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 1.389612 3 6 0 1.214009 0.000000 2.070960 4 6 0 2.413061 0.001282 1.368540 5 6 0 2.430344 -0.004695 -0.030185 6 6 0 1.203978 -0.004018 -0.698853 7 1 0 1.191329 -0.007684 -1.783856 8 6 0 3.726182 -0.010487 -0.816645 9 6 0 4.591823 -1.279560 -0.517986 10 1 0 5.488100 -1.308914 -1.142345 11 1 0 4.004909 -2.176961 -0.725647 12 1 0 3.479126 -0.055088 -1.881963 13 1 0 3.347445 0.014330 1.918094 14 1 0 1.227084 0.003131 3.154859 15 1 0 -0.934686 0.001888 1.937556 16 1 0 -0.937409 0.001364 -0.544208 17 1 0 4.904893 -1.322796 0.526937 18 5 0 4.709551 1.172878 -0.542728 19 1 0 4.651469 2.182564 -1.174229 20 1 0 5.478629 1.108395 0.367478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389612 0.000000 3 C 2.400561 1.392140 0.000000 4 C 2.774125 2.413154 1.389648 0.000000 5 C 2.430536 2.814679 2.427818 1.398845 0.000000 6 C 1.392111 2.410656 2.769834 2.395000 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 4.794833 5.134300 4.444045 3.153813 2.556408 10 H 5.756514 6.184117 5.505129 4.180553 3.505390 11 H 4.615736 5.025214 4.511019 3.415310 2.771581 12 H 3.955899 4.776039 4.556247 3.421321 2.128747 13 H 3.858067 3.388936 2.138953 1.084091 2.153422 14 H 3.385096 2.149847 1.083982 2.144173 3.404761 15 H 2.151224 1.083460 2.152834 3.395761 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 5.223931 4.519494 3.209276 2.616135 19 H 5.270538 5.742215 5.206819 4.029161 3.320593 20 H 5.601692 5.682312 4.724126 3.409623 3.269425 6 7 8 9 10 6 C 0.000000 7 H 1.085083 0.000000 8 C 2.524962 2.713114 0.000000 9 C 3.624529 3.844926 1.564953 0.000000 10 H 4.500349 4.535083 2.212769 1.092703 0.000000 11 H 3.545083 3.706993 2.186224 1.092208 1.768332 12 H 2.564889 2.290390 1.094498 2.144262 2.480946 13 H 3.382780 4.284129 2.760953 3.026072 3.962281 14 H 3.853787 4.938856 4.692390 5.143593 6.192228 15 H 3.394785 4.285899 5.413822 6.181755 7.242664 16 H 2.146970 2.463399 4.671557 5.675725 6.584965 17 H 4.115642 4.567257 2.217369 1.091671 1.768284 18 B 3.701149 3.913057 1.562817 2.455387 2.669264 19 H 4.110027 4.140218 2.406968 3.524275 3.590458 20 H 4.543915 4.924917 2.392721 2.696813 2.850095 11 12 13 14 15 11 H 0.000000 12 H 2.473026 0.000000 13 H 3.496195 3.802972 0.000000 14 H 5.246659 5.517667 2.454719 0.000000 15 H 6.019936 5.837268 4.282194 2.480943 0.000000 16 H 5.404121 4.615036 4.941971 4.285805 2.481765 17 H 1.763104 3.072897 2.479691 4.710662 6.151855 18 B 3.428031 2.194401 3.041910 5.212297 6.275384 19 H 4.429980 2.623426 3.995520 5.934420 6.756011 20 H 3.763022 3.226715 2.853653 5.202570 6.694782 16 17 18 19 20 16 H 0.000000 17 H 6.085494 0.000000 18 B 5.767201 2.722266 0.000000 19 H 6.032423 3.904579 1.192322 0.000000 20 H 6.574362 2.503056 1.193363 2.053021 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 2.084980 -1.059013 -0.023991 2 6 0 2.590996 0.235191 -0.024982 3 6 0 1.709099 1.311609 0.015487 4 6 0 0.337276 1.093804 0.057720 5 6 0 -0.188336 -0.202529 0.053327 6 6 0 0.709703 -1.271641 0.013108 7 1 0 0.326265 -2.286712 0.009792 8 6 0 -1.681074 -0.463295 0.091815 9 6 0 -2.418265 0.144663 -1.147545 10 1 0 -3.480809 -0.110281 -1.146201 11 1 0 -1.976010 -0.251924 -2.064087 12 1 0 -1.840453 -1.544871 0.039665 13 1 0 -0.331923 1.945553 0.101890 14 1 0 2.091722 2.325812 0.018284 15 1 0 3.660596 0.405307 -0.055019 16 1 0 2.759398 -1.907051 -0.053864 17 1 0 -2.330540 1.232292 -1.180940 18 5 0 -2.459166 0.135969 1.307485 19 1 0 -2.603073 -0.485047 2.315088 20 1 0 -2.845624 1.264344 1.268335 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4837001 1.0966901 0.9942642 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 397.2007029052 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 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) = -336.397172202 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -- -10.19090 -10.17685 -10.17667 -10.17524 -10.17470 Alpha occ. eigenvalues -- -10.17454 -10.16635 -10.16535 -6.75083 -0.86581 Alpha occ. eigenvalues -- -0.79270 -0.75180 -0.72996 -0.64051 -0.61199 Alpha occ. eigenvalues -- -0.58551 -0.52301 -0.49886 -0.47067 -0.45290 Alpha occ. eigenvalues -- -0.43542 -0.42466 -0.41577 -0.40051 -0.37936 Alpha occ. eigenvalues -- -0.36910 -0.35311 -0.34552 -0.32368 -0.31733 Alpha occ. eigenvalues -- -0.26011 -0.24737 Alpha virt. eigenvalues -- -0.06526 -0.01842 -0.01185 -0.00043 0.01414 Alpha virt. eigenvalues -- 0.01572 0.02828 0.03565 0.03853 0.04613 Alpha virt. eigenvalues -- 0.05524 0.06118 0.06160 0.06695 0.07015 Alpha virt. eigenvalues -- 0.09206 0.09664 0.09918 0.10267 0.10511 Alpha virt. eigenvalues -- 0.11107 0.12249 0.12698 0.13589 0.14500 Alpha virt. eigenvalues -- 0.15010 0.15529 0.15599 0.15791 0.16698 Alpha virt. eigenvalues -- 0.17116 0.17700 0.19365 0.19611 0.19915 Alpha virt. eigenvalues -- 0.20348 0.20674 0.20942 0.21918 0.22155 Alpha virt. eigenvalues -- 0.22367 0.22869 0.23442 0.23815 0.24334 Alpha virt. eigenvalues -- 0.24668 0.25141 0.25530 0.26476 0.26948 Alpha virt. eigenvalues -- 0.28393 0.29314 0.29468 0.31193 0.32346 Alpha virt. eigenvalues -- 0.33580 0.34805 0.35797 0.39299 0.41615 Alpha virt. eigenvalues -- 0.42603 0.44225 0.46092 0.47076 0.47943 Alpha virt. eigenvalues -- 0.48984 0.49505 0.50604 0.51272 0.51354 Alpha virt. eigenvalues -- 0.52114 0.52733 0.54095 0.54138 0.54707 Alpha virt. eigenvalues -- 0.55070 0.56308 0.57689 0.59372 0.59790 Alpha virt. eigenvalues -- 0.60857 0.62145 0.62468 0.63001 0.63929 Alpha virt. eigenvalues -- 0.64559 0.64964 0.65992 0.67023 0.67698 Alpha virt. eigenvalues -- 0.68055 0.68687 0.70086 0.71439 0.71699 Alpha virt. eigenvalues -- 0.73308 0.75591 0.76161 0.77536 0.77890 Alpha virt. eigenvalues -- 0.78763 0.80102 0.80628 0.80724 0.81181 Alpha virt. eigenvalues -- 0.83180 0.83747 0.84734 0.85508 0.86999 Alpha virt. eigenvalues -- 0.89096 0.89749 0.92663 0.94491 0.95756 Alpha virt. eigenvalues -- 1.02077 1.02959 1.03739 1.05405 1.08798 Alpha virt. eigenvalues -- 1.10644 1.11874 1.14996 1.16054 1.18055 Alpha virt. eigenvalues -- 1.19576 1.22669 1.24249 1.24952 1.26392 Alpha virt. eigenvalues -- 1.29709 1.30905 1.32280 1.32751 1.33637 Alpha virt. eigenvalues -- 1.35230 1.36775 1.38680 1.41090 1.43487 Alpha virt. eigenvalues -- 1.45485 1.47525 1.49461 1.50414 1.52851 Alpha virt. eigenvalues -- 1.56474 1.56705 1.60789 1.61889 1.63179 Alpha virt. eigenvalues -- 1.64621 1.68449 1.72749 1.76801 1.78011 Alpha virt. eigenvalues -- 1.79265 1.81088 1.83368 1.85891 1.88330 Alpha virt. eigenvalues -- 1.91234 1.92814 1.94624 1.97820 1.98830 Alpha virt. eigenvalues -- 1.99906 2.00724 2.04949 2.11058 2.14906 Alpha virt. eigenvalues -- 2.17661 2.19725 2.20102 2.22753 2.26069 Alpha virt. eigenvalues -- 2.27112 2.32948 2.34038 2.34328 2.36091 Alpha virt. eigenvalues -- 2.38311 2.39626 2.43697 2.48224 2.51571 Alpha virt. eigenvalues -- 2.56856 2.59420 2.66486 2.66642 2.66852 Alpha virt. eigenvalues -- 2.71343 2.71879 2.73360 2.74218 2.75441 Alpha virt. eigenvalues -- 2.76963 2.77411 2.83356 2.84301 2.85107 Alpha virt. eigenvalues -- 2.85481 2.87960 2.90467 2.92230 2.95417 Alpha virt. eigenvalues -- 2.98376 3.02676 3.06110 3.08063 3.11019 Alpha virt. eigenvalues -- 3.13288 3.13489 3.16884 3.17225 3.21076 Alpha virt. eigenvalues -- 3.24915 3.26420 3.29004 3.29837 3.30924 Alpha virt. eigenvalues -- 3.31595 3.32266 3.36489 3.37691 3.38469 Alpha virt. eigenvalues -- 3.43151 3.44026 3.45878 3.49059 3.51665 Alpha virt. eigenvalues -- 3.52845 3.53522 3.56003 3.56358 3.58803 Alpha virt. eigenvalues -- 3.59271 3.60977 3.62739 3.64959 3.66243 Alpha virt. eigenvalues -- 3.67861 3.71511 3.72154 3.74996 3.76304 Alpha virt. eigenvalues -- 3.77893 3.81479 3.83774 3.86926 3.88632 Alpha virt. eigenvalues -- 3.93333 3.94269 3.94874 3.97415 4.03618 Alpha virt. eigenvalues -- 4.08907 4.09829 4.13022 4.24450 4.25874 Alpha virt. eigenvalues -- 4.28356 4.42205 4.54038 4.58252 4.66185 Alpha virt. eigenvalues -- 4.83073 4.88327 5.29822 14.73141 23.65912 Alpha virt. eigenvalues -- 23.90303 24.00416 24.02937 24.05502 24.10385 Alpha virt. eigenvalues -- 24.11269 24.16163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.440045 0.273749 0.307620 -0.251210 0.411530 -0.155219 2 C 0.273749 5.143405 0.296285 0.131572 -0.477356 0.322687 3 C 0.307620 0.296285 5.566920 0.141208 0.340616 -0.585410 4 C -0.251210 0.131572 0.141208 6.115412 0.222027 -0.444313 5 C 0.411530 -0.477356 0.340616 0.222027 6.562973 -0.722223 6 C -0.155219 0.322687 -0.585410 -0.444313 -0.722223 7.087715 7 H -0.044293 0.025809 -0.003159 -0.008127 -0.095206 0.467418 8 C -0.164475 0.040913 -0.302236 -0.041006 -0.887984 0.478590 9 C 0.006571 0.002013 0.074166 0.057843 0.060850 -0.056096 10 H 0.001332 -0.000176 0.000402 -0.008849 0.071590 0.003022 11 H -0.005533 0.000801 -0.004487 -0.000030 -0.026425 0.011130 12 H 0.010987 -0.002813 0.003773 -0.004821 -0.054148 -0.013376 13 H -0.010374 0.023584 -0.061382 0.392632 -0.057638 0.037755 14 H 0.023982 -0.078923 0.423360 -0.074982 0.042065 -0.001648 15 H -0.075814 0.433712 -0.080940 0.036361 -0.004708 0.026293 16 H 0.410857 -0.065800 0.025449 -0.014228 0.009421 -0.035843 17 H -0.001550 0.000512 0.017157 0.018932 -0.069286 -0.009541 18 B -0.018094 0.007367 0.009108 0.007687 -0.184691 0.089488 19 H -0.001038 0.001029 -0.002132 -0.015879 -0.029867 0.034487 20 H -0.000571 -0.000898 0.022640 0.067208 -0.021678 -0.049079 7 8 9 10 11 12 1 C -0.044293 -0.164475 0.006571 0.001332 -0.005533 0.010987 2 C 0.025809 0.040913 0.002013 -0.000176 0.000801 -0.002813 3 C -0.003159 -0.302236 0.074166 0.000402 -0.004487 0.003773 4 C -0.008127 -0.041006 0.057843 -0.008849 -0.000030 -0.004821 5 C -0.095206 -0.887984 0.060850 0.071590 -0.026425 -0.054148 6 C 0.467418 0.478590 -0.056096 0.003022 0.011130 -0.013376 7 H 0.591435 -0.015329 -0.000386 -0.000088 0.000272 0.007824 8 C -0.015329 6.449322 -0.056874 -0.098925 -0.021768 0.390036 9 C -0.000386 -0.056874 5.379604 0.404741 0.412005 -0.033294 10 H -0.000088 -0.098925 0.404741 0.575747 -0.028106 -0.005232 11 H 0.000272 -0.021768 0.412005 -0.028106 0.567520 -0.006488 12 H 0.007824 0.390036 -0.033294 -0.005232 -0.006488 0.640804 13 H -0.000443 0.017039 -0.008161 -0.000215 0.000310 -0.000123 14 H 0.000107 0.000286 0.000077 -0.000001 0.000004 0.000028 15 H -0.000437 0.001623 -0.000108 0.000000 -0.000001 -0.000004 16 H -0.006424 0.005282 -0.000007 -0.000001 0.000006 -0.000123 17 H 0.000068 -0.014014 0.427396 -0.029629 -0.032009 0.008156 18 B 0.001108 0.382753 -0.110898 -0.006658 0.014030 -0.019777 19 H 0.000021 -0.060526 0.018673 0.000684 -0.000390 -0.004080 20 H 0.000014 -0.114584 0.017501 -0.000569 0.000410 0.004828 13 14 15 16 17 18 1 C -0.010374 0.023982 -0.075814 0.410857 -0.001550 -0.018094 2 C 0.023584 -0.078923 0.433712 -0.065800 0.000512 0.007367 3 C -0.061382 0.423360 -0.080940 0.025449 0.017157 0.009108 4 C 0.392632 -0.074982 0.036361 -0.014228 0.018932 0.007687 5 C -0.057638 0.042065 -0.004708 0.009421 -0.069286 -0.184691 6 C 0.037755 -0.001648 0.026293 -0.035843 -0.009541 0.089488 7 H -0.000443 0.000107 -0.000437 -0.006424 0.000068 0.001108 8 C 0.017039 0.000286 0.001623 0.005282 -0.014014 0.382753 9 C -0.008161 0.000077 -0.000108 -0.000007 0.427396 -0.110898 10 H -0.000215 -0.000001 0.000000 -0.000001 -0.029629 -0.006658 11 H 0.000310 0.000004 -0.000001 0.000006 -0.032009 0.014030 12 H -0.000123 0.000028 -0.000004 -0.000123 0.008156 -0.019777 13 H 0.580667 -0.006249 -0.000453 0.000106 0.000905 0.000489 14 H -0.006249 0.593893 -0.005525 -0.000442 0.000033 0.000206 15 H -0.000453 -0.005525 0.593640 -0.005664 0.000000 -0.000197 16 H 0.000106 -0.000442 -0.005664 0.593735 -0.000001 -0.000039 17 H 0.000905 0.000033 0.000000 -0.000001 0.557429 -0.004298 18 B 0.000489 0.000206 -0.000197 -0.000039 -0.004298 3.836311 19 H 0.000059 -0.000001 -0.000000 -0.000001 0.000013 0.444521 20 H -0.000371 0.000008 0.000000 -0.000001 0.001550 0.460017 19 20 1 C -0.001038 -0.000571 2 C 0.001029 -0.000898 3 C -0.002132 0.022640 4 C -0.015879 0.067208 5 C -0.029867 -0.021678 6 C 0.034487 -0.049079 7 H 0.000021 0.000014 8 C -0.060526 -0.114584 9 C 0.018673 0.017501 10 H 0.000684 -0.000569 11 H -0.000390 0.000410 12 H -0.004080 0.004828 13 H 0.000059 -0.000371 14 H -0.000001 0.000008 15 H -0.000000 0.000000 16 H -0.000001 -0.000001 17 H 0.000013 0.001550 18 B 0.444521 0.460017 19 H 0.653390 -0.019109 20 H -0.019109 0.659635 Mulliken charges: 1 1 C -0.158501 2 C -0.077470 3 C -0.188958 4 C -0.327438 5 C 0.910138 6 C -0.485840 7 H 0.079816 8 C 0.011878 9 C -0.595618 10 H 0.120933 11 H 0.118750 12 H 0.077842 13 H 0.091863 14 H 0.083723 15 H 0.082223 16 H 0.083719 17 H 0.128178 18 B 0.091566 19 H -0.019854 20 H -0.026951 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074783 2 C 0.004752 3 C -0.105235 4 C -0.235575 5 C 0.910138 6 C -0.406024 8 C 0.089720 9 C -0.227756 18 B 0.044762 Electronic spatial extent (au): = 1288.1509 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0341 Y= -0.2447 Z= -0.5358 Tot= 0.5900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5560 YY= -52.7610 ZZ= -61.6223 XY= 1.1650 XZ= 1.5903 YZ= 0.2160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0904 YY= 2.8854 ZZ= -5.9759 XY= 1.1650 XZ= 1.5903 YZ= 0.2160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.5523 YYY= -1.4584 ZZZ= -10.7036 XYY= 9.2983 XXY= -4.9418 XXZ= -7.8970 XZZ= 4.1839 YZZ= -0.2815 YYZ= -3.2907 XYZ= 0.5772 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.2857 YYYY= -336.1309 ZZZZ= -260.2757 XXXY= 20.0568 XXXZ= 28.6178 YYYX= 5.5184 YYYZ= -1.4461 ZZZX= 28.8839 ZZZY= 1.6530 XXYY= -270.6475 XXZZ= -293.1226 YYZZ= -110.0400 XXYZ= -2.6426 YYXZ= 8.4500 ZZXY= 1.2044 N-N= 3.972007029052D+02 E-N=-1.573258812037D+03 KE= 3.348333970057D+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 0.000927842 -0.000368460 -0.000617696 2 6 0.000571536 0.000027062 0.000825261 3 6 -0.001070159 -0.000037238 0.000020937 4 6 0.001690201 0.000945274 0.000898570 5 6 0.000909518 0.004355008 -0.000455727 6 6 -0.001437829 0.000720276 -0.001005855 7 1 0.000060816 0.000179128 0.000381879 8 6 0.018342734 -0.017314125 0.000466950 9 6 -0.011190045 -0.005484362 -0.000874955 10 1 0.000455735 0.000593848 -0.000099685 11 1 0.001622067 -0.002862186 -0.000975246 12 1 -0.002852692 0.003536271 0.000340577 13 1 0.000118758 -0.000549974 -0.000004410 14 1 0.000089543 0.000062400 -0.000100643 15 1 0.000048995 -0.000021552 0.000007932 16 1 0.000122740 -0.000162568 -0.000055241 17 1 -0.000006002 0.001393946 -0.000704272 18 5 -0.013171177 0.015573524 0.005558314 19 1 0.003719861 -0.000389609 -0.002732854 20 1 0.001047559 -0.000196664 -0.000873836 ------------------------------------------------------------------- Cartesian Forces: Max 0.018342734 RMS 0.004709178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016522568 RMS 0.002815514 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00464 0.00482 0.00557 0.01477 Eigenvalues --- 0.02128 0.02159 0.02167 0.02190 0.02204 Eigenvalues --- 0.02209 0.02211 0.02216 0.04368 0.05287 Eigenvalues --- 0.05300 0.05576 0.06175 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16268 0.19251 Eigenvalues --- 0.22000 0.22000 0.23470 0.25000 0.25156 Eigenvalues --- 0.25234 0.26418 0.26590 0.30771 0.34298 Eigenvalues --- 0.34502 0.34559 0.34620 0.35387 0.35505 Eigenvalues --- 0.35517 0.35524 0.35580 0.42368 0.42417 Eigenvalues --- 0.46221 0.46609 0.47102 0.47290 RFO step: Lambda=-7.15524605D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04191304 RMS(Int)= 0.00878853 Iteration 2 RMS(Cart)= 0.00785584 RMS(Int)= 0.00244817 Iteration 3 RMS(Cart)= 0.00015325 RMS(Int)= 0.00244487 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00244487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62599 0.00087 0.00000 0.00171 0.00171 2.62769 R2 2.63071 -0.00084 0.00000 -0.00180 -0.00180 2.62891 R3 2.04833 -0.00008 0.00000 -0.00022 -0.00022 2.04811 R4 2.63076 -0.00050 0.00000 -0.00109 -0.00109 2.62967 R5 2.04744 -0.00004 0.00000 -0.00011 -0.00011 2.04734 R6 2.62605 0.00028 0.00000 0.00062 0.00063 2.62668 R7 2.04843 -0.00010 0.00000 -0.00028 -0.00028 2.04815 R8 2.64343 0.00076 0.00000 0.00173 0.00173 2.64517 R9 2.04864 0.00009 0.00000 0.00026 0.00026 2.04889 R10 2.63960 0.00047 0.00000 0.00105 0.00105 2.64064 R11 2.86451 -0.00177 0.00000 -0.00563 -0.00563 2.85888 R12 2.05051 -0.00038 0.00000 -0.00106 -0.00106 2.04945 R13 2.95733 -0.00039 0.00000 -0.00145 -0.00145 2.95588 R14 2.06830 0.00017 0.00000 0.00048 0.00048 2.06878 R15 2.95330 0.00640 0.00000 0.02345 0.02345 2.97675 R16 2.06491 0.00041 0.00000 0.00118 0.00118 2.06609 R17 2.06397 0.00167 0.00000 0.00472 0.00472 2.06870 R18 2.06296 -0.00073 0.00000 -0.00207 -0.00207 2.06089 R19 2.25316 0.00094 0.00000 0.00361 0.00361 2.25677 R20 2.25513 0.00002 0.00000 0.00008 0.00008 2.25521 A1 2.09672 0.00034 0.00000 0.00128 0.00127 2.09799 A2 2.09679 -0.00006 0.00000 0.00004 0.00004 2.09683 A3 2.08968 -0.00028 0.00000 -0.00132 -0.00131 2.08837 A4 2.08223 0.00034 0.00000 0.00124 0.00123 2.08346 A5 2.10103 -0.00014 0.00000 -0.00043 -0.00043 2.10060 A6 2.09993 -0.00020 0.00000 -0.00080 -0.00080 2.09912 A7 2.10024 -0.00014 0.00000 -0.00058 -0.00058 2.09966 A8 2.09429 0.00016 0.00000 0.00085 0.00085 2.09513 A9 2.08865 -0.00002 0.00000 -0.00025 -0.00026 2.08839 A10 2.11306 -0.00057 0.00000 -0.00212 -0.00213 2.11093 A11 2.07998 0.00035 0.00000 0.00149 0.00147 2.08146 A12 2.09011 0.00022 0.00000 0.00070 0.00068 2.09079 A13 2.05762 0.00083 0.00000 0.00356 0.00355 2.06117 A14 2.12865 -0.00216 0.00000 -0.00858 -0.00858 2.12007 A15 2.09692 0.00134 0.00000 0.00502 0.00502 2.10194 A16 2.11649 -0.00079 0.00000 -0.00338 -0.00340 2.11309 A17 2.08507 0.00045 0.00000 0.00204 0.00204 2.08710 A18 2.08163 0.00034 0.00000 0.00134 0.00134 2.08297 A19 1.95729 -0.00348 0.00000 0.00019 0.00198 1.95928 A20 1.88829 0.00332 0.00000 -0.01982 -0.02179 1.86650 A21 2.03094 -0.01153 0.00000 -0.06634 -0.06826 1.96269 A22 1.85206 -0.00212 0.00000 0.01526 0.01531 1.86736 A23 1.80548 0.01652 0.00000 0.10363 0.10401 1.90949 A24 1.92142 -0.00191 0.00000 -0.02304 -0.02689 1.89454 A25 1.94598 -0.00132 0.00000 -0.01265 -0.01276 1.93322 A26 1.91004 0.00450 0.00000 0.03263 0.03266 1.94269 A27 1.95349 -0.00202 0.00000 -0.01316 -0.01332 1.94017 A28 1.88605 -0.00150 0.00000 -0.00718 -0.00711 1.87894 A29 1.88665 0.00058 0.00000 -0.00674 -0.00703 1.87962 A30 1.87922 -0.00025 0.00000 0.00747 0.00745 1.88666 A31 2.11499 0.00169 0.00000 0.01701 0.00368 2.11868 A32 2.09241 -0.00026 0.00000 0.00536 -0.00799 2.08443 A33 2.07273 -0.00116 0.00000 -0.00005 -0.01371 2.05902 D1 0.00334 -0.00006 0.00000 -0.00211 -0.00212 0.00122 D2 -3.14027 -0.00004 0.00000 -0.00141 -0.00141 3.14150 D3 -3.14014 -0.00003 0.00000 -0.00073 -0.00074 -3.14088 D4 -0.00056 -0.00000 0.00000 -0.00003 -0.00003 -0.00059 D5 -0.00286 0.00025 0.00000 0.00880 0.00879 0.00593 D6 3.13767 0.00009 0.00000 0.00308 0.00308 3.14075 D7 3.14061 0.00021 0.00000 0.00742 0.00741 -3.13517 D8 -0.00205 0.00005 0.00000 0.00171 0.00171 -0.00035 D9 0.00107 -0.00007 0.00000 -0.00243 -0.00243 -0.00136 D10 3.13826 0.00004 0.00000 0.00106 0.00107 3.13932 D11 -3.13851 -0.00009 0.00000 -0.00313 -0.00314 3.14154 D12 -0.00132 0.00001 0.00000 0.00035 0.00036 -0.00096 D13 -0.00608 0.00002 0.00000 0.00046 0.00046 -0.00562 D14 3.12778 0.00034 0.00000 0.01167 0.01168 3.13946 D15 3.13990 -0.00008 0.00000 -0.00302 -0.00302 3.13688 D16 -0.00942 0.00024 0.00000 0.00819 0.00820 -0.00122 D17 0.00646 0.00016 0.00000 0.00594 0.00595 0.01241 D18 -3.13610 0.00008 0.00000 0.00247 0.00248 -3.13362 D19 -3.12736 -0.00016 0.00000 -0.00534 -0.00533 -3.13269 D20 0.01326 -0.00024 0.00000 -0.00881 -0.00880 0.00446 D21 -0.00201 -0.00029 0.00000 -0.01056 -0.01056 -0.01257 D22 3.14065 -0.00013 0.00000 -0.00486 -0.00487 3.13578 D23 3.14054 -0.00022 0.00000 -0.00714 -0.00712 3.13341 D24 0.00001 -0.00005 0.00000 -0.00144 -0.00143 -0.00142 D25 1.06596 0.00437 0.00000 0.01919 0.01885 1.08481 D26 3.10259 0.00184 0.00000 0.02564 0.02513 3.12772 D27 -1.00767 -0.00649 0.00000 -0.07066 -0.06981 -1.07748 D28 -2.07663 0.00429 0.00000 0.01564 0.01530 -2.06132 D29 -0.03999 0.00176 0.00000 0.02209 0.02158 -0.01841 D30 2.13293 -0.00656 0.00000 -0.07421 -0.07336 2.05957 D31 3.07041 0.00281 0.00000 0.03339 0.03258 3.10299 D32 0.98482 0.00257 0.00000 0.02901 0.02832 1.01314 D33 -1.09697 0.00119 0.00000 0.00646 0.00582 -1.09116 D34 1.01212 0.00198 0.00000 0.04788 0.04848 1.06059 D35 -1.07348 0.00174 0.00000 0.04349 0.04422 -1.02926 D36 3.12792 0.00037 0.00000 0.02095 0.02171 -3.13355 D37 -1.01060 -0.00225 0.00000 0.02212 0.02204 -0.98856 D38 -3.09619 -0.00249 0.00000 0.01774 0.01778 -3.07841 D39 1.10520 -0.00387 0.00000 -0.00481 -0.00472 1.10048 D40 -1.57080 -0.00054 0.00000 -0.19246 -0.19322 -1.76402 D41 1.48591 0.00317 0.00000 0.11764 0.11518 1.60109 D42 2.55795 -0.00145 0.00000 -0.22989 -0.22846 2.32949 D43 -0.66853 0.00226 0.00000 0.08021 0.07994 -0.58859 D44 0.58509 -0.00648 0.00000 -0.28948 -0.28759 0.29750 D45 -2.64139 -0.00277 0.00000 0.02062 0.02081 -2.62058 Item Value Threshold Converged? Maximum Force 0.016523 0.000450 NO RMS Force 0.002816 0.000300 NO Maximum Displacement 0.191288 0.001800 NO RMS Displacement 0.044050 0.001200 NO Predicted change in Energy=-4.337038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013389 0.012705 -0.001713 2 6 0 0.009099 0.004012 1.388770 3 6 0 1.219629 -0.007604 2.075011 4 6 0 2.421552 -0.012118 1.376869 5 6 0 2.441034 -0.011874 -0.022757 6 6 0 1.217780 0.008335 -0.697945 7 1 0 1.209315 0.014405 -1.782417 8 6 0 3.742130 -0.027041 -0.794538 9 6 0 4.581420 -1.317198 -0.515673 10 1 0 5.496348 -1.321342 -1.114214 11 1 0 4.016735 -2.220966 -0.766110 12 1 0 3.482171 -0.038121 -1.857920 13 1 0 3.354855 -0.019173 1.928634 14 1 0 1.228951 -0.012327 3.158797 15 1 0 -0.927436 0.007478 1.933429 16 1 0 -0.922194 0.022457 -0.548742 17 1 0 4.871585 -1.378955 0.533778 18 5 0 4.626427 1.244691 -0.508084 19 1 0 4.668506 2.158780 -1.275454 20 1 0 5.438540 1.209483 0.365670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390516 0.000000 3 C 2.401710 1.391562 0.000000 4 C 2.774951 2.412536 1.389979 0.000000 5 C 2.427861 2.811933 2.427443 1.399762 0.000000 6 C 1.391157 2.411495 2.773002 2.398820 1.397368 7 H 2.145029 3.390730 3.857504 3.383978 2.148075 8 C 3.812304 4.324733 3.820693 2.541487 1.512854 9 C 4.785364 5.126267 4.441656 3.154358 2.555012 10 H 5.751537 6.175062 5.494305 4.168205 3.498704 11 H 4.647620 5.065094 4.560125 3.466407 2.813449 12 H 3.934532 4.754471 4.537397 3.404328 2.110089 13 H 3.859100 3.389111 2.140268 1.084227 2.154774 14 H 3.386302 2.149721 1.083836 2.144193 3.404619 15 H 2.151732 1.083404 2.151781 3.394976 3.895334 16 H 1.083814 2.149791 3.387092 3.858732 3.404283 17 H 5.081884 5.127122 4.194375 2.929455 2.843628 18 B 4.801492 5.143643 4.454985 3.161343 2.567185 19 H 5.281872 5.783700 5.273859 4.098343 3.353002 20 H 5.567721 5.654973 4.711937 3.408379 3.260005 6 7 8 9 10 6 C 0.000000 7 H 1.084522 0.000000 8 C 2.526445 2.718966 0.000000 9 C 3.619991 3.840430 1.564186 0.000000 10 H 4.499718 4.539754 2.203335 1.093326 0.000000 11 H 3.578907 3.729795 2.211226 1.094707 1.766282 12 H 2.544635 2.274717 1.094752 2.155461 2.501332 13 H 3.386261 4.286767 2.750584 3.027205 3.942152 14 H 3.856813 4.941325 4.684564 5.142320 6.179224 15 H 3.395008 4.286404 5.408128 6.172549 7.233180 16 H 2.145216 2.462793 4.671059 5.664410 6.582039 17 H 4.097805 4.551751 2.206301 1.090577 1.763385 18 B 3.630909 3.848920 1.575228 2.562296 2.776451 19 H 4.106756 4.101385 2.422245 3.559112 3.580862 20 H 4.515401 4.891711 2.398517 2.809900 2.932316 11 12 13 14 15 11 H 0.000000 12 H 2.498523 0.000000 13 H 3.542263 3.788742 0.000000 14 H 5.296670 5.499556 2.456178 0.000000 15 H 6.057912 5.815586 4.282376 2.480307 0.000000 16 H 5.428925 4.595220 4.942902 4.286547 2.482222 17 H 1.769028 3.073846 2.468826 4.693312 6.124530 18 B 3.528325 2.185632 3.025201 5.154508 6.191694 19 H 4.457175 2.563793 4.090885 6.017211 6.799971 20 H 3.882066 3.213760 2.879964 5.197596 6.665458 16 17 18 19 20 16 H 0.000000 17 H 6.058357 0.000000 18 B 5.681788 2.833566 0.000000 19 H 6.028924 3.978710 1.194231 0.000000 20 H 6.534839 2.655129 1.193404 2.046315 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 2.067274 -1.066235 -0.038593 2 6 0 2.580908 0.225866 -0.024829 3 6 0 1.706783 1.307337 0.027830 4 6 0 0.333196 1.097712 0.064669 5 6 0 -0.198210 -0.197075 0.042982 6 6 0 0.692097 -1.273186 -0.001472 7 1 0 0.302457 -2.285226 -0.013434 8 6 0 -1.691372 -0.438590 0.072329 9 6 0 -2.414313 0.168072 -1.175067 10 1 0 -3.484549 -0.053893 -1.148824 11 1 0 -2.012676 -0.243211 -2.106687 12 1 0 -1.840070 -1.522467 0.032549 13 1 0 -0.332358 1.952551 0.107535 14 1 0 2.095422 2.319010 0.041164 15 1 0 3.651446 0.389830 -0.053574 16 1 0 2.736778 -1.917587 -0.078789 17 1 0 -2.301345 1.252314 -1.206945 18 5 0 -2.364114 0.111616 1.386115 19 1 0 -2.652814 -0.615322 2.288557 20 1 0 -2.799895 1.222513 1.400787 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4025301 1.1047356 1.0081660 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 397.1748580421 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395867/Gau-41478.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999960 -0.008413 -0.002269 0.001776 Ang= -1.02 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) = -336.399534412 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215236 0.000164753 -0.000319006 2 6 0.000247158 -0.000000557 0.000364449 3 6 -0.000538210 -0.000029455 0.000143545 4 6 0.000173929 0.000276848 0.000456707 5 6 -0.001399906 0.002661341 0.001766210 6 6 -0.001141983 0.000317996 0.000611924 7 1 0.000124343 -0.000010060 0.000060767 8 6 0.008401219 -0.008877162 -0.002113160 9 6 -0.004315382 0.003521657 -0.000938515 10 1 0.000201590 0.000261676 0.000176020 11 1 -0.000362822 0.001372598 -0.000139067 12 1 -0.001040127 0.001108362 0.000136586 13 1 0.000048159 -0.000266767 -0.000156351 14 1 -0.000046355 0.000096252 0.000030402 15 1 -0.000025626 -0.000042761 -0.000036481 16 1 -0.000099187 -0.000080487 0.000064311 17 1 0.000270281 0.000043428 0.000416896 18 5 0.007567917 -0.005577057 -0.008330248 19 1 -0.004411351 0.002102301 0.003212073 20 1 -0.003868883 0.002957093 0.004592939 ------------------------------------------------------------------- Cartesian Forces: Max 0.008877162 RMS 0.002715309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006631932 RMS 0.001610242 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-03 DEPred=-4.34D-03 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 5.0454D-01 1.4450D+00 Trust test= 5.45D-01 RLast= 4.