Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106891/Gau-23697.inp" -scrdir="/home/scan-user-1/run/106891/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23698. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9009067.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- NH3BH3 fluorine MWT NBO ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.2552 -0.78616 0.82324 H -1.98648 0.44913 0.00002 H -1.25522 -0.78614 -0.82325 H 0.22595 1.29587 -1.0271 H 0.22595 1.29586 1.0271 N -1.19217 -0.18841 0. B 0.2821 0.65183 0. F 1.21997 -0.37876 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.255197 -0.786161 0.823235 2 1 0 -1.986480 0.449133 0.000017 3 1 0 -1.255215 -0.786139 -0.823250 4 1 0 0.225953 1.295865 -1.027098 5 1 0 0.225952 1.295864 1.027098 6 7 0 -1.192174 -0.188410 0.000000 7 5 0 0.282096 0.651830 0.000000 8 9 0 1.219969 -0.378760 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654815 0.000000 3 H 1.646485 1.654815 0.000000 4 H 3.154738 2.582011 2.563231 0.000000 5 H 2.563238 2.581996 3.154739 2.054196 0.000000 6 N 1.019311 1.018520 1.019311 2.295449 2.295448 7 B 2.260266 2.277613 2.260270 1.213616 1.213615 8 F 2.640102 3.311604 2.640120 2.201674 2.201673 6 7 8 6 N 0.000000 7 B 1.696902 0.000000 8 F 2.419642 1.393457 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] Deg. of freedom 18 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 1 0 1.255197 -0.786160 -0.823235 2 1 0 1.986480 0.449134 -0.000017 3 1 0 1.255215 -0.786138 0.823250 4 1 0 -0.225954 1.295865 1.027098 5 1 0 -0.225953 1.295864 -1.027098 6 7 0 1.192174 -0.188409 0.000000 7 5 0 -0.282096 0.651830 0.000000 8 9 0 -1.219969 -0.378761 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3446937 8.5284980 7.3890049 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.5269281214 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 70 RedAO= T EigKep= 4.97D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4012950. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -182.521137153 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.61342 -14.41283 -6.73564 -1.10975 -0.94881 Alpha occ. eigenvalues -- -0.55307 -0.55095 -0.51422 -0.41644 -0.37627 Alpha occ. eigenvalues -- -0.37219 -0.30298 -0.25185 Alpha virt. eigenvalues -- 0.03023 0.10284 0.10498 0.16512 0.20325 Alpha virt. eigenvalues -- 0.25426 0.26058 0.44648 0.44866 0.57246 Alpha virt. eigenvalues -- 0.61578 0.65315 0.65865 0.75094 0.79873 Alpha virt. eigenvalues -- 0.79993 0.85714 0.92479 0.95548 1.16169 Alpha virt. eigenvalues -- 1.16674 1.17637 1.36968 1.42353 1.42612 Alpha virt. eigenvalues -- 1.53763 1.55031 1.60276 1.66878 1.75648 Alpha virt. eigenvalues -- 1.84465 1.93008 1.95651 1.99863 2.03626 Alpha virt. eigenvalues -- 2.18164 2.18237 2.21