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00433 0.00555 0.01477 0.01650 Eigenvalues --- 0.02130 0.02161 0.02174 0.02201 0.02204 Eigenvalues --- 0.02210 0.02211 0.02217 0.04348 0.04724 Eigenvalues --- 0.05340 0.05412 0.05525 0.11556 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16274 0.18555 Eigenvalues --- 0.21999 0.22000 0.23487 0.24952 0.25159 Eigenvalues --- 0.25243 0.26326 0.27268 0.31126 0.34298 Eigenvalues --- 0.34501 0.34589 0.34639 0.35386 0.35505 Eigenvalues --- 0.35517 0.35524 0.35580 0.42373 0.42413 Eigenvalues --- 0.46219 0.46607 0.47092 0.47284 RFO step: Lambda=-6.33303877D-03 EMin= 2.29949760D-03 Quartic linear search produced a step of -0.25099. Iteration 1 RMS(Cart)= 0.10217488 RMS(Int)= 0.01443288 Iteration 2 RMS(Cart)= 0.01992545 RMS(Int)= 0.00310834 Iteration 3 RMS(Cart)= 0.00040209 RMS(Int)= 0.00308195 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00308195 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00308195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62769 0.00018 -0.00043 0.00274 0.00231 2.63000 R2 2.62891 -0.00008 0.00045 -0.00278 -0.00233 2.62657 R3 2.04811 0.00005 0.00005 -0.00020 -0.00015 2.04797 R4 2.62967 -0.00033 0.00027 -0.00216 -0.00189 2.62779 R5 2.04734 0.00000 0.00003 -0.00015 -0.00012 2.04722 R6 2.62668 0.00042 -0.00016 0.00161 0.00146 2.62814 R7 2.04815 0.00003 0.00007 -0.00034 -0.00027 2.04789 R8 2.64517 0.00063 -0.00044 0.00363 0.00320 2.64836 R9 2.04889 -0.00004 -0.00006 0.00029 0.00023 2.04912 R10 2.64064 0.00057 -0.00026 0.00251 0.00224 2.64288 R11 2.85888 0.00365 0.00141 0.00093 0.00235 2.86122 R12 2.04945 -0.00006 0.00027 -0.00168 -0.00141 2.04804 R13 2.95588 -0.00663 0.00036 -0.02127 -0.02091 2.93498 R14 2.06878 0.00010 -0.00012 0.00093 0.00081 2.06959 R15 2.97675 -0.00091 -0.00589 0.03132 0.02543 3.00218 R16 2.06609 0.00007 -0.00030 0.00187 0.00158 2.06766 R17 2.06870 -0.00091 -0.00118 0.00483 0.00365 2.07234 R18 2.06089 0.00047 0.00052 -0.00196 -0.00144 2.05945 R19 2.25677 -0.00061 -0.00091 0.00337 0.00246 2.25923 R20 2.25521 0.00064 -0.00002 0.00206 0.00204 2.25725 A1 2.09799 0.00012 -0.00032 0.00207 0.00174 2.09973 A2 2.09683 -0.00017 -0.00001 -0.00057 -0.00058 2.09625 A3 2.08837 0.00005 0.00033 -0.00150 -0.00117 2.08720 A4 2.08346 0.00004 -0.00031 0.00171 0.00140 2.08486 A5 2.10060 -0.00007 0.00011 -0.00081 -0.00070 2.09990 A6 2.09912 0.00003 0.00020 -0.00090 -0.00070 2.09842 A7 2.09966 -0.00005 0.00015 -0.00107 -0.00092 2.09874 A8 2.09513 -0.00003 -0.00021 0.00109 0.00088 2.09601 A9 2.08839 0.00007 0.00006 -0.00002 0.00004 2.08843 A10 2.11093 0.00026 0.00053 -0.00210 -0.00157 2.10936 A11 2.08146 0.00003 -0.00037 0.00236 0.00197 2.08343 A12 2.09079 -0.00029 -0.00017 -0.00031 -0.00050 2.09028 A13 2.06117 -0.00059 -0.00089 0.00343 0.00252 2.06370 A14 2.12007 -0.00097 0.00215 -0.01543 -0.01328 2.10679 A15 2.10194 0.00156 -0.00126 0.01196 0.01069 2.11263 A16 2.11309 0.00022 0.00085 -0.00417 -0.00333 2.10976 A17 2.08710 0.00002 -0.00051 0.00316 0.00265 2.08975 A18 2.08297 -0.00024 -0.00034 0.00097 0.00063 2.08361 A19 1.95928 0.00078 -0.00050 0.00015 0.00321 1.96249 A20 1.86650 0.00113 0.00547 -0.02552 -0.02291 1.84358 A21 1.96269 -0.00569 0.01713 -0.13024 -0.11430 1.84838 A22 1.86736 -0.00057 -0.00384 0.02982 0.02517 1.89253 A23 1.90949 0.00430 -0.02611 0.16131 0.13484 2.04434 A24 1.89454 0.00016 0.00675 -0.03498 -0.03453 1.86001 A25 1.93322 0.00009 0.00320 -0.01717 -0.01405 1.91917 A26 1.94269 -0.00155 -0.00820 0.03824 0.03008 1.97277 A27 1.94017 0.00030 0.00334 -0.01739 -0.01419 1.92598 A28 1.87894 0.00072 0.00178 -0.00739 -0.00553 1.87341 A29 1.87962 -0.00013 0.00176 -0.00891 -0.00739 1.87223 A30 1.88666 0.00063 -0.00187 0.01210 0.01021 1.89687 A31 2.11868 0.00010 -0.00092 0.03064 0.01316 2.13184 A32 2.08443 0.00168 0.00200 0.02141 0.00686 2.09128 A33 2.05902 -0.00023 0.00344 0.00489 -0.00840 2.05062 D1 0.00122 0.00001 0.00053 -0.00221 -0.00169 -0.00047 D2 3.14150 0.00002 0.00035 -0.00114 -0.00079 3.14071 D3 -3.14088 -0.00002 0.00019 -0.00144 -0.00126 3.14105 D4 -0.00059 -0.00001 0.00001 -0.00038 -0.00037 -0.00096 D5 0.00593 0.00002 -0.00221 0.01114 0.00894 0.01487 D6 3.14075 0.00002 -0.00077 0.00434 0.00359 -3.13885 D7 -3.13517 0.00005 -0.00186 0.01038 0.00852 -3.12665 D8 -0.00035 0.00005 -0.00043 0.00358 0.00316 0.00282 D9 -0.00136 -0.00002 0.00061 -0.00355 -0.00295 -0.00431 D10 3.13932 -0.00003 -0.00027 0.00043 0.00017 3.13949 D11 3.14154 -0.00003 0.00079 -0.00462 -0.00384 3.13770 D12 -0.00096 -0.00004 -0.00009 -0.00064 -0.00072 -0.00168 D13 -0.00562 0.00000 -0.00012 0.00053 0.00042 -0.00520 D14 3.13946 0.00009 -0.00293 0.01636 0.01346 -3.13026 D15 3.13688 0.00001 0.00076 -0.00344 -0.00268 3.13420 D16 -0.00122 0.00010 -0.00206 0.01240 0.01036 0.00913 D17 0.01241 0.00002 -0.00149 0.00811 0.00662 0.01903 D18 -3.13362 -0.00013 -0.00062 -0.00140 -0.00197 -3.13559 D19 -3.13269 -0.00007 0.00134 -0.00780 -0.00647 -3.13916 D20 0.00446 -0.00022 0.00221 -0.01731 -0.01505 -0.01059 D21 -0.01257 -0.00003 0.00265 -0.01392 -0.01127 -0.02384 D22 3.13578 -0.00003 0.00122 -0.00714 -0.00594 3.12984 D23 3.13341 0.00012 0.00179 -0.00444 -0.00259 3.13082 D24 -0.00142 0.00012 0.00036 0.00234 0.00274 0.00132 D25 1.08481 0.00044 -0.00473 0.01835 0.01365 1.09846 D26 3.12772 0.00087 -0.00631 0.03890 0.03174 -3.12372 D27 -1.07748 -0.00150 0.01752 -0.09569 -0.07736 -1.15484 D28 -2.06132 0.00028 -0.00384 0.00860 0.00480 -2.05652 D29 -0.01841 0.00071 -0.00542 0.02915 0.02289 0.00448 D30 2.05957 -0.00166 0.01841 -0.10544 -0.08621 1.97336 D31 3.10299 0.00168 -0.00818 0.04230 0.03330 3.13629 D32 1.01314 0.00173 -0.00711 0.03782 0.03000 1.04314 D33 -1.09116 0.00177 -0.00146 0.00830 0.00616 -1.08499 D34 1.06059 0.00023 -0.01217 0.05483 0.04380 1.10439 D35 -1.02926 0.00028 -0.01110 0.05036 0.04050 -0.98875 D36 -3.13355 0.00032 -0.00545 0.02083 0.01667 -3.11689 D37 -0.98856 -0.00191 -0.00553 -0.00530 -0.01140 -0.99996 D38 -3.07841 -0.00186 -0.00446 -0.00978 -0.01470 -3.09311 D39 1.10048 -0.00181 0.00118 -0.03930 -0.03853 1.06195 D40 -1.76402 0.00444 0.04850 0.11991 0.16469 -1.59933 D41 1.60109 -0.00365 -0.02891 -0.17856 -0.20979 1.39129 D42 2.32949 0.00429 0.05734 0.09206 0.14998 2.47947 D43 -0.58859 -0.00380 -0.02006 -0.20641 -0.22450 -0.81309 D44 0.29750 0.00252 0.07218 -0.01265 0.06059 0.35809 D45 -2.62058 -0.00558 -0.00522 -0.31111 -0.31389 -2.93447 Item Value Threshold Converged? Maximum Force 0.006632 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.590254 0.001800 NO RMS Displacement 0.114139 0.001200 NO Predicted change in Energy=-4.433542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063368 0.058179 -0.012216 2 6 0 0.065800 0.058007 1.379518 3 6 0 1.277081 0.015331 2.061167 4 6 0 2.475725 -0.031990 1.357463 5 6 0 2.486552 -0.043826 -0.043899 6 6 0 1.261400 0.016622 -0.715690 7 1 0 1.248792 0.019712 -1.799389 8 6 0 3.793174 -0.103190 -0.806591 9 6 0 4.581778 -1.412456 -0.530701 10 1 0 5.513423 -1.415291 -1.104475 11 1 0 4.024562 -2.315421 -0.807781 12 1 0 3.517501 -0.081723 -1.866289 13 1 0 3.411596 -0.075606 1.903407 14 1 0 1.291119 0.016739 3.144770 15 1 0 -0.867854 0.091224 1.927984 16 1 0 -0.874553 0.090713 -0.554185 17 1 0 4.850755 -1.477917 0.523368 18 5 0 4.536599 1.267812 -0.503954 19 1 0 4.406828 2.229447 -1.202321 20 1 0 5.126191 1.409262 0.525205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391736 0.000000 3 C 2.402884 1.390565 0.000000 4 C 2.775538 2.411706 1.390750 0.000000 5 C 2.425537 2.810076 2.428502 1.401453 0.000000 6 C 1.389922 2.412690 2.776902 2.403104 1.398554 7 H 2.144923 3.392106 3.860662 3.387292 2.148914 8 C 3.816874 4.324162 3.816910 2.534535 1.514095 9 C 4.779919 5.119108 4.435919 3.147429 2.549529 10 H 5.750412 6.165827 5.478554 4.147562 3.488221 11 H 4.685932 5.107762 4.605640 3.507312 2.847654 12 H 3.922778 4.740151 4.522589 3.388266 2.094134 13 H 3.859811 3.389198 2.142268 1.084349 2.156088 14 H 3.387573 2.149238 1.083695 2.144792 3.405927 15 H 2.152358 1.083341 2.150405 3.394141 3.893405 16 H 1.083736 2.150474 3.387518 3.859250 3.402281 17 H 5.056235 5.097828 4.167225 2.902962 2.822741 18 B 4.659916 4.999914 4.332783 3.066196 2.476840 19 H 4.999640 5.497779 5.034678 3.923742 3.193301 20 H 5.267487 5.306911 4.372398 3.129669 3.066437 6 7 8 9 10 6 C 0.000000 7 H 1.083776 0.000000 8 C 2.536237 2.733978 0.000000 9 C 3.619585 3.843108 1.553122 0.000000 10 H 4.503468 4.552935 2.183941 1.094160 0.000000 11 H 3.616900 3.760457 2.224299 1.096636 1.764927 12 H 2.534470 2.271961 1.095179 2.165025 2.518426 13 H 3.389914 4.289231 2.736868 3.013532 3.906377 14 H 3.860575 4.944341 4.678452 5.136158 6.159110 15 H 3.395335 4.287028 5.407483 6.164793 7.223994 16 H 2.143331 2.462552 4.678566 5.659648 6.586129 17 H 4.080733 4.540070 2.185667 1.089814 1.758670 18 B 3.512440 3.747744 1.588684 2.680782 2.917850 19 H 3.876483 3.900335 2.444253 3.707444 3.810281 20 H 4.291372 4.729568 2.416221 3.061603 3.283886 11 12 13 14 15 11 H 0.000000 12 H 2.523283 0.000000 13 H 3.569739 3.771188 0.000000 14 H 5.341660 5.484267 2.458848 0.000000 15 H 6.100171 5.801530 4.282771 2.479371 0.000000 16 H 5.463984 4.587100 4.943530 4.286942 2.482178 17 H 1.776504 3.072033 2.437655 4.666557 6.094066 18 B 3.632361 2.171581 2.977547 5.040983 6.042085 19 H 4.577949 2.563838 3.993657 5.787998 6.495620 20 H 4.106544 3.245022 2.654073 4.848610 6.295521 16 17 18 19 20 16 H 0.000000 17 H 6.033313 0.000000 18 B 5.537928 2.948408 0.000000 19 H 5.734740 4.113347 1.195534 0.000000 20 H 6.237995 2.900288 1.194485 2.043168 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 2.035216 -1.072101 -0.062171 2 6 0 2.552336 0.219908 -0.047088 3 6 0 1.683066 1.303691 0.011679 4 6 0 0.308173 1.097782 0.049838 5 6 0 -0.225624 -0.197768 0.023707 6 6 0 0.661366 -1.278249 -0.018312 7 1 0 0.268816 -2.288389 -0.027940 8 6 0 -1.723257 -0.417837 0.057594 9 6 0 -2.438892 0.181925 -1.183511 10 1 0 -3.515230 -0.004322 -1.120301 11 1 0 -2.088053 -0.246843 -2.129914 12 1 0 -1.862198 -1.504107 0.046145 13 1 0 -0.356978 1.953446 0.084841 14 1 0 2.074563 2.314098 0.025901 15 1 0 3.623152 0.380747 -0.080438 16 1 0 2.702993 -1.924408 -0.108338 17 1 0 -2.298845 1.262199 -1.216501 18 5 0 -2.205062 0.085548 1.485314 19 1 0 -2.280297 -0.647969 2.426374 20 1 0 -2.356910 1.253700 1.683193 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2916222 1.1273202 1.0372703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0569045600 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-1704971/395867/Gau-41478.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999922 -0.003853 -0.011698 0.002167 Ang= -1.43 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.401306987 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481933 0.000252615 -0.000089384 2 6 0.000028095 0.000066067 -0.000361491 3 6 0.000475692 -0.000347816 0.000114864 4 6 -0.001347733 -0.000829519 0.000247435 5 6 -0.000770426 0.004369037 0.005098915 6 6 -0.000053873 0.000360251 0.001455864 7 1 0.000117969 -0.000056008 -0.000388317 8 6 0.005676279 -0.001467088 -0.013458920 9 6 0.003118338 0.007675823 -0.000869586 10 1 0.000077375 -0.000633669 0.000441199 11 1 -0.001578132 0.004250167 0.001024395 12 1 0.000522993 -0.003567963 -0.000674264 13 1 -0.000487261 0.000356612 -0.000437880 14 1 -0.000115347 0.000087760 0.000115853 15 1 -0.000123465 0.000025048 -0.000091444 16 1 -0.000207583 0.000013925 0.000129731 17 1 0.000485575 -0.001898652 0.001200079 18 5 -0.008945644 -0.004203495 0.009344755 19 1 0.000445866 -0.003256633 -0.001534303 20 1 0.003163215 -0.001196462 -0.001267501 ------------------------------------------------------------------- Cartesian Forces: Max 0.013458920 RMS 0.003133746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008720958 RMS 0.001992119 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.77D-03 DEPred=-4.43D-03 R= 4.00D-01 Trust test= 4.00D-01 RLast= 5.54D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00491 0.00552 0.01480 0.02126 Eigenvalues --- 0.02159 0.02166 0.02190 0.02203 0.02209 Eigenvalues --- 0.02211 0.02216 0.02789 0.04071 0.04647 Eigenvalues --- 0.05217 0.05512 0.05767 0.11302 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16027 0.16301 0.19359 Eigenvalues --- 0.21999 0.22002 0.23486 0.25016 0.25155 Eigenvalues --- 0.25250 0.26158 0.27260 0.30850 0.34299 Eigenvalues --- 0.34501 0.34596 0.34651 0.35388 0.35510 Eigenvalues --- 0.35518 0.35524 0.35580 0.42365 0.42415 Eigenvalues --- 0.46218 0.46606 0.47096 0.47284 RFO step: Lambda=-1.73433493D-03 EMin= 2.31443892D-03 Quartic linear search produced a step of -0.32269. Iteration 1 RMS(Cart)= 0.03209674 RMS(Int)= 0.00121023 Iteration 2 RMS(Cart)= 0.00086807 RMS(Int)= 0.00107286 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00107286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63000 -0.00053 -0.00074 -0.00016 -0.00091 2.62909 R2 2.62657 0.00028 0.00075 -0.00014 0.00061 2.62718 R3 2.04797 0.00012 0.00005 0.00024 0.00029 2.04825 R4 2.62779 0.00012 0.00061 -0.00047 0.00013 2.62792 R5 2.04722 0.00006 0.00004 0.00009 0.00013 2.04735 R6 2.62814 -0.00000 -0.00047 0.00062 0.00015 2.62828 R7 2.04789 0.00011 0.00009 0.00019 0.00028 2.04816 R8 2.64836 0.00013 -0.00103 0.00134 0.00031 2.64868 R9 2.04912 -0.00066 -0.00007 -0.00122 -0.00130 2.04783 R10 2.64288 0.00022 -0.00072 0.00123 0.00051 2.64339 R11 2.86122 0.00565 -0.00076 0.01702 0.01626 2.87749 R12 2.04804 0.00039 0.00045 0.00038 0.00084 2.04888 R13 2.93498 -0.00653 0.00675 -0.02976 -0.02302 2.91196 R14 2.06959 0.00045 -0.00026 0.00115 0.00089 2.07047 R15 3.00218 -0.00872 -0.00821 -0.01799 -0.02620 2.97598 R16 2.06766 -0.00016 -0.00051 0.00008 -0.00043 2.06723 R17 2.07234 -0.00296 -0.00118 -0.00593 -0.00711 2.06523 R18 2.05945 0.00140 0.00047 0.00289 0.00336 2.06281 R19 2.25923 -0.00177 -0.00079 -0.00506 -0.00585 2.25338 R20 2.25725 0.00033 -0.00066 0.00221 0.00155 2.25880 A1 2.09973 -0.00028 -0.00056 -0.00045 -0.00101 2.09872 A2 2.09625 -0.00008 0.00019 -0.00087 -0.00069 2.09556 A3 2.08720 0.00036 0.00038 0.00132 0.00170 2.08890 A4 2.08486 -0.00008 -0.00045 -0.00006 -0.00051 2.08435 A5 2.09990 -0.00010 0.00022 -0.00068 -0.00045 2.09945 A6 2.09842 0.00019 0.00023 0.00074 0.00096 2.09939 A7 2.09874 0.00002 0.00030 -0.00031 -0.00002 2.09872 A8 2.09601 -0.00013 -0.00028 -0.00038 -0.00067 2.09534 A9 2.08843 0.00012 -0.00001 0.00070 0.00068 2.08912 A10 2.10936 0.00065 0.00051 0.00203 0.00255 2.11190 A11 2.08343 -0.00019 -0.00063 0.00013 -0.00050 2.08292 A12 2.09028 -0.00045 0.00016 -0.00215 -0.00198 2.08830 A13 2.06370 -0.00124 -0.00081 -0.00369 -0.00450 2.05919 A14 2.10679 0.00198 0.00429 0.00120 0.00549 2.11227 A15 2.11263 -0.00074 -0.00345 0.00245 -0.00100 2.11163 A16 2.10976 0.00095 0.00107 0.00248 0.00355 2.11332 A17 2.08975 -0.00034 -0.00086 -0.00022 -0.00107 2.08868 A18 2.08361 -0.00060 -0.00020 -0.00225 -0.00246 2.08115 A19 1.96249 0.00498 -0.00104 0.00453 0.00094 1.96343 A20 1.84358 0.00029 0.00739 0.01307 0.02180 1.86539 A21 1.84838 -0.00427 0.03688 -0.06657 -0.02978 1.81860 A22 1.89253 -0.00144 -0.00812 0.01416 0.00648 1.89901 A23 2.04434 -0.00331 -0.04351 0.00993 -0.03392 2.01041 A24 1.86001 0.00410 0.01114 0.02657 0.04044 1.90045 A25 1.91917 0.00193 0.00453 0.00913 0.01360 1.93277 A26 1.97277 -0.00576 -0.00971 -0.02559 -0.03526 1.93751 A27 1.92598 0.00306 0.00458 0.01093 0.01541 1.94139 A28 1.87341 0.00176 0.00179 0.00690 0.00875 1.88216 A29 1.87223 -0.00119 0.00238 0.00167 0.00386 1.87609 A30 1.89687 0.00033 -0.00329 -0.00197 -0.00526 1.89161 A31 2.13184 -0.00337 -0.00425 -0.01532 -0.01419 2.11765 A32 2.09128 0.00195 -0.00221 0.00903 0.01219 2.10347 A33 2.05062 0.00185 0.00271 0.00134 0.00943 2.06005 D1 -0.00047 0.00003 0.00054 0.00064 0.00119 0.00072 D2 3.14071 0.00001 0.00026 0.00040 0.00066 3.14136 D3 3.14105 -0.00001 0.00041 -0.00092 -0.00052 3.14053 D4 -0.00096 -0.00003 0.00012 -0.00116 -0.00105 -0.00201 D5 0.01487 -0.00010 -0.00289 -0.00112 -0.00401 0.01086 D6 -3.13885 -0.00004 -0.00116 -0.00020 -0.00136 -3.14021 D7 -3.12665 -0.00006 -0.00275 0.00044 -0.00231 -3.12896 D8 0.00282 0.00000 -0.00102 0.00136 0.00033 0.00315 D9 -0.00431 0.00006 0.00095 0.00094 0.00189 -0.00242 D10 3.13949 -0.00009 -0.00006 -0.00285 -0.00291 3.13659 D11 3.13770 0.00008 0.00124 0.00118 0.00242 3.14012 D12 -0.00168 -0.00007 0.00023 -0.00261 -0.00238 -0.00406 D13 -0.00520 -0.00008 -0.00014 -0.00205 -0.00219 -0.00739 D14 -3.13026 -0.00023 -0.00434 -0.00293 -0.00729 -3.13755 D15 3.13420 0.00007 0.00086 0.00171 0.00258 3.13678 D16 0.00913 -0.00008 -0.00334 0.00084 -0.00251 0.00662 D17 0.01903 -0.00001 -0.00214 0.00149 -0.00064 0.01838 D18 -3.13559 -0.00000 0.00064 -0.00261 -0.00199 -3.13758 D19 -3.13916 0.00014 0.00209 0.00240 0.00448 -3.13468 D20 -0.01059 0.00015 0.00486 -0.00170 0.00313 -0.00746 D21 -0.02384 0.00010 0.00364 0.00008 0.00372 -0.02012 D22 3.12984 0.00004 0.00192 -0.00084 0.00108 3.13092 D23 3.13082 0.00007 0.00084 0.00421 0.00502 3.13584 D24 0.00132 0.00001 -0.00088 0.00328 0.00238 0.00369 D25 1.09846 -0.00209 -0.00440 -0.06022 -0.06464 1.03383 D26 -3.12372 -0.00097 -0.01024 -0.03260 -0.04245 3.11702 D27 -1.15484 0.00195 0.02496 -0.02537 -0.00078 -1.15562 D28 -2.05652 -0.00209 -0.00155 -0.06448 -0.06605 -2.12257 D29 0.00448 -0.00097 -0.00739 -0.03687 -0.04386 -0.03938 D30 1.97336 0.00195 0.02782 -0.02963 -0.00220 1.97116 D31 3.13629 0.00149 -0.01074 0.01543 0.00484 3.14113 D32 1.04314 0.00171 -0.00968 0.01724 0.00780 1.05093 D33 -1.08499 0.00308 -0.00199 0.02976 0.02804 -1.05695 D34 1.10439 -0.00084 -0.01413 -0.01210 -0.02677 1.07763 D35 -0.98875 -0.00062 -0.01307 -0.01029 -0.02381 -1.01257 D36 -3.11689 0.00075 -0.00538 0.00223 -0.00356 -3.12045 D37 -0.99996 -0.00282 0.00368 -0.06520 -0.06135 -1.06130 D38 -3.09311 -0.00260 0.00474 -0.06339 -0.05839 3.13169 D39 1.06195 -0.00123 0.01243 -0.05087 -0.03814 1.02381 D40 -1.59933 -0.00116 -0.05314 0.03737 -0.01401 -1.61335 D41 1.39129 0.00241 0.06770 -0.00178 0.06747 1.45876 D42 2.47947 -0.00181 -0.04840 0.08031 0.03105 2.51051 D43 -0.81309 0.00177 0.07244 0.04116 0.11253 -0.70056 D44 0.35809 -0.00095 -0.01955 0.03440 0.01427 0.37235 D45 -2.93447 0.00263 0.10129 -0.00475 0.09575 -2.83873 Item Value Threshold Converged? Maximum Force 0.008721 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.104384 0.001800 NO RMS Displacement 0.032085 0.001200 NO Predicted change in Energy=-1.373240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056786 0.080325 -0.010522 2 6 0 0.065110 0.064553 1.380620 3 6 0 1.278998 -0.001883 2.055844 4 6 0 2.473714 -0.054994 1.345749 5 6 0 2.481263 -0.051742 -0.055846 6 6 0 1.252089 0.029210 -0.718633 7 1 0 1.234798 0.043334 -1.802623 8 6 0 3.788719 -0.115102 -0.833767 9 6 0 4.605395 -1.381619 -0.512093 10 1 0 5.536716 -1.398097 -1.085725 11 1 0 4.042570 -2.284628 -0.761442 12 1 0 3.525893 -0.125000 -1.897378 13 1 0 3.411025 -0.110291 1.886781 14 1 0 1.297618 -0.010057 3.139495 15 1 0 -0.865970 0.104572 1.933130 16 1 0 -0.883430 0.130938 -0.547408 17 1 0 4.870936 -1.422679 0.545910 18 5 0 4.504288 1.247016 -0.498119 19 1 0 4.364904 2.207759 -1.190542 20 1 0 5.148415 1.364013 0.501961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391255 0.000000 3 C 2.402172 1.390636 0.000000 4 C 2.774765 2.411821 1.390828 0.000000 5 C 2.428495 2.813318 2.430466 1.401619 0.000000 6 C 1.390246 2.411852 2.774782 2.400236 1.398824 7 H 2.144926 3.391409 3.858985 3.384793 2.148009 8 C 3.826650 4.336018 3.829017 2.546201 1.522700 9 C 4.804029 5.127179 4.422996 3.123392 2.547287 10 H 5.776801 6.177433 5.472388 4.134970 3.494155 11 H 4.695035 5.091883 4.559096 3.445698 2.814484 12 H 3.954376 4.770558 4.548809 3.410257 2.118456 13 H 3.858369 3.388498 2.141465 1.083663 2.154457 14 H 3.386803 2.149020 1.083841 2.145401 3.407779 15 H 2.151708 1.083411 2.151111 3.394697 3.896720 16 H 1.083889 2.149750 3.386837 3.858630 3.405314 17 H 5.073921 5.099467 4.147358 2.873496 2.819950 18 B 4.623765 4.963284 4.299416 3.036167 2.444384 19 H 4.947556 5.449077 4.994433 3.889656 3.152933 20 H 5.275906 5.319834 4.387780 3.143181 3.070702 6 7 8 9 10 6 C 0.000000 7 H 1.084219 0.000000 8 C 2.543339 2.736109 0.000000 9 C 3.643866 3.880320 1.540942 0.000000 10 H 4.531004 4.593274 2.182901 1.093931 0.000000 11 H 3.625254 3.793026 2.185524 1.092873 1.767362 12 H 2.565815 2.299224 1.095648 2.159498 2.514552 13 H 3.386539 4.286171 2.746644 2.966040 3.874635 14 H 3.858597 4.942805 4.690781 5.114359 6.144029 15 H 3.394658 4.286353 5.419419 6.174441 7.236428 16 H 2.144786 2.463763 4.687378 5.693530 6.621633 17 H 4.099159 4.570153 2.187341 1.091590 1.762413 18 B 3.479724 3.720235 1.574822 2.630617 2.899623 19 H 3.828628 3.854470 2.419703 3.660842 3.792932 20 H 4.295685 4.729873 2.412618 2.976857 3.209483 11 12 13 14 15 11 H 0.000000 12 H 2.494253 0.000000 13 H 3.484204 3.785931 0.000000 14 H 5.284481 5.508948 2.458826 0.000000 15 H 6.087919 5.832148 4.282639 2.479833 0.000000 16 H 5.490560 4.618447 4.942248 4.286036 2.480740 17 H 1.771529 3.076162 2.377317 4.635815 6.096635 18 B 3.571419 2.190346 2.953855 5.009511 6.004651 19 H 4.524331 2.577852 3.969025 5.751188 6.445368 20 H 4.016424 3.256773 2.666425 4.865520 6.309300 16 17 18 19 20 16 H 0.000000 17 H 6.059852 0.000000 18 B 5.502324 2.889931 0.000000 19 H 5.680829 4.056035 1.192436 0.000000 20 H 6.245383 2.800818 1.195303 2.047038 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 2.045881 -1.061056 -0.087168 2 6 0 2.551832 0.234038 -0.038832 3 6 0 1.672557 1.308494 0.040479 4 6 0 0.299362 1.089487 0.068261 5 6 0 -0.226050 -0.208553 0.008498 6 6 0 0.673017 -1.278162 -0.057255 7 1 0 0.288915 -2.291393 -0.094116 8 6 0 -1.729503 -0.448580 0.033656 9 6 0 -2.456983 0.245408 -1.134100 10 1 0 -3.533097 0.054124 -1.088570 11 1 0 -2.092106 -0.121674 -2.096642 12 1 0 -1.880335 -1.530616 -0.049367 13 1 0 -0.372586 1.937678 0.126418 14 1 0 2.055726 2.321437 0.083367 15 1 0 3.621580 0.403998 -0.061887 16 1 0 2.721721 -1.906100 -0.150069 17 1 0 -2.314363 1.327158 -1.101754 18 5 0 -2.171295 0.018914 1.471130 19 1 0 -2.230113 -0.748471 2.381935 20 1 0 -2.389553 1.172834 1.693799 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3339303 1.1329874 1.0360893 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.6282525366 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-1704971/395867/Gau-41478.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999829 -0.018337 -0.001809 -0.001831 Ang= -2.12 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) = -336.403071056 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040802 0.000055345 -0.000370056 2 6 0.000113045 0.000011868 0.000060303 3 6 0.000136411 0.000122522 -0.000102548 4 6 -0.000112659 -0.000461018 0.000035381 5 6 -0.000621667 0.002598462 0.001916380 6 6 -0.000061119 0.000736668 0.000032708 7 1 -0.000022217 -0.000066762 -0.000151619 8 6 0.003382749 0.000095949 -0.004452672 9 6 0.001081621 0.001591682 -0.000389827 10 1 -0.000212953 -0.000195379 0.000323442 11 1 -0.000090621 -0.000251405 0.000472072 12 1 -0.000315087 -0.001504693 0.000893238 13 1 -0.000272377 0.000027140 0.000037169 14 1 0.000050974 -0.000032448 -0.000036363 15 1 -0.000023235 -0.000015933 -0.000014574 16 1 0.000028997 -0.000015152 0.000010912 17 1 0.000305574 -0.000706241 -0.000151704 18 5 -0.003428541 -0.000395171 0.003156441 19 1 -0.000489072 -0.000490690 -0.000559477 20 1 0.000509375 -0.001104744 -0.000709203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004452672 RMS 0.001125029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003832733 RMS 0.000796058 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.76D-03 DEPred=-1.37D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2931D-01 Trust test= 1.28D+00 RLast= 2.43D-01 DXMaxT set to 7.29D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00422 0.00527 0.01469 0.02125 Eigenvalues --- 0.02159 0.02165 0.02188 0.02202 0.02210 Eigenvalues --- 0.02210 0.02216 0.02435 0.03684 0.04758 Eigenvalues --- 0.05384 0.05459 0.05565 0.10246 0.15655 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16980 0.17429 Eigenvalues --- 0.21994 0.22002 0.23533 0.24852 0.25158 Eigenvalues --- 0.25272 0.26108 0.28212 0.30798 0.34337 Eigenvalues --- 0.34498 0.34609 0.35198 0.35386 0.35505 Eigenvalues --- 0.35520 0.35530 0.35580 0.42372 0.42424 Eigenvalues --- 0.46222 0.46606 0.47124 0.47286 RFO step: Lambda=-1.22406711D-03 EMin= 2.28456973D-03 Quartic linear search produced a step of 0.36009. Iteration 1 RMS(Cart)= 0.09541290 RMS(Int)= 0.00316480 Iteration 2 RMS(Cart)= 0.00526661 RMS(Int)= 0.00034153 Iteration 3 RMS(Cart)= 0.00001734 RMS(Int)= 0.00034130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62909 0.00007 -0.00033 0.00119 0.00086 2.62995 R2 2.62718 -0.00032 0.00022 -0.00209 -0.00187 2.62532 R3 2.04825 -0.00003 0.00010 -0.00017 -0.00006 2.04819 R4 2.62792 0.00005 0.00005 -0.00068 -0.00064 2.62729 R5 2.04735 0.00001 0.00005 0.00002 0.00006 2.04741 R6 2.62828 -0.00020 0.00005 0.00002 0.00007 2.62836 R7 2.04816 -0.00004 0.00010 -0.00025 -0.00015 2.04802 R8 2.64868 -0.00009 0.00011 0.00120 0.00132 2.65000 R9 2.04783 -0.00022 -0.00047 -0.00104 -0.00151 2.04632 R10 2.64339 0.00013 0.00018 0.00157 0.00176 2.64515 R11 2.87749 0.00148 0.00586 0.01132 0.01717 2.89466 R12 2.04888 0.00015 0.00030 0.00015 0.00045 2.04933 R13 2.91196 0.00027 -0.00829 -0.01151 -0.01980 2.89216 R14 2.07047 -0.00078 0.00032 -0.00322 -0.00290 2.06757 R15 2.97598 -0.00287 -0.00943 -0.00925 -0.01868 2.95730 R16 2.06723 -0.00035 -0.00016 -0.00098 -0.00113 2.06610 R17 2.06523 0.00015 -0.00256 0.00138 -0.00118 2.06405 R18 2.06281 -0.00005 0.00121 -0.00041 0.00080 2.06360 R19 2.25338 -0.00001 -0.00211 0.00024 -0.00187 2.25151 R20 2.25880 -0.00043 0.00056 -0.00153 -0.00097 2.25782 A1 2.09872 -0.00016 -0.00036 -0.00045 -0.00082 2.09790 A2 2.09556 0.00008 -0.00025 0.00025 0.00001 2.09557 A3 2.08890 0.00007 0.00061 0.00020 0.00081 2.08971 A4 2.08435 0.00006 -0.00018 0.00100 0.00081 2.08516 A5 2.09945 -0.00005 -0.00016 -0.00084 -0.00100 2.09845 A6 2.09939 -0.00000 0.00035 -0.00016 0.00019 2.09958 A7 2.09872 0.00007 -0.00001 0.00014 0.00013 2.09885 A8 2.09534 0.00002 -0.00024 0.00057 0.00033 2.09568 A9 2.08912 -0.00009 0.00025 -0.00070 -0.00046 2.08866 A10 2.11190 -0.00014 0.00092 -0.00134 -0.00041 2.11149 A11 2.08292 -0.00010 -0.00018 -0.00041 -0.00060 2.08233 A12 2.08830 0.00024 -0.00071 0.00173 0.00101 2.08931 A13 2.05919 0.00007 -0.00162 0.00089 -0.00076 2.05843 A14 2.11227 0.00105 0.00198 0.00126 0.00317 2.11545 A15 2.11163 -0.00113 -0.00036 -0.00238 -0.00279 2.10883 A16 2.11332 0.00009 0.00128 -0.00035 0.00094 2.11426 A17 2.08868 -0.00006 -0.00039 0.00056 0.00017 2.08885 A18 2.08115 -0.00003 -0.00089 -0.00024 -0.00113 2.08002 A19 1.96343 0.00329 0.00034 0.02132 0.02188 1.98530 A20 1.86539 -0.00031 0.00785 -0.01241 -0.00448 1.86090 A21 1.81860 -0.00383 -0.01072 -0.09975 -0.11028 1.70832 A22 1.89901 -0.00116 0.00233 0.01369 0.01463 1.91364 A23 2.01041 0.00031 -0.01222 0.05474 0.04133 2.05174 A24 1.90045 0.00164 0.01456 0.01532 0.02774 1.92819 A25 1.93277 0.00020 0.00490 -0.00173 0.00312 1.93589 A26 1.93751 0.00005 -0.01270 0.00896 -0.00371 1.93381 A27 1.94139 0.00097 0.00555 0.00468 0.01017 1.95156 A28 1.88216 -0.00008 0.00315 -0.00116 0.00203 1.88419 A29 1.87609 -0.00054 0.00139 -0.00708 -0.00582 1.87027 A30 1.89161 -0.00067 -0.00189 -0.00440 -0.00628 1.88533 A31 2.11765 -0.00075 -0.00511 -0.00612 -0.01157 2.10608 A32 2.10347 -0.00047 0.00439 -0.00286 0.00119 2.10467 A33 2.06005 0.00126 0.00340 0.00687 0.00993 2.06998 D1 0.00072 0.00000 0.00043 0.00002 0.00045 0.00116 D2 3.14136 0.00001 0.00024 0.00013 0.00037 -3.14145 D3 3.14053 -0.00000 -0.00019 -0.00005 -0.00024 3.14029 D4 -0.00201 0.00000 -0.00038 0.00007 -0.00031 -0.00232 D5 0.01086 0.00002 -0.00144 0.00521 0.00376 0.01462 D6 -3.14021 -0.00000 -0.00049 0.00184 0.00133 -3.13888 D7 -3.12896 0.00002 -0.00083 0.00528 0.00444 -3.12451 D8 0.00315 0.00000 0.00012 0.00191 0.00202 0.00517 D9 -0.00242 -0.00002 0.00068 -0.00270 -0.00202 -0.00443 D10 3.13659 0.00000 -0.00105 -0.00059 -0.00164 3.13495 D11 3.14012 -0.00002 0.00087 -0.00282 -0.00194 3.13818 D12 -0.00406 -0.00000 -0.00086 -0.00071 -0.00157 -0.00563 D13 -0.00739 0.00001 -0.00079 0.00023 -0.00056 -0.00796 D14 -3.13755 -0.00003 -0.00262 0.00271 0.00008 -3.13748 D15 3.13678 -0.00001 0.00093 -0.00187 -0.00094 3.13584 D16 0.00662 -0.00005 -0.00091 0.00061 -0.00030 0.00632 D17 0.01838 0.00001 -0.00023 0.00481 0.00458 0.02296 D18 -3.13758 -0.00014 -0.00072 -0.01298 -0.01372 3.13188 D19 -3.13468 0.00005 0.00161 0.00231 0.00393 -3.13075 D20 -0.00746 -0.00010 0.00113 -0.01548 -0.01438 -0.02183 D21 -0.02012 -0.00002 0.00134 -0.00753 -0.00619 -0.02631 D22 3.13092 -0.00000 0.00039 -0.00418 -0.00378 3.12714 D23 3.13584 0.00011 0.00181 0.01022 0.01199 -3.13535 D24 0.00369 0.00013 0.00086 0.01357 0.01439 0.01809 D25 1.03383 -0.00049 -0.02328 -0.08355 -0.10646 0.92737 D26 3.11702 -0.00021 -0.01529 -0.06237 -0.07827 3.03875 D27 -1.15562 -0.00023 -0.00028 -0.09567 -0.09569 -1.25131 D28 -2.12257 -0.00063 -0.02378 -0.10184 -0.12527 -2.24784 D29 -0.03938 -0.00035 -0.01579 -0.08066 -0.09708 -0.13646 D30 1.97116 -0.00037 -0.00079 -0.11396 -0.11450 1.85666 D31 3.14113 0.00097 0.00174 0.00020 0.00213 -3.13993 D32 1.05093 0.00091 0.00281 -0.00309 -0.00004 1.05089 D33 -1.05695 0.00107 0.01010 -0.00678 0.00359 -1.05336 D34 1.07763 0.00011 -0.00964 -0.00630 -0.01598 1.06165 D35 -1.01257 0.00005 -0.00857 -0.00959 -0.01815 -1.03072 D36 -3.12045 0.00021 -0.00128 -0.01328 -0.01452 -3.13497 D37 -1.06130 -0.00136 -0.02209 -0.07553 -0.09791 -1.15921 D38 3.13169 -0.00142 -0.02103 -0.07882 -0.10008 3.03161 D39 1.02381 -0.00126 -0.01373 -0.08251 -0.09645 0.92736 D40 -1.61335 0.00101 -0.00505 0.10692 0.10205 -1.51129 D41 1.45876 0.00171 0.02430 0.07075 0.09524 1.55400 D42 2.51051 -0.00054 0.01118 0.11935 0.13102 2.64153 D43 -0.70056 0.00016 0.04052 0.08318 0.12420 -0.57636 D44 0.37235 -0.00051 0.00514 0.05091 0.05535 0.42771 D45 -2.83873 0.00020 0.03448 0.01474 0.04854 -2.79018 Item Value Threshold Converged? Maximum Force 0.003833 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.559362 0.001800 NO RMS Displacement 0.096897 0.001200 NO Predicted change in Energy=-8.633645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082909 0.170226 -0.019241 2 6 0 0.088755 0.114061 1.371323 3 6 0 1.296123 -0.032570 2.044893 4 6 0 2.487974 -0.127691 1.334293 5 6 0 2.497783 -0.087733 -0.067422 6 6 0 1.274667 0.078968 -0.727353 7 1 0 1.260606 0.126250 -1.810689 8 6 0 3.808481 -0.179376 -0.854852 9 6 0 4.667091 -1.390727 -0.483728 10 1 0 5.589490 -1.409863 -1.070402 11 1 0 4.127732 -2.321293 -0.673850 12 1 0 3.534896 -0.232737 -1.912861 13 1 0 3.419149 -0.245431 1.874340 14 1 0 1.312638 -0.071228 3.127841 15 1 0 -0.840379 0.185046 1.924065 16 1 0 -0.852923 0.283166 -0.554225 17 1 0 4.955376 -1.376458 0.569447 18 5 0 4.368535 1.239436 -0.505088 19 1 0 4.068902 2.189251 -1.159015 20 1 0 5.042029 1.404331 0.467914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391711 0.000000 3 C 2.402845 1.390300 0.000000 4 C 2.775815 2.411652 1.390867 0.000000 5 C 2.429090 2.813206 2.430824 1.402319 0.000000 6 C 1.389257 2.410822 2.774572 2.401085 1.399755 7 H 2.144339 3.390957 3.859016 3.385533 2.148343 8 C 3.834103 4.344919 3.839533 2.557101 1.531787 9 C 4.864879 5.163988 4.427409 3.106287 2.564567 10 H 5.824436 6.208257 5.480420 4.128672 3.508938 11 H 4.795495 5.140722 4.543989 3.396077 2.830774 12 H 3.957826 4.773052 4.551483 3.413370 2.121857 13 H 3.858616 3.387298 2.140477 1.082867 2.155046 14 H 3.387427 2.148855 1.083764 2.145091 3.408012 15 H 2.151539 1.083444 2.150952 3.394638 3.896634 16 H 1.083856 2.150137 3.387255 3.859649 3.406138 17 H 5.145845 5.152539 4.168107 2.869230 2.847135 18 B 4.443630 4.806652 4.190480 2.964603 2.335090 19 H 4.611256 5.152727 4.784331 3.752884 2.973995 20 H 5.133537 5.197680 4.310843 3.101758 2.997671 6 7 8 9 10 6 C 0.000000 7 H 1.084458 0.000000 8 C 2.550140 2.738376 0.000000 9 C 3.705118 3.958054 1.530463 0.000000 10 H 4.577336 4.652624 2.175443 1.093331 0.000000 11 H 3.728820 3.937421 2.173130 1.092249 1.767681 12 H 2.571231 2.304714 1.094112 2.159914 2.513308 13 H 3.387159 4.286828 2.757613 2.903369 3.838983 14 H 3.858306 4.942751 4.701358 5.102634 6.140737 15 H 3.393330 4.285555 5.428359 6.213916 7.270061 16 H 2.144366 2.463804 4.693933 5.768660 6.681128 17 H 4.165042 4.644837 2.185635 1.092012 1.758500 18 B 3.311814 3.550071 1.564936 2.647141 2.971380 19 H 3.528084 3.545022 2.402234 3.691895 3.908153 20 H 4.168726 4.596160 2.404055 2.976332 3.253586 11 12 13 14 15 11 H 0.000000 12 H 2.499734 0.000000 13 H 3.362226 3.788991 0.000000 14 H 5.238359 5.511189 2.457438 0.000000 15 H 6.141093 5.834345 4.281514 2.479967 0.000000 16 H 5.621782 4.622230 4.942463 4.286357 2.480262 17 H 1.767341 3.080213 2.311268 4.638809 6.153378 18 B 3.572851 2.200926 2.961054 4.924888 5.843399 19 H 4.536944 2.592195 3.943487 5.575293 6.133780 20 H 4.002480 3.258763 2.708041 4.812572 6.181404 16 17 18 19 20 16 H 0.000000 17 H 6.144373 0.000000 18 B 5.308530 2.888237 0.000000 19 H 5.312560 4.060504 1.191448 0.000000 20 H 6.087055 2.783991 1.194787 2.051822 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 2.037591 -1.041701 -0.180277 2 6 0 2.536745 0.249279 -0.035103 3 6 0 1.652602 1.311419 0.116832 4 6 0 0.280119 1.086032 0.118373 5 6 0 -0.239254 -0.206696 -0.041639 6 6 0 0.666503 -1.265578 -0.174625 7 1 0 0.286782 -2.275277 -0.285848 8 6 0 -1.749463 -0.462545 -0.028147 9 6 0 -2.530779 0.406972 -1.015975 10 1 0 -3.600889 0.188284 -0.966869 11 1 0 -2.196807 0.226263 -2.040091 12 1 0 -1.890201 -1.518724 -0.276661 13 1 0 -0.394700 1.924995 0.233954 14 1 0 2.030791 2.319943 0.236818 15 1 0 3.605922 0.424472 -0.039573 16 1 0 2.718085 -1.876685 -0.300585 17 1 0 -2.409397 1.471290 -0.803885 18 5 0 -1.994162 -0.222079 1.498720 19 1 0 -1.860157 -1.109112 2.282789 20 1 0 -2.243003 0.871851 1.909709 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3398144 1.1532372 1.0462334 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7467604503 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= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395867/Gau-41478.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998349 -0.055900 -0.012900 -0.002783 Ang= -6.59 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.404187100 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000265503 0.000056089 -0.000535402 2 6 0.000211845 -0.000028458 0.000346440 3 6 -0.000303493 0.000179916 -0.000020807 4 6 0.000202784 -0.000384231 -0.000495356 5 6 0.000977426 0.000511556 0.000961400 6 6 -0.000388331 0.000792239 -0.000584214 7 1 -0.000063005 -0.000098523 0.000037064 8 6 -0.001713607 0.001979723 -0.001463940 9 6 0.001122351 -0.000923992 0.000872726 10 1 -0.000363678 0.000256845 -0.000111766 11 1 0.000304887 -0.001231562 0.000170735 12 1 0.000273234 -0.001024668 0.000427779 13 1 -0.000047739 -0.000091090 0.000131855 14 1 0.000026395 -0.000060605 -0.000038139 15 1 0.000030922 -0.000015699 0.000038962 16 1 0.000079934 0.000019125 -0.000007079 17 1 0.000202737 -0.000092928 -0.000287850 18 5 -0.000387023 0.000826371 0.001167788 19 1 -0.000470776 0.000050276 -0.000263999 20 1 0.000039635 -0.000720385 -0.000346198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979723 RMS 0.000615073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002441135 RMS 0.000496598 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 4 5 DE= -1.12D-03 DEPred=-8.63D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 1.2266D+00 1.2363D+00 Trust test= 1.29D+00 RLast= 4.12D-01 DXMaxT set to 1.23D+00 ITU= 1 1 0 1 0 Eigenvalues --- 0.00214 0.00293 0.00533 0.01454 0.02113 Eigenvalues --- 0.02159 0.02164 0.02191 0.02203 0.02210 Eigenvalues --- 0.02210 0.02216 0.02372 0.03731 0.04487 Eigenvalues --- 0.05422 0.05488 0.05900 0.10269 0.14908 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16097 0.16317 0.17259 Eigenvalues --- 0.21993 0.22002 0.23534 0.24686 0.25160 Eigenvalues --- 0.25272 0.26074 0.28656 0.31510 0.34333 Eigenvalues --- 0.34495 0.34613 0.35349 0.35411 0.35513 Eigenvalues --- 0.35521 0.35573 0.35585 0.42378 0.42421 Eigenvalues --- 0.46251 0.46605 0.47135 0.47310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.03045839D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.30968 -1.30968 Iteration 1 RMS(Cart)= 0.14029553 RMS(Int)= 0.00551821 Iteration 2 RMS(Cart)= 0.00890801 RMS(Int)= 0.00072524 Iteration 3 RMS(Cart)= 0.00002856 RMS(Int)= 0.00072506 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62995 0.00037 0.00113 0.00087 0.00198 2.63193 R2 2.62532 -0.00045 -0.00245 -0.00041 -0.00286 2.62246 R3 2.04819 -0.00006 -0.00008 -0.00018 -0.00026 2.04793 R4 2.62729 -0.00014 -0.00083 -0.00046 -0.00131 2.62597 R5 2.04741 -0.00001 0.00008 -0.00007 0.00001 2.04743 R6 2.62836 0.00009 0.00010 0.00070 0.00080 2.62915 R7 2.04802 -0.00004 -0.00019 0.00000 -0.00019 2.04783 R8 2.65000 -0.00040 0.00173 -0.00174 0.00001 2.65001 R9 2.04632 0.00003 -0.00197 0.00101 -0.00096 2.04536 R10 2.64515 0.00044 0.00230 0.00099 0.00332 2.64847 R11 2.89466 -0.00088 0.02249 -0.01307 0.00942 2.90408 R12 2.04933 -0.00004 0.00059 -0.00064 -0.00004 2.04929 R13 2.89216 0.00244 -0.02593 0.01892 -0.00701 2.88515 R14 2.06757 -0.00043 -0.00380 0.00102 -0.00278 2.06479 R15 2.95730 -0.00003 -0.02447 0.01229 -0.01218 2.94512 R16 2.06610 -0.00025 -0.00149 -0.00002 -0.00151 2.06459 R17 2.06405 0.00087 -0.00154 0.00348 0.00193 2.06599 R18 2.06360 -0.00023 0.00104 -0.00082 0.00022 2.06382 R19 2.25151 0.00030 -0.00245 0.00197 -0.00048 2.25103 R20 2.25782 -0.00036 -0.00128 -0.00047 -0.00175 2.25608 A1 2.09790 -0.00006 -0.00107 0.00037 -0.00070 2.09720 A2 2.09557 0.00008 0.00001 0.00026 0.00027 2.09584 A3 2.08971 -0.00001 0.00106 -0.00063 0.00043 2.09015 A4 2.08516 0.00009 0.00106 0.00021 0.00125 2.08641 A5 2.09845 0.00001 -0.00131 0.00071 -0.00059 2.09785 A6 2.09958 -0.00010 0.00025 -0.00092 -0.00066 2.09892 A7 2.09885 0.00004 0.00017 -0.00009 0.00008 2.09893 A8 2.09568 0.00002 0.00043 -0.00011 0.00033 2.09600 A9 2.08866 -0.00005 -0.00060 0.00020 -0.00040 2.08825 A10 2.11149 -0.00022 -0.00054 -0.00071 -0.00121 2.11028 A11 2.08233 -0.00003 -0.00078 0.00019 -0.00062 2.08171 A12 2.08931 0.00025 0.00132 0.00050 0.00179 2.09110 A13 2.05843 0.00034 -0.00099 0.00186 0.00076 2.05919 A14 2.11545 0.00063 0.00416 0.00029 0.00423 2.11968 A15 2.10883 -0.00097 -0.00366 -0.00224 -0.00610 2.10273 A16 2.11426 -0.00019 0.00123 -0.00158 -0.00030 2.11396 A17 2.08885 0.00004 0.00022 0.00019 0.00038 2.08923 A18 2.08002 0.00015 -0.00148 0.00141 -0.00009 2.07993 A19 1.98530 0.00158 0.02865 -0.00442 0.02555 2.01085 A20 1.86090 -0.00011 -0.00587 0.00685 0.00103 1.86194 A21 1.70832 -0.00151 -0.14443 0.03807 -0.10526 1.60306 A22 1.91364 -0.00067 0.01916 -0.00906 0.00698 1.92063 A23 2.05174 0.00000 0.05413 -0.01727 0.03478 2.08653 A24 1.92819 0.00072 0.03633 -0.00819 0.02355 1.95174 A25 1.93589 -0.00088 0.00409 -0.01322 -0.00912 1.92677 A26 1.93381 0.00145 -0.00485 0.01512 0.01024 1.94405 A27 1.95156 0.00018 0.01332 -0.00424 0.00903 1.96059 A28 1.88419 -0.00032 0.00266 -0.00339 -0.00069 1.88350 A29 1.87027 0.00010 -0.00763 0.00128 -0.00635 1.86392 A30 1.88533 -0.00060 -0.00823 0.00439 -0.00391 1.88142 A31 2.10608 -0.00012 -0.01515 0.00405 -0.01115 2.09493 A32 2.10467 -0.00064 0.00156 -0.00349 -0.00197 2.10269 A33 2.06998 0.00076 0.01300 -0.00098 0.01198 2.08196 D1 0.00116 0.00001 0.00058 0.00072 0.00132 0.00248 D2 -3.14145 0.00002 0.00049 0.00099 0.00149 -3.13996 D3 3.14029 0.00000 -0.00032 0.00096 0.00063 3.14092 D4 -0.00232 0.00001 -0.00041 0.00122 0.00080 -0.00152 D5 0.01462 -0.00002 0.00492 -0.00325 0.00165 0.01627 D6 -3.13888 -0.00002 0.00175 -0.00100 0.00070 -3.13818 D7 -3.12451 -0.00002 0.00582 -0.00349 0.00234 -3.12218 D8 0.00517 -0.00001 0.00265 -0.00124 0.00138 0.00656 D9 -0.00443 0.00001 -0.00264 0.00179 -0.00084 -0.00528 D10 3.13495 0.00003 -0.00215 0.00201 -0.00015 3.13479 D11 3.13818 -0.00001 -0.00254 0.00152 -0.00101 3.13717 D12 -0.00563 0.00002 -0.00205 0.00174 -0.00032 -0.00595 D13 -0.00796 -0.00001 -0.00074 -0.00186 -0.00263 -0.01058 D14 -3.13748 -0.00000 0.00010 0.00019 0.00025 -3.13723 D15 3.13584 -0.00003 -0.00123 -0.00208 -0.00331 3.13253 D16 0.00632 -0.00002 -0.00039 -0.00002 -0.00044 0.00588 D17 0.02296 0.00000 0.00600 -0.00055 0.00545 0.02842 D18 3.13188 -0.00017 -0.01797 -0.00395 -0.02204 3.10984 D19 -3.13075 -0.00001 0.00514 -0.00262 0.00255 -3.12820 D20 -0.02183 -0.00018 -0.01883 -0.00601 -0.02494 -0.04678 D21 -0.02631 0.00001 -0.00810 0.00310 -0.00499 -0.03130 D22 3.12714 0.00001 -0.00495 0.00088 -0.00405 3.12309 D23 -3.13535 0.00015 0.01570 0.00644 0.02202 -3.11333 D24 0.01809 0.00015 0.01885 0.00421 0.02297 0.04105 D25 0.92737 -0.00044 -0.13943 -0.03895 -0.17779 0.74957 D26 3.03875 -0.00039 -0.10250 -0.04826 -0.15202 2.88673 D27 -1.25131 -0.00024 -0.12532 -0.04034 -0.16500 -1.41632 D28 -2.24784 -0.00059 -0.16406 -0.04236 -0.20583 -2.45368 D29 -0.13646 -0.00054 -0.12714 -0.05168 -0.18006 -0.31652 D30 1.85666 -0.00039 -0.14996 -0.04376 -0.19304 1.66362 D31 -3.13993 0.00045 0.00279 -0.01676 -0.01343 3.12983 D32 1.05089 0.00047 -0.00005 -0.01377 -0.01326 1.03764 D33 -1.05336 0.00011 0.00470 -0.02691 -0.02168 -1.07504 D34 1.06165 0.00003 -0.02093 -0.01620 -0.03723 1.02441 D35 -1.03072 0.00005 -0.02377 -0.01322 -0.03706 -1.06777 D36 -3.13497 -0.00031 -0.01902 -0.02635 -0.04548 3.10274 D37 -1.15921 -0.00036 -0.12823 0.01834 -0.11035 -1.26956 D38 3.03161 -0.00034 -0.13107 0.02132 -0.11017 2.92144 D39 0.92736 -0.00070 -0.12632 0.00819 -0.11859 0.80876 D40 -1.51129 0.00065 0.13366 -0.01852 0.11513 -1.39616 D41 1.55400 0.00071 0.12474 -0.02506 0.09967 1.65367 D42 2.64153 -0.00023 0.17159 -0.03135 0.14157 2.78310 D43 -0.57636 -0.00017 0.16267 -0.03790 0.12611 -0.45026 D44 0.42771 0.00005 0.07250 0.00393 0.07509 0.50280 D45 -2.79018 0.00011 0.06357 -0.00261 0.05963 -2.73056 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.671099 0.001800 NO RMS Displacement 0.142698 0.001200 NO Predicted change in Energy=-5.023218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123568 0.310790 -0.021835 2 6 0 0.114936 0.171690 1.363931 3 6 0 1.300875 -0.108403 2.031837 4 6 0 2.487924 -0.255255 1.321180 5 6 0 2.510405 -0.137094 -0.075978 6 6 0 1.308623 0.167434 -0.729596 7 1 0 1.307421 0.280417 -1.808129 8 6 0 3.820954 -0.256011 -0.869699 9 6 0 4.750857 -1.382212 -0.424808 10 1 0 5.648923 -1.402507 -1.046654 11 1 0 4.263314 -2.357365 -0.506185 12 1 0 3.541907 -0.392555 -1.917242 13 1 0 3.401646 -0.477334 1.857181 14 1 0 1.305517 -0.212204 3.110506 15 1 0 -0.810194 0.281989 1.916956 16 1 0 -0.796372 0.528607 -0.551654 17 1 0 5.084803 -1.261115 0.607936 18 5 0 4.201933 1.223036 -0.559588 19 1 0 3.713772 2.108880 -1.188814 20 1 0 4.909023 1.484840 0.366043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392757 0.000000 3 C 2.404026 1.389605 0.000000 4 C 2.777459 2.411469 1.391289 0.000000 5 C 2.429099 2.811931 2.430364 1.402326 0.000000 6 C 1.387744 2.409931 2.775186 2.403144 1.401511 7 H 2.143194 3.390548 3.859607 3.387198 2.149845 8 C 3.835467 4.348173 3.845971 2.564551 1.536774 9 C 4.943728 5.206339 4.422677 3.072356 2.586818 10 H 5.874963 6.238112 5.482457 4.112753 3.520480 11 H 4.948853 5.206006 4.502825 3.303050 2.861359 12 H 3.971436 4.777928 4.549526 3.408388 2.125914 13 H 3.859746 3.386295 2.140060 1.082360 2.155732 14 H 3.388523 2.148344 1.083662 2.145140 3.407503 15 H 2.152127 1.083451 2.149933 3.394284 3.895355 16 H 1.083717 2.151125 3.388016 3.861159 3.406494 17 H 5.242266 5.227241 4.204088 2.874761 2.891140 18 B 4.213601 4.637758 4.111490 2.942866 2.223758 19 H 4.181451 4.818800 4.594672 3.659496 2.780449 20 H 4.942613 5.069854 4.281591 3.130804 2.929065 6 7 8 9 10 6 C 0.000000 7 H 1.084435 0.000000 8 C 2.551615 2.736102 0.000000 9 C 3.787251 4.066345 1.526753 0.000000 10 H 4.626386 4.718127 2.165003 1.092532 0.000000 11 H 3.892907 4.170163 2.177961 1.093273 1.767420 12 H 2.590684 2.336177 1.092638 2.160634 2.493480 13 H 3.389379 4.288877 2.767793 2.801187 3.786616 14 H 3.858824 4.943243 4.708649 5.073237 6.128946 15 H 3.392160 4.284922 5.431613 6.259290 7.303472 16 H 2.143155 2.462981 4.694303 5.868481 6.746559 17 H 4.253149 4.741551 2.188824 1.092128 1.753822 18 B 3.084548 3.290225 1.558490 2.665858 3.037185 19 H 3.124873 3.085020 2.388730 3.721152 4.011840 20 H 3.987337 4.375979 2.396145 2.978330 3.298475 11 12 13 14 15 11 H 0.000000 12 H 2.524280 0.000000 13 H 3.140460 3.777980 0.000000 14 H 5.141083 5.505653 2.456598 0.000000 15 H 6.211142 5.839252 4.280157 2.478916 0.000000 16 H 5.825061 4.640477 4.943457 4.286976 2.480937 17 H 1.765751 3.084064 2.237844 4.652534 6.232631 18 B 3.581326 2.211106 3.061452 4.890678 5.669237 19 H 4.551410 2.611000 4.007993 5.447135 5.783563 20 H 3.992526 3.256840 2.888910 4.837074 6.046620 16 17 18 19 20 16 H 0.000000 17 H 6.255876 0.000000 18 B 5.046320 2.883328 0.000000 19 H 4.821269 4.057697 1.191195 0.000000 20 H 5.857310 2.762187 1.193864 2.058065 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 2.030268 -1.002418 -0.274422 2 6 0 2.519920 0.274786 -0.012199 3 6 0 1.629094 1.317200 0.213196 4 6 0 0.257352 1.088645 0.171114 5 6 0 -0.252063 -0.187219 -0.110284 6 6 0 0.661890 -1.230221 -0.312942 7 1 0 0.288750 -2.228263 -0.514628 8 6 0 -1.763888 -0.462856 -0.119318 9 6 0 -2.615289 0.603295 -0.804456 10 1 0 -3.671050 0.323666 -0.776094 11 1 0 -2.328879 0.729756 -1.851939 12 1 0 -1.903827 -1.427788 -0.612453 13 1 0 -0.422123 1.913006 0.345033 14 1 0 2.000371 2.313153 0.424281 15 1 0 3.588122 0.453636 0.016521 16 1 0 2.717126 -1.821628 -0.452082 17 1 0 -2.533450 1.576748 -0.316156 18 5 0 -1.800207 -0.594858 1.433147 19 1 0 -1.455809 -1.609592 1.953390 20 1 0 -2.081903 0.344317 2.114256 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3644473 1.1834432 1.0469662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.0129152290 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395867/Gau-41478.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996818 -0.078269 -0.013786 -0.006112 Ang= -9.14 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) = -336.404439739 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 0.000267773 -0.000212356 -0.000420609 2 6 0.000117569 -0.000089438 0.000248351 3 6 -0.000258115 0.000063309 0.000028257 4 6 -0.000093590 -0.000152086 -0.000645384 5 6 0.002126158 -0.001282221 0.001254648 6 6 -0.000851042 0.000221424 -0.000373659 7 1 0.000067536 0.000023619 0.000080752 8 6 -0.004675058 0.000965868 -0.001009593 9 6 0.001097526 -0.000603807 0.001329764 10 1 -0.000136763 0.000137717 -0.000349675 11 1 0.000188546 -0.000434737 -0.000139996 12 1 0.000103615 -0.000514407 -0.000008994 13 1 0.000078641 0.000039269 0.000017924 14 1 -0.000001604 -0.000048193 -0.000014674 15 1 0.000021872 0.000042968 0.000021283 16 1 0.000050288 0.000082808 0.000014551 17 1 0.000038079 0.000411066 -0.000324148 18 5 0.001266760 0.001500825 0.000609828 19 1 0.001097354 0.000107892 -0.000743067 20 1 -0.000505545 -0.000259521 0.000424440 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675058 RMS 0.000858140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054726 RMS 0.000529792 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.53D-04 DEPred=-5.02D-04 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 2.0628D+00 1.7054D+00 Trust test= 5.03D-01 RLast= 5.68D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.00353 0.00688 0.01474 0.02121 Eigenvalues --- 0.02159 0.02167 0.02191 0.02204 0.02210 Eigenvalues --- 0.02211 0.02216 0.02591 0.03724 0.04179 Eigenvalues --- 0.05335 0.05519 0.06644 0.11080 0.14071 Eigenvalues --- 0.15963 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16044 0.16110 0.17194 Eigenvalues --- 0.21992 0.22002 0.23523 0.24591 0.25161 Eigenvalues --- 0.25274 0.26259 0.28329 0.31271 0.34333 Eigenvalues --- 0.34497 0.34614 0.35185 0.35391 0.35512 Eigenvalues --- 0.35520 0.35535 0.35580 0.42379 0.42417 Eigenvalues --- 0.46219 0.46604 0.47105 0.47302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.86315322D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46284 1.41308 -0.87592 Iteration 1 RMS(Cart)= 0.02031033 RMS(Int)= 0.00070632 Iteration 2 RMS(Cart)= 0.00018083 RMS(Int)= 0.00069327 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00069327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63193 0.00023 -0.00031 0.00061 0.00029 2.63222 R2 2.62246 -0.00040 -0.00010 -0.00036 -0.00046 2.62199 R3 2.04793 -0.00003 0.00009 -0.00015 -0.00006 2.04786 R4 2.62597 -0.00012 0.00015 -0.00027 -0.00014 2.62584 R5 2.04743 -0.00000 0.00005 -0.00005 -0.00000 2.04743 R6 2.62915 0.00015 -0.00036 0.00046 0.00009 2.62925 R7 2.04783 -0.00001 -0.00003 -0.00000 -0.00003 2.04780 R8 2.65001 -0.00055 0.00115 -0.00166 -0.00050 2.64952 R9 2.04536 0.00007 -0.00080 0.00079 -0.00002 2.04535 R10 2.64847 0.00062 -0.00024 0.00083 0.00060 2.64908 R11 2.90408 -0.00129 0.00998 -0.01068 -0.00070 2.90338 R12 2.04929 -0.00008 0.00042 -0.00044 -0.00002 2.04927 R13 2.88515 0.00123 -0.01358 0.01617 0.00259 2.88773 R14 2.06479 0.00005 -0.00105 0.00060 -0.00044 2.06434 R15 2.94512 0.00179 -0.00982 0.00962 -0.00020 2.94492 R16 2.06459 0.00008 -0.00018 -0.00004 -0.00023 2.06436 R17 2.06599 0.00031 -0.00207 0.00271 0.00063 2.06662 R18 2.06382 -0.00025 0.00058 -0.00080 -0.00022 2.06360 R19 2.25103 0.00002 -0.00138 0.00150 0.00012 2.25115 R20 2.25608 -0.00003 0.00008 -0.00053 -0.00045 2.25563 A1 2.09720 -0.00003 -0.00034 0.00018 -0.00016 2.09704 A2 2.09584 0.00003 -0.00014 0.00027 0.00013 2.09597 A3 2.09015 0.00000 0.00048 -0.00045 0.00003 2.09018 A4 2.08641 0.00002 0.00004 0.00011 0.00013 2.08655 A5 2.09785 0.00001 -0.00056 0.00057 0.00001 2.09787 A6 2.09892 -0.00003 0.00052 -0.00067 -0.00015 2.09877 A7 2.09893 0.00001 0.00007 -0.00000 0.00007 2.09900 A8 2.09600 0.00000 0.00011 -0.00008 0.00003 2.09604 A9 2.08825 -0.00001 -0.00019 0.00008 -0.00010 2.08815 A10 2.11028 -0.00000 0.00029 -0.00052 -0.00021 2.11007 A11 2.08171 0.00003 -0.00019 0.00007 -0.00014 2.08157 A12 2.09110 -0.00002 -0.00008 0.00044 0.00034 2.09145 A13 2.05919 0.00005 -0.00107 0.00138 0.00024 2.05943 A14 2.11968 0.00042 0.00051 0.00108 0.00145 2.12113 A15 2.10273 -0.00047 0.00083 -0.00250 -0.00180 2.10094 A16 2.11396 -0.00006 0.00099 -0.00108 -0.00007 2.11388 A17 2.08923 0.00009 -0.00006 0.00013 0.00006 2.08929 A18 2.07993 -0.00003 -0.00094 0.00097 0.00002 2.07994 A19 2.01085 -0.00086 0.00544 -0.00374 0.00302 2.01388 A20 1.86194 0.00011 -0.00448 0.00696 0.00252 1.86446 A21 1.60306 0.00205 -0.04006 0.03702 -0.00202 1.60105 A22 1.92063 0.00042 0.00906 -0.00734 -0.00117 1.91945 A23 2.08653 -0.00205 0.01752 -0.02085 -0.00534 2.08119 A24 1.95174 0.00067 0.01164 -0.00322 0.00398 1.95572 A25 1.92677 -0.00058 0.00763 -0.01008 -0.00246 1.92432 A26 1.94405 0.00064 -0.00875 0.01137 0.00262 1.94667 A27 1.96059 -0.00039 0.00405 -0.00319 0.00088 1.96148 A28 1.88350 -0.00011 0.00215 -0.00277 -0.00065 1.88286 A29 1.86392 0.00031 -0.00169 0.00105 -0.00063 1.86329 A30 1.88142 0.00013 -0.00340 0.00346 0.00008 1.88150 A31 2.09493 0.00061 -0.00414 0.00408 -0.00008 2.09485 A32 2.10269 -0.00065 0.00211 -0.00378 -0.00169 2.10100 A33 2.08196 0.00007 0.00226 -0.00004 0.00220 2.08415 D1 0.00248 -0.00001 -0.00032 0.00042 0.00011 0.00259 D2 -3.13996 -0.00003 -0.00047 0.00040 -0.00007 -3.14003 D3 3.14092 0.00004 -0.00055 0.00114 0.00058 3.14151 D4 -0.00152 0.00002 -0.00071 0.00112 0.00041 -0.00111 D5 0.01627 -0.00000 0.00240 -0.00255 -0.00016 0.01612 D6 -3.13818 0.00001 0.00079 -0.00074 0.00003 -3.13815 D7 -3.12218 -0.00005 0.00264 -0.00327 -0.00063 -3.12281 D8 0.00656 -0.00005 0.00103 -0.00146 -0.00045 0.00611 D9 -0.00528 0.00001 -0.00131 0.00140 0.00010 -0.00518 D10 3.13479 0.00002 -0.00135 0.00175 0.00039 3.13518 D11 3.13717 0.00003 -0.00116 0.00142 0.00027 3.13744 D12 -0.00595 0.00004 -0.00120 0.00177 0.00056 -0.00539 D13 -0.01058 -0.00001 0.00092 -0.00116 -0.00026 -0.01084 D14 -3.13723 -0.00001 -0.00007 -0.00019 -0.00029 -3.13752 D15 3.13253 -0.00001 0.00095 -0.00150 -0.00055 3.13198 D16 0.00588 -0.00001 -0.00003 -0.00054 -0.00058 0.00530 D17 0.02842 -0.00000 0.00108 -0.00087 0.00021 0.02863 D18 3.10984 0.00008 -0.00018 -0.00159 -0.00184 3.10801 D19 -3.12820 -0.00000 0.00207 -0.00184 0.00024 -3.12796 D20 -0.04678 0.00008 0.00081 -0.00256 -0.00181 -0.04859 D21 -0.03130 0.00000 -0.00274 0.00272 -0.00001 -0.03131 D22 3.12309 -0.00000 -0.00114 0.00092 -0.00019 3.12290 D23 -3.11333 -0.00011 -0.00133 0.00331 0.00190 -3.11143 D24 0.04105 -0.00012 0.00027 0.00151 0.00172 0.04277 D25 0.74957 -0.00066 0.00226 -0.03288 -0.03004 0.71954 D26 2.88673 -0.00059 0.01311 -0.03954 -0.02766 2.85907 D27 -1.41632 0.00083 0.00482 -0.02918 -0.02372 -1.44004 D28 -2.45368 -0.00055 0.00084 -0.03348 -0.03206 -2.48573 D29 -0.31652 -0.00049 0.01169 -0.04014 -0.02968 -0.34620 D30 1.66362 0.00093 0.00340 -0.02978 -0.02574 1.63788 D31 3.12983 -0.00030 0.00908 -0.01988 -0.01028 3.11955 D32 1.03764 -0.00019 0.00709 -0.01713 -0.00955 1.02809 D33 -1.07504 -0.00055 0.01479 -0.02747 -0.01216 -1.08720 D34 1.02441 -0.00016 0.00601 -0.02077 -0.01482 1.00960 D35 -1.06777 -0.00005 0.00401 -0.01802 -0.01409 -1.08186 D36 3.10274 -0.00041 0.01171 -0.02836 -0.01670 3.08603 D37 -1.26956 0.00040 -0.02649 0.01259 -0.01433 -1.28389 D38 2.92144 0.00051 -0.02848 0.01535 -0.01360 2.90784 D39 0.80876 0.00015 -0.02078 0.00501 -0.01621 0.79255 D40 -1.39616 -0.00136 0.02755 -0.04456 -0.01706 -1.41322 D41 1.65367 -0.00092 0.02988 -0.04122 -0.01138 1.64229 D42 2.78310 -0.00095 0.03872 -0.05736 -0.01738 2.76571 D43 -0.45026 -0.00051 0.04105 -0.05402 -0.01170 -0.46196 D44 0.50280 -0.00024 0.00815 -0.02144 -0.01451 0.48829 D45 -2.73056 0.00020 0.01049 -0.01810 -0.00883 -2.73939 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.066645 0.001800 NO RMS Displacement 0.020305 0.001200 NO Predicted change in Energy=-8.481867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126166 0.328708 -0.019011 2 6 0 0.114902 0.174649 1.365308 3 6 0 1.297234 -0.124505 2.031189 4 6 0 2.483594 -0.275439 1.320141 5 6 0 2.508459 -0.142565 -0.075391 6 6 0 1.310238 0.181061 -0.727053 7 1 0 1.311368 0.305731 -1.804287 8 6 0 3.817404 -0.263081 -0.870800 9 6 0 4.761004 -1.375270 -0.414939 10 1 0 5.650512 -1.399955 -1.048606 11 1 0 4.281543 -2.356577 -0.470918 12 1 0 3.539295 -0.414769 -1.916262 13 1 0 3.394431 -0.512181 1.854757 14 1 0 1.299699 -0.240383 3.108620 15 1 0 -0.809536 0.288340 1.918801 16 1 0 -0.790877 0.561978 -0.547203 17 1 0 5.108617 -1.231528 0.610238 18 5 0 4.189863 1.220695 -0.573732 19 1 0 3.708466 2.097218 -1.221080 20 1 0 4.887454 1.493502 0.355617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392911 0.000000 3 C 2.404189 1.389532 0.000000 4 C 2.777731 2.411498 1.391338 0.000000 5 C 2.429115 2.811646 2.430035 1.402063 0.000000 6 C 1.387498 2.409740 2.775146 2.403364 1.401831 7 H 2.142999 3.390435 3.859556 3.387317 2.150134 8 C 3.834188 4.347449 3.846037 2.565038 1.536404 9 C 4.953991 5.211314 4.421047 3.067039 2.590138 10 H 5.879349 6.240941 5.482968 4.111552 3.521459 11 H 4.968111 5.209580 4.488739 3.282018 2.863933 12 H 3.975144 4.779392 4.549006 3.407083 2.127328 13 H 3.860008 3.386238 2.140013 1.082352 2.155698 14 H 3.388675 2.148285 1.083647 2.145109 3.407138 15 H 2.152274 1.083451 2.149780 3.394253 3.895070 16 H 1.083683 2.151316 3.388152 3.861399 3.406554 17 H 5.258813 5.242582 4.215595 2.882501 2.901164 18 B 4.197261 4.632429 4.118553 2.955762 2.221249 19 H 4.171987 4.826943 4.618154 3.686138 2.787337 20 H 4.915990 5.053326 4.279623 3.136559 2.919264 6 7 8 9 10 6 C 0.000000 7 H 1.084425 0.000000 8 C 2.550256 2.734074 0.000000 9 C 3.798337 4.081181 1.528121 0.000000 10 H 4.630441 4.723197 2.164344 1.092413 0.000000 11 H 3.915847 4.205673 2.181297 1.093608 1.767180 12 H 2.595751 2.344209 1.092403 2.160811 2.486092 13 H 3.389718 4.289141 2.769407 2.786390 3.782534 14 H 3.858770 4.943179 4.709048 5.067945 6.128352 15 H 3.391975 4.284848 5.430885 6.264572 7.306714 16 H 2.142926 2.462795 4.692728 5.881650 6.752191 17 H 4.267486 4.755228 2.190570 1.092010 1.753220 18 B 3.065385 3.261466 1.558386 2.662790 3.037566 19 H 3.109214 3.048874 2.388634 3.716971 4.003937 20 H 3.961205 4.343314 2.394721 2.973147 3.305480 11 12 13 14 15 11 H 0.000000 12 H 2.531910 0.000000 13 H 3.097988 3.775057 0.000000 14 H 5.116909 5.504147 2.456409 0.000000 15 H 6.214936 5.840753 4.279986 2.478728 0.000000 16 H 5.852625 4.645293 4.943687 4.287113 2.481210 17 H 1.765980 3.084326 2.237124 4.661774 6.248750 18 B 3.579923 2.213678 3.087577 4.903826 5.663568 19 H 4.552740 2.611891 4.045782 5.478396 5.791652 20 H 3.984143 3.258905 2.915356 4.843280 6.029234 16 17 18 19 20 16 H 0.000000 17 H 6.273785 0.000000 18 B 5.024181 2.873899 0.000000 19 H 4.801579 4.049037 1.191258 0.000000 20 H 5.824626 2.745822 1.193627 2.059237 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 2.030990 -0.998744 -0.279707 2 6 0 2.520061 0.276339 -0.005528 3 6 0 1.628866 1.317371 0.224307 4 6 0 0.257133 1.089911 0.174981 5 6 0 -0.251465 -0.183253 -0.118549 6 6 0 0.662908 -1.225435 -0.325692 7 1 0 0.290033 -2.221654 -0.536614 8 6 0 -1.762493 -0.460911 -0.134019 9 6 0 -2.622099 0.627652 -0.775316 10 1 0 -3.674647 0.335560 -0.761461 11 1 0 -2.336209 0.803817 -1.816091 12 1 0 -1.904703 -1.407366 -0.660653 13 1 0 -0.422473 1.913316 0.352815 14 1 0 1.999716 2.311540 0.444281 15 1 0 3.588195 0.454532 0.029136 16 1 0 2.718159 -1.816991 -0.460377 17 1 0 -2.552409 1.579302 -0.244288 18 5 0 -1.792984 -0.642024 1.413506 19 1 0 -1.461418 -1.678067 1.899072 20 1 0 -2.062742 0.278554 2.123796 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3679599 1.1859722 1.0443353 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.0173991087 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395867/Gau-41478.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999953 -0.009713 -0.000521 -0.000333 Ang= -1.12 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) = -336.404530069 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.000105163 -0.000206511 -0.000161349 2 6 0.000001050 -0.000047723 0.000064212 3 6 -0.000077174 -0.000036915 -0.000011987 4 6 -0.000215533 -0.000089080 -0.000420695 5 6 0.002127045 -0.001193154 0.000979139 6 6 -0.000658279 0.000128086 -0.000366558 7 1 0.000092281 0.000019656 0.000082230 8 6 -0.003766073 0.000168137 -0.000491130 9 6 0.000574161 -0.000469150 0.001122799 10 1 -0.000074797 0.000110822 -0.000358801 11 1 0.000119103 -0.000192635 -0.000194098 12 1 -0.000009713 -0.000336434 -0.000056391 13 1 0.000083744 0.000070048 -0.000023517 14 1 -0.000006249 -0.000041385 -0.000003537 15 1 0.000012748 0.000047634 0.000009591 16 1 0.000027117 0.000075974 0.000021974 17 1 -0.000037668 0.000473973 -0.000226789 18 5 0.001260771 0.001524509 0.000031529 19 1 0.000964120 0.000200152 -0.000458394 20 1 -0.000521818 -0.000206003 0.000461773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003766073 RMS 0.000711457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002000926 RMS 0.000480913 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -9.03D-05 DEPred=-8.48D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 2.8680D+00 2.6432D-01 Trust test= 1.06D+00 RLast= 8.81D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00174 0.00309 0.00685 0.01482 0.02129 Eigenvalues --- 0.02159 0.02168 0.02187 0.02203 0.02210 Eigenvalues --- 0.02211 0.02216 0.02543 0.03874 0.04167 Eigenvalues --- 0.05271 0.05528 0.06427 0.10936 0.14153 Eigenvalues --- 0.15928 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16059 0.16385 0.17011 Eigenvalues --- 0.21992 0.22004 0.23524 0.24491 0.25160 Eigenvalues --- 0.25285 0.26258 0.28735 0.30745 0.34333 Eigenvalues --- 0.34499 0.34613 0.35156 0.35387 0.35512 Eigenvalues --- 0.35521 0.35536 0.35580 0.42369 0.42430 Eigenvalues --- 0.46135 0.46606 0.47195 0.47421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.49467009D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.75240 -2.00000 0.19659 0.05101 Iteration 1 RMS(Cart)= 0.04041278 RMS(Int)= 0.00131665 Iteration 2 RMS(Cart)= 0.00159539 RMS(Int)= 0.00008637 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00008635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 0.00006 -0.00002 -0.00066 -0.00069 2.63153 R2 2.62199 -0.00018 -0.00001 0.00073 0.00072 2.62271 R3 2.04786 -0.00002 -0.00004 0.00001 -0.00003 2.04783 R4 2.62584 -0.00001 0.00012 0.00064 0.00076 2.62660 R5 2.04743 -0.00000 -0.00001 0.00001 0.00000 2.04743 R6 2.62925 0.00006 -0.00004 -0.00047 -0.00051 2.62874 R7 2.04780 0.00000 0.00000 0.00005 0.00006 2.04785 R8 2.64952 -0.00043 -0.00094 -0.00061 -0.00156 2.64796 R9 2.04535 0.00004 0.00029 -0.00001 0.00027 2.04562 R10 2.64908 0.00053 0.00015 0.00065 0.00080 2.64988 R11 2.90338 -0.00128 -0.00443 -0.00537 -0.00981 2.89358 R12 2.04927 -0.00008 -0.00005 -0.00018 -0.00023 2.04904 R13 2.88773 0.00052 0.00728 0.00027 0.00755 2.89528 R14 2.06434 0.00010 0.00006 0.00016 0.00022 2.06456 R15 2.94492 0.00186 0.00362 0.00599 0.00962 2.95454 R16 2.06436 0.00014 0.00004 0.00048 0.00052 2.06488 R17 2.06662 0.00013 0.00069 -0.00013 0.00057 2.06719 R18 2.06360 -0.00016 -0.00049 -0.00003 -0.00052 2.06308 R19 2.25115 0.00001 0.00042 0.00038 0.00080 2.25195 R20 2.25563 0.00001 -0.00030 -0.00035 -0.00065 2.25498 A1 2.09704 -0.00003 -0.00007 -0.00019 -0.00026 2.09678 A2 2.09597 0.00001 0.00016 -0.00010 0.00007 2.09603 A3 2.09018 0.00002 -0.00009 0.00029 0.00019 2.09037 A4 2.08655 0.00000 -0.00012 -0.00017 -0.00029 2.08626 A5 2.09787 0.00000 0.00022 -0.00001 0.00021 2.09808 A6 2.09877 -0.00001 -0.00010 0.00018 0.00008 2.09885 A7 2.09900 0.00004 0.00010 0.00038 0.00048 2.09948 A8 2.09604 -0.00002 -0.00004 -0.00019 -0.00023 2.09580 A9 2.08815 -0.00002 -0.00006 -0.00019 -0.00025 2.08790 A10 2.11007 0.00003 -0.00004 0.00004 -0.00001 2.11006 A11 2.08157 0.00005 -0.00006 0.00053 0.00047 2.08205 A12 2.09145 -0.00008 0.00011 -0.00058 -0.00047 2.09098 A13 2.05943 -0.00002 0.00027 -0.00016 0.00011 2.05954 A14 2.12113 0.00040 0.00134 0.00293 0.00428 2.12541 A15 2.10094 -0.00037 -0.00149 -0.00221 -0.00369 2.09725 A16 2.11388 -0.00002 -0.00010 0.00010 0.00000 2.11388 A17 2.08929 0.00010 -0.00000 0.00060 0.00059 2.08988 A18 2.07994 -0.00007 0.00011 -0.00071 -0.00060 2.07934 A19 2.01388 -0.00106 -0.00214 -0.00468 -0.00657 2.00731 A20 1.86446 0.00010 0.00439 0.00115 0.00532 1.86978 A21 1.60105 0.00200 0.02816 0.01471 0.04271 1.64376 A22 1.91945 0.00049 -0.00453 -0.00091 -0.00515 1.91430 A23 2.08119 -0.00172 -0.02007 -0.00992 -0.02990 2.05129 A24 1.95572 0.00044 -0.00027 0.00251 0.00229 1.95801 A25 1.92432 -0.00045 -0.00220 -0.00250 -0.00472 1.91960 A26 1.94667 0.00038 0.00225 0.00099 0.00325 1.94992 A27 1.96148 -0.00050 -0.00121 -0.00344 -0.00465 1.95683 A28 1.88286 -0.00003 -0.00106 -0.00026 -0.00132 1.88153 A29 1.86329 0.00035 0.00076 0.00206 0.00280 1.86608 A30 1.88150 0.00028 0.00143 0.00340 0.00487 1.88637 A31 2.09485 0.00078 0.00321 0.00673 0.00992 2.10477 A32 2.10100 -0.00069 -0.00254 -0.00652 -0.00908 2.09192 A33 2.08415 -0.00007 0.00038 -0.00043 -0.00007 2.08409 D1 0.00259 -0.00001 -0.00016 0.00000 -0.00016 0.00243 D2 -3.14003 -0.00003 -0.00051 -0.00035 -0.00086 -3.14089 D3 3.14151 0.00004 0.00088 0.00030 0.00119 -3.14049 D4 -0.00111 0.00001 0.00053 -0.00005 0.00049 -0.00062 D5 0.01612 -0.00000 -0.00088 -0.00146 -0.00233 0.01379 D6 -3.13815 -0.00001 -0.00020 -0.00259 -0.00276 -3.14092 D7 -3.12281 -0.00005 -0.00192 -0.00176 -0.00367 -3.12648 D8 0.00611 -0.00005 -0.00123 -0.00289 -0.00411 0.00200 D9 -0.00518 0.00002 0.00048 0.00183 0.00231 -0.00287 D10 3.13518 0.00001 0.00080 0.00084 0.00164 3.13682 D11 3.13744 0.00004 0.00083 0.00218 0.00301 3.14044 D12 -0.00539 0.00003 0.00115 0.00119 0.00234 -0.00305 D13 -0.01084 -0.00002 0.00022 -0.00226 -0.00202 -0.01287 D14 -3.13752 -0.00001 -0.00057 -0.00123 -0.00178 -3.13929 D15 3.13198 -0.00002 -0.00009 -0.00127 -0.00136 3.13062 D16 0.00530 -0.00001 -0.00089 -0.00024 -0.00111 0.00419 D17 0.02863 0.00001 -0.00121 0.00080 -0.00042 0.02821 D18 3.10801 0.00013 0.00294 0.01118 0.01419 3.12219 D19 -3.12796 0.00000 -0.00042 -0.00022 -0.00066 -3.12862 D20 -0.04859 0.00012 0.00373 0.01016 0.01395 -0.03464 D21 -0.03131 -0.00000 0.00154 0.00105 0.00258 -0.02872 D22 3.12290 0.00000 0.00086 0.00216 0.00301 3.12590 D23 -3.11143 -0.00015 -0.00274 -0.00939 -0.01207 -3.12350 D24 0.04277 -0.00014 -0.00341 -0.00828 -0.01165 0.03112 D25 0.71954 -0.00051 -0.00318 -0.01754 -0.02073 0.69881 D26 2.85907 -0.00050 -0.00683 -0.02094 -0.02770 2.83138 D27 -1.44004 0.00068 0.00417 -0.01304 -0.00893 -1.44897 D28 -2.48573 -0.00037 0.00117 -0.00683 -0.00568 -2.49141 D29 -0.34620 -0.00036 -0.00248 -0.01024 -0.01264 -0.35884 D30 1.63788 0.00081 0.00852 -0.00234 0.00612 1.64400 D31 3.11955 -0.00034 -0.01480 -0.01400 -0.02890 3.09065 D32 1.02809 -0.00024 -0.01344 -0.01266 -0.02620 1.00189 D33 -1.08720 -0.00053 -0.01613 -0.01533 -0.03153 -1.11873 D34 1.00960 -0.00010 -0.01594 -0.01150 -0.02733 0.98226 D35 -1.08186 -0.00001 -0.01458 -0.01015 -0.02463 -1.10649 D36 3.08603 -0.00029 -0.01727 -0.01282 -0.02996 3.05607 D37 -1.28389 0.00038 0.00720 -0.00461 0.00257 -1.28133 D38 2.90784 0.00048 0.00855 -0.00326 0.00526 2.91310 D39 0.79255 0.00019 0.00587 -0.00593 -0.00007 0.79248 D40 -1.41322 -0.00121 -0.06361 -0.03029 -0.09420 -1.50742 D41 1.64229 -0.00098 -0.04948 -0.03335 -0.08314 1.55916 D42 2.76571 -0.00064 -0.07220 -0.03085 -0.10308 2.66264 D43 -0.46196 -0.00041 -0.05807 -0.03392 -0.09201 -0.55397 D44 0.48829 -0.00014 -0.04684 -0.02215 -0.06867 0.41962 D45 -2.73939 0.00009 -0.03271 -0.02522 -0.05760 -2.79699 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.274715 0.001800 NO RMS Displacement 0.040288 0.001200 NO Predicted change in Energy=-2.881017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114377 0.321574 -0.010747 2 6 0 0.103071 0.152453 1.371447 3 6 0 1.287236 -0.146990 2.034777 4 6 0 2.475367 -0.280467 1.323722 5 6 0 2.500755 -0.132033 -0.069402 6 6 0 1.300327 0.188739 -0.719322 7 1 0 1.301893 0.322397 -1.795357 8 6 0 3.801077 -0.249929 -0.869327 9 6 0 4.749132 -1.360115 -0.404501 10 1 0 5.621999 -1.404687 -1.060312 11 1 0 4.264993 -2.340842 -0.424934 12 1 0 3.523078 -0.416383 -1.912691 13 1 0 3.387800 -0.516037 1.856425 14 1 0 1.289421 -0.276074 3.110736 15 1 0 -0.822182 0.255230 1.925714 16 1 0 -0.803418 0.556215 -0.536985 17 1 0 5.120509 -1.186595 0.607357 18 5 0 4.233636 1.228590 -0.602254 19 1 0 3.853838 2.108910 -1.309988 20 1 0 4.886926 1.491674 0.361032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392548 0.000000 3 C 2.404021 1.389935 0.000000 4 C 2.778045 2.411946 1.391068 0.000000 5 C 2.429815 2.811737 2.429079 1.401240 0.000000 6 C 1.387877 2.409576 2.774518 2.403103 1.402255 7 H 2.143601 3.390383 3.858817 3.386612 2.150046 8 C 3.828254 4.342606 3.842371 2.562792 1.531214 9 C 4.946117 5.198820 4.405278 3.053261 2.583733 10 H 5.866469 6.228699 5.472801 4.104727 3.513362 11 H 4.948496 5.173499 4.441869 3.241250 2.849171 12 H 3.972558 4.775520 4.544676 3.404489 2.126903 13 H 3.860468 3.386964 2.140181 1.082497 2.154789 14 H 3.388446 2.148531 1.083676 2.144739 3.406077 15 H 2.152075 1.083453 2.150191 3.394583 3.895173 16 H 1.083666 2.151014 3.388111 3.861696 3.407327 17 H 5.264787 5.248959 4.220461 2.886352 2.904000 18 B 4.259208 4.702672 4.186577 3.012996 2.266738 19 H 4.343521 5.008600 4.781631 3.813888 2.896846 20 H 4.927939 5.069489 4.294696 3.143704 2.918135 6 7 8 9 10 6 C 0.000000 7 H 1.084305 0.000000 8 C 2.543360 2.725988 0.000000 9 C 3.793721 4.080292 1.532117 0.000000 10 H 4.618671 4.710247 2.164647 1.092689 0.000000 11 H 3.908285 4.213177 2.187377 1.093908 1.766793 12 H 2.594403 2.343764 1.092520 2.160666 2.471591 13 H 3.389502 4.288296 2.769717 2.770826 3.780039 14 H 3.858176 4.942476 4.706379 5.049915 6.119039 15 H 3.392003 4.285157 5.426045 6.251303 7.293774 16 H 2.143368 2.463839 4.686330 5.875431 6.738322 17 H 4.271465 4.757302 2.190625 1.091736 1.755043 18 B 3.114369 3.292385 1.563475 2.646929 3.011896 19 H 3.249056 3.152719 2.400227 3.695347 3.941332 20 H 3.965917 4.343925 2.392913 2.955964 3.308996 11 12 13 14 15 11 H 0.000000 12 H 2.543109 0.000000 13 H 3.050242 3.772859 0.000000 14 H 5.061448 5.499431 2.456435 0.000000 15 H 6.176122 5.836584 4.280608 2.478997 0.000000 16 H 5.839031 4.642961 4.944132 4.287021 2.481095 17 H 1.769130 3.081502 2.238772 4.666176 6.255598 18 B 3.573971 2.219926 3.131176 4.971791 5.735795 19 H 4.555509 2.617204 4.139288 5.639786 5.980892 20 H 3.961404 3.266585 2.917958 4.860849 6.047391 16 17 18 19 20 16 H 0.000000 17 H 6.280113 0.000000 18 B 5.082150 2.843030 0.000000 19 H 4.969751 4.017589 1.191679 0.000000 20 H 5.836226 2.699696 1.193282 2.059262 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 2.035392 -1.003618 -0.276890 2 6 0 2.527813 0.267591 0.007253 3 6 0 1.638889 1.310139 0.241407 4 6 0 0.266766 1.087377 0.189194 5 6 0 -0.245219 -0.181292 -0.113831 6 6 0 0.666265 -1.225098 -0.328268 7 1 0 0.289845 -2.217620 -0.549456 8 6 0 -1.751290 -0.454971 -0.152153 9 6 0 -2.596008 0.657585 -0.781480 10 1 0 -3.645923 0.356558 -0.813575 11 1 0 -2.279332 0.876358 -1.805438 12 1 0 -1.895348 -1.384967 -0.707090 13 1 0 -0.410923 1.911444 0.372088 14 1 0 2.012393 2.301928 0.467689 15 1 0 3.596398 0.441985 0.047018 16 1 0 2.720267 -1.823242 -0.459907 17 1 0 -2.548717 1.584627 -0.206812 18 5 0 -1.868286 -0.665120 1.392711 19 1 0 -1.665227 -1.735146 1.876353 20 1 0 -2.087660 0.267403 2.104186 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3599731 1.1802676 1.0376796 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4865878345 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395867/Gau-41478.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999962 -0.006585 0.004909 0.003019 Ang= -1.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.404763790 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004189 0.000075531 0.000101331 2 6 -0.000089125 0.000005315 -0.000060238 3 6 0.000125127 0.000089310 -0.000067142 4 6 -0.000168507 -0.000063042 0.000051991 5 6 0.000164413 -0.000262091 -0.000164696 6 6 0.000088298 0.000288914 0.000028654 7 1 0.000009745 -0.000028391 -0.000033119 8 6 0.000145621 -0.000271616 0.000547490 9 6 0.000110509 -0.000048841 0.000033595 10 1 0.000060619 -0.000049166 0.000047948 11 1 -0.000030835 0.000117159 -0.000033294 12 1 -0.000056127 0.000080594 0.000053308 13 1 -0.000058651 0.000071546 0.000033674 14 1 -0.000012305 -0.000020095 0.000002509 15 1 0.000002185 -0.000040567 0.000002928 16 1 -0.000012266 -0.000005969 -0.000008076 17 1 0.000044647 -0.000028123 -0.000134331 18 5 -0.000046478 0.000086453 -0.000841028 19 1 -0.000218586 0.000147526 0.000287451 20 1 -0.000054095 -0.000144449 0.000151046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841028 RMS 0.000168503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465021 RMS 0.000131224 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.34D-04 DEPred=-2.88D-04 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 2.8680D+00 6.9303D-01 Trust test= 8.11D-01 RLast= 2.31D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00304 0.00718 0.01511 0.02131 Eigenvalues --- 0.02158 0.02168 0.02189 0.02203 0.02210 Eigenvalues --- 0.02211 0.02216 0.02673 0.03914 0.04261 Eigenvalues --- 0.05260 0.05571 0.06511 0.10810 0.14340 Eigenvalues --- 0.15950 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16127 0.16406 0.17046 Eigenvalues --- 0.21993 0.22007 0.23533 0.24515 0.25156 Eigenvalues --- 0.25285 0.26227 0.28712 0.30704 0.34335 Eigenvalues --- 0.34499 0.34614 0.35152 0.35387 0.35513 Eigenvalues --- 0.35521 0.35538 0.35580 0.42371 0.42429 Eigenvalues --- 0.46130 0.46606 0.47195 0.47432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.09011354D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86795 1.00523 -0.80601 -0.10666 0.03949 Iteration 1 RMS(Cart)= 0.02268679 RMS(Int)= 0.00013970 Iteration 2 RMS(Cart)= 0.00020923 RMS(Int)= 0.00002864 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63153 -0.00009 0.00044 -0.00042 0.00002 2.63156 R2 2.62271 0.00005 -0.00062 0.00037 -0.00025 2.62246 R3 2.04783 0.00001 -0.00007 0.00007 0.00000 2.04783 R4 2.62660 0.00003 -0.00028 0.00020 -0.00009 2.62651 R5 2.04743 -0.00000 -0.00000 -0.00000 -0.00001 2.04742 R6 2.62874 -0.00006 0.00020 -0.00022 -0.00002 2.62872 R7 2.04785 0.00001 -0.00004 0.00004 -0.00000 2.04785 R8 2.64796 0.00006 -0.00028 0.00023 -0.00005 2.64791 R9 2.04562 -0.00005 -0.00006 -0.00017 -0.00023 2.04540 R10 2.64988 0.00003 0.00058 0.00004 0.00062 2.65049 R11 2.89358 -0.00009 0.00064 -0.00045 0.00019 2.89377 R12 2.04904 0.00003 -0.00001 0.00005 0.00004 2.04908 R13 2.89528 0.00010 0.00157 -0.00218 -0.00061 2.89467 R14 2.06456 -0.00005 -0.00049 0.00020 -0.00029 2.06428 R15 2.95454 -0.00007 -0.00152 0.00103 -0.00049 2.95405 R16 2.06488 0.00002 -0.00032 0.00032 0.00000 2.06489 R17 2.06719 -0.00009 0.00066 -0.00078 -0.00013 2.06706 R18 2.06308 -0.00011 -0.00014 -0.00013 -0.00028 2.06280 R19 2.25195 0.00001 0.00004 -0.00018 -0.00014 2.25181 R20 2.25498 0.00006 -0.00038 0.00044 0.00006 2.25504 A1 2.09678 -0.00000 -0.00012 -0.00001 -0.00013 2.09665 A2 2.09603 0.00000 0.00012 -0.00010 0.00003 2.09606 A3 2.09037 0.00000 -0.00000 0.00010 0.00010 2.09047 A4 2.08626 -0.00004 0.00020 -0.00029 -0.00008 2.08618 A5 2.09808 0.00003 -0.00002 0.00010 0.00009 2.09816 A6 2.09885 0.00001 -0.00019 0.00018 -0.00001 2.09884 A7 2.09948 0.00007 -0.00000 0.00024 0.00024 2.09972 A8 2.09580 -0.00004 0.00007 -0.00020 -0.00013 2.09567 A9 2.08790 -0.00002 -0.00007 -0.00004 -0.00010 2.08780 A10 2.11006 0.00001 -0.00025 0.00025 0.00000 2.11007 A11 2.08205 -0.00007 -0.00020 -0.00011 -0.00031 2.08174 A12 2.09098 0.00005 0.00044 -0.00012 0.00032 2.09130 A13 2.05954 -0.00010 0.00027 -0.00069 -0.00041 2.05913 A14 2.12541 0.00041 0.00086 0.00124 0.00212 2.12753 A15 2.09725 -0.00032 -0.00138 -0.00065 -0.00202 2.09523 A16 2.11388 0.00007 -0.00012 0.00042 0.00030 2.11418 A17 2.08988 -0.00002 -0.00001 0.00010 0.00009 2.08997 A18 2.07934 -0.00005 0.00013 -0.00053 -0.00040 2.07895 A19 2.00731 0.00042 0.00436 -0.00016 0.00414 2.01145 A20 1.86978 -0.00014 0.00175 -0.00196 -0.00023 1.86956 A21 1.64376 -0.00042 -0.01011 -0.00044 -0.01059 1.63317 A22 1.91430 -0.00008 -0.00045 0.00103 0.00069 1.91500 A23 2.05129 0.00025 -0.00001 0.00270 0.00276 2.05405 A24 1.95801 -0.00008 0.00366 -0.00186 0.00194 1.95995 A25 1.91960 0.00013 -0.00226 0.00162 -0.00063 1.91897 A26 1.94992 -0.00015 0.00270 -0.00261 0.00008 1.95000 A27 1.95683 0.00008 0.00159 -0.00054 0.00104 1.95787 A28 1.88153 0.00001 -0.00052 0.00037 -0.00013 1.88140 A29 1.86608 -0.00010 -0.00112 0.00020 -0.00093 1.86516 A30 1.88637 0.00004 -0.00058 0.00110 0.00050 1.88687 A31 2.10477 0.00034 -0.00167 0.00297 0.00128 2.10605 A32 2.09192 -0.00038 -0.00046 -0.00245 -0.00293 2.08899 A33 2.08409 0.00002 0.00234 -0.00109 0.00123 2.08532 D1 0.00243 0.00003 0.00019 0.00127 0.00145 0.00388 D2 -3.14089 0.00002 0.00014 0.00053 0.00067 -3.14022 D3 -3.14049 0.00001 0.00041 0.00077 0.00118 -3.13931 D4 -0.00062 0.00000 0.00036 0.00004 0.00040 -0.00023 D5 0.01379 0.00001 0.00013 0.00061 0.00074 0.01453 D6 -3.14092 -0.00001 0.00038 -0.00048 -0.00010 -3.14102 D7 -3.12648 0.00003 -0.00009 0.00110 0.00101 -3.12547 D8 0.00200 0.00001 0.00016 0.00001 0.00017 0.00217 D9 -0.00287 -0.00004 -0.00020 -0.00122 -0.00142 -0.00429 D10 3.13682 -0.00002 0.00017 -0.00118 -0.00101 3.13581 D11 3.14044 -0.00003 -0.00015 -0.00048 -0.00063 3.13981 D12 -0.00305 -0.00001 0.00022 -0.00045 -0.00023 -0.00328 D13 -0.01287 -0.00000 -0.00011 -0.00070 -0.00082 -0.01368 D14 -3.13929 -0.00004 -0.00000 -0.00167 -0.00168 -3.14098 D15 3.13062 -0.00002 -0.00049 -0.00074 -0.00122 3.12939 D16 0.00419 -0.00005 -0.00037 -0.00171 -0.00209 0.00210 D17 0.02821 0.00004 0.00043 0.00249 0.00292 0.03113 D18 3.12219 -0.00009 -0.00442 0.00017 -0.00425 3.11794 D19 -3.12862 0.00007 0.00031 0.00347 0.00378 -3.12484 D20 -0.03464 -0.00005 -0.00453 0.00115 -0.00339 -0.03803 D21 -0.02872 -0.00004 -0.00044 -0.00245 -0.00289 -0.03162 D22 3.12590 -0.00003 -0.00069 -0.00138 -0.00206 3.12384 D23 -3.12350 0.00006 0.00426 -0.00022 0.00402 -3.11948 D24 0.03112 0.00008 0.00401 0.00085 0.00486 0.03598 D25 0.69881 0.00002 -0.03123 0.00248 -0.02877 0.67004 D26 2.83138 0.00010 -0.02761 0.00225 -0.02531 2.80607 D27 -1.44897 -0.00018 -0.02684 -0.00035 -0.02721 -1.47618 D28 -2.49141 -0.00010 -0.03612 0.00011 -0.03604 -2.52745 D29 -0.35884 -0.00003 -0.03251 -0.00013 -0.03258 -0.39142 D30 1.64400 -0.00031 -0.03173 -0.00272 -0.03448 1.60951 D31 3.09065 0.00003 -0.00615 -0.00242 -0.00859 3.08205 D32 1.00189 0.00004 -0.00576 -0.00228 -0.00806 0.99383 D33 -1.11873 0.00004 -0.00805 -0.00143 -0.00951 -1.12824 D34 0.98226 -0.00002 -0.01120 -0.00054 -0.01172 0.97055 D35 -1.10649 -0.00001 -0.01082 -0.00039 -0.01118 -1.11767 D36 3.05607 -0.00001 -0.01311 0.00045 -0.01263 3.04344 D37 -1.28133 -0.00005 -0.01640 -0.00129 -0.01769 -1.29902 D38 2.91310 -0.00004 -0.01602 -0.00114 -0.01716 2.89594 D39 0.79248 -0.00005 -0.01831 -0.00030 -0.01861 0.77387 D40 -1.50742 0.00047 0.00125 0.00503 0.00627 -1.50115 D41 1.55916 0.00016 0.00397 -0.00387 0.00010 1.55926 D42 2.66264 0.00014 0.00277 0.00444 0.00713 2.66977 D43 -0.55397 -0.00016 0.00550 -0.00446 0.00096 -0.55301 D44 0.41962 0.00010 -0.00074 0.00224 0.00157 0.42119 D45 -2.79699 -0.00020 0.00199 -0.00666 -0.00460 -2.80158 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.075442 0.001800 NO RMS Displacement 0.022698 0.001200 NO Predicted change in Energy=-2.028405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121562 0.343747 -0.009286 2 6 0 0.105585 0.159384 1.370923 3 6 0 1.284885 -0.161292 2.032900 4 6 0 2.472524 -0.302477 1.322529 5 6 0 2.502052 -0.141541 -0.069099 6 6 0 1.306886 0.203183 -0.717155 7 1 0 1.312329 0.348667 -1.791663 8 6 0 3.801590 -0.261669 -0.870160 9 6 0 4.762839 -1.355841 -0.395630 10 1 0 5.628491 -1.405636 -1.060566 11 1 0 4.286177 -2.340359 -0.393070 12 1 0 3.522365 -0.442195 -1.910694 13 1 0 3.381048 -0.553066 1.854815 14 1 0 1.283588 -0.301436 3.107475 15 1 0 -0.819289 0.267526 1.924796 16 1 0 -0.792170 0.596067 -0.534417 17 1 0 5.145270 -1.161409 0.608118 18 5 0 4.210925 1.225326 -0.615352 19 1 0 3.813916 2.095371 -1.326218 20 1 0 4.859265 1.503280 0.347143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392559 0.000000 3 C 2.403936 1.389890 0.000000 4 C 2.778194 2.412065 1.391060 0.000000 5 C 2.430188 2.811987 2.429050 1.401215 0.000000 6 C 1.387743 2.409380 2.774190 2.403064 1.402580 7 H 2.143552 3.390281 3.858509 3.386478 2.150109 8 C 3.827563 4.342831 3.843389 2.564365 1.531316 9 C 4.957753 5.206402 4.406911 3.050768 2.586949 10 H 5.872972 6.234092 5.475841 4.105634 3.515048 11 H 4.969480 5.180514 4.431864 3.222666 2.850063 12 H 3.974735 4.775488 4.542814 3.402267 2.126711 13 H 3.860492 3.386797 2.139884 1.082377 2.154863 14 H 3.388328 2.148408 1.083676 2.144668 3.406001 15 H 2.152135 1.083450 2.150144 3.394652 3.895415 16 H 1.083667 2.151041 3.388048 3.861847 3.407709 17 H 5.280561 5.265433 4.234715 2.896846 2.912963 18 B 4.226984 4.683517 4.183021 3.018544 2.255431 19 H 4.293714 4.977382 4.772023 3.816395 2.881859 20 H 4.890541 5.044963 4.288213 3.147804 2.904333 6 7 8 9 10 6 C 0.000000 7 H 1.084325 0.000000 8 C 2.542252 2.723618 0.000000 9 C 3.804937 4.093931 1.531794 0.000000 10 H 4.624121 4.716072 2.163904 1.092691 0.000000 11 H 3.930752 4.246256 2.187097 1.093841 1.766654 12 H 2.597959 2.350296 1.092368 2.160774 2.467124 13 H 3.389556 4.288300 2.772590 2.760125 3.778534 14 H 3.857846 4.942166 4.707812 5.048633 6.121274 15 H 3.391853 4.285142 5.426264 6.259381 7.299707 16 H 2.143313 2.463897 4.685196 5.889595 6.746001 17 H 4.283883 4.767674 2.190962 1.091589 1.754325 18 B 3.080354 3.248707 1.563213 2.648644 3.021534 19 H 3.199458 3.086349 2.400786 3.698285 3.952252 20 H 3.929679 4.299811 2.390721 2.955602 3.321918 11 12 13 14 15 11 H 0.000000 12 H 2.547473 0.000000 13 H 3.011089 3.769790 0.000000 14 H 5.042475 5.496722 2.455975 0.000000 15 H 6.183797 5.836492 4.280316 2.478818 0.000000 16 H 5.867894 4.646218 4.944157 4.286917 2.481210 17 H 1.769276 3.081477 2.244284 4.679629 6.273074 18 B 3.573399 2.220958 3.154853 4.975916 5.716011 19 H 4.557356 2.620278 4.161798 5.639581 5.947831 20 H 3.955996 3.266497 2.947331 4.864350 6.021798 16 17 18 19 20 16 H 0.000000 17 H 6.296610 0.000000 18 B 5.043162 2.840138 0.000000 19 H 4.908247 4.015069 1.191606 0.000000 20 H 5.791278 2.692671 1.193315 2.059967 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 2.033651 -0.999941 -0.282313 2 6 0 2.526517 0.269137 0.010512 3 6 0 1.637899 1.310969 0.248711 4 6 0 0.265689 1.090341 0.190334 5 6 0 -0.246863 -0.175310 -0.124023 6 6 0 0.664565 -1.219309 -0.339887 7 1 0 0.287570 -2.210089 -0.567900 8 6 0 -1.752558 -0.451263 -0.164776 9 6 0 -2.608291 0.678229 -0.746464 10 1 0 -3.655124 0.368090 -0.790386 11 1 0 -2.295042 0.942394 -1.760653 12 1 0 -1.896781 -1.362036 -0.750403 13 1 0 -0.411243 1.913770 0.378129 14 1 0 2.011786 2.300833 0.482656 15 1 0 3.595137 0.442265 0.054564 16 1 0 2.718212 -1.819342 -0.467488 17 1 0 -2.570854 1.580915 -0.133828 18 5 0 -1.845075 -0.714295 1.373369 19 1 0 -1.624802 -1.797208 1.819131 20 1 0 -2.057131 0.194769 2.116764 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3641055 1.1847631 1.0362282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6215487367 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395867/Gau-41478.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999955 -0.009342 -0.001632 -0.000797 Ang= -1.09 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) = -336.404785506 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.000084197 0.000003725 0.000132082 2 6 -0.000087921 0.000067347 -0.000121172 3 6 0.000173870 -0.000035285 -0.000037760 4 6 -0.000160814 -0.000059574 0.000088022 5 6 0.000174692 0.000064421 -0.000070025 6 6 0.000060797 0.000000997 -0.000049536 7 1 -0.000002989 -0.000017764 -0.000011330 8 6 0.000081274 -0.000230517 0.000296579 9 6 -0.000039583 0.000057166 -0.000033750 10 1 0.000001564 -0.000017177 0.000027855 11 1 -0.000015028 0.000038032 -0.000024602 12 1 -0.000038409 0.000052272 -0.000032214 13 1 0.000025262 -0.000010741 0.000014453 14 1 -0.000000784 -0.000010939 0.000003833 15 1 0.000002795 -0.000020529 0.000000652 16 1 0.000003663 0.000011409 -0.000008551 17 1 -0.000019969 0.000021220 0.000036433 18 5 -0.000073817 0.000035586 -0.000418501 19 1 -0.000031191 0.000086405 0.000163179 20 1 0.000030785 -0.000036057 0.000044355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418501 RMS 0.000096182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228521 RMS 0.000049814 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 6 7 8 9 DE= -2.17D-05 DEPred=-2.03D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 2.8680D+00 2.6440D-01 Trust test= 1.07D+00 RLast= 8.81D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00280 0.00679 0.01605 0.02131 Eigenvalues --- 0.02157 0.02169 0.02192 0.02203 0.02210 Eigenvalues --- 0.02213 0.02215 0.02662 0.03829 0.04236 Eigenvalues --- 0.05268 0.05576 0.06341 0.10904 0.14738 Eigenvalues --- 0.15682 0.15956 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16039 0.16211 0.17123 Eigenvalues --- 0.21986 0.22002 0.23545 0.24424 0.25143 Eigenvalues --- 0.25288 0.26221 0.28909 0.30664 0.34344 Eigenvalues --- 0.34503 0.34651 0.35181 0.35386 0.35519 Eigenvalues --- 0.35522 0.35540 0.35580 0.42377 0.42415 Eigenvalues --- 0.46130 0.46619 0.47195 0.47428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.96562022D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73930 0.27052 0.09314 0.00767 -0.21740 RFO-DIIS coefs: 0.10677 Iteration 1 RMS(Cart)= 0.00343051 RMS(Int)= 0.00006987 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00006980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63156 -0.00009 0.00014 -0.00030 -0.00015 2.63141 R2 2.62246 0.00008 -0.00009 0.00022 0.00012 2.62258 R3 2.04783 0.00000 -0.00003 0.00004 0.00001 2.04784 R4 2.62651 0.00010 -0.00006 0.00023 0.00017 2.62668 R5 2.04742 -0.00000 -0.00000 -0.00001 -0.00001 2.04741 R6 2.62872 -0.00010 0.00009 -0.00027 -0.00018 2.62854 R7 2.04785 0.00001 -0.00001 0.00002 0.00001 2.04786 R8 2.64791 0.00004 -0.00019 0.00018 -0.00002 2.64790 R9 2.04540 0.00003 0.00011 -0.00004 0.00008 2.04547 R10 2.65049 0.00003 0.00009 0.00001 0.00009 2.65059 R11 2.89377 -0.00012 -0.00101 0.00035 -0.00066 2.89310 R12 2.04908 0.00001 -0.00007 0.00009 0.00002 2.04910 R13 2.89467 -0.00011 0.00184 -0.00161 0.00022 2.89489 R14 2.06428 0.00003 0.00003 0.00007 0.00010 2.06438 R15 2.95405 0.00003 0.00085 -0.00042 0.00043 2.95447 R16 2.06489 -0.00002 -0.00006 0.00006 -0.00001 2.06488 R17 2.06706 -0.00003 0.00044 -0.00051 -0.00007 2.06699 R18 2.06280 0.00003 -0.00002 0.00001 -0.00001 2.06280 R19 2.25181 -0.00002 0.00020 -0.00029 -0.00009 2.25172 R20 2.25504 0.00004 -0.00016 0.00032 0.00016 2.25520 A1 2.09665 -0.00001 0.00002 -0.00007 -0.00005 2.09660 A2 2.09606 0.00002 0.00004 0.00004 0.00008 2.09614 A3 2.09047 -0.00000 -0.00006 0.00003 -0.00003 2.09044 A4 2.08618 -0.00000 0.00008 -0.00014 -0.00005 2.08613 A5 2.09816 0.00001 0.00002 0.00005 0.00007 2.09824 A6 2.09884 -0.00000 -0.00011 0.00008 -0.00002 2.09882 A7 2.09972 0.00003 -0.00006 0.00016 0.00010 2.09982 A8 2.09567 -0.00001 0.00004 -0.00009 -0.00005 2.09562 A9 2.08780 -0.00002 0.00002 -0.00007 -0.00005 2.08775 A10 2.11007 0.00000 -0.00011 0.00013 0.00001 2.11008 A11 2.08174 -0.00000 0.00007 -0.00009 -0.00002 2.08171 A12 2.09130 -0.00000 0.00004 -0.00003 0.00001 2.09131 A13 2.05913 -0.00002 0.00030 -0.00038 -0.00008 2.05905 A14 2.12753 0.00008 -0.00023 0.00075 0.00053 2.12806 A15 2.09523 -0.00006 -0.00007 -0.00035 -0.00040 2.09482 A16 2.11418 0.00001 -0.00022 0.00030 0.00008 2.11427 A17 2.08997 -0.00000 0.00001 -0.00003 -0.00002 2.08996 A18 2.07895 -0.00000 0.00021 -0.00028 -0.00006 2.07888 A19 2.01145 -0.00003 -0.00034 -0.00000 -0.00047 2.01098 A20 1.86956 -0.00003 0.00096 -0.00097 -0.00001 1.86954 A21 1.63317 0.00001 0.00310 -0.00067 0.00234 1.63550 A22 1.91500 0.00006 -0.00114 0.00106 0.00021 1.91521 A23 2.05405 0.00006 -0.00213 0.00041 -0.00152 2.05253 A24 1.95995 -0.00008 -0.00043 -0.00025 -0.00024 1.95971 A25 1.91897 0.00006 -0.00148 0.00182 0.00035 1.91931 A26 1.95000 -0.00006 0.00181 -0.00221 -0.00040 1.94960 A27 1.95787 -0.00004 -0.00031 0.00004 -0.00029 1.95758 A28 1.88140 -0.00000 -0.00034 0.00031 -0.00001 1.88139 A29 1.86516 0.00000 0.00012 0.00004 0.00015 1.86531 A30 1.88687 0.00004 0.00016 0.00008 0.00023 1.88710 A31 2.10605 0.00023 -0.00024 0.00178 0.00154 2.10759 A32 2.08899 -0.00017 0.00015 -0.00139 -0.00123 2.08776 A33 2.08532 -0.00006 0.00017 -0.00050 -0.00032 2.08499 D1 0.00388 -0.00000 -0.00027 0.00025 -0.00002 0.00386 D2 -3.14022 0.00001 -0.00007 0.00052 0.00045 -3.13977 D3 -3.13931 -0.00001 -0.00014 0.00007 -0.00007 -3.13938 D4 -0.00023 0.00001 0.00007 0.00034 0.00041 0.00018 D5 0.01453 -0.00001 -0.00045 -0.00010 -0.00055 0.01398 D6 -3.14102 -0.00001 -0.00006 -0.00034 -0.00040 -3.14142 D7 -3.12547 -0.00001 -0.00058 0.00008 -0.00050 -3.12597 D8 0.00217 -0.00001 -0.00019 -0.00016 -0.00036 0.00182 D9 -0.00429 0.00001 0.00052 -0.00022 0.00030 -0.00399 D10 3.13581 0.00001 0.00048 -0.00004 0.00043 3.13624 D11 3.13981 -0.00000 0.00032 -0.00049 -0.00017 3.13964 D12 -0.00328 -0.00000 0.00027 -0.00031 -0.00004 -0.00332 D13 -0.01368 -0.00000 -0.00006 0.00005 -0.00002 -0.01370 D14 -3.14098 -0.00000 0.00041 -0.00063 -0.00022 -3.14119 D15 3.12939 -0.00000 -0.00002 -0.00013 -0.00015 3.12925 D16 0.00210 -0.00000 0.00046 -0.00081 -0.00035 0.00175 D17 0.03113 -0.00001 -0.00063 0.00009 -0.00054 0.03060 D18 3.11794 0.00000 0.00009 0.00046 0.00055 3.11849 D19 -3.12484 -0.00001 -0.00111 0.00077 -0.00033 -3.12517 D20 -0.03803 0.00000 -0.00039 0.00114 0.00075 -0.03728 D21 -0.03162 0.00002 0.00089 -0.00007 0.00082 -0.03080 D22 3.12384 0.00002 0.00050 0.00017 0.00067 3.12451 D23 -3.11948 0.00000 0.00018 -0.00046 -0.00028 -3.11975 D24 0.03598 -0.00000 -0.00020 -0.00022 -0.00042 0.03556 D25 0.67004 -0.00004 -0.00410 -0.00121 -0.00537 0.66467 D26 2.80607 -0.00000 -0.00498 -0.00056 -0.00542 2.80065 D27 -1.47618 -0.00009 -0.00347 -0.00128 -0.00482 -1.48100 D28 -2.52745 -0.00002 -0.00335 -0.00083 -0.00425 -2.53170 D29 -0.39142 0.00001 -0.00424 -0.00019 -0.00430 -0.39572 D30 1.60951 -0.00008 -0.00273 -0.00091 -0.00370 1.60581 D31 3.08205 -0.00001 -0.00082 0.00133 0.00045 3.08251 D32 0.99383 -0.00002 -0.00060 0.00114 0.00050 0.99433 D33 -1.12824 0.00001 -0.00186 0.00261 0.00069 -1.12755 D34 0.97055 0.00001 -0.00115 0.00178 0.00064 0.97118 D35 -1.11767 0.00000 -0.00094 0.00160 0.00068 -1.11699 D36 3.04344 0.00002 -0.00220 0.00306 0.00087 3.04431 D37 -1.29902 0.00001 0.00141 0.00072 0.00216 -1.29686 D38 2.89594 0.00001 0.00162 0.00054 0.00221 2.89815 D39 0.77387 0.00003 0.00036 0.00200 0.00240 0.77627 D40 -1.50115 0.00010 -0.00248 0.00019 -0.00229 -1.50344 D41 1.55926 0.00002 -0.00116 -0.00136 -0.00253 1.55673 D42 2.66977 0.00011 -0.00299 0.00047 -0.00265 2.66711 D43 -0.55301 0.00003 -0.00167 -0.00109 -0.00289 -0.55590 D44 0.42119 0.00005 -0.00018 -0.00124 -0.00128 0.41991 D45 -2.80158 -0.00003 0.00114 -0.00279 -0.00152 -2.80310 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.013642 0.001800 NO RMS Displacement 0.003430 0.001200 NO Predicted change in Energy=-2.470849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121608 0.345842 -0.008356 2 6 0 0.105184 0.158764 1.371402 3 6 0 1.284093 -0.164698 2.032909 4 6 0 2.471696 -0.305582 1.322603 5 6 0 2.501806 -0.141593 -0.068647 6 6 0 1.306967 0.205235 -0.716288 7 1 0 1.312722 0.352477 -1.790567 8 6 0 3.800623 -0.261871 -0.870184 9 6 0 4.763183 -1.354049 -0.393339 10 1 0 5.628973 -1.404613 -1.058028 11 1 0 4.287255 -2.338874 -0.388801 12 1 0 3.520855 -0.445130 -1.910150 13 1 0 3.379858 -0.558162 1.854650 14 1 0 1.282373 -0.307373 3.107157 15 1 0 -0.819687 0.266492 1.925350 16 1 0 -0.791702 0.600270 -0.533212 17 1 0 5.145133 -1.156890 0.610057 18 5 0 4.211813 1.225669 -0.620202 19 1 0 3.817533 2.094950 -1.333437 20 1 0 4.859549 1.504764 0.342475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392480 0.000000 3 C 2.403910 1.389980 0.000000 4 C 2.778259 2.412131 1.390964 0.000000 5 C 2.430344 2.812073 2.428970 1.401206 0.000000 6 C 1.387809 2.409334 2.774069 2.403042 1.402630 7 H 2.143613 3.390239 3.858401 3.386457 2.150124 8 C 3.827168 4.342570 3.843216 2.564425 1.530965 9 C 4.958030 5.205753 4.405144 3.048713 2.586367 10 H 5.873413 6.233660 5.474419 4.104105 3.514721 11 H 4.970418 5.179404 4.428397 3.218608 2.849275 12 H 3.974587 4.774943 4.541966 3.401603 2.126435 13 H 3.860598 3.386887 2.139818 1.082418 2.154897 14 H 3.388287 2.148465 1.083683 2.144557 3.405912 15 H 2.152104 1.083444 2.150206 3.394669 3.895495 16 H 1.083671 2.151020 3.388079 3.861915 3.407841 17 H 5.279815 5.264188 4.232798 2.894773 2.911811 18 B 4.228266 4.687129 4.188515 3.024439 2.257818 19 H 4.298265 4.984627 4.780858 3.824707 2.886685 20 H 4.890222 5.047217 4.292849 3.152753 2.904903 6 7 8 9 10 6 C 0.000000 7 H 1.084338 0.000000 8 C 2.541691 2.722899 0.000000 9 C 3.805403 4.095138 1.531912 0.000000 10 H 4.624731 4.717415 2.164257 1.092686 0.000000 11 H 3.932157 4.249254 2.186888 1.093804 1.766611 12 H 2.597996 2.350814 1.092421 2.161071 2.467971 13 H 3.389599 4.288348 2.773004 2.756896 3.776069 14 H 3.857734 4.942067 4.707748 5.046289 6.119284 15 H 3.391853 4.285161 5.425997 6.258667 7.299203 16 H 2.143358 2.463929 4.684687 5.890303 6.746856 17 H 4.283234 4.767447 2.190862 1.091586 1.754416 18 B 3.080365 3.246066 1.563440 2.647720 3.019672 19 H 3.202317 3.085329 2.401977 3.697787 3.950203 20 H 3.928180 4.296233 2.390160 2.953560 3.319321 11 12 13 14 15 11 H 0.000000 12 H 2.547182 0.000000 13 H 3.004559 3.769135 0.000000 14 H 5.037662 5.495739 2.455832 0.000000 15 H 6.182563 5.835904 4.280332 2.478840 0.000000 16 H 5.869858 4.646178 4.944266 4.286945 2.481274 17 H 1.769395 3.081611 2.241357 4.677403 6.271770 18 B 3.572843 2.221026 3.162135 4.982474 5.719778 19 H 4.557605 2.621568 4.170667 5.649519 5.955398 20 H 3.954217 3.266268 2.954966 4.870678 6.024329 16 17 18 19 20 16 H 0.000000 17 H 6.296085 0.000000 18 B 5.043199 2.839227 0.000000 19 H 4.911158 4.014243 1.191557 0.000000 20 H 5.789783 2.690271 1.193400 2.059806 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 2.033766 -0.999857 -0.282680 2 6 0 2.526917 0.268528 0.012282 3 6 0 1.638448 1.310470 0.251078 4 6 0 0.266270 1.090551 0.191531 5 6 0 -0.246663 -0.174484 -0.124642 6 6 0 0.664557 -1.218472 -0.341754 7 1 0 0.287281 -2.208686 -0.571809 8 6 0 -1.751980 -0.450218 -0.167602 9 6 0 -2.607078 0.683312 -0.742642 10 1 0 -3.654155 0.374338 -0.788767 11 1 0 -2.293234 0.953095 -1.755127 12 1 0 -1.895945 -1.357337 -0.759034 13 1 0 -0.410419 1.914072 0.380033 14 1 0 2.012579 2.299947 0.486301 15 1 0 3.595559 0.441285 0.057123 16 1 0 2.718059 -1.819363 -0.468409 17 1 0 -2.568892 1.582188 -0.124479 18 5 0 -1.848734 -0.722698 1.368867 19 1 0 -1.632599 -1.808286 1.809996 20 1 0 -2.059997 0.183257 2.116408 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3637966 1.1849652 1.0355534 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6019568948 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395867/Gau-41478.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001687 0.000219 0.000163 Ang= -0.20 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) = -336.404785860 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 -0.000059352 0.000005491 0.000098119 2 6 -0.000058385 0.000030922 -0.000080387 3 6 0.000101093 -0.000024694 -0.000024393 4 6 -0.000072869 -0.000015778 0.000071546 5 6 -0.000014173 0.000076746 -0.000082850 6 6 0.000089477 0.000029532 -0.000016962 7 1 -0.000006436 -0.000013234 -0.000005224 8 6 0.000253019 -0.000192630 0.000222286 9 6 -0.000082830 0.000071251 -0.000096620 10 1 -0.000003111 -0.000005245 0.000025076 11 1 -0.000004644 0.000004119 -0.000000269 12 1 -0.000007502 0.000029727 -0.000015203 13 1 -0.000008603 -0.000004826 0.000004360 14 1 -0.000003221 -0.000005076 0.000002088 15 1 0.000002436 -0.000007032 0.000002968 16 1 0.000002507 0.000001096 -0.000006511 17 1 -0.000004751 0.000003766 0.000021130 18 5 -0.000079700 -0.000027950 -0.000246056 19 1 -0.000077695 0.000055921 0.000120522 20 1 0.000034739 -0.000012101 0.000006381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253019 RMS 0.000074797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141565 RMS 0.000039863 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 6 7 8 9 10 DE= -3.54D-07 DEPred=-2.47D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.41D-02 DXMaxT set to 1.71D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00276 0.00705 0.01624 0.02120 Eigenvalues --- 0.02151 0.02174 0.02190 0.02203 0.02210 Eigenvalues --- 0.02214 0.02217 0.02452 0.03734 0.04219 Eigenvalues --- 0.05278 0.05588 0.06436 0.10254 0.14675 Eigenvalues --- 0.14831 0.15975 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16046 0.16379 0.17083 Eigenvalues --- 0.21974 0.22004 0.23527 0.24259 0.25105 Eigenvalues --- 0.25289 0.26150 0.28828 0.31184 0.34331 Eigenvalues --- 0.34501 0.34658 0.35167 0.35386 0.35519 Eigenvalues --- 0.35526 0.35567 0.35581 0.42387 0.42395 Eigenvalues --- 0.46169 0.46632 0.47178 0.47231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.14385012D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58089 -0.53390 -0.03945 -0.14735 0.20577 RFO-DIIS coefs: -0.09249 0.02653 Iteration 1 RMS(Cart)= 0.00663022 RMS(Int)= 0.00002386 Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00002093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63141 -0.00006 -0.00002 -0.00009 -0.00012 2.63129 R2 2.62258 0.00007 -0.00001 0.00007 0.00006 2.62264 R3 2.04784 0.00000 -0.00000 0.00000 -0.00000 2.04784 R4 2.62668 0.00006 0.00005 0.00005 0.00010 2.62678 R5 2.04741 -0.00000 -0.00001 0.00000 -0.00001 2.04741 R6 2.62854 -0.00006 -0.00007 -0.00005 -0.00013 2.62842 R7 2.04786 0.00000 0.00000 0.00000 0.00001 2.04787 R8 2.64790 0.00004 0.00001 0.00006 0.00007 2.64797 R9 2.04547 -0.00000 0.00002 -0.00006 -0.00004 2.04543 R10 2.65059 -0.00002 0.00018 -0.00006 0.00012 2.65070 R11 2.89310 0.00001 -0.00019 0.00039 0.00020 2.89330 R12 2.04910 0.00000 0.00000 0.00001 0.00001 2.04911 R13 2.89489 -0.00013 -0.00014 -0.00064 -0.00078 2.89412 R14 2.06438 0.00001 0.00000 0.00004 0.00004 2.06442 R15 2.95447 -0.00004 0.00002 -0.00015 -0.00014 2.95434 R16 2.06488 -0.00002 -0.00004 -0.00004 -0.00007 2.06480 R17 2.06699 -0.00000 0.00003 -0.00002 0.00000 2.06699 R18 2.06280 0.00002 0.00000 0.00002 0.00002 2.06282 R19 2.25172 -0.00001 -0.00005 -0.00007 -0.00013 2.25159 R20 2.25520 0.00002 0.00007 0.00009 0.00015 2.25535 A1 2.09660 -0.00000 -0.00004 0.00000 -0.00004 2.09657 A2 2.09614 0.00001 0.00005 0.00004 0.00008 2.09622 A3 2.09044 -0.00000 -0.00001 -0.00004 -0.00005 2.09040 A4 2.08613 -0.00001 0.00001 -0.00006 -0.00005 2.08608 A5 2.09824 0.00001 0.00003 0.00005 0.00009 2.09832 A6 2.09882 -0.00000 -0.00004 0.00001 -0.00004 2.09878 A7 2.09982 0.00002 0.00007 0.00004 0.00010 2.09992 A8 2.09562 -0.00001 -0.00003 -0.00004 -0.00007 2.09555 A9 2.08775 -0.00001 -0.00004 0.00000 -0.00003 2.08771 A10 2.11008 0.00000 -0.00003 0.00005 0.00001 2.11009 A11 2.08171 -0.00001 -0.00003 -0.00008 -0.00011 2.08161 A12 2.09131 0.00001 0.00006 0.00003 0.00009 2.09140 A13 2.05905 -0.00002 -0.00003 -0.00012 -0.00015 2.05891 A14 2.12806 0.00007 0.00043 0.00016 0.00060 2.12866 A15 2.09482 -0.00005 -0.00043 -0.00004 -0.00048 2.09435 A16 2.11427 0.00001 0.00003 0.00008 0.00011 2.11438 A17 2.08996 -0.00001 0.00001 -0.00006 -0.00005 2.08991 A18 2.07888 -0.00000 -0.00004 -0.00002 -0.00006 2.07882 A19 2.01098 0.00008 0.00055 0.00037 0.00084 2.01182 A20 1.86954 -0.00003 -0.00014 -0.00010 -0.00022 1.86932 A21 1.63550 -0.00012 -0.00255 -0.00005 -0.00261 1.63289 A22 1.91521 -0.00001 0.00035 -0.00001 0.00040 1.91561 A23 2.05253 0.00012 0.00096 -0.00000 0.00102 2.05355 A24 1.95971 -0.00005 0.00023 -0.00021 0.00015 1.95986 A25 1.91931 0.00003 -0.00020 0.00031 0.00011 1.91942 A26 1.94960 -0.00001 0.00020 -0.00019 0.00001 1.94961 A27 1.95758 -0.00001 0.00005 -0.00005 -0.00001 1.95757 A28 1.88139 -0.00000 -0.00003 0.00006 0.00003 1.88142 A29 1.86531 -0.00001 -0.00011 -0.00007 -0.00019 1.86512 A30 1.88710 0.00000 0.00009 -0.00004 0.00004 1.88714 A31 2.10759 0.00010 0.00061 0.00025 0.00086 2.10845 A32 2.08776 -0.00007 -0.00085 0.00004 -0.00081 2.08695 A33 2.08499 -0.00004 0.00009 -0.00026 -0.00017 2.08483 D1 0.00386 0.00000 0.00011 -0.00007 0.00005 0.00391 D2 -3.13977 0.00001 0.00038 -0.00016 0.00023 -3.13954 D3 -3.13938 -0.00000 -0.00001 0.00001 -0.00000 -3.13938 D4 0.00018 0.00000 0.00026 -0.00008 0.00018 0.00036 D5 0.01398 -0.00000 -0.00027 0.00016 -0.00011 0.01387 D6 -3.14142 -0.00001 -0.00025 -0.00010 -0.00035 3.14142 D7 -3.12597 -0.00000 -0.00015 0.00009 -0.00006 -3.12603 D8 0.00182 -0.00000 -0.00013 -0.00017 -0.00030 0.00152 D9 -0.00399 0.00000 0.00011 0.00003 0.00014 -0.00385 D10 3.13624 0.00000 0.00020 -0.00001 0.00019 3.13643 D11 3.13964 -0.00000 -0.00016 0.00013 -0.00003 3.13960 D12 -0.00332 -0.00000 -0.00008 0.00008 0.00001 -0.00331 D13 -0.01370 -0.00001 -0.00018 -0.00009 -0.00028 -0.01398 D14 -3.14119 -0.00000 -0.00016 0.00009 -0.00008 -3.14127 D15 3.12925 -0.00000 -0.00027 -0.00005 -0.00032 3.12892 D16 0.00175 -0.00000 -0.00025 0.00013 -0.00012 0.00163 D17 0.03060 0.00000 0.00003 0.00018 0.00021 0.03080 D18 3.11849 -0.00000 -0.00061 0.00024 -0.00038 3.11811 D19 -3.12517 -0.00000 0.00001 -0.00001 0.00001 -3.12516 D20 -0.03728 -0.00001 -0.00063 0.00005 -0.00058 -0.03786 D21 -0.03080 0.00000 0.00019 -0.00021 -0.00001 -0.03081 D22 3.12451 0.00001 0.00018 0.00005 0.00022 3.12473 D23 -3.11975 0.00000 0.00081 -0.00028 0.00052 -3.11923 D24 0.03556 0.00001 0.00079 -0.00002 0.00076 0.03632 D25 0.66467 0.00000 -0.00933 -0.00006 -0.00941 0.65526 D26 2.80065 0.00002 -0.00863 0.00010 -0.00850 2.79215 D27 -1.48100 -0.00009 -0.00917 -0.00017 -0.00935 -1.49035 D28 -2.53170 0.00000 -0.00998 0.00000 -0.01000 -2.54170 D29 -0.39572 0.00002 -0.00928 0.00016 -0.00909 -0.40481 D30 1.60581 -0.00009 -0.00982 -0.00011 -0.00994 1.59588 D31 3.08251 0.00002 0.00014 -0.00004 0.00009 3.08260 D32 0.99433 0.00001 0.00017 -0.00019 -0.00002 0.99431 D33 -1.12755 0.00002 -0.00011 0.00004 -0.00008 -1.12763 D34 0.97118 0.00001 -0.00035 -0.00016 -0.00052 0.97067 D35 -1.11699 -0.00000 -0.00031 -0.00031 -0.00063 -1.11763 D36 3.04431 0.00001 -0.00059 -0.00008 -0.00068 3.04363 D37 -1.29686 -0.00001 -0.00223 0.00016 -0.00205 -1.29891 D38 2.89815 -0.00002 -0.00220 0.00001 -0.00217 2.89598 D39 0.77627 -0.00001 -0.00248 0.00024 -0.00222 0.77405 D40 -1.50344 0.00014 0.00553 0.00008 0.00564 -1.49780 D41 1.55673 0.00007 0.00355 0.00043 0.00402 1.56075 D42 2.66711 0.00008 0.00631 -0.00033 0.00594 2.67305 D43 -0.55590 0.00001 0.00433 0.00002 0.00431 -0.55159 D44 0.41991 0.00004 0.00433 -0.00010 0.00423 0.42414 D45 -2.80310 -0.00003 0.00235 0.00025 0.00260 -2.80050 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.025384 0.001800 NO RMS Displacement 0.006631 0.001200 NO Predicted change in Energy=-2.441893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123712 0.352227 -0.007746 2 6 0 0.105866 0.160582 1.371306 3 6 0 1.283321 -0.169367 2.032310 4 6 0 2.470805 -0.311992 1.322284 5 6 0 2.502327 -0.143605 -0.068449 6 6 0 1.308979 0.209650 -0.715502 7 1 0 1.315766 0.360163 -1.789327 8 6 0 3.800930 -0.265074 -0.870354 9 6 0 4.766524 -1.352515 -0.390147 10 1 0 5.631683 -1.403806 -1.055538 11 1 0 4.293049 -2.338489 -0.380776 12 1 0 3.520573 -0.452789 -1.909391 13 1 0 3.377670 -0.569565 1.854108 14 1 0 1.280447 -0.315813 3.106053 15 1 0 -0.818896 0.269604 1.925178 16 1 0 -0.788345 0.611714 -0.532304 17 1 0 5.149268 -1.150058 0.611903 18 5 0 4.205981 1.224898 -0.625331 19 1 0 3.804100 2.091507 -1.337463 20 1 0 4.856075 1.508357 0.334579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392419 0.000000 3 C 2.403868 1.390033 0.000000 4 C 2.778312 2.412191 1.390898 0.000000 5 C 2.430503 2.812196 2.428956 1.401245 0.000000 6 C 1.387842 2.409285 2.773947 2.403024 1.402692 7 H 2.143615 3.390175 3.858285 3.386448 2.150146 8 C 3.827152 4.342778 3.843562 2.564975 1.531070 9 C 4.960653 5.207102 4.404638 3.047201 2.586801 10 H 5.875310 6.234704 5.474203 4.103321 3.515014 11 H 4.976192 5.181472 4.425668 3.213671 2.849869 12 H 3.975295 4.774873 4.541215 3.400818 2.126379 13 H 3.860628 3.386873 2.139676 1.082398 2.154969 14 H 3.388223 2.148474 1.083687 2.144480 3.405893 15 H 2.152100 1.083442 2.150230 3.394682 3.895614 16 H 1.083670 2.151014 3.388086 3.861966 3.407959 17 H 5.281765 5.265963 4.233775 2.895023 2.912408 18 B 4.219940 4.682977 4.189150 3.027553 2.255074 19 H 4.282347 4.974217 4.777159 3.824753 2.881100 20 H 4.883553 5.045373 4.296699 3.158916 2.903712 6 7 8 9 10 6 C 0.000000 7 H 1.084343 0.000000 8 C 2.541488 2.722402 0.000000 9 C 3.807996 4.098621 1.531502 0.000000 10 H 4.626514 4.719869 2.163946 1.092646 0.000000 11 H 3.938240 4.258045 2.186531 1.093806 1.766600 12 H 2.599105 2.352972 1.092445 2.161019 2.467850 13 H 3.389624 4.288409 2.773906 2.752927 3.773933 14 H 3.857617 4.941956 4.708207 5.044888 6.118482 15 H 3.391849 4.285152 5.426202 6.260105 7.300338 16 H 2.143358 2.463873 4.684493 5.893638 6.749285 17 H 4.284697 4.768900 2.190501 1.091598 1.754273 18 B 3.071072 3.233573 1.563368 2.648127 3.021223 19 H 3.186511 3.064888 2.402431 3.699318 3.954334 20 H 3.920613 4.285220 2.389613 2.952598 3.318838 11 12 13 14 15 11 H 0.000000 12 H 2.547400 0.000000 13 H 2.993613 3.768021 0.000000 14 H 5.032392 5.494688 2.455626 0.000000 15 H 6.184784 5.835817 4.280236 2.478793 0.000000 16 H 5.877688 4.647183 4.944295 4.286938 2.481369 17 H 1.769432 3.081518 2.240224 4.678089 6.273684 18 B 3.572831 2.221087 3.170775 4.985556 5.715512 19 H 4.558420 2.623153 4.177232 5.648791 5.944430 20 H 3.953095 3.265740 2.968571 4.877887 6.022443 16 17 18 19 20 16 H 0.000000 17 H 6.298276 0.000000 18 B 5.032687 2.839182 0.000000 19 H 4.891689 4.014629 1.191491 0.000000 20 H 5.780565 2.688874 1.193482 2.059718 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 2.033290 -0.998795 -0.284094 2 6 0 2.526614 0.268800 0.013673 3 6 0 1.638222 1.310664 0.253405 4 6 0 0.266073 1.091448 0.192186 5 6 0 -0.247134 -0.172768 -0.126975 6 6 0 0.664018 -1.216694 -0.345070 7 1 0 0.286605 -2.206274 -0.577642 8 6 0 -1.752460 -0.448774 -0.171591 9 6 0 -2.609522 0.689786 -0.732506 10 1 0 -3.656272 0.380163 -0.780711 11 1 0 -2.297347 0.971425 -1.742278 12 1 0 -1.896255 -1.349737 -0.772443 13 1 0 -0.410339 1.914974 0.381547 14 1 0 2.012524 2.299600 0.490642 15 1 0 3.595260 0.441172 0.059823 16 1 0 2.717382 -1.818293 -0.470591 17 1 0 -2.571710 1.581642 -0.104215 18 5 0 -1.843559 -0.737994 1.362088 19 1 0 -1.619496 -1.826334 1.792161 20 1 0 -2.057166 0.159616 2.119100 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3647035 1.1863287 1.0350437 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6397572252 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395867/Gau-41478.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002858 -0.000357 -0.000187 Ang= -0.33 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) = -336.404788105 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000030793 -0.000002082 0.000045826 2 6 -0.000022407 0.000008730 -0.000041130 3 6 0.000042380 -0.000014738 -0.000003383 4 6 -0.000015392 -0.000008027 0.000024982 5 6 -0.000039305 0.000060444 -0.000027710 6 6 0.000044138 -0.000016332 -0.000015423 7 1 -0.000004224 0.000000993 0.000003345 8 6 0.000082811 -0.000050302 0.000035515 9 6 -0.000052310 0.000037334 -0.000032698 10 1 -0.000002437 -0.000001674 0.000001931 11 1 0.000009237 -0.000008881 0.000004757 12 1 -0.000004243 0.000012780 -0.000013129 13 1 0.000004780 -0.000005642 -0.000000703 14 1 -0.000000864 -0.000001557 0.000000410 15 1 0.000001153 0.000000141 0.000001334 16 1 0.000002457 0.000000152 -0.000004063 17 1 -0.000000778 0.000001802 0.000025035 18 5 -0.000005462 -0.000037672 -0.000023780 19 1 -0.000020009 0.000009749 0.000028146 20 1 0.000011269 0.000014783 -0.000009263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082811 RMS 0.000025024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048832 RMS 0.000011507 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 6 7 8 9 10 11 DE= -2.24D-06 DEPred=-2.44D-06 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 2.8680D+00 7.8503D-02 Trust test= 9.19D-01 RLast= 2.62D-02 DXMaxT set to 1.71D+00 ITU= 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00175 0.00283 0.00688 0.01625 0.02134 Eigenvalues --- 0.02153 0.02173 0.02191 0.02204 0.02211 Eigenvalues --- 0.02213 0.02219 0.02525 0.03639 0.04196 Eigenvalues --- 0.05261 0.05593 0.06348 0.10214 0.14358 Eigenvalues --- 0.15065 0.15989 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16011 0.16073 0.16451 0.17094 Eigenvalues --- 0.21974 0.22003 0.23550 0.24414 0.25101 Eigenvalues --- 0.25291 0.26170 0.28488 0.31073 0.34323 Eigenvalues --- 0.34497 0.34666 0.35132 0.35388 0.35519 Eigenvalues --- 0.35526 0.35566 0.35581 0.42383 0.42400 Eigenvalues --- 0.46051 0.46620 0.46925 0.47216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.95486020D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.52296 -0.79556 0.17016 0.11137 -0.02668 RFO-DIIS coefs: 0.01775 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068498 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63129 -0.00003 -0.00003 -0.00002 -0.00006 2.63124 R2 2.62264 0.00003 0.00004 0.00003 0.00007 2.62271 R3 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R4 2.62678 0.00003 0.00002 0.00004 0.00006 2.62684 R5 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R6 2.62842 -0.00003 -0.00002 -0.00003 -0.00006 2.62836 R7 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R8 2.64797 0.00001 0.00004 -0.00001 0.00003 2.64800 R9 2.04543 0.00001 -0.00002 0.00003 0.00001 2.04545 R10 2.65070 -0.00002 -0.00003 -0.00003 -0.00006 2.65065 R11 2.89330 0.00001 0.00019 -0.00005 0.00014 2.89344 R12 2.04911 -0.00000 -0.00001 -0.00001 -0.00001 2.04910 R13 2.89412 -0.00005 -0.00038 0.00012 -0.00026 2.89386 R14 2.06442 0.00001 0.00004 0.00002 0.00005 2.06447 R15 2.95434 -0.00002 -0.00005 -0.00008 -0.00012 2.95421 R16 2.06480 -0.00000 -0.00003 0.00002 -0.00001 2.06479 R17 2.06699 0.00000 0.00003 -0.00001 0.00001 2.06701 R18 2.06282 0.00002 0.00004 0.00003 0.00008 2.06290 R19 2.25159 -0.00000 -0.00002 -0.00001 -0.00003 2.25156 R20 2.25535 0.00000 0.00003 -0.00001 0.00003 2.25538 A1 2.09657 -0.00000 0.00001 -0.00001 0.00000 2.09657 A2 2.09622 0.00001 0.00002 0.00002 0.00004 2.09626 A3 2.09040 -0.00000 -0.00003 -0.00002 -0.00004 2.09035 A4 2.08608 0.00000 -0.00001 0.00002 0.00001 2.08609 A5 2.09832 0.00000 0.00002 0.00000 0.00002 2.09834 A6 2.09878 -0.00000 -0.00001 -0.00002 -0.00003 2.09876 A7 2.09992 0.00000 0.00000 -0.00001 -0.00000 2.09992 A8 2.09555 -0.00000 -0.00001 0.00001 -0.00000 2.09554 A9 2.08771 -0.00000 0.00001 0.00000 0.00001 2.08772 A10 2.11009 -0.00000 0.00001 -0.00002 -0.00001 2.11008 A11 2.08161 0.00000 -0.00001 0.00003 0.00002 2.08163 A12 2.09140 -0.00000 0.00000 -0.00001 -0.00001 2.09139 A13 2.05891 0.00001 -0.00002 0.00005 0.00004 2.05895 A14 2.12866 -0.00002 -0.00004 -0.00012 -0.00016 2.12850 A15 2.09435 0.00002 0.00007 0.00008 0.00014 2.09449 A16 2.11438 -0.00001 0.00001 -0.00003 -0.00003 2.11435 A17 2.08991 -0.00000 -0.00003 -0.00000 -0.00003 2.08988 A18 2.07882 0.00001 0.00002 0.00004 0.00006 2.07888 A19 2.01182 -0.00000 0.00003 -0.00011 -0.00007 2.01175 A20 1.86932 -0.00000 -0.00009 -0.00001 -0.00009 1.86923 A21 1.63289 -0.00001 -0.00050 0.00011 -0.00040 1.63249 A22 1.91561 0.00001 0.00005 0.00019 0.00024 1.91585 A23 2.05355 0.00002 0.00049 -0.00020 0.00029 2.05384 A24 1.95986 -0.00001 -0.00010 0.00001 -0.00009 1.95976 A25 1.91942 0.00000 0.00003 0.00004 0.00006 1.91949 A26 1.94961 0.00002 0.00009 0.00006 0.00014 1.94975 A27 1.95757 -0.00001 -0.00009 0.00005 -0.00004 1.95754 A28 1.88142 -0.00001 0.00003 -0.00008 -0.00005 1.88137 A29 1.86512 0.00000 -0.00001 -0.00001 -0.00002 1.86511 A30 1.88714 -0.00001 -0.00005 -0.00007 -0.00012 1.88702 A31 2.10845 0.00000 -0.00001 -0.00007 -0.00008 2.10837 A32 2.08695 0.00002 0.00016 0.00009 0.00026 2.08720 A33 2.08483 -0.00002 -0.00017 -0.00004 -0.00020 2.08462 D1 0.00391 -0.00000 -0.00012 0.00006 -0.00006 0.00385 D2 -3.13954 -0.00000 -0.00008 0.00002 -0.00006 -3.13959 D3 -3.13938 -0.00000 -0.00010 0.00004 -0.00007 -3.13945 D4 0.00036 -0.00000 -0.00006 -0.00000 -0.00006 0.00029 D5 0.01387 -0.00000 -0.00000 -0.00005 -0.00005 0.01382 D6 3.14142 -0.00000 -0.00009 0.00007 -0.00002 3.14139 D7 -3.12603 -0.00000 -0.00002 -0.00002 -0.00004 -3.12608 D8 0.00152 -0.00000 -0.00011 0.00009 -0.00002 0.00150 D9 -0.00385 0.00000 0.00016 -0.00012 0.00004 -0.00381 D10 3.13643 0.00000 0.00009 -0.00002 0.00007 3.13650 D11 3.13960 0.00000 0.00012 -0.00008 0.00004 3.13964 D12 -0.00331 0.00000 0.00005 0.00002 0.00007 -0.00324 D13 -0.01398 -0.00000 -0.00007 0.00016 0.00009 -0.01389 D14 -3.14127 0.00000 0.00018 -0.00001 0.00017 -3.14110 D15 3.12892 0.00000 -0.00001 0.00006 0.00006 3.12898 D16 0.00163 0.00000 0.00025 -0.00010 0.00014 0.00177 D17 0.03080 -0.00000 -0.00005 -0.00014 -0.00019 0.03061 D18 3.11811 0.00001 0.00025 0.00005 0.00030 3.11841 D19 -3.12516 -0.00001 -0.00030 0.00003 -0.00028 -3.12544 D20 -0.03786 0.00000 -0.00000 0.00022 0.00021 -0.03765 D21 -0.03081 0.00000 0.00009 0.00008 0.00017 -0.03064 D22 3.12473 0.00000 0.00018 -0.00003 0.00015 3.12488 D23 -3.11923 -0.00000 -0.00020 -0.00009 -0.00030 -3.11952 D24 0.03632 -0.00000 -0.00012 -0.00020 -0.00032 0.03600 D25 0.65526 -0.00001 -0.00016 -0.00021 -0.00037 0.65488 D26 2.79215 0.00000 -0.00013 -0.00005 -0.00018 2.79197 D27 -1.49035 -0.00002 -0.00045 0.00000 -0.00045 -1.49080 D28 -2.54170 0.00000 0.00014 -0.00002 0.00012 -2.54158 D29 -0.40481 0.00001 0.00017 0.00014 0.00032 -0.40449 D30 1.59588 -0.00001 -0.00014 0.00019 0.00005 1.59593 D31 3.08260 0.00000 0.00073 -0.00003 0.00070 3.08330 D32 0.99431 0.00000 0.00061 0.00001 0.00062 0.99493 D33 -1.12763 0.00000 0.00068 0.00002 0.00070 -1.12693 D34 0.97067 0.00000 0.00078 -0.00008 0.00069 0.97136 D35 -1.11763 0.00000 0.00066 -0.00005 0.00061 -1.11701 D36 3.04363 0.00000 0.00073 -0.00004 0.00069 3.04432 D37 -1.29891 -0.00000 0.00043 -0.00010 0.00032 -1.29859 D38 2.89598 -0.00000 0.00031 -0.00006 0.00025 2.89623 D39 0.77405 -0.00000 0.00038 -0.00005 0.00032 0.77437 D40 -1.49780 0.00002 0.00239 0.00007 0.00246 -1.49533 D41 1.56075 0.00001 0.00224 -0.00013 0.00211 1.56286 D42 2.67305 0.00003 0.00249 0.00021 0.00270 2.67575 D43 -0.55159 0.00002 0.00233 0.00001 0.00234 -0.54925 D44 0.42414 0.00001 0.00205 0.00011 0.00216 0.42630 D45 -2.80050 -0.00000 0.00189 -0.00008 0.00180 -2.79869 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004284 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-1.450547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123802 0.352313 -0.007813 2 6 0 0.105997 0.160617 1.371203 3 6 0 1.283490 -0.169381 2.032181 4 6 0 2.470937 -0.311946 1.322139 5 6 0 2.502436 -0.143347 -0.068585 6 6 0 1.309088 0.209816 -0.715622 7 1 0 1.315803 0.360356 -1.789437 8 6 0 3.801138 -0.265174 -0.870416 9 6 0 4.766368 -1.352609 -0.389902 10 1 0 5.631961 -1.403787 -1.054729 11 1 0 4.293012 -2.338652 -0.380919 12 1 0 3.520714 -0.452839 -1.909474 13 1 0 3.377797 -0.569714 1.853891 14 1 0 1.280621 -0.315933 3.105911 15 1 0 -0.818737 0.269620 1.925125 16 1 0 -0.788256 0.611773 -0.532378 17 1 0 5.148482 -1.150331 0.612467 18 5 0 4.205819 1.224834 -0.625414 19 1 0 3.801833 2.091545 -1.336202 20 1 0 4.857531 1.508467 0.333364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392390 0.000000 3 C 2.403875 1.390064 0.000000 4 C 2.778319 2.412191 1.390869 0.000000 5 C 2.430488 2.812171 2.428936 1.401261 0.000000 6 C 1.387877 2.409292 2.773963 2.403040 1.402662 7 H 2.143622 3.390158 3.858294 3.386478 2.150150 8 C 3.827294 4.342836 3.843540 2.564941 1.531144 9 C 4.960461 5.206765 4.404198 3.046813 2.586687 10 H 5.875350 6.234483 5.473754 4.102889 3.514984 11 H 4.976225 5.181445 4.425609 3.213705 2.850102 12 H 3.975373 4.774878 4.541163 3.400766 2.126393 13 H 3.860642 3.386893 2.139668 1.082404 2.154985 14 H 3.388223 2.148500 1.083688 2.144460 3.405884 15 H 2.152084 1.083441 2.150242 3.394667 3.895589 16 H 1.083669 2.151012 3.388112 3.861973 3.407927 17 H 5.281108 5.265066 4.232732 2.894093 2.911942 18 B 4.219667 4.682689 4.188873 3.027288 2.254659 19 H 4.279890 4.971692 4.774918 3.822935 2.879240 20 H 4.884802 5.046869 4.298247 3.160287 2.904570 6 7 8 9 10 6 C 0.000000 7 H 1.084336 0.000000 8 C 2.541632 2.722642 0.000000 9 C 3.807893 4.098701 1.531365 0.000000 10 H 4.626656 4.720299 2.163868 1.092642 0.000000 11 H 3.938339 4.258209 2.186518 1.093813 1.766573 12 H 2.599170 2.353153 1.092473 2.161097 2.468250 13 H 3.389635 4.288436 2.773772 2.752392 3.773196 14 H 3.857634 4.941967 4.708159 5.044387 6.117885 15 H 3.391867 4.285144 5.426260 6.259742 7.300091 16 H 2.143362 2.463833 4.684640 5.893467 6.749409 17 H 4.284247 4.768726 2.190384 1.091638 1.754291 18 B 3.070742 3.233337 1.563302 2.648187 3.021231 19 H 3.184306 3.063133 2.402307 3.699731 3.955495 20 H 3.921521 4.285824 2.389740 2.952488 3.317796 11 12 13 14 15 11 H 0.000000 12 H 2.547394 0.000000 13 H 2.993515 3.767891 0.000000 14 H 5.032283 5.494619 2.455628 0.000000 15 H 6.184731 5.835831 4.280240 2.478796 0.000000 16 H 5.877690 4.647259 4.944309 4.286961 2.481395 17 H 1.769393 3.081609 2.239101 4.676947 6.272722 18 B 3.572927 2.220983 3.170643 4.985332 5.715229 19 H 4.558560 2.623273 4.175979 5.646665 5.941828 20 H 3.953379 3.265598 2.969925 4.879522 6.023991 16 17 18 19 20 16 H 0.000000 17 H 6.297662 0.000000 18 B 5.032424 2.839431 0.000000 19 H 4.889251 4.015039 1.191475 0.000000 20 H 5.781738 2.689193 1.193496 2.059595 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 2.033333 -0.998618 -0.284209 2 6 0 2.526499 0.268985 0.013651 3 6 0 1.637973 1.310752 0.253487 4 6 0 0.265877 1.091377 0.192316 5 6 0 -0.247179 -0.172932 -0.126795 6 6 0 0.664052 -1.216701 -0.345118 7 1 0 0.286792 -2.206309 -0.577790 8 6 0 -1.752593 -0.448822 -0.171679 9 6 0 -2.609318 0.689892 -0.732420 10 1 0 -3.656223 0.380748 -0.780224 11 1 0 -2.297452 0.971405 -1.742329 12 1 0 -1.896264 -1.349783 -0.772615 13 1 0 -0.410648 1.914838 0.381591 14 1 0 2.012172 2.299726 0.490735 15 1 0 3.595121 0.441501 0.059803 16 1 0 2.717487 -1.818032 -0.470849 17 1 0 -2.570894 1.581847 -0.104238 18 5 0 -1.843289 -0.738371 1.361895 19 1 0 -1.616677 -1.826219 1.791834 20 1 0 -2.058835 0.158535 2.119214 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3646741 1.1864583 1.0351156 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6478251798 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395867/Gau-41478.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000061 -0.000006 -0.000035 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -336.404788258 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003685 -0.000001081 0.000008898 2 6 -0.000003170 0.000002469 -0.000007600 3 6 0.000005496 -0.000004617 0.000000694 4 6 -0.000002256 0.000000729 0.000008400 5 6 -0.000015097 0.000002158 -0.000008450 6 6 0.000012434 -0.000002015 0.000001198 7 1 0.000000085 0.000002714 0.000000207 8 6 0.000005648 -0.000006915 -0.000000658 9 6 -0.000003765 0.000005754 -0.000002551 10 1 0.000001164 0.000000223 -0.000000577 11 1 0.000001478 -0.000001911 0.000000088 12 1 0.000003223 0.000003037 0.000002125 13 1 -0.000002834 0.000000799 -0.000001602 14 1 -0.000002200 -0.000001263 -0.000000379 15 1 -0.000000128 -0.000001701 0.000000333 16 1 0.000000586 -0.000000495 -0.000001288 17 1 0.000000195 0.000001517 -0.000003402 18 5 0.000004882 -0.000007778 0.000003016 19 1 -0.000000863 0.000003483 0.000001250 20 1 -0.000001194 0.000004892 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015097 RMS 0.000004288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009713 RMS 0.000002358 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 6 7 8 9 10 11 12 DE= -1.54D-07 DEPred=-1.45D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.99D-03 DXMaxT set to 1.71D+00 ITU= 0 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00291 0.00668 0.01612 0.02142 Eigenvalues --- 0.02155 0.02175 0.02192 0.02203 0.02211 Eigenvalues --- 0.02213 0.02223 0.02528 0.03616 0.04190 Eigenvalues --- 0.05265 0.05593 0.06318 0.10111 0.14323 Eigenvalues --- 0.15075 0.15913 0.15995 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16048 0.16393 0.17030 Eigenvalues --- 0.21977 0.22003 0.23528 0.24338 0.25096 Eigenvalues --- 0.25291 0.26166 0.28263 0.31131 0.34313 Eigenvalues --- 0.34500 0.34644 0.35128 0.35386 0.35519 Eigenvalues --- 0.35526 0.35577 0.35588 0.42389 0.42411 Eigenvalues --- 0.45598 0.46623 0.46705 0.47218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.96081640D-09. 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. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.87226 0.17178 -0.08290 0.03886 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017942 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 -0.00001 0.00001 -0.00002 -0.00001 2.63122 R2 2.62271 0.00001 -0.00001 0.00002 0.00001 2.62272 R3 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R4 2.62684 0.00000 -0.00001 0.00002 0.00001 2.62685 R5 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R6 2.62836 -0.00000 0.00001 -0.00001 -0.00001 2.62835 R7 2.04787 -0.00000 -0.00000 0.00000 0.00000 2.04787 R8 2.64800 0.00001 -0.00000 0.00001 0.00001 2.64801 R9 2.04545 -0.00000 -0.00001 -0.00000 -0.00001 2.04544 R10 2.65065 -0.00001 0.00001 -0.00002 -0.00001 2.65063 R11 2.89344 0.00001 0.00002 0.00001 0.00002 2.89346 R12 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R13 2.89386 -0.00001 -0.00001 -0.00001 -0.00002 2.89384 R14 2.06447 -0.00000 -0.00001 0.00000 -0.00001 2.06447 R15 2.95421 0.00000 -0.00001 0.00001 0.00000 2.95422 R16 2.06479 0.00000 -0.00000 0.00000 0.00000 2.06480 R17 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 R18 2.06290 -0.00000 -0.00001 0.00000 -0.00001 2.06289 R19 2.25156 0.00000 0.00000 0.00001 0.00001 2.25157 R20 2.25538 -0.00000 -0.00000 0.00000 -0.00000 2.25538 A1 2.09657 0.00000 -0.00000 0.00000 0.00000 2.09657 A2 2.09626 0.00000 -0.00000 0.00001 0.00000 2.09627 A3 2.09035 -0.00000 0.00000 -0.00001 -0.00001 2.09035 A4 2.08609 -0.00000 -0.00000 -0.00000 -0.00000 2.08608 A5 2.09834 0.00000 -0.00000 0.00001 0.00001 2.09835 A6 2.09876 -0.00000 0.00000 -0.00001 -0.00001 2.09875 A7 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A8 2.09554 -0.00000 -0.00000 -0.00001 -0.00001 2.09554 A9 2.08772 0.00000 -0.00000 0.00001 0.00001 2.08773 A10 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A11 2.08163 -0.00000 -0.00001 0.00001 -0.00000 2.08162 A12 2.09139 -0.00000 0.00000 -0.00001 -0.00000 2.09139 A13 2.05895 -0.00000 -0.00001 0.00000 -0.00001 2.05894 A14 2.12850 0.00000 0.00003 -0.00001 0.00001 2.12851 A15 2.09449 -0.00000 -0.00002 0.00001 -0.00001 2.09448 A16 2.11435 0.00000 0.00001 -0.00000 0.00000 2.11435 A17 2.08988 -0.00000 0.00000 -0.00001 -0.00000 2.08987 A18 2.07888 0.00000 -0.00001 0.00001 0.00000 2.07888 A19 2.01175 0.00000 0.00006 -0.00002 0.00004 2.01179 A20 1.86923 -0.00000 0.00000 0.00000 0.00001 1.86924 A21 1.63249 -0.00000 -0.00016 0.00013 -0.00003 1.63247 A22 1.91585 -0.00000 -0.00002 0.00002 -0.00000 1.91585 A23 2.05384 -0.00000 0.00007 -0.00007 -0.00001 2.05383 A24 1.95976 0.00000 0.00003 -0.00004 -0.00001 1.95975 A25 1.91949 0.00000 -0.00002 0.00001 -0.00001 1.91948 A26 1.94975 0.00000 -0.00000 0.00003 0.00003 1.94978 A27 1.95754 -0.00000 0.00002 -0.00003 -0.00002 1.95752 A28 1.88137 -0.00000 0.00001 -0.00001 -0.00001 1.88136 A29 1.86511 -0.00000 -0.00001 0.00000 -0.00001 1.86510 A30 1.88702 -0.00000 0.00001 0.00000 0.00001 1.88703 A31 2.10837 -0.00000 -0.00001 0.00001 0.00000 2.10838 A32 2.08720 0.00001 -0.00002 0.00004 0.00002 2.08722 A33 2.08462 -0.00000 0.00003 -0.00005 -0.00002 2.08460 D1 0.00385 -0.00000 0.00001 -0.00001 -0.00000 0.00384 D2 -3.13959 0.00000 -0.00000 0.00001 0.00001 -3.13958 D3 -3.13945 -0.00000 0.00001 -0.00002 -0.00000 -3.13945 D4 0.00029 0.00000 -0.00000 0.00001 0.00001 0.00030 D5 0.01382 0.00000 0.00002 -0.00002 0.00001 0.01382 D6 3.14139 0.00000 0.00000 0.00002 0.00002 3.14141 D7 -3.12608 0.00000 0.00002 -0.00002 0.00001 -3.12607 D8 0.00150 0.00000 0.00000 0.00002 0.00002 0.00152 D9 -0.00381 0.00000 -0.00001 0.00003 0.00002 -0.00379 D10 3.13650 -0.00000 -0.00002 0.00002 0.00000 3.13651 D11 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D12 -0.00324 -0.00000 -0.00001 -0.00001 -0.00001 -0.00325 D13 -0.01389 -0.00000 -0.00002 -0.00001 -0.00004 -0.01392 D14 -3.14110 -0.00000 -0.00002 -0.00000 -0.00002 -3.14112 D15 3.12898 -0.00000 -0.00002 -0.00000 -0.00002 3.12896 D16 0.00177 -0.00000 -0.00001 0.00001 -0.00000 0.00177 D17 0.03061 0.00000 0.00005 -0.00002 0.00004 0.03065 D18 3.11841 0.00000 -0.00008 0.00011 0.00004 3.11844 D19 -3.12544 0.00000 0.00005 -0.00003 0.00002 -3.12542 D20 -0.03765 0.00000 -0.00008 0.00010 0.00002 -0.03763 D21 -0.03064 -0.00000 -0.00005 0.00003 -0.00002 -0.03066 D22 3.12488 -0.00000 -0.00004 -0.00000 -0.00004 3.12485 D23 -3.11952 -0.00000 0.00007 -0.00009 -0.00002 -3.11955 D24 0.03600 -0.00000 0.00009 -0.00013 -0.00004 0.03596 D25 0.65488 -0.00000 -0.00016 -0.00007 -0.00023 0.65466 D26 2.79197 0.00000 -0.00014 -0.00006 -0.00020 2.79177 D27 -1.49080 0.00000 -0.00017 -0.00005 -0.00022 -1.49102 D28 -2.54158 -0.00000 -0.00029 0.00006 -0.00023 -2.54180 D29 -0.40449 0.00000 -0.00027 0.00008 -0.00020 -0.40469 D30 1.59593 -0.00000 -0.00030 0.00008 -0.00022 1.59571 D31 3.08330 0.00000 -0.00010 -0.00010 -0.00021 3.08310 D32 0.99493 -0.00000 -0.00010 -0.00011 -0.00021 0.99472 D33 -1.12693 -0.00000 -0.00012 -0.00012 -0.00024 -1.12716 D34 0.97136 -0.00000 -0.00014 -0.00011 -0.00024 0.97112 D35 -1.11701 -0.00000 -0.00013 -0.00011 -0.00025 -1.11726 D36 3.04432 -0.00000 -0.00015 -0.00012 -0.00027 3.04405 D37 -1.29859 0.00000 -0.00022 0.00000 -0.00021 -1.29880 D38 2.89623 0.00000 -0.00021 -0.00001 -0.00022 2.89601 D39 0.77437 -0.00000 -0.00023 -0.00001 -0.00024 0.77413 D40 -1.49533 0.00000 0.00002 0.00001 0.00004 -1.49530 D41 1.56286 0.00000 0.00001 0.00001 0.00001 1.56287 D42 2.67575 -0.00000 0.00002 -0.00001 0.00001 2.67575 D43 -0.54925 -0.00000 0.00000 -0.00002 -0.00002 -0.54926 D44 0.42630 0.00000 -0.00004 0.00007 0.00003 0.42633 D45 -2.79869 -0.00000 -0.00006 0.00006 0.00001 -2.79868 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.141023D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3879 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3901 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3909 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5311 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5314 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0925 -DE/DX = 0.0 ! ! R15 R(8,18) 1.5633 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R18 R(9,17) 1.0916 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1915 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1935 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1245 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1069 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7684 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5239 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.2261 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2499 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3165 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0658 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.6176 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8987 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.2684 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.8278 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.969 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.9539 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0054 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.1432 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.741 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.111 -DE/DX = 0.0 ! ! A19 A(5,8,9) 115.2646 -DE/DX = 0.0 ! ! A20 A(5,8,12) 107.099 -DE/DX = 0.0 ! ! A21 A(5,8,18) 93.535 -DE/DX = 0.0 ! ! A22 A(9,8,12) 109.7702 -DE/DX = 0.0 ! ! A23 A(9,8,18) 117.6763 -DE/DX = 0.0 ! ! A24 A(12,8,18) 112.2861 -DE/DX = 0.0 ! ! A25 A(8,9,10) 109.9785 -DE/DX = 0.0 ! ! A26 A(8,9,11) 111.7126 -DE/DX = 0.0 ! ! A27 A(8,9,17) 112.1586 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.7946 -DE/DX = 0.0 ! ! A29 A(10,9,17) 106.8628 -DE/DX = 0.0 ! ! A30 A(11,9,17) 108.1184 -DE/DX = 0.0 ! ! A31 A(8,18,19) 120.8009 -DE/DX = 0.0 ! ! A32 A(8,18,20) 119.588 -DE/DX = 0.0 ! ! A33 A(19,18,20) 119.4401 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2205 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -179.8855 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.8772 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0169 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7917 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9885 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.1109 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0859 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2181 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.7085 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.8879 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.1856 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7956 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -179.9717 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.2775 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.1014 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 1.7539 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 178.6715 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.0745 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) -2.1569 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -1.7556 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.0426 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -178.7355 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 2.0627 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 37.5221 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 159.968 -DE/DX = 0.0 ! ! D27 D(4,5,8,18) -85.4163 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -145.6217 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) -23.1758 -DE/DX = 0.0 ! ! D30 D(6,5,8,18) 91.4399 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 176.6601 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) 57.0054 -DE/DX = 0.0 ! ! D33 D(5,8,9,17) -64.5681 -DE/DX = 0.0 ! ! D34 D(12,8,9,10) 55.6547 -DE/DX = 0.0 ! ! D35 D(12,8,9,11) -64.0 -DE/DX = 0.0 ! ! D36 D(12,8,9,17) 174.4265 -DE/DX = 0.0 ! ! D37 D(18,8,9,10) -74.4037 -DE/DX = 0.0 ! ! D38 D(18,8,9,11) 165.9416 -DE/DX = 0.0 ! ! D39 D(18,8,9,17) 44.3681 -DE/DX = 0.0 ! ! D40 D(5,8,18,19) -85.6763 -DE/DX = 0.0 ! ! D41 D(5,8,18,20) 89.5453 -DE/DX = 0.0 ! ! D42 D(9,8,18,19) 153.3089 -DE/DX = 0.0 ! ! D43 D(9,8,18,20) -31.4695 -DE/DX = 0.0 ! ! D44 D(12,8,18,19) 24.4252 -DE/DX = 0.0 ! ! D45 D(12,8,18,20) -160.3532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123802 0.352313 -0.007813 2 6 0 0.105997 0.160617 1.371203 3 6 0 1.283490 -0.169381 2.032181 4 6 0 2.470937 -0.311946 1.322139 5 6 0 2.502436 -0.143347 -0.068585 6 6 0 1.309088 0.209816 -0.715622 7 1 0 1.315803 0.360356 -1.789437 8 6 0 3.801138 -0.265174 -0.870416 9 6 0 4.766368 -1.352609 -0.389902 10 1 0 5.631961 -1.403787 -1.054729 11 1 0 4.293012 -2.338652 -0.380919 12 1 0 3.520714 -0.452839 -1.909474 13 1 0 3.377797 -0.569714 1.853891 14 1 0 1.280621 -0.315933 3.105911 15 1 0 -0.818737 0.269620 1.925125 16 1 0 -0.788256 0.611773 -0.532378 17 1 0 5.148482 -1.150331 0.612467 18 5 0 4.205819 1.224834 -0.625414 19 1 0 3.801833 2.091545 -1.336202 20 1 0 4.857531 1.508467 0.333364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392390 0.000000 3 C 2.403875 1.390064 0.000000 4 C 2.778319 2.412191 1.390869 0.000000 5 C 2.430488 2.812171 2.428936 1.401261 0.000000 6 C 1.387877 2.409292 2.773963 2.403040 1.402662 7 H 2.143622 3.390158 3.858294 3.386478 2.150150 8 C 3.827294 4.342836 3.843540 2.564941 1.531144 9 C 4.960461 5.206765 4.404198 3.046813 2.586687 10 H 5.875350 6.234483 5.473754 4.102889 3.514984 11 H 4.976225 5.181445 4.425609 3.213705 2.850102 12 H 3.975373 4.774878 4.541163 3.400766 2.126393 13 H 3.860642 3.386893 2.139668 1.082404 2.154985 14 H 3.388223 2.148500 1.083688 2.144460 3.405884 15 H 2.152084 1.083441 2.150242 3.394667 3.895589 16 H 1.083669 2.151012 3.388112 3.861973 3.407927 17 H 5.281108 5.265066 4.232732 2.894093 2.911942 18 B 4.219667 4.682689 4.188873 3.027288 2.254659 19 H 4.279890 4.971692 4.774918 3.822935 2.879240 20 H 4.884802 5.046869 4.298247 3.160287 2.904570 6 7 8 9 10 6 C 0.000000 7 H 1.084336 0.000000 8 C 2.541632 2.722642 0.000000 9 C 3.807893 4.098701 1.531365 0.000000 10 H 4.626656 4.720299 2.163868 1.092642 0.000000 11 H 3.938339 4.258209 2.186518 1.093813 1.766573 12 H 2.599170 2.353153 1.092473 2.161097 2.468250 13 H 3.389635 4.288436 2.773772 2.752392 3.773196 14 H 3.857634 4.941967 4.708159 5.044387 6.117885 15 H 3.391867 4.285144 5.426260 6.259742 7.300091 16 H 2.143362 2.463833 4.684640 5.893467 6.749409 17 H 4.284247 4.768726 2.190384 1.091638 1.754291 18 B 3.070742 3.233337 1.563302 2.648187 3.021231 19 H 3.184306 3.063133 2.402307 3.699731 3.955495 20 H 3.921521 4.285824 2.389740 2.952488 3.317796 11 12 13 14 15 11 H 0.000000 12 H 2.547394 0.000000 13 H 2.993515 3.767891 0.000000 14 H 5.032283 5.494619 2.455628 0.000000 15 H 6.184731 5.835831 4.280240 2.478796 0.000000 16 H 5.877690 4.647259 4.944309 4.286961 2.481395 17 H 1.769393 3.081609 2.239101 4.676947 6.272722 18 B 3.572927 2.220983 3.170643 4.985332 5.715229 19 H 4.558560 2.623273 4.175979 5.646665 5.941828 20 H 3.953379 3.265598 2.969925 4.879522 6.023991 16 17 18 19 20 16 H 0.000000 17 H 6.297662 0.000000 18 B 5.032424 2.839431 0.000000 19 H 4.889251 4.015039 1.191475 0.000000 20 H 5.781738 2.689193 1.193496 2.059595 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 2.033333 -0.998618 -0.284209 2 6 0 2.526499 0.268985 0.013651 3 6 0 1.637973 1.310752 0.253487 4 6 0 0.265877 1.091377 0.192316 5 6 0 -0.247179 -0.172932 -0.126795 6 6 0 0.664052 -1.216701 -0.345118 7 1 0 0.286792 -2.206309 -0.577790 8 6 0 -1.752593 -0.448822 -0.171679 9 6 0 -2.609318 0.689892 -0.732420 10 1 0 -3.656223 0.380748 -0.780224 11 1 0 -2.297452 0.971405 -1.742329 12 1 0 -1.896264 -1.349783 -0.772615 13 1 0 -0.410648 1.914838 0.381591 14 1 0 2.012172 2.299726 0.490735 15 1 0 3.595121 0.441501 0.059803 16 1 0 2.717487 -1.818032 -0.470849 17 1 0 -2.570894 1.581847 -0.104238 18 5 0 -1.843289 -0.738371 1.361895 19 1 0 -1.616677 -1.826219 1.791834 20 1 0 -2.058835 0.158535 2.119214 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3646741 1.1864583 1.0351156 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19735 -10.18172 -10.18163 -10.18122 -10.18080 Alpha occ. eigenvalues -- -10.18047 -10.16471 -10.16244 -6.73942 -0.87148 Alpha occ. eigenvalues -- -0.79664 -0.75733 -0.72995 -0.64897 -0.61565 Alpha occ. eigenvalues -- -0.58421 -0.52158 -0.49621 -0.47261 -0.46004 Alpha occ. eigenvalues -- -0.43740 -0.42862 -0.41522 -0.39566 -0.37949 Alpha occ. eigenvalues -- -0.37459 -0.35486 -0.34951 -0.32155 -0.31255 Alpha occ. eigenvalues -- -0.26450 -0.25203 Alpha virt. eigenvalues -- -0.05726 -0.02115 -0.00304 0.00037 0.01545 Alpha virt. eigenvalues -- 0.01591 0.03065 0.03665 0.03893 0.04862 Alpha virt. eigenvalues -- 0.05507 0.06334 0.06682 0.06744 0.07345 Alpha virt. eigenvalues -- 0.08998 0.09601 0.09861 0.10074 0.10698 Alpha virt. eigenvalues -- 0.11233 0.12517 0.12975 0.13485 0.14700 Alpha virt. eigenvalues -- 0.15105 0.15428 0.15712 0.16133 0.17136 Alpha virt. eigenvalues -- 0.17397 0.18059 0.18897 0.19456 0.19802 Alpha virt. eigenvalues -- 0.20333 0.20477 0.20901 0.21563 0.21731 Alpha virt. eigenvalues -- 0.22148 0.22552 0.22976 0.23806 0.24290 Alpha virt. eigenvalues -- 0.24769 0.25310 0.25933 0.26426 0.26645 Alpha virt. eigenvalues -- 0.28224 0.29887 0.30022 0.31418 0.32548 Alpha virt. eigenvalues -- 0.33096 0.34189 0.34786 0.39561 0.41611 Alpha virt. eigenvalues -- 0.42748 0.43189 0.45017 0.45454 0.47539 Alpha virt. eigenvalues -- 0.48841 0.50126 0.50912 0.51216 0.51602 Alpha virt. eigenvalues -- 0.51700 0.52765 0.53430 0.54325 0.55273 Alpha virt. eigenvalues -- 0.55762 0.56285 0.58244 0.59344 0.59656 Alpha virt. eigenvalues -- 0.61904 0.62551 0.63050 0.63667 0.63851 Alpha virt. eigenvalues -- 0.64003 0.64730 0.65566 0.67118 0.67927 Alpha virt. eigenvalues -- 0.69389 0.69809 0.70609 0.72336 0.73011 Alpha virt. eigenvalues -- 0.73531 0.74703 0.76329 0.76970 0.78004 Alpha virt. eigenvalues -- 0.78668 0.78938 0.80139 0.81332 0.83183 Alpha virt. eigenvalues -- 0.83585 0.84697 0.85582 0.86313 0.87606 Alpha virt. eigenvalues -- 0.88486 0.90798 0.91195 0.95769 0.96940 Alpha virt. eigenvalues -- 1.00981 1.02429 1.05580 1.06797 1.09449 Alpha virt. eigenvalues -- 1.11083 1.13224 1.14337 1.16304 1.17910 Alpha virt. eigenvalues -- 1.21090 1.22668 1.22836 1.25377 1.26334 Alpha virt. eigenvalues -- 1.28387 1.31525 1.32590 1.32937 1.33938 Alpha virt. eigenvalues -- 1.34254 1.36006 1.37489 1.39317 1.42311 Alpha virt. eigenvalues -- 1.44185 1.47175 1.48722 1.50219 1.52315 Alpha virt. eigenvalues -- 1.55796 1.56347 1.59279 1.61768 1.64247 Alpha virt. eigenvalues -- 1.65899 1.67269 1.70798 1.75872 1.77299 Alpha virt. eigenvalues -- 1.79218 1.80378 1.83675 1.87948 1.90413 Alpha virt. eigenvalues -- 1.91655 1.93134 1.94697 1.98347 1.99622 Alpha virt. eigenvalues -- 2.02119 2.04084 2.08600 2.13127 2.15584 Alpha virt. eigenvalues -- 2.17330 2.20597 2.23398 2.23558 2.27019 Alpha virt. eigenvalues -- 2.30304 2.30975 2.33355 2.34152 2.37445 Alpha virt. eigenvalues -- 2.37940 2.41157 2.46171 2.48782 2.52118 Alpha virt. eigenvalues -- 2.55372 2.60108 2.65893 2.66558 2.66666 Alpha virt. eigenvalues -- 2.69127 2.70878 2.73647 2.75037 2.76105 Alpha virt. eigenvalues -- 2.76775 2.79295 2.81527 2.83995 2.84287 Alpha virt. eigenvalues -- 2.85617 2.89183 2.89642 2.93391 2.96330 Alpha virt. eigenvalues -- 2.97953 3.05294 3.07218 3.09043 3.11388 Alpha virt. eigenvalues -- 3.13146 3.14968 3.17219 3.17852 3.18874 Alpha virt. eigenvalues -- 3.23695 3.25976 3.28105 3.29018 3.30564 Alpha virt. eigenvalues -- 3.31512 3.34369 3.34728 3.38676 3.41948 Alpha virt. eigenvalues -- 3.42894 3.45235 3.47619 3.48603 3.49347 Alpha virt. eigenvalues -- 3.52816 3.54425 3.55590 3.55928 3.57878 Alpha virt. eigenvalues -- 3.61599 3.61616 3.63639 3.67389 3.67706 Alpha virt. eigenvalues -- 3.68760 3.72691 3.74351 3.75386 3.76380 Alpha virt. eigenvalues -- 3.77850 3.80689 3.83233 3.86149 3.87998 Alpha virt. eigenvalues -- 3.91138 3.93741 3.94863 3.97631 3.98581 Alpha virt. eigenvalues -- 4.07206 4.12059 4.18461 4.23324 4.25417 Alpha virt. eigenvalues -- 4.31520 4.47934 4.54755 4.58721 4.66280 Alpha virt. eigenvalues -- 4.82170 4.89489 5.29098 14.73298 23.65728 Alpha virt. eigenvalues -- 23.90783 24.00572 24.01202 24.06147 24.09393 Alpha virt. eigenvalues -- 24.11407 24.17138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.431744 0.315986 0.249331 -0.482188 0.065625 0.222719 2 C 0.315986 5.159611 0.277971 0.313464 -0.438934 0.134968 3 C 0.249331 0.277971 5.479364 0.010427 0.184870 -0.396681 4 C -0.482188 0.313464 0.010427 6.811660 -0.079555 -0.499477 5 C 0.065625 -0.438934 0.184870 -0.079555 6.242802 -0.102659 6 C 0.222719 0.134968 -0.396681 -0.499477 -0.102659 6.383260 7 H -0.040757 0.022080 -0.002769 0.009066 -0.036773 0.405590 8 C -0.023942 -0.009026 -0.072041 0.009030 -0.441829 0.051692 9 C -0.037128 0.014841 0.010608 0.144289 0.096581 -0.080761 10 H 0.000485 0.000018 -0.000355 -0.006767 0.035066 0.005733 11 H -0.003612 0.000642 -0.000796 0.025195 0.007806 -0.024932 12 H 0.014290 -0.002434 0.005954 0.003078 -0.058559 -0.008958 13 H -0.007356 0.022419 -0.043625 0.395715 -0.069110 0.028327 14 H 0.027112 -0.076671 0.432260 -0.075542 0.037883 -0.008347 15 H -0.076124 0.432261 -0.075023 0.028206 -0.004471 0.030831 16 H 0.423668 -0.063780 0.026269 -0.013631 0.011036 -0.050548 17 H 0.002059 -0.001746 0.017979 -0.019532 -0.029172 0.002752 18 B 0.015371 0.004971 0.042779 0.033379 -0.148195 0.040807 19 H 0.020055 0.003467 -0.009581 -0.047120 -0.123441 0.125484 20 H -0.010374 0.001669 0.019865 0.081736 -0.045444 -0.043632 7 8 9 10 11 12 1 C -0.040757 -0.023942 -0.037128 0.000485 -0.003612 0.014290 2 C 0.022080 -0.009026 0.014841 0.000018 0.000642 -0.002434 3 C -0.002769 -0.072041 0.010608 -0.000355 -0.000796 0.005954 4 C 0.009066 0.009030 0.144289 -0.006767 0.025195 0.003078 5 C -0.036773 -0.441829 0.096581 0.035066 0.007806 -0.058559 6 C 0.405590 0.051692 -0.080761 0.005733 -0.024932 -0.008958 7 H 0.580198 -0.021266 0.000609 -0.000051 0.000111 0.005775 8 C -0.021266 6.221215 -0.169273 -0.055915 -0.087560 0.406502 9 C 0.000609 -0.169273 5.426175 0.404259 0.456153 -0.057799 10 H -0.000051 -0.055915 0.404259 0.569478 -0.029754 -0.006703 11 H 0.000111 -0.087560 0.456153 -0.029754 0.569561 -0.005703 12 H 0.005775 0.406502 -0.057799 -0.006703 -0.005703 0.635995 13 H -0.000408 0.016034 -0.005386 -0.000202 0.000287 -0.000209 14 H 0.000103 -0.001682 0.000534 -0.000002 0.000014 0.000029 15 H -0.000427 0.001198 -0.000027 0.000000 -0.000001 -0.000004 16 H -0.006397 0.003181 0.000053 -0.000001 0.000001 -0.000079 17 H 0.000060 -0.024460 0.404778 -0.029509 -0.034881 0.009242 18 B -0.002260 0.265685 -0.026479 -0.010593 0.007719 -0.025043 19 H -0.000321 -0.024385 -0.003284 0.000154 -0.000273 -0.003130 20 H 0.000017 -0.094600 0.018691 0.000408 0.000055 0.003756 13 14 15 16 17 18 1 C -0.007356 0.027112 -0.076124 0.423668 0.002059 0.015371 2 C 0.022419 -0.076671 0.432261 -0.063780 -0.001746 0.004971 3 C -0.043625 0.432260 -0.075023 0.026269 0.017979 0.042779 4 C 0.395715 -0.075542 0.028206 -0.013631 -0.019532 0.033379 5 C -0.069110 0.037883 -0.004471 0.011036 -0.029172 -0.148195 6 C 0.028327 -0.008347 0.030831 -0.050548 0.002752 0.040807 7 H -0.000408 0.000103 -0.000427 -0.006397 0.000060 -0.002260 8 C 0.016034 -0.001682 0.001198 0.003181 -0.024460 0.265685 9 C -0.005386 0.000534 -0.000027 0.000053 0.404778 -0.026479 10 H -0.000202 -0.000002 0.000000 -0.000001 -0.029509 -0.010593 11 H 0.000287 0.000014 -0.000001 0.000001 -0.034881 0.007719 12 H -0.000209 0.000029 -0.000004 -0.000079 0.009242 -0.025043 13 H 0.584075 -0.006085 -0.000452 0.000105 0.001212 -0.001329 14 H -0.006085 0.591261 -0.005687 -0.000425 0.000033 -0.000069 15 H -0.000452 -0.005687 0.590471 -0.005620 0.000000 -0.000460 16 H 0.000105 -0.000425 -0.005620 0.590808 -0.000001 -0.000235 17 H 0.001212 0.000033 0.000000 -0.000001 0.576838 0.003541 18 B -0.001329 -0.000069 -0.000460 -0.000235 0.003541 3.825435 19 H -0.000009 0.000000 -0.000000 0.000003 0.000013 0.452551 20 H -0.000938 0.000015 0.000001 -0.000001 0.002729 0.459730 19 20 1 C 0.020055 -0.010374 2 C 0.003467 0.001669 3 C -0.009581 0.019865 4 C -0.047120 0.081736 5 C -0.123441 -0.045444 6 C 0.125484 -0.043632 7 H -0.000321 0.000017 8 C -0.024385 -0.094600 9 C -0.003284 0.018691 10 H 0.000154 0.000408 11 H -0.000273 0.000055 12 H -0.003130 0.003756 13 H -0.000009 -0.000938 14 H 0.000000 0.000015 15 H -0.000000 0.000001 16 H 0.000003 -0.000001 17 H 0.000013 0.002729 18 B 0.452551 0.459730 19 H 0.653841 -0.018872 20 H -0.018872 0.657292 Mulliken charges: 1 1 C -0.106963 2 C -0.111778 3 C -0.156803 4 C -0.641434 5 C 0.896472 6 C -0.216168 7 H 0.087820 8 C 0.051441 9 C -0.597434 10 H 0.124248 11 H 0.119967 12 H 0.083999 13 H 0.086938 14 H 0.085266 15 H 0.085330 16 H 0.085595 17 H 0.118064 18 B 0.062694 19 H -0.025153 20 H -0.032102 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021368 2 C -0.026449 3 C -0.071537 4 C -0.554496 5 C 0.896472 6 C -0.128348 8 C 0.135440 9 C -0.235154 18 B 0.005439 Electronic spatial extent (au): = 1239.8164 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4799 Y= 0.1702 Z= -0.7884 Tot= 0.9385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8949 YY= -53.2508 ZZ= -61.3683 XY= 0.0776 XZ= 1.4714 YZ= 2.5373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6097 YY= 2.2539 ZZ= -5.8636 XY= 0.0776 XZ= 1.4714 YZ= 2.5373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2579 YYY= 5.7940 ZZZ= -13.0433 XYY= 7.9646 XXY= -0.7785 XXZ= -4.0931 XZZ= 1.8048 YZZ= 2.0720 YYZ= -4.1813 XYZ= 0.9975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.9553 YYYY= -378.7055 ZZZZ= -248.8630 XXXY= 4.6847 XXXZ= 13.3276 YYYX= -8.2055 YYYZ= 22.6780 ZZZX= 24.6914 ZZZY= 7.2426 XXYY= -256.2402 XXZZ= -256.6308 YYZZ= -111.6891 XXYZ= 9.3521 YYXZ= 6.8821 ZZXY= -3.3137 N-N= 4.006478251798D+02 E-N=-1.580028442140D+03 KE= 3.348199118833D+02 B after Tr= -0.057276 -0.112428 0.014439 Rot= 0.999824 0.011858 0.000845 -0.014520 Ang= 2.15 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=1.39238983 B2=1.39006439 B3=1.39086869 B4=1.40126125 B5=1.38787673 B6=1.08433621 B7=1.5311439 B8=1.53136489 B9=1.09264179 B10=1.09381297 B11=1.09247305 B12=1.08240413 B13=1.08368834 B14=1.08344104 B15=1.08366933 B16=1.09163765 B17=1.56330225 B18=1.19147532 B19=1.19349596 A1=119.52389524 A2=120.31654514 A3=120.89874059 A4=120.12454277 A5=119.74102456 A6=120.00540338 A7=115.26461116 A8=109.97850803 A9=111.71258265 A10=107.09900643 A11=119.827781 A12=119.61763236 A13=120.22611354 A14=120.1069372 A15=87.06960273 A16=92.6316307 A17=84.82052539 A18=119.44011241 D1=-0.2180975 D2=-0.79556581 D3=0.22047187 D4=179.98854276 D5=-178.73553728 D6=-145.62167013 D7=176.66012618 D8=57.00542662 D9=-23.17582214 D10=-179.0745057 D11=179.27753767 D12=-179.8854738 D13=-179.87720219 D14=-13.78916175 D15=-87.04510408 D16=-135.95679347 D17=-118.61911499 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,0.123802062,0.3523129021,-0.0078128736\C,0.1059 973423,0.1606169328,1.3712031095\C,1.2834895579,-0.1693814093,2.032181 3184\C,2.4709370572,-0.3119463647,1.3221394933\C,2.5024362789,-0.14334 67317,-0.0685851563\C,1.3090876596,0.2098156196,-0.7156224395\H,1.3158 028016,0.3603559554,-1.7894369117\C,3.8011383131,-0.2651735357,-0.8704 161203\C,4.7663679529,-1.3526092997,-0.3899021866\H,5.6319613261,-1.40 37865412,-1.0547292893\H,4.2930119242,-2.3386519877,-0.3809187345\H,3. 5207136964,-0.4528392197,-1.9094738636\H,3.3777970329,-0.5697140409,1. 8538908525\H,1.2806207996,-0.3159330764,3.1059107084\H,-0.8187368632,0 .269620481,1.9251249105\H,-0.7882563955,0.611773326,-0.5323782879\H,5. 14848237,-1.1503306687,0.6124673481\B,4.2058193455,1.2248335447,-0.625 4138802\H,3.8018327489,2.0915449054,-1.3362019512\H,4.8575314921,1.508 4672374,0.3333644087\\Version=ES64L-G16RevC.01\State=1-A\HF=-336.40478 83\RMSD=7.578e-09\RMSF=4.288e-06\Dipole=-0.2367175,-0.2827003,0.019738 9\Quadrupole=1.8368521,-4.3649241,2.528072,-2.1215649,-0.5551452,-0.21 92927\PG=C01 [X(C8H11B1)]\\@ The archive entry for this job was punched. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 1 hours 31 minutes 47.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 49.9 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 04:33:40 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-1704971/395867/Gau-41478.chk" ------------------------------------------- C8H11B anti-Markovnikov BH3 styrene product ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.123802062,0.3523129021,-0.0078128736 C,0,0.1059973423,0.1606169328,1.3712031095 C,0,1.2834895579,-0.1693814093,2.0321813184 C,0,2.4709370572,-0.3119463647,1.3221394933 C,0,2.5024362789,-0.1433467317,-0.0685851563 C,0,1.3090876596,0.2098156196,-0.7156224395 H,0,1.3158028016,0.3603559554,-1.7894369117 C,0,3.8011383131,-0.2651735357,-0.8704161203 C,0,4.7663679529,-1.3526092997,-0.3899021866 H,0,5.6319613261,-1.4037865412,-1.0547292893 H,0,4.2930119242,-2.3386519877,-0.3809187345 H,0,3.5207136964,-0.4528392197,-1.9094738636 H,0,3.3777970329,-0.5697140409,1.8538908525 H,0,1.2806207996,-0.3159330764,3.1059107084 H,0,-0.8187368632,0.269620481,1.9251249105 H,0,-0.7882563955,0.611773326,-0.5323782879 H,0,5.14848237,-1.1503306687,0.6124673481 B,0,4.2058193455,1.2248335447,-0.6254138802 H,0,3.8018327489,2.0915449054,-1.3362019512 H,0,4.8575314921,1.5084672374,0.3333644087 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3879 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0837 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3901 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3909 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0837 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4013 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0824 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5311 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5314 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(8,18) 1.5633 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0938 calculate D2E/DX2 analytically ! ! R18 R(9,17) 1.0916 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1915 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.1935 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1245 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.1069 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.7684 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5239 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.2261 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.2499 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3165 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0658 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.6176 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8987 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.2684 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.8278 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.969 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.9539 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.0054 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.1432 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.741 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.111 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 115.2646 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 107.099 calculate D2E/DX2 analytically ! ! A21 A(5,8,18) 93.535 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 109.7702 calculate D2E/DX2 analytically ! ! A23 A(9,8,18) 117.6763 calculate D2E/DX2 analytically ! ! A24 A(12,8,18) 112.2861 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 109.9785 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 111.7126 calculate D2E/DX2 analytically ! ! A27 A(8,9,17) 112.1586 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.7946 calculate D2E/DX2 analytically ! ! A29 A(10,9,17) 106.8628 calculate D2E/DX2 analytically ! ! A30 A(11,9,17) 108.1184 calculate D2E/DX2 analytically ! ! A31 A(8,18,19) 120.8009 calculate D2E/DX2 analytically ! ! A32 A(8,18,20) 119.588 calculate D2E/DX2 analytically ! ! A33 A(19,18,20) 119.4401 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2205 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -179.8855 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.8772 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.0169 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7917 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9885 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -179.1109 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0859 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2181 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.7085 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 179.8879 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) -0.1856 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7956 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -179.9717 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.2775 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 0.1014 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 1.7539 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 178.6715 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -179.0745 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) -2.1569 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -1.7556 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.0426 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -178.7355 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 2.0627 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 37.5221 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 159.968 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,18) -85.4163 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,9) -145.6217 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,12) -23.1758 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,18) 91.4399 calculate D2E/DX2 analytically ! ! D31 D(5,8,9,10) 176.6601 calculate D2E/DX2 analytically ! ! D32 D(5,8,9,11) 57.0054 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,17) -64.5681 calculate D2E/DX2 analytically ! ! D34 D(12,8,9,10) 55.6547 calculate D2E/DX2 analytically ! ! D35 D(12,8,9,11) -64.0 calculate D2E/DX2 analytically ! ! D36 D(12,8,9,17) 174.4265 calculate D2E/DX2 analytically ! ! D37 D(18,8,9,10) -74.4037 calculate D2E/DX2 analytically ! ! D38 D(18,8,9,11) 165.9416 calculate D2E/DX2 analytically ! ! D39 D(18,8,9,17) 44.3681 calculate D2E/DX2 analytically ! ! D40 D(5,8,18,19) -85.6763 calculate D2E/DX2 analytically ! ! D41 D(5,8,18,20) 89.5453 calculate D2E/DX2 analytically ! ! D42 D(9,8,18,19) 153.3089 calculate D2E/DX2 analytically ! ! D43 D(9,8,18,20) -31.4695 calculate D2E/DX2 analytically ! ! D44 D(12,8,18,19) 24.4252 calculate D2E/DX2 analytically ! ! D45 D(12,8,18,20) -160.3532 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 0.123802 0.352313 -0.007813 2 6 0 0.105997 0.160617 1.371203 3 6 0 1.283490 -0.169381 2.032181 4 6 0 2.470937 -0.311946 1.322139 5 6 0 2.502436 -0.143347 -0.068585 6 6 0 1.309088 0.209816 -0.715622 7 1 0 1.315803 0.360356 -1.789437 8 6 0 3.801138 -0.265174 -0.870416 9 6 0 4.766368 -1.352609 -0.389902 10 1 0 5.631961 -1.403787 -1.054729 11 1 0 4.293012 -2.338652 -0.380919 12 1 0 3.520714 -0.452839 -1.909474 13 1 0 3.377797 -0.569714 1.853891 14 1 0 1.280621 -0.315933 3.105911 15 1 0 -0.818737 0.269620 1.925125 16 1 0 -0.788256 0.611773 -0.532378 17 1 0 5.148482 -1.150331 0.612467 18 5 0 4.205819 1.224834 -0.625414 19 1 0 3.801833 2.091545 -1.336202 20 1 0 4.857531 1.508467 0.333364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392390 0.000000 3 C 2.403875 1.390064 0.000000 4 C 2.778319 2.412191 1.390869 0.000000 5 C 2.430488 2.812171 2.428936 1.401261 0.000000 6 C 1.387877 2.409292 2.773963 2.403040 1.402662 7 H 2.143622 3.390158 3.858294 3.386478 2.150150 8 C 3.827294 4.342836 3.843540 2.564941 1.531144 9 C 4.960461 5.206765 4.404198 3.046813 2.586687 10 H 5.875350 6.234483 5.473754 4.102889 3.514984 11 H 4.976225 5.181445 4.425609 3.213705 2.850102 12 H 3.975373 4.774878 4.541163 3.400766 2.126393 13 H 3.860642 3.386893 2.139668 1.082404 2.154985 14 H 3.388223 2.148500 1.083688 2.144460 3.405884 15 H 2.152084 1.083441 2.150242 3.394667 3.895589 16 H 1.083669 2.151012 3.388112 3.861973 3.407927 17 H 5.281108 5.265066 4.232732 2.894093 2.911942 18 B 4.219667 4.682689 4.188873 3.027288 2.254659 19 H 4.279890 4.971692 4.774918 3.822935 2.879240 20 H 4.884802 5.046869 4.298247 3.160287 2.904570 6 7 8 9 10 6 C 0.000000 7 H 1.084336 0.000000 8 C 2.541632 2.722642 0.000000 9 C 3.807893 4.098701 1.531365 0.000000 10 H 4.626656 4.720299 2.163868 1.092642 0.000000 11 H 3.938339 4.258209 2.186518 1.093813 1.766573 12 H 2.599170 2.353153 1.092473 2.161097 2.468250 13 H 3.389635 4.288436 2.773772 2.752392 3.773196 14 H 3.857634 4.941967 4.708159 5.044387 6.117885 15 H 3.391867 4.285144 5.426260 6.259742 7.300091 16 H 2.143362 2.463833 4.684640 5.893467 6.749409 17 H 4.284247 4.768726 2.190384 1.091638 1.754291 18 B 3.070742 3.233337 1.563302 2.648187 3.021231 19 H 3.184306 3.063133 2.402307 3.699731 3.955495 20 H 3.921521 4.285824 2.389740 2.952488 3.317796 11 12 13 14 15 11 H 0.000000 12 H 2.547394 0.000000 13 H 2.993515 3.767891 0.000000 14 H 5.032283 5.494619 2.455628 0.000000 15 H 6.184731 5.835831 4.280240 2.478796 0.000000 16 H 5.877690 4.647259 4.944309 4.286961 2.481395 17 H 1.769393 3.081609 2.239101 4.676947 6.272722 18 B 3.572927 2.220983 3.170643 4.985332 5.715229 19 H 4.558560 2.623273 4.175979 5.646665 5.941828 20 H 3.953379 3.265598 2.969925 4.879522 6.023991 16 17 18 19 20 16 H 0.000000 17 H 6.297662 0.000000 18 B 5.032424 2.839431 0.000000 19 H 4.889251 4.015039 1.191475 0.000000 20 H 5.781738 2.689193 1.193496 2.059595 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 2.033333 -0.998618 -0.284209 2 6 0 2.526499 0.268985 0.013651 3 6 0 1.637973 1.310752 0.253487 4 6 0 0.265877 1.091377 0.192316 5 6 0 -0.247179 -0.172932 -0.126795 6 6 0 0.664052 -1.216701 -0.345118 7 1 0 0.286792 -2.206309 -0.577790 8 6 0 -1.752593 -0.448822 -0.171679 9 6 0 -2.609318 0.689892 -0.732420 10 1 0 -3.656223 0.380748 -0.780224 11 1 0 -2.297452 0.971405 -1.742329 12 1 0 -1.896264 -1.349783 -0.772615 13 1 0 -0.410648 1.914838 0.381591 14 1 0 2.012172 2.299726 0.490735 15 1 0 3.595121 0.441501 0.059803 16 1 0 2.717487 -1.818032 -0.470849 17 1 0 -2.570894 1.581847 -0.104238 18 5 0 -1.843289 -0.738371 1.361895 19 1 0 -1.616677 -1.826219 1.791834 20 1 0 -2.058835 0.158535 2.119214 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3646741 1.1864583 1.0351156 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6478251798 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395867/Gau-41478.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) = -336.404788258 A.U. after 1 cycles NFock= 1 Conv=0.34D-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 0.16414958D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165441400. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.65D+02 8.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D+01 1.19D+00. 60 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.09D-01 8.08D-02. 60 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 9.85D-04 4.00D-03. 60 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.95D-06 1.25D-04. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 2.55D-09 4.91D-06. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 3.00D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 358 with 63 vectors. Isotropic polarizability for W= 0.000000 109.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19735 -10.18172 -10.18163 -10.18122 -10.18080 Alpha occ. eigenvalues -- -10.18047 -10.16471 -10.16244 -6.73942 -0.87148 Alpha occ. eigenvalues -- -0.79664 -0.75733 -0.72995 -0.64897 -0.61565 Alpha occ. eigenvalues -- -0.58421 -0.52158 -0.49621 -0.47261 -0.46004 Alpha occ. eigenvalues -- -0.43740 -0.42862 -0.41522 -0.39566 -0.37949 Alpha occ. eigenvalues -- -0.37459 -0.35486 -0.34951 -0.32155 -0.31255 Alpha occ. eigenvalues -- -0.26450 -0.25203 Alpha virt. eigenvalues -- -0.05726 -0.02115 -0.00304 0.00037 0.01545 Alpha virt. eigenvalues -- 0.01591 0.03065 0.03665 0.03893 0.04862 Alpha virt. eigenvalues -- 0.05507 0.06334 0.06682 0.06744 0.07345 Alpha virt. eigenvalues -- 0.08998 0.09601 0.09861 0.10074 0.10698 Alpha virt. eigenvalues -- 0.11233 0.12517 0.12975 0.13485 0.14700 Alpha virt. eigenvalues -- 0.15105 0.15428 0.15712 0.16133 0.17136 Alpha virt. eigenvalues -- 0.17397 0.18059 0.18897 0.19456 0.19802 Alpha virt. eigenvalues -- 0.20333 0.20477 0.20901 0.21563 0.21731 Alpha virt. eigenvalues -- 0.22148 0.22552 0.22976 0.23806 0.24290 Alpha virt. eigenvalues -- 0.24769 0.25310 0.25933 0.26426 0.26645 Alpha virt. eigenvalues -- 0.28224 0.29887 0.30022 0.31418 0.32548 Alpha virt. eigenvalues -- 0.33096 0.34189 0.34786 0.39561 0.41611 Alpha virt. eigenvalues -- 0.42748 0.43189 0.45017 0.45454 0.47539 Alpha virt. eigenvalues -- 0.48841 0.50126 0.50912 0.51216 0.51602 Alpha virt. eigenvalues -- 0.51700 0.52765 0.53430 0.54325 0.55273 Alpha virt. eigenvalues -- 0.55762 0.56285 0.58244 0.59344 0.59656 Alpha virt. eigenvalues -- 0.61904 0.62551 0.63050 0.63667 0.63851 Alpha virt. eigenvalues -- 0.64003 0.64730 0.65566 0.67118 0.67927 Alpha virt. eigenvalues -- 0.69389 0.69809 0.70609 0.72336 0.73011 Alpha virt. eigenvalues -- 0.73531 0.74703 0.76329 0.76970 0.78004 Alpha virt. eigenvalues -- 0.78668 0.78938 0.80139 0.81332 0.83183 Alpha virt. eigenvalues -- 0.83585 0.84697 0.85582 0.86313 0.87606 Alpha virt. eigenvalues -- 0.88486 0.90798 0.91195 0.95769 0.96940 Alpha virt. eigenvalues -- 1.00981 1.02429 1.05580 1.06797 1.09449 Alpha virt. eigenvalues -- 1.11083 1.13224 1.14337 1.16304 1.17910 Alpha virt. eigenvalues -- 1.21090 1.22668 1.22836 1.25377 1.26334 Alpha virt. eigenvalues -- 1.28387 1.31525 1.32590 1.32937 1.33938 Alpha virt. eigenvalues -- 1.34254 1.36006 1.37489 1.39317 1.42311 Alpha virt. eigenvalues -- 1.44185 1.47175 1.48722 1.50219 1.52315 Alpha virt. eigenvalues -- 1.55796 1.56347 1.59279 1.61768 1.64247 Alpha virt. eigenvalues -- 1.65899 1.67269 1.70798 1.75872 1.77299 Alpha virt. eigenvalues -- 1.79218 1.80378 1.83675 1.87948 1.90413 Alpha virt. eigenvalues -- 1.91655 1.93134 1.94697 1.98347 1.99622 Alpha virt. eigenvalues -- 2.02119 2.04084 2.08600 2.13127 2.15584 Alpha virt. eigenvalues -- 2.17330 2.20597 2.23398 2.23558 2.27019 Alpha virt. eigenvalues -- 2.30304 2.30975 2.33355 2.34152 2.37445 Alpha virt. eigenvalues -- 2.37940 2.41157 2.46171 2.48782 2.52118 Alpha virt. eigenvalues -- 2.55372 2.60108 2.65893 2.66558 2.66666 Alpha virt. eigenvalues -- 2.69127 2.70878 2.73647 2.75037 2.76105 Alpha virt. eigenvalues -- 2.76775 2.79295 2.81527 2.83995 2.84287 Alpha virt. eigenvalues -- 2.85617 2.89183 2.89642 2.93391 2.96330 Alpha virt. eigenvalues -- 2.97953 3.05294 3.07218 3.09043 3.11388 Alpha virt. eigenvalues -- 3.13146 3.14968 3.17219 3.17852 3.18874 Alpha virt. eigenvalues -- 3.23695 3.25976 3.28105 3.29018 3.30564 Alpha virt. eigenvalues -- 3.31512 3.34369 3.34728 3.38676 3.41948 Alpha virt. eigenvalues -- 3.42894 3.45235 3.47619 3.48603 3.49347 Alpha virt. eigenvalues -- 3.52816 3.54425 3.55590 3.55928 3.57878 Alpha virt. eigenvalues -- 3.61599 3.61616 3.63639 3.67389 3.67706 Alpha virt. eigenvalues -- 3.68760 3.72691 3.74351 3.75386 3.76380 Alpha virt. eigenvalues -- 3.77850 3.80689 3.83233 3.86149 3.87998 Alpha virt. eigenvalues -- 3.91138 3.93741 3.94863 3.97631 3.98581 Alpha virt. eigenvalues -- 4.07206 4.12059 4.18461 4.23324 4.25417 Alpha virt. eigenvalues -- 4.31520 4.47934 4.54755 4.58721 4.66280 Alpha virt. eigenvalues -- 4.82170 4.89489 5.29098 14.73298 23.65728 Alpha virt. eigenvalues -- 23.90783 24.00572 24.01202 24.06147 24.09393 Alpha virt. eigenvalues -- 24.11407 24.17138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.431744 0.315986 0.249331 -0.482188 0.065625 0.222719 2 C 0.315986 5.159611 0.277971 0.313464 -0.438934 0.134968 3 C 0.249331 0.277971 5.479364 0.010427 0.184870 -0.396681 4 C -0.482188 0.313464 0.010427 6.811660 -0.079555 -0.499477 5 C 0.065625 -0.438934 0.184870 -0.079555 6.242802 -0.102659 6 C 0.222719 0.134968 -0.396681 -0.499477 -0.102659 6.383259 7 H -0.040757 0.022080 -0.002769 0.009066 -0.036773 0.405590 8 C -0.023942 -0.009026 -0.072041 0.009030 -0.441828 0.051692 9 C -0.037128 0.014841 0.010608 0.144289 0.096581 -0.080761 10 H 0.000485 0.000018 -0.000355 -0.006767 0.035066 0.005733 11 H -0.003612 0.000642 -0.000796 0.025195 0.007806 -0.024932 12 H 0.014290 -0.002434 0.005954 0.003078 -0.058559 -0.008959 13 H -0.007356 0.022419 -0.043625 0.395715 -0.069110 0.028327 14 H 0.027112 -0.076671 0.432260 -0.075542 0.037883 -0.008347 15 H -0.076124 0.432261 -0.075023 0.028206 -0.004471 0.030831 16 H 0.423668 -0.063780 0.026269 -0.013631 0.011036 -0.050548 17 H 0.002059 -0.001746 0.017979 -0.019532 -0.029172 0.002752 18 B 0.015371 0.004971 0.042779 0.033379 -0.148195 0.040807 19 H 0.020055 0.003467 -0.009581 -0.047120 -0.123441 0.125484 20 H -0.010374 0.001669 0.019865 0.081736 -0.045444 -0.043632 7 8 9 10 11 12 1 C -0.040757 -0.023942 -0.037128 0.000485 -0.003612 0.014290 2 C 0.022080 -0.009026 0.014841 0.000018 0.000642 -0.002434 3 C -0.002769 -0.072041 0.010608 -0.000355 -0.000796 0.005954 4 C 0.009066 0.009030 0.144289 -0.006767 0.025195 0.003078 5 C -0.036773 -0.441828 0.096581 0.035066 0.007806 -0.058559 6 C 0.405590 0.051692 -0.080761 0.005733 -0.024932 -0.008959 7 H 0.580198 -0.021266 0.000609 -0.000051 0.000111 0.005775 8 C -0.021266 6.221215 -0.169273 -0.055915 -0.087560 0.406502 9 C 0.000609 -0.169273 5.426175 0.404259 0.456153 -0.057799 10 H -0.000051 -0.055915 0.404259 0.569478 -0.029754 -0.006703 11 H 0.000111 -0.087560 0.456153 -0.029754 0.569562 -0.005703 12 H 0.005775 0.406502 -0.057799 -0.006703 -0.005703 0.635995 13 H -0.000408 0.016033 -0.005386 -0.000202 0.000287 -0.000209 14 H 0.000103 -0.001682 0.000534 -0.000002 0.000014 0.000029 15 H -0.000427 0.001198 -0.000027 0.000000 -0.000001 -0.000004 16 H -0.006397 0.003181 0.000053 -0.000001 0.000001 -0.000079 17 H 0.000060 -0.024460 0.404778 -0.029509 -0.034881 0.009242 18 B -0.002260 0.265685 -0.026479 -0.010593 0.007719 -0.025043 19 H -0.000321 -0.024385 -0.003284 0.000154 -0.000273 -0.003130 20 H 0.000017 -0.094600 0.018691 0.000408 0.000055 0.003756 13 14 15 16 17 18 1 C -0.007356 0.027112 -0.076124 0.423668 0.002059 0.015371 2 C 0.022419 -0.076671 0.432261 -0.063780 -0.001746 0.004971 3 C -0.043625 0.432260 -0.075023 0.026269 0.017979 0.042779 4 C 0.395715 -0.075542 0.028206 -0.013631 -0.019532 0.033379 5 C -0.069110 0.037883 -0.004471 0.011036 -0.029172 -0.148195 6 C 0.028327 -0.008347 0.030831 -0.050548 0.002752 0.040807 7 H -0.000408 0.000103 -0.000427 -0.006397 0.000060 -0.002260 8 C 0.016033 -0.001682 0.001198 0.003181 -0.024460 0.265685 9 C -0.005386 0.000534 -0.000027 0.000053 0.404778 -0.026479 10 H -0.000202 -0.000002 0.000000 -0.000001 -0.029509 -0.010593 11 H 0.000287 0.000014 -0.000001 0.000001 -0.034881 0.007719 12 H -0.000209 0.000029 -0.000004 -0.000079 0.009242 -0.025043 13 H 0.584075 -0.006085 -0.000452 0.000105 0.001212 -0.001329 14 H -0.006085 0.591261 -0.005687 -0.000425 0.000033 -0.000069 15 H -0.000452 -0.005687 0.590471 -0.005620 0.000000 -0.000460 16 H 0.000105 -0.000425 -0.005620 0.590808 -0.000001 -0.000235 17 H 0.001212 0.000033 0.000000 -0.000001 0.576838 0.003541 18 B -0.001329 -0.000069 -0.000460 -0.000235 0.003541 3.825435 19 H -0.000009 0.000000 -0.000000 0.000003 0.000013 0.452551 20 H -0.000938 0.000015 0.000001 -0.000001 0.002729 0.459730 19 20 1 C 0.020055 -0.010374 2 C 0.003467 0.001669 3 C -0.009581 0.019865 4 C -0.047120 0.081736 5 C -0.123441 -0.045444 6 C 0.125484 -0.043632 7 H -0.000321 0.000017 8 C -0.024385 -0.094600 9 C -0.003284 0.018691 10 H 0.000154 0.000408 11 H -0.000273 0.000055 12 H -0.003130 0.003756 13 H -0.000009 -0.000938 14 H 0.000000 0.000015 15 H -0.000000 0.000001 16 H 0.000003 -0.000001 17 H 0.000013 0.002729 18 B 0.452551 0.459730 19 H 0.653841 -0.018872 20 H -0.018872 0.657292 Mulliken charges: 1 1 C -0.106963 2 C -0.111778 3 C -0.156803 4 C -0.641434 5 C 0.896472 6 C -0.216168 7 H 0.087820 8 C 0.051441 9 C -0.597433 10 H 0.124248 11 H 0.119967 12 H 0.083999 13 H 0.086938 14 H 0.085266 15 H 0.085330 16 H 0.085595 17 H 0.118064 18 B 0.062694 19 H -0.025153 20 H -0.032102 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021368 2 C -0.026449 3 C -0.071537 4 C -0.554496 5 C 0.896472 6 C -0.128348 8 C 0.135440 9 C -0.235154 18 B 0.005439 APT charges: 1 1 C -0.028285 2 C -0.042683 3 C -0.019087 4 C -0.058471 5 C -0.032479 6 C -0.040184 7 H 0.033718 8 C -0.215990 9 C 0.100378 10 H -0.026841 11 H -0.029577 12 H -0.033164 13 H 0.043939 14 H 0.027321 15 H 0.032149 16 H 0.027900 17 H -0.007706 18 B 0.612950 19 H -0.175388 20 H -0.168501 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000385 2 C -0.010535 3 C 0.008234 4 C -0.014532 5 C -0.032479 6 C -0.006466 8 C -0.249154 9 C 0.036254 18 B 0.269061 Electronic spatial extent (au): = 1239.8164 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4799 Y= 0.1702 Z= -0.7884 Tot= 0.9385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8949 YY= -53.2508 ZZ= -61.3683 XY= 0.0776 XZ= 1.4714 YZ= 2.5373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6097 YY= 2.2539 ZZ= -5.8636 XY= 0.0776 XZ= 1.4714 YZ= 2.5373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2579 YYY= 5.7940 ZZZ= -13.0433 XYY= 7.9646 XXY= -0.7785 XXZ= -4.0931 XZZ= 1.8048 YZZ= 2.0720 YYZ= -4.1813 XYZ= 0.9975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.9554 YYYY= -378.7055 ZZZZ= -248.8630 XXXY= 4.6847 XXXZ= 13.3276 YYYX= -8.2055 YYYZ= 22.6780 ZZZX= 24.6914 ZZZY= 7.2426 XXYY= -256.2402 XXZZ= -256.6308 YYZZ= -111.6891 XXYZ= 9.3521 YYXZ= 6.8821 ZZXY= -3.3137 N-N= 4.006478251798D+02 E-N=-1.580028439538D+03 KE= 3.348199112303D+02 Exact polarizability: 140.633 2.235 107.463 -5.015 3.124 81.346 Approx polarizability: 206.877 5.713 177.535 -8.413 11.692 121.509 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8977 -3.0381 -0.0008 -0.0006 -0.0004 4.8479 Low frequencies --- 49.0587 114.3322 195.0806 Diagonal vibrational polarizability: 11.1196738 4.4156081 9.4430983 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 -- 49.0503 114.3312 195.0806 Red. masses -- 2.8707 3.1577 2.0760 Frc consts -- 0.0041 0.0243 0.0465 IR Inten -- 0.1587 0.8286 7.8341 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.15 -0.03 -0.03 0.05 -0.02 0.00 -0.01 2 6 0.00 0.00 -0.03 -0.03 -0.05 0.16 -0.06 0.03 -0.07 3 6 -0.00 -0.04 0.13 -0.02 -0.03 0.08 -0.08 0.00 0.00 4 6 -0.00 -0.05 0.15 -0.02 0.01 -0.07 -0.07 -0.05 0.07 5 6 0.00 -0.02 0.03 -0.03 0.03 -0.13 -0.03 -0.06 0.05 6 6 0.01 0.01 -0.12 -0.03 0.01 -0.10 -0.02 -0.05 0.07 7 1 0.01 0.03 -0.21 -0.04 0.03 -0.14 0.00 -0.07 0.10 8 6 0.00 -0.02 0.06 -0.02 0.01 -0.05 -0.03 -0.01 -0.03 9 6 0.02 -0.11 -0.15 -0.13 -0.04 0.03 0.10 0.08 -0.06 10 1 0.01 -0.08 -0.07 -0.13 -0.07 0.23 0.14 0.03 -0.49 11 1 0.02 -0.32 -0.21 -0.31 -0.10 -0.05 0.44 0.33 0.12 12 1 0.01 -0.12 0.20 -0.06 -0.03 0.02 -0.06 0.00 -0.03 13 1 -0.01 -0.08 0.27 -0.02 0.02 -0.11 -0.10 -0.09 0.09 14 1 -0.01 -0.06 0.23 -0.01 -0.05 0.15 -0.11 0.01 -0.01 15 1 -0.00 0.02 -0.05 -0.03 -0.09 0.30 -0.07 0.08 -0.15 16 1 0.01 0.06 -0.27 -0.03 -0.04 0.10 0.00 0.03 -0.03 17 1 0.06 0.01 -0.32 -0.04 -0.00 -0.04 -0.16 -0.07 0.16 18 5 -0.04 0.20 0.10 0.31 0.10 -0.01 0.18 0.04 -0.02 19 1 -0.02 0.27 0.27 0.44 0.14 0.02 0.22 0.04 -0.03 20 1 -0.08 0.31 -0.03 0.43 0.15 -0.03 0.34 0.07 -0.01 4 5 6 A A A Frequencies -- 232.8755 234.5618 313.0453 Red. masses -- 1.2845 3.2457 2.6890 Frc consts -- 0.0410 0.1052 0.1553 IR Inten -- 1.6117 5.0014 0.7008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.07 -0.04 0.01 -0.08 -0.00 -0.02 2 6 -0.02 0.03 -0.03 0.02 -0.04 -0.12 -0.05 -0.04 0.09 3 6 -0.05 0.01 -0.00 0.10 -0.00 0.01 -0.01 0.02 -0.04 4 6 -0.04 -0.04 0.03 0.07 0.09 0.16 -0.01 0.09 -0.08 5 6 -0.01 -0.04 0.01 -0.01 0.13 0.12 -0.03 0.07 0.01 6 6 0.01 -0.03 0.04 -0.09 0.06 0.14 -0.08 0.06 -0.09 7 1 0.03 -0.05 0.06 -0.18 0.08 0.20 -0.13 0.10 -0.15 8 6 -0.02 -0.00 -0.02 -0.00 0.04 -0.05 0.00 0.00 0.14 9 6 0.06 0.06 -0.01 -0.12 -0.10 -0.13 0.16 -0.01 -0.10 10 1 -0.04 0.33 0.47 -0.10 -0.20 -0.02 0.13 0.12 -0.21 11 1 -0.24 -0.30 -0.20 -0.22 -0.21 -0.19 0.36 -0.25 -0.11 12 1 -0.06 0.02 -0.04 0.17 0.05 -0.10 0.02 -0.01 0.15 13 1 -0.05 -0.06 0.05 0.13 0.13 0.23 0.01 0.11 -0.12 14 1 -0.07 0.02 -0.01 0.19 -0.03 -0.02 0.04 0.01 -0.06 15 1 -0.03 0.07 -0.08 0.04 -0.09 -0.29 -0.04 -0.11 0.21 16 1 0.03 0.03 0.02 -0.15 -0.09 -0.03 -0.10 -0.02 -0.03 17 1 0.53 0.22 -0.27 -0.15 -0.00 -0.25 0.19 0.11 -0.28 18 5 0.04 -0.02 -0.03 0.11 -0.09 -0.09 0.05 -0.15 0.13 19 1 0.02 -0.04 -0.07 0.25 -0.11 -0.22 0.12 -0.23 -0.08 20 1 0.10 -0.03 0.00 0.08 -0.19 0.02 0.07 -0.31 0.32 7 8 9 A A A Frequencies -- 369.0569 413.1966 429.4382 Red. masses -- 1.0374 2.7629 2.7184 Frc consts -- 0.0832 0.2779 0.2954 IR Inten -- 1.4745 0.0103 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 -0.04 0.19 -0.10 -0.04 0.03 2 6 0.01 0.00 0.00 0.01 0.01 -0.00 -0.09 -0.04 -0.01 3 6 0.00 0.01 -0.01 0.00 0.04 -0.19 -0.02 0.03 -0.04 4 6 0.01 -0.00 0.01 -0.00 -0.07 0.19 -0.03 0.09 0.06 5 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.08 0.02 6 6 0.00 0.01 -0.02 0.02 0.03 -0.19 -0.08 0.06 -0.04 7 1 0.01 0.01 -0.05 0.05 0.07 -0.42 -0.18 0.11 -0.11 8 6 -0.01 0.01 0.01 -0.02 0.04 0.02 0.12 -0.14 -0.09 9 6 -0.03 -0.01 -0.02 -0.04 0.02 -0.02 0.16 -0.10 0.11 10 1 -0.02 -0.05 -0.03 -0.02 -0.01 -0.05 0.12 0.02 0.20 11 1 -0.02 -0.03 -0.02 -0.02 0.02 -0.02 0.08 0.04 0.13 12 1 -0.03 0.01 0.01 -0.03 0.02 0.04 0.24 -0.12 -0.15 13 1 0.01 -0.01 0.05 -0.01 -0.14 0.43 -0.01 0.09 0.11 14 1 0.00 0.01 -0.02 -0.02 0.10 -0.41 0.07 0.01 -0.10 15 1 0.01 0.00 0.01 0.01 0.02 -0.01 -0.08 -0.08 -0.02 16 1 0.01 0.00 0.03 0.03 -0.09 0.43 -0.12 -0.07 0.07 17 1 -0.06 0.01 -0.04 -0.08 0.04 -0.04 0.32 -0.21 0.26 18 5 -0.00 -0.01 0.01 0.00 0.00 0.02 -0.00 0.05 -0.08 19 1 -0.68 -0.18 -0.04 0.18 0.02 -0.04 -0.21 0.13 0.24 20 1 0.68 0.11 0.06 -0.16 -0.07 0.06 0.04 0.29 -0.36 10 11 12 A A A Frequencies -- 510.0569 549.0317 635.0211 Red. masses -- 3.2467 3.5220 6.4021 Frc consts -- 0.4977 0.6255 1.5211 IR Inten -- 27.0541 1.2894 0.0347 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.13 -0.02 -0.08 -0.07 0.30 -0.19 -0.04 2 6 0.05 -0.04 0.20 -0.19 -0.03 0.05 0.02 -0.14 -0.04 3 6 0.03 0.02 -0.14 -0.10 0.07 -0.02 -0.22 -0.27 -0.06 4 6 0.02 -0.01 0.01 -0.05 0.02 0.02 -0.27 0.16 0.03 5 6 -0.04 -0.07 0.30 0.16 -0.03 0.08 -0.02 0.14 0.03 6 6 0.01 0.02 0.00 0.02 -0.15 -0.01 0.20 0.23 0.05 7 1 0.05 0.08 -0.27 -0.08 -0.09 -0.10 0.05 0.28 0.08 8 6 -0.10 -0.05 -0.04 0.24 0.20 0.02 0.01 0.01 0.01 9 6 -0.04 0.02 -0.01 -0.01 -0.00 0.00 -0.01 0.03 -0.01 10 1 -0.06 0.09 0.04 0.10 -0.40 0.16 -0.01 0.03 -0.00 11 1 -0.08 0.04 -0.01 -0.25 -0.03 -0.08 -0.01 0.01 -0.01 12 1 0.03 -0.01 -0.13 0.20 0.19 0.05 0.03 0.02 0.00 13 1 0.05 0.07 -0.25 -0.20 -0.07 -0.13 -0.14 0.26 0.06 14 1 0.01 0.10 -0.46 -0.02 0.07 -0.15 -0.06 -0.33 -0.07 15 1 0.05 -0.07 0.32 -0.19 -0.00 0.06 -0.05 0.28 0.07 16 1 0.00 0.10 -0.44 0.12 0.05 -0.17 0.17 -0.30 -0.05 17 1 0.04 -0.02 0.04 -0.30 0.09 -0.11 -0.01 0.04 -0.03 18 5 0.01 0.02 -0.08 0.01 0.04 -0.03 -0.00 0.00 0.02 19 1 0.10 0.08 0.02 -0.11 -0.07 -0.24 -0.01 -0.01 -0.00 20 1 0.09 0.11 -0.17 -0.11 -0.13 0.13 0.02 -0.01 0.04 13 14 15 A A A Frequencies -- 708.2980 744.2198 767.3238 Red. masses -- 1.6290 3.3393 2.0655 Frc consts -- 0.4815 1.0897 0.7165 IR Inten -- 43.1971 5.2410 17.8310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.13 0.08 -0.14 -0.01 -0.02 0.03 0.03 2 6 -0.00 -0.02 0.06 -0.15 -0.01 -0.07 0.03 0.04 -0.13 3 6 0.00 0.03 -0.13 0.05 0.16 0.06 -0.01 -0.04 0.01 4 6 -0.00 -0.01 0.06 0.04 0.16 -0.02 -0.01 -0.02 -0.11 5 6 0.01 0.02 -0.09 0.12 0.00 0.08 -0.02 -0.05 0.19 6 6 -0.00 -0.01 0.06 0.08 -0.11 -0.08 -0.01 0.04 -0.09 7 1 -0.01 -0.11 0.49 -0.04 -0.10 0.02 0.01 0.00 0.04 8 6 0.00 -0.00 0.00 -0.13 -0.11 0.00 0.01 0.04 0.02 9 6 0.00 -0.00 0.00 -0.10 0.08 -0.05 0.03 -0.03 0.02 10 1 -0.00 0.00 -0.01 -0.17 0.31 -0.13 0.06 -0.13 0.07 11 1 0.02 -0.00 0.01 0.04 0.05 -0.01 -0.03 -0.04 -0.00 12 1 -0.02 0.00 0.00 -0.01 -0.01 -0.17 0.06 0.04 0.02 13 1 -0.01 -0.12 0.49 -0.06 0.07 0.06 0.01 -0.04 0.04 14 1 0.00 -0.04 0.19 0.26 0.03 0.27 -0.07 -0.15 0.54 15 1 -0.01 -0.14 0.58 -0.15 -0.07 0.14 0.03 -0.09 0.44 16 1 0.00 -0.05 0.20 0.25 -0.06 0.25 -0.05 -0.12 0.53 17 1 0.01 -0.00 0.00 0.06 0.05 -0.03 -0.04 -0.01 -0.00 18 5 -0.00 0.00 -0.00 -0.01 -0.08 0.05 -0.00 0.04 -0.07 19 1 -0.00 0.00 -0.00 0.08 0.09 0.43 0.03 -0.00 -0.21 20 1 -0.01 -0.00 0.00 0.09 0.16 -0.20 0.02 -0.02 0.01 16 17 18 A A A Frequencies -- 808.0748 853.3165 887.4593 Red. masses -- 1.6321 1.2513 1.7651 Frc consts -- 0.6279 0.5368 0.8190 IR Inten -- 8.1829 0.0069 11.0582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.01 0.00 0.02 -0.07 -0.03 0.02 -0.01 2 6 0.04 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.04 3 6 -0.02 -0.06 -0.02 0.00 -0.01 0.07 -0.00 -0.01 -0.01 4 6 -0.01 -0.06 -0.02 -0.00 -0.02 0.07 -0.00 -0.01 0.03 5 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 6 6 -0.02 0.03 0.00 0.00 0.02 -0.08 -0.01 0.01 0.03 7 1 0.00 0.02 0.02 -0.01 -0.11 0.50 0.00 0.05 -0.14 8 6 0.10 0.03 -0.02 -0.00 0.00 0.00 0.09 -0.06 -0.12 9 6 -0.03 0.08 -0.03 0.00 -0.00 0.00 -0.03 0.04 -0.11 10 1 0.02 -0.09 -0.02 0.01 -0.01 -0.00 -0.08 0.14 0.14 11 1 -0.07 -0.03 -0.07 0.00 -0.01 -0.00 -0.31 0.48 -0.07 12 1 0.17 0.20 -0.29 -0.01 0.01 -0.01 0.15 -0.21 0.08 13 1 -0.01 -0.05 -0.04 0.01 0.12 -0.48 0.01 0.05 -0.17 14 1 -0.10 -0.04 0.03 0.01 0.11 -0.47 -0.01 -0.02 0.05 15 1 0.04 -0.00 0.06 -0.00 0.00 -0.01 0.00 -0.07 0.21 16 1 -0.09 -0.01 0.05 -0.00 -0.11 0.47 -0.04 -0.02 0.09 17 1 -0.17 0.17 -0.15 -0.00 0.00 -0.00 0.16 -0.22 0.26 18 5 0.03 -0.13 0.08 -0.00 0.00 -0.00 -0.02 0.02 0.16 19 1 -0.04 0.09 0.68 -0.01 -0.00 -0.02 0.00 -0.06 -0.03 20 1 -0.04 0.24 -0.36 0.01 -0.00 0.00 0.03 -0.18 0.42 19 20 21 A A A Frequencies -- 928.7222 979.8416 982.4677 Red. masses -- 1.4120 1.3840 1.4164 Frc consts -- 0.7176 0.7829 0.8055 IR Inten -- 2.6014 2.2296 37.2776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.00 0.03 -0.09 0.02 -0.01 -0.02 2 6 -0.00 0.02 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.01 3 6 0.01 0.01 -0.01 -0.00 -0.02 0.08 0.01 0.01 0.03 4 6 -0.00 -0.01 0.10 0.00 0.02 -0.09 0.00 -0.00 -0.01 5 6 -0.01 0.01 -0.06 0.00 -0.00 0.00 -0.01 0.00 -0.02 6 6 0.00 -0.03 0.09 -0.00 -0.02 0.08 -0.00 -0.00 0.03 7 1 0.02 0.10 -0.51 0.01 0.10 -0.45 -0.01 0.04 -0.15 8 6 -0.02 0.02 0.02 0.01 -0.01 0.01 -0.04 0.03 -0.05 9 6 0.01 -0.01 0.03 -0.02 0.01 -0.00 0.08 -0.03 0.02 10 1 0.01 -0.01 -0.06 -0.04 0.07 -0.03 0.14 -0.27 0.11 11 1 0.11 -0.15 0.03 0.03 0.00 0.01 -0.10 -0.04 -0.03 12 1 -0.11 0.03 0.02 0.01 -0.05 0.07 -0.04 0.18 -0.27 13 1 0.01 0.15 -0.52 -0.01 -0.11 0.45 -0.01 -0.03 0.08 14 1 0.02 -0.00 0.03 0.00 0.10 -0.46 0.01 0.05 -0.14 15 1 -0.00 -0.13 0.55 0.00 0.00 -0.02 -0.00 -0.01 0.07 16 1 0.02 -0.01 0.03 -0.01 -0.11 0.50 0.02 -0.03 0.08 17 1 -0.03 0.06 -0.07 0.03 0.01 -0.01 -0.10 -0.01 -0.00 18 5 0.02 -0.01 -0.02 0.03 0.00 -0.01 -0.15 -0.01 0.04 19 1 -0.08 -0.01 0.01 -0.12 -0.03 -0.01 0.55 0.14 0.06 20 1 -0.09 0.03 -0.10 -0.13 -0.01 -0.04 0.56 0.06 0.16 22 23 24 A A A Frequencies -- 998.7143 1016.4950 1037.2397 Red. masses -- 1.3088 4.6613 2.0199 Frc consts -- 0.7691 2.8377 1.2804 IR Inten -- 0.1001 0.6705 2.3449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.08 0.00 -0.01 0.01 0.05 -0.09 -0.02 2 6 -0.01 0.02 -0.09 0.32 0.05 0.01 -0.04 -0.03 -0.01 3 6 -0.00 -0.03 0.08 0.02 0.02 0.02 0.04 0.14 0.04 4 6 0.01 -0.00 -0.04 -0.21 0.26 0.04 0.02 -0.05 -0.02 5 6 0.01 0.00 0.00 -0.07 -0.03 0.01 -0.10 -0.05 0.00 6 6 0.00 0.02 -0.03 -0.10 -0.28 -0.08 0.02 0.12 0.02 7 1 -0.01 -0.04 0.25 -0.06 -0.33 0.01 -0.02 0.12 0.06 8 6 0.01 -0.01 0.01 -0.01 0.01 -0.06 -0.06 -0.02 -0.06 9 6 -0.01 0.00 -0.01 0.07 0.01 -0.00 0.10 0.03 -0.00 10 1 -0.02 0.04 -0.01 0.14 -0.27 0.14 0.23 -0.44 0.20 11 1 0.01 0.02 0.00 -0.16 0.03 -0.07 -0.26 0.04 -0.11 12 1 0.04 -0.01 0.02 -0.24 0.03 -0.04 -0.35 0.02 -0.06 13 1 -0.00 -0.08 0.26 -0.18 0.28 0.18 -0.08 -0.13 0.03 14 1 -0.00 0.11 -0.51 0.04 0.05 -0.06 0.03 0.15 0.01 15 1 -0.01 -0.13 0.55 0.34 0.01 0.05 -0.02 -0.11 -0.01 16 1 -0.00 0.12 -0.48 -0.01 -0.03 -0.06 -0.06 -0.18 -0.06 17 1 0.02 -0.01 0.01 -0.14 0.02 -0.01 -0.26 0.06 -0.02 18 5 0.00 0.00 -0.01 0.04 -0.00 0.05 0.08 0.00 0.05 19 1 -0.01 -0.00 -0.01 -0.16 -0.04 0.07 -0.31 -0.08 0.05 20 1 -0.01 -0.00 -0.00 -0.17 -0.04 0.03 -0.33 -0.06 0.01 25 26 27 A A A Frequencies -- 1052.7265 1078.1258 1095.1203 Red. masses -- 1.9058 2.0246 1.4594 Frc consts -- 1.2444 1.3865 1.0312 IR Inten -- 5.8357 16.7906 6.3865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.15 0.04 0.07 -0.03 -0.01 0.02 -0.01 -0.00 2 6 -0.12 -0.04 -0.01 -0.05 0.06 0.01 -0.01 0.01 0.00 3 6 0.02 -0.13 -0.03 -0.01 -0.05 -0.01 -0.01 -0.01 -0.00 4 6 0.02 0.08 0.02 0.08 -0.03 -0.02 0.02 0.00 0.01 5 6 -0.01 -0.03 -0.00 -0.09 0.05 0.02 -0.02 0.01 -0.02 6 6 0.07 -0.02 -0.01 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 7 1 0.40 -0.14 -0.01 -0.13 -0.05 0.02 -0.06 0.01 -0.01 8 6 -0.03 -0.03 -0.03 -0.08 0.13 -0.08 -0.03 0.08 0.10 9 6 0.05 0.03 0.00 0.03 -0.11 0.00 0.05 -0.01 -0.09 10 1 0.12 -0.25 0.08 -0.02 0.07 0.02 0.05 -0.09 0.25 11 1 -0.13 -0.01 -0.06 0.10 0.01 0.06 -0.28 0.36 -0.08 12 1 -0.25 -0.01 -0.01 0.18 0.26 -0.34 -0.12 -0.19 0.51 13 1 0.22 0.23 0.09 0.33 0.15 0.09 0.10 0.07 -0.00 14 1 0.40 -0.27 -0.07 -0.08 -0.03 -0.02 -0.02 -0.00 -0.01 15 1 -0.12 -0.13 -0.03 -0.10 0.36 0.08 -0.02 0.10 0.03 16 1 0.17 0.34 0.07 0.30 0.14 0.03 0.07 0.03 0.01 17 1 -0.17 0.07 -0.04 0.23 -0.22 0.14 0.06 -0.24 0.25 18 5 0.02 0.00 0.02 0.06 0.00 0.08 -0.01 -0.09 -0.07 19 1 -0.07 -0.02 0.01 -0.23 -0.04 0.13 0.10 0.02 0.12 20 1 -0.08 -0.02 0.02 -0.22 -0.07 0.09 0.09 0.19 -0.37 28 29 30 A A A Frequencies -- 1125.5459 1170.6891 1184.4333 Red. masses -- 1.7364 2.7923 1.1310 Frc consts -- 1.2961 2.2547 0.9349 IR Inten -- 5.7248 22.7285 0.0139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.07 0.06 0.01 -0.04 -0.03 -0.01 2 6 0.00 -0.06 -0.01 0.04 -0.00 -0.00 -0.01 0.07 0.02 3 6 0.04 0.05 0.01 -0.06 -0.07 -0.02 0.05 -0.02 -0.00 4 6 -0.09 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 5 6 -0.03 -0.02 0.00 0.29 0.05 -0.01 0.00 0.00 -0.00 6 6 0.09 0.03 0.00 0.00 0.01 0.01 0.02 -0.01 -0.00 7 1 0.46 -0.11 -0.00 -0.32 0.15 -0.03 0.18 -0.07 -0.01 8 6 -0.03 0.15 -0.02 -0.20 -0.02 0.06 -0.00 -0.00 0.01 9 6 -0.00 -0.10 -0.02 0.07 -0.03 -0.05 0.00 0.00 -0.00 10 1 -0.09 0.20 0.02 0.08 -0.11 0.19 0.00 -0.00 0.01 11 1 0.11 0.08 0.07 -0.22 0.15 -0.08 -0.01 0.01 -0.01 12 1 0.12 0.16 -0.05 0.01 0.24 -0.39 0.02 -0.00 -0.00 13 1 -0.34 -0.18 -0.04 -0.31 -0.25 -0.10 -0.12 -0.10 -0.03 14 1 0.21 -0.00 0.00 -0.15 -0.04 -0.01 0.45 -0.16 -0.03 15 1 0.07 -0.44 -0.10 0.04 -0.02 -0.01 -0.11 0.64 0.15 16 1 -0.16 -0.06 -0.02 -0.16 -0.01 0.00 -0.39 -0.31 -0.08 17 1 0.27 -0.23 0.15 -0.07 -0.16 0.15 -0.01 0.00 0.00 18 5 0.01 -0.03 0.02 0.05 0.02 -0.00 -0.00 0.00 0.00 19 1 -0.04 0.01 0.13 -0.19 0.00 0.07 -0.01 -0.01 -0.02 20 1 -0.02 0.03 -0.04 -0.16 -0.10 0.10 0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 1199.2789 1208.9109 1247.4144 Red. masses -- 1.3966 1.1664 1.3615 Frc consts -- 1.1834 1.0044 1.2482 IR Inten -- 2.8125 1.0363 39.0836 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.04 0.03 0.01 0.01 -0.02 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.04 0.01 0.00 0.05 -0.01 -0.00 0.02 0.01 0.00 4 6 -0.03 -0.03 -0.00 -0.05 -0.03 -0.01 -0.02 -0.02 -0.00 5 6 -0.08 0.04 -0.03 -0.01 -0.01 0.01 -0.06 0.04 -0.01 6 6 -0.00 -0.02 0.00 -0.06 0.02 0.00 0.00 -0.02 0.00 7 1 0.09 -0.05 -0.04 -0.46 0.17 0.04 0.15 -0.07 -0.04 8 6 -0.01 -0.07 0.11 0.02 0.01 -0.02 -0.02 -0.03 0.06 9 6 0.02 0.04 -0.03 -0.01 -0.01 0.01 0.01 0.04 -0.01 10 1 0.04 -0.06 0.10 -0.02 0.05 -0.02 0.05 -0.09 0.07 11 1 -0.14 0.10 -0.06 0.04 -0.02 0.02 -0.05 -0.01 -0.04 12 1 0.60 0.13 -0.32 -0.09 -0.04 0.08 0.39 -0.07 0.03 13 1 -0.08 -0.05 -0.04 -0.36 -0.28 -0.07 0.01 0.01 -0.03 14 1 0.12 -0.02 -0.00 0.49 -0.17 -0.03 -0.00 0.02 0.00 15 1 0.01 -0.08 -0.02 0.00 0.03 0.01 0.00 -0.03 -0.01 16 1 0.18 0.11 0.02 0.37 0.29 0.07 0.07 0.03 0.01 17 1 -0.09 0.00 0.03 0.02 0.01 -0.02 -0.07 0.01 0.03 18 5 0.00 0.03 0.04 -0.00 -0.00 -0.01 0.01 0.03 -0.14 19 1 0.02 -0.15 -0.46 0.00 0.03 0.08 -0.11 0.26 0.53 20 1 -0.04 0.22 -0.23 0.02 -0.04 0.04 0.06 -0.44 0.44 34 35 36 A A A Frequencies -- 1321.2043 1354.6424 1381.2649 Red. masses -- 3.2795 1.7249 1.3646 Frc consts -- 3.3729 1.8649 1.5339 IR Inten -- 3.9246 2.8074 1.1864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.09 -0.02 0.05 0.03 0.01 0.03 0.04 0.01 2 6 -0.02 0.12 0.03 0.02 -0.12 -0.03 -0.00 0.02 0.01 3 6 0.13 -0.08 -0.02 -0.06 0.01 0.00 -0.05 0.02 0.00 4 6 -0.08 -0.09 -0.03 0.11 0.06 0.02 -0.02 -0.01 -0.00 5 6 0.01 0.26 0.07 0.01 0.02 0.00 0.03 -0.07 -0.02 6 6 0.13 -0.07 -0.02 -0.12 0.02 0.00 0.03 -0.01 -0.00 7 1 0.11 -0.06 0.01 0.45 -0.20 -0.03 -0.32 0.11 0.03 8 6 -0.06 0.01 -0.12 -0.05 0.02 -0.07 -0.09 0.05 -0.08 9 6 0.04 0.02 0.05 0.03 0.01 0.04 0.01 0.03 0.04 10 1 0.08 -0.09 -0.07 0.03 0.00 -0.06 0.07 -0.15 -0.06 11 1 -0.04 -0.14 -0.02 -0.04 -0.08 -0.01 0.02 -0.19 -0.02 12 1 -0.01 -0.38 0.44 0.30 -0.24 0.24 0.60 -0.29 0.28 13 1 -0.20 -0.20 -0.04 -0.41 -0.35 -0.09 0.21 0.17 0.04 14 1 -0.37 0.09 0.02 -0.16 0.04 0.01 0.24 -0.09 -0.02 15 1 0.02 -0.15 -0.03 -0.05 0.29 0.07 0.03 -0.19 -0.04 16 1 0.22 0.18 0.04 0.14 0.09 0.02 -0.22 -0.16 -0.04 17 1 -0.13 0.13 -0.09 -0.11 0.09 -0.07 -0.01 0.06 -0.00 18 5 -0.01 -0.03 0.05 -0.00 -0.01 0.03 0.00 -0.02 0.03 19 1 0.00 -0.08 -0.06 0.01 -0.03 -0.01 -0.01 -0.04 -0.00 20 1 0.01 0.11 -0.10 -0.02 0.05 -0.04 -0.01 0.05 -0.05 37 38 39 A A A Frequencies -- 1415.0529 1483.8733 1498.2214 Red. masses -- 1.2087 2.1208 1.0510 Frc consts -- 1.4260 2.7513 1.3900 IR Inten -- 2.9139 6.8180 5.3587 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.14 -0.03 -0.01 0.01 0.01 0.00 2 6 -0.00 0.01 0.00 0.02 -0.11 -0.03 -0.01 0.00 0.00 3 6 -0.00 0.00 0.00 0.14 0.02 0.01 0.01 -0.01 -0.00 4 6 -0.01 -0.01 -0.00 -0.10 0.04 0.01 0.01 0.01 0.00 5 6 -0.01 -0.01 -0.00 0.03 -0.15 -0.04 -0.01 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.07 0.07 0.02 0.01 -0.01 -0.00 7 1 -0.04 0.01 0.00 -0.11 0.15 0.03 -0.06 0.01 0.00 8 6 -0.00 0.01 0.00 -0.03 0.04 -0.00 -0.02 -0.01 -0.01 9 6 0.08 -0.10 0.05 0.00 -0.01 0.01 -0.03 -0.04 -0.02 10 1 -0.11 0.51 -0.22 0.01 -0.01 -0.06 -0.00 -0.14 0.51 11 1 -0.43 0.37 0.00 -0.03 0.04 0.01 0.46 0.44 0.27 12 1 0.05 -0.00 0.01 0.25 -0.03 0.02 0.07 -0.05 0.03 13 1 0.07 0.05 0.02 0.10 0.21 0.05 -0.04 -0.02 -0.01 14 1 0.05 -0.02 -0.00 -0.35 0.21 0.05 -0.04 0.01 0.00 15 1 0.01 -0.06 -0.01 -0.10 0.59 0.14 -0.01 -0.01 -0.00 16 1 -0.04 -0.04 -0.01 0.28 0.33 0.08 -0.04 -0.03 -0.01 17 1 -0.36 0.24 -0.36 0.04 0.04 -0.06 -0.03 0.25 -0.39 18 5 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.01 0.02 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 20 1 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 1503.5266 1524.5018 1614.3665 Red. masses -- 1.0719 1.9417 4.9898 Frc consts -- 1.4277 2.6588 7.6619 IR Inten -- 12.3525 9.2851 0.9482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.07 -0.11 -0.03 -0.02 -0.20 -0.05 2 6 0.01 0.01 0.00 0.08 0.03 0.01 -0.06 0.34 0.08 3 6 -0.02 0.01 0.00 -0.10 0.07 0.02 0.09 -0.19 -0.04 4 6 -0.01 -0.02 -0.00 -0.06 -0.10 -0.02 0.08 0.19 0.05 5 6 0.02 0.02 0.00 0.12 0.02 0.01 0.03 -0.25 -0.06 6 6 -0.02 0.01 0.00 -0.09 0.08 0.02 -0.12 0.15 0.03 7 1 0.09 -0.03 -0.01 0.44 -0.11 -0.02 0.28 0.00 0.00 8 6 -0.01 -0.01 0.02 -0.02 -0.00 -0.02 -0.01 0.03 0.01 9 6 -0.03 -0.01 0.04 0.00 -0.01 -0.01 -0.01 -0.00 0.00 10 1 0.12 -0.41 -0.41 -0.04 0.08 0.21 -0.00 0.00 -0.04 11 1 -0.22 0.33 0.05 0.15 -0.02 0.04 -0.01 -0.01 -0.00 12 1 -0.02 0.02 -0.01 -0.03 -0.03 0.03 0.18 0.01 -0.02 13 1 0.03 0.01 -0.01 0.38 0.24 0.06 -0.33 -0.12 -0.03 14 1 0.08 -0.03 -0.00 0.43 -0.11 -0.02 -0.23 -0.09 -0.02 15 1 0.02 -0.02 -0.01 0.11 -0.02 -0.00 0.08 -0.51 -0.12 16 1 0.05 0.02 0.01 0.36 0.22 0.05 0.23 -0.02 -0.00 17 1 0.60 0.16 -0.25 -0.18 0.00 -0.00 0.04 -0.01 0.01 18 5 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 19 1 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 20 1 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1633.3473 2574.9114 2651.5200 Red. masses -- 5.2294 1.0526 1.1284 Frc consts -- 8.2198 4.1117 4.6742 IR Inten -- 0.8162 105.1053 108.3653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.11 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.15 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.29 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 0.10 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.17 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.29 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.32 0.21 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.01 -0.00 0.02 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 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.04 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 0.02 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.02 -0.01 13 1 -0.23 -0.28 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.32 -0.19 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.16 0.05 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.24 0.30 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 18 5 -0.00 0.00 -0.01 0.00 0.00 -0.07 0.02 -0.11 -0.01 19 1 0.01 0.02 0.01 0.12 -0.58 0.22 -0.15 0.70 -0.28 20 1 0.01 -0.02 0.01 -0.14 0.59 0.48 -0.11 0.46 0.40 46 47 48 A A A Frequencies -- 3020.3890 3043.9229 3076.9111 Red. masses -- 1.0367 1.0838 1.1007 Frc consts -- 5.5720 5.9167 6.1396 IR Inten -- 38.7718 9.3509 26.9530 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 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.07 -0.04 -0.00 0.00 0.00 9 6 -0.02 0.03 -0.03 0.00 0.01 0.01 -0.07 -0.02 0.05 10 1 0.49 0.16 0.01 -0.05 -0.02 0.00 0.70 0.22 0.04 11 1 -0.22 -0.17 0.66 0.01 0.01 -0.02 0.18 0.16 -0.60 12 1 -0.01 -0.04 -0.03 0.12 0.80 0.54 -0.00 -0.01 -0.01 13 1 -0.01 0.01 0.00 -0.01 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 -0.03 -0.37 -0.28 -0.01 -0.17 -0.12 -0.03 -0.15 -0.09 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 0.01 -0.01 0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3089.4814 3157.7141 3164.6371 Red. masses -- 1.1001 1.0858 1.0875 Frc consts -- 6.1868 6.3792 6.4170 IR Inten -- 31.3868 2.5921 0.4009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.03 0.04 0.01 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.03 0.00 0.00 0.04 0.01 0.00 3 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.02 -0.05 -0.01 4 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 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 -0.02 -0.05 -0.01 0.02 0.04 0.01 7 1 -0.00 -0.01 -0.00 0.23 0.61 0.14 -0.18 -0.48 -0.11 8 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.03 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.41 0.11 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.08 -0.08 0.22 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.03 0.18 0.12 0.00 0.01 0.01 -0.00 -0.01 -0.01 13 1 0.03 -0.03 -0.01 0.05 -0.07 -0.02 0.15 -0.18 -0.04 14 1 0.00 0.01 0.00 0.10 0.26 0.06 0.23 0.61 0.15 15 1 0.00 0.00 0.00 -0.37 -0.06 -0.02 -0.45 -0.07 -0.02 16 1 -0.00 0.00 0.00 0.35 -0.43 -0.10 -0.03 0.04 0.01 17 1 0.04 0.68 0.49 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 18 5 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3173.8899 3184.3528 3191.6791 Red. masses -- 1.0916 1.0941 1.0948 Frc consts -- 6.4789 6.5367 6.5708 IR Inten -- 16.3880 21.0214 7.8338 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 -0.03 0.04 0.01 -0.01 0.01 0.00 2 6 -0.03 -0.00 -0.00 -0.05 -0.01 -0.00 -0.03 -0.00 -0.00 3 6 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 -0.02 -0.04 -0.01 4 6 -0.01 0.02 0.00 -0.03 0.03 0.01 0.04 -0.05 -0.01 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.02 -0.04 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 7 1 0.16 0.42 0.10 -0.08 -0.21 -0.05 -0.03 -0.07 -0.02 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 0.16 -0.20 -0.05 0.31 -0.38 -0.09 -0.49 0.59 0.14 14 1 0.17 0.44 0.11 0.03 0.10 0.02 0.16 0.42 0.10 15 1 0.39 0.06 0.02 0.60 0.10 0.03 0.33 0.05 0.01 16 1 -0.36 0.43 0.10 0.35 -0.42 -0.10 0.13 -0.16 -0.04 17 1 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.03 0.02 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 -- 536.379201 1521.116362 1743.516494 X 0.999838 -0.014863 0.010143 Y 0.014711 0.999780 0.014951 Z -0.010363 -0.014799 0.999837 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16148 0.05694 0.04968 Rotational constants (GHZ): 3.36467 1.18646 1.03512 Zero-point vibrational energy 437705.1 (Joules/Mol) 104.61402 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.57 164.50 280.68 335.06 337.48 (Kelvin) 450.40 530.99 594.50 617.87 733.86 789.93 913.65 1019.08 1070.77 1104.01 1162.64 1227.73 1276.86 1336.22 1409.77 1413.55 1436.93 1462.51 1492.36 1514.64 1551.18 1575.63 1619.41 1684.36 1704.14 1725.49 1739.35 1794.75 1900.92 1949.03 1987.33 2035.95 2134.96 2155.61 2163.24 2193.42 2322.71 2350.02 3704.72 3814.95 4345.67 4379.53 4426.99 4445.07 4543.25 4553.21 4566.52 4581.57 4592.11 Zero-point correction= 0.166713 (Hartree/Particle) Thermal correction to Energy= 0.175520 Thermal correction to Enthalpy= 0.176465 Thermal correction to Gibbs Free Energy= 0.133146 Sum of electronic and zero-point Energies= -336.238075 Sum of electronic and thermal Energies= -336.229268 Sum of electronic and thermal Enthalpies= -336.228324 Sum of electronic and thermal Free Energies= -336.271642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.141 34.044 91.172 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.214 Rotational 0.889 2.981 28.744 Vibrational 108.363 28.082 22.215 Vibration 1 0.595 1.978 4.855 Vibration 2 0.607 1.938 3.194 Vibration 3 0.636 1.847 2.179 Vibration 4 0.654 1.791 1.857 Vibration 5 0.654 1.788 1.844 Vibration 6 0.701 1.649 1.346 Vibration 7 0.741 1.536 1.084 Vibration 8 0.777 1.442 0.915 Vibration 9 0.791 1.406 0.860 Vibration 10 0.865 1.228 0.633 Vibration 11 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.571763D-61 -61.242784 -141.016721 Total V=0 0.275316D+16 15.439832 35.551527 Vib (Bot) 0.265483D-74 -74.575963 -171.717501 Vib (Bot) 1 0.421489D+01 0.624786 1.438624 Vib (Bot) 2 0.178971D+01 0.252782 0.582052 Vib (Bot) 3 0.102402D+01 0.010307 0.023733 Vib (Bot) 4 0.844696D+00 -0.073299 -0.168778 Vib (Bot) 5 0.837996D+00 -0.076758 -0.176742 Vib (Bot) 6 0.602971D+00 -0.219704 -0.505886 Vib (Bot) 7 0.493625D+00 -0.306602 -0.705978 Vib (Bot) 8 0.427152D+00 -0.369417 -0.850615 Vib (Bot) 9 0.405914D+00 -0.391566 -0.901615 Vib (Bot) 10 0.319337D+00 -0.495750 -1.141508 Vib (Bot) 11 0.286100D+00 -0.543482 -1.251413 Vib (V=0) 0.127836D+03 2.106653 4.850748 Vib (V=0) 1 0.474444D+01 0.676185 1.556974 Vib (V=0) 2 0.235824D+01 0.372588 0.857915 Vib (V=0) 3 0.163957D+01 0.214729 0.494432 Vib (V=0) 4 0.148159D+01 0.170727 0.393113 Vib (V=0) 5 0.147583D+01 0.169035 0.389218 Vib (V=0) 6 0.128331D+01 0.108331 0.249442 Vib (V=0) 7 0.120261D+01 0.080126 0.184497 Vib (V=0) 8 0.115762D+01 0.063565 0.146363 Vib (V=0) 9 0.114402D+01 0.058435 0.134551 Vib (V=0) 10 0.109328D+01 0.038730 0.089179 Vib (V=0) 11 0.107607D+01 0.031839 0.073313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504433D+08 7.702803 17.736360 Rotational 0.426949D+06 5.630376 12.964419 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003666 -0.000001075 0.000008850 2 6 -0.000003148 0.000002454 -0.000007552 3 6 0.000005554 -0.000004623 0.000000688 4 6 -0.000002228 0.000000726 0.000008355 5 6 -0.000015136 0.000002131 -0.000008356 6 6 0.000012462 -0.000002017 0.000001184 7 1 0.000000080 0.000002714 0.000000211 8 6 0.000005648 -0.000006903 -0.000000647 9 6 -0.000003746 0.000005756 -0.000002542 10 1 0.000001150 0.000000223 -0.000000569 11 1 0.000001480 -0.000001905 0.000000089 12 1 0.000003223 0.000003035 0.000002122 13 1 -0.000002874 0.000000813 -0.000001626 14 1 -0.000002207 -0.000001259 -0.000000381 15 1 -0.000000156 -0.000001696 0.000000347 16 1 0.000000549 -0.000000485 -0.000001307 17 1 0.000000188 0.000001513 -0.000003427 18 5 0.000004899 -0.000007765 0.000003031 19 1 -0.000000865 0.000003477 0.000001259 20 1 -0.000001209 0.000004883 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015136 RMS 0.000004285 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009710 RMS 0.000002355 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00165 0.00262 0.00657 0.01534 0.01677 Eigenvalues --- 0.01713 0.02026 0.02113 0.02312 0.02435 Eigenvalues --- 0.02611 0.02790 0.02856 0.03408 0.03617 Eigenvalues --- 0.04523 0.04631 0.05707 0.08483 0.08802 Eigenvalues --- 0.10167 0.10927 0.11503 0.11822 0.12051 Eigenvalues --- 0.12362 0.12702 0.13080 0.15441 0.16431 Eigenvalues --- 0.18449 0.19179 0.19586 0.20653 0.23756 Eigenvalues --- 0.23949 0.25004 0.26602 0.28223 0.29411 Eigenvalues --- 0.32826 0.32998 0.33284 0.34161 0.35247 Eigenvalues --- 0.35463 0.35538 0.35729 0.36141 0.40669 Eigenvalues --- 0.40774 0.45336 0.45806 0.50187 Angle between quadratic step and forces= 77.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022018 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 -0.00001 0.00000 -0.00002 -0.00002 2.63121 R2 2.62271 0.00001 0.00000 0.00002 0.00002 2.62273 R3 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R4 2.62684 0.00000 0.00000 0.00002 0.00002 2.62686 R5 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R6 2.62836 -0.00000 0.00000 -0.00002 -0.00002 2.62834 R7 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R8 2.64800 0.00001 0.00000 0.00002 0.00002 2.64802 R9 2.04545 -0.00000 0.00000 -0.00001 -0.00001 2.04544 R10 2.65065 -0.00001 0.00000 -0.00003 -0.00003 2.65061 R11 2.89344 0.00001 0.00000 0.00003 0.00003 2.89348 R12 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R13 2.89386 -0.00001 0.00000 -0.00003 -0.00003 2.89383 R14 2.06447 -0.00000 0.00000 -0.00001 -0.00001 2.06447 R15 2.95421 0.00000 0.00000 -0.00000 -0.00000 2.95421 R16 2.06479 0.00000 0.00000 0.00000 0.00000 2.06480 R17 2.06701 0.00000 0.00000 0.00001 0.00001 2.06701 R18 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R19 2.25156 0.00000 0.00000 0.00001 0.00001 2.25158 R20 2.25538 -0.00000 0.00000 -0.00000 -0.00000 2.25538 A1 2.09657 0.00000 0.00000 0.00000 0.00000 2.09657 A2 2.09626 0.00000 0.00000 0.00001 0.00001 2.09627 A3 2.09035 -0.00000 0.00000 -0.00002 -0.00002 2.09034 A4 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08608 A5 2.09834 0.00000 0.00000 0.00001 0.00001 2.09835 A6 2.09876 -0.00000 0.00000 -0.00001 -0.00001 2.09874 A7 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A8 2.09554 -0.00000 0.00000 -0.00001 -0.00001 2.09553 A9 2.08772 0.00000 0.00000 0.00002 0.00002 2.08774 A10 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A11 2.08163 -0.00000 0.00000 0.00001 0.00001 2.08163 A12 2.09139 -0.00000 0.00000 -0.00001 -0.00001 2.09138 A13 2.05895 -0.00000 0.00000 0.00000 0.00000 2.05895 A14 2.12850 0.00000 0.00000 -0.00000 -0.00000 2.12850 A15 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A16 2.11435 0.00000 0.00000 -0.00000 -0.00000 2.11435 A17 2.08988 -0.00000 0.00000 -0.00001 -0.00001 2.08986 A18 2.07888 0.00000 0.00000 0.00001 0.00001 2.07889 A19 2.01175 0.00000 0.00000 0.00004 0.00004 2.01179 A20 1.86923 -0.00000 0.00000 0.00000 0.00000 1.86923 A21 1.63249 -0.00000 0.00000 0.00000 0.00000 1.63250 A22 1.91585 -0.00000 0.00000 0.00001 0.00001 1.91586 A23 2.05384 -0.00000 0.00000 -0.00002 -0.00002 2.05382 A24 1.95976 0.00000 0.00000 -0.00003 -0.00003 1.95973 A25 1.91949 0.00000 0.00000 -0.00001 -0.00001 1.91947 A26 1.94975 0.00000 0.00000 0.00005 0.00005 1.94980 A27 1.95754 -0.00000 0.00000 -0.00001 -0.00001 1.95752 A28 1.88137 -0.00000 0.00000 -0.00001 -0.00001 1.88136 A29 1.86511 -0.00000 0.00000 -0.00001 -0.00001 1.86509 A30 1.88702 -0.00000 0.00000 0.00001 0.00001 1.88703 A31 2.10837 -0.00000 0.00000 -0.00001 -0.00001 2.10836 A32 2.08720 0.00001 0.00000 0.00006 0.00006 2.08727 A33 2.08462 -0.00000 0.00000 -0.00006 -0.00006 2.08457 D1 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D2 -3.13959 0.00000 0.00000 0.00001 0.00001 -3.13958 D3 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D4 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D5 0.01382 0.00000 0.00000 0.00001 0.00001 0.01383 D6 3.14139 0.00000 0.00000 0.00003 0.00003 3.14142 D7 -3.12608 0.00000 0.00000 0.00001 0.00001 -3.12606 D8 0.00150 0.00000 0.00000 0.00003 0.00003 0.00153 D9 -0.00381 0.00000 0.00000 0.00001 0.00001 -0.00380 D10 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13650 D11 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13963 D12 -0.00324 -0.00000 0.00000 -0.00002 -0.00002 -0.00326 D13 -0.01389 -0.00000 0.00000 -0.00003 -0.00003 -0.01392 D14 -3.14110 -0.00000 0.00000 -0.00002 -0.00002 -3.14112 D15 3.12898 -0.00000 0.00000 -0.00002 -0.00002 3.12897 D16 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D17 0.03061 0.00000 0.00000 0.00005 0.00005 0.03066 D18 3.11841 0.00000 0.00000 0.00004 0.00004 3.11845 D19 -3.12544 0.00000 0.00000 0.00003 0.00003 -3.12541 D20 -0.03765 0.00000 0.00000 0.00003 0.00003 -0.03761 D21 -0.03064 -0.00000 0.00000 -0.00004 -0.00004 -0.03068 D22 3.12488 -0.00000 0.00000 -0.00005 -0.00005 3.12483 D23 -3.11952 -0.00000 0.00000 -0.00003 -0.00003 -3.11956 D24 0.03600 -0.00000 0.00000 -0.00005 -0.00005 0.03595 D25 0.65488 -0.00000 0.00000 -0.00027 -0.00027 0.65461 D26 2.79197 0.00000 0.00000 -0.00023 -0.00023 2.79173 D27 -1.49080 0.00000 0.00000 -0.00026 -0.00026 -1.49106 D28 -2.54158 -0.00000 0.00000 -0.00027 -0.00027 -2.54185 D29 -0.40449 0.00000 0.00000 -0.00024 -0.00024 -0.40473 D30 1.59593 -0.00000 0.00000 -0.00027 -0.00027 1.59566 D31 3.08330 0.00000 0.00000 -0.00027 -0.00027 3.08303 D32 0.99493 -0.00000 0.00000 -0.00027 -0.00027 0.99466 D33 -1.12693 -0.00000 0.00000 -0.00030 -0.00030 -1.12723 D34 0.97136 -0.00000 0.00000 -0.00030 -0.00030 0.97105 D35 -1.11701 -0.00000 0.00000 -0.00031 -0.00031 -1.11732 D36 3.04432 -0.00000 0.00000 -0.00034 -0.00034 3.04398 D37 -1.29859 0.00000 0.00000 -0.00025 -0.00025 -1.29884 D38 2.89623 0.00000 0.00000 -0.00025 -0.00025 2.89597 D39 0.77437 -0.00000 0.00000 -0.00028 -0.00028 0.77409 D40 -1.49533 0.00000 0.00000 0.00001 0.00001 -1.49533 D41 1.56286 0.00000 0.00000 -0.00003 -0.00003 1.56283 D42 2.67575 -0.00000 0.00000 -0.00003 -0.00003 2.67571 D43 -0.54925 -0.00000 0.00000 -0.00007 -0.00007 -0.54931 D44 0.42630 0.00000 0.00000 0.00000 0.00000 0.42630 D45 -2.79869 -0.00000 0.00000 -0.00003 -0.00003 -2.79872 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000926 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.774428D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3879 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3901 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3909 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5311 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5314 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0925 -DE/DX = 0.0 ! ! R15 R(8,18) 1.5633 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R18 R(9,17) 1.0916 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1915 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1935 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1245 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1069 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7684 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5239 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.2261 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2499 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3165 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0658 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.6176 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8987 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.2684 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.8278 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.969 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.9539 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0054 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.1432 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.741 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.111 -DE/DX = 0.0 ! ! A19 A(5,8,9) 115.2646 -DE/DX = 0.0 ! ! A20 A(5,8,12) 107.099 -DE/DX = 0.0 ! ! A21 A(5,8,18) 93.535 -DE/DX = 0.0 ! ! A22 A(9,8,12) 109.7702 -DE/DX = 0.0 ! ! A23 A(9,8,18) 117.6763 -DE/DX = 0.0 ! ! A24 A(12,8,18) 112.2861 -DE/DX = 0.0 ! ! A25 A(8,9,10) 109.9785 -DE/DX = 0.0 ! ! A26 A(8,9,11) 111.7126 -DE/DX = 0.0 ! ! A27 A(8,9,17) 112.1586 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.7946 -DE/DX = 0.0 ! ! A29 A(10,9,17) 106.8628 -DE/DX = 0.0 ! ! A30 A(11,9,17) 108.1184 -DE/DX = 0.0 ! ! A31 A(8,18,19) 120.8009 -DE/DX = 0.0 ! ! A32 A(8,18,20) 119.588 -DE/DX = 0.0 ! ! A33 A(19,18,20) 119.4401 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2205 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -179.8855 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.8772 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0169 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7917 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9885 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.1109 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0859 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2181 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.7085 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.8879 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.1856 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7956 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -179.9717 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.2775 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.1014 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 1.7539 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 178.6715 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.0745 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) -2.1569 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -1.7556 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.0426 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -178.7355 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 2.0627 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 37.5221 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 159.968 -DE/DX = 0.0 ! ! D27 D(4,5,8,18) -85.4163 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -145.6217 -DE/DX = 0.0 ! ! D29 D(6,5,8,12) -23.1758 -DE/DX = 0.0 ! ! D30 D(6,5,8,18) 91.4399 -DE/DX = 0.0 ! ! D31 D(5,8,9,10) 176.6601 -DE/DX = 0.0 ! ! D32 D(5,8,9,11) 57.0054 -DE/DX = 0.0 ! ! D33 D(5,8,9,17) -64.5681 -DE/DX = 0.0 ! ! D34 D(12,8,9,10) 55.6547 -DE/DX = 0.0 ! ! D35 D(12,8,9,11) -64.0 -DE/DX = 0.0 ! ! D36 D(12,8,9,17) 174.4265 -DE/DX = 0.0 ! ! D37 D(18,8,9,10) -74.4037 -DE/DX = 0.0 ! ! D38 D(18,8,9,11) 165.9416 -DE/DX = 0.0 ! ! D39 D(18,8,9,17) 44.3681 -DE/DX = 0.0 ! ! D40 D(5,8,18,19) -85.6763 -DE/DX = 0.0 ! ! D41 D(5,8,18,20) 89.5453 -DE/DX = 0.0 ! ! D42 D(9,8,18,19) 153.3089 -DE/DX = 0.0 ! ! D43 D(9,8,18,20) -31.4695 -DE/DX = 0.0 ! ! D44 D(12,8,18,19) 24.4252 -DE/DX = 0.0 ! ! D45 D(12,8,18,20) -160.3532 -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 0.369247D+00 0.938531D+00 0.313060D+01 x -0.236715D+00 -0.601670D+00 -0.200696D+01 y -0.282700D+00 -0.718552D+00 -0.239683D+01 z 0.197394D-01 0.501725D-01 0.167357D+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 0.109814D+03 0.162728D+02 0.181059D+02 aniso 0.526156D+02 0.779682D+01 0.867514D+01 xx 0.135610D+03 0.200954D+02 0.223591D+02 yx -0.476748D+01 -0.706468D+00 -0.786052D+00 yy 0.830688D+02 0.123095D+02 0.136962D+02 zx -0.129184D+02 -0.191431D+01 -0.212995D+01 zy -0.650794D+01 -0.964377D+00 -0.107301D+01 zz 0.110763D+03 0.164134D+02 0.182623D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.17697396 0.17502145 -0.66049635 6 1.64190361 2.02516799 -0.22227027 6 4.09025523 1.66813739 -1.10453843 6 4.72412252 -0.52413334 -2.40854854 6 2.92717827 -2.42263763 -2.83113201 6 0.45704644 -2.01205949 -1.96175981 1 -0.96863782 -3.44537561 -2.29617535 6 3.55980897 -4.82827820 -4.30919901 6 6.21178230 -5.89444000 -3.85669085 1 6.44902691 -7.66131484 -4.89844009 1 6.54527536 -6.29122879 -1.85572640 1 2.14307304 -6.24199909 -3.80292928 1 6.64042266 -0.76930621 -3.08051503 1 5.51675759 3.10128739 -0.78056203 1 1.15122935 3.73212794 0.79625869 1 -2.09205024 0.43658684 0.01604475 1 7.68840365 -4.61108223 -4.51100185 5 3.01114993 -3.58111167 -6.93044375 1 0.92137662 -3.52727373 -7.76679331 1 4.67404533 -2.52999097 -8.03346928 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.369247D+00 0.938531D+00 0.313060D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.369247D+00 0.938531D+00 0.313060D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109814D+03 0.162728D+02 0.181059D+02 aniso 0.526156D+02 0.779682D+01 0.867514D+01 xx 0.110489D+03 0.163727D+02 0.182171D+02 yx -0.536424D+01 -0.794899D+00 -0.884444D+00 yy 0.117474D+03 0.174078D+02 0.193688D+02 zx -0.105471D+02 -0.156292D+01 -0.173898D+01 zy 0.268047D+02 0.397204D+01 0.441949D+01 zz 0.101480D+03 0.150377D+02 0.167317D+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,0.123 802062,0.3523129021,-0.0078128736\C,0.1059973423,0.1606169328,1.371203 1095\C,1.2834895579,-0.1693814093,2.0321813184\C,2.4709370572,-0.31194 63647,1.3221394933\C,2.5024362789,-0.1433467317,-0.0685851563\C,1.3090 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LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 56 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 32.9 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 04:37:13 2026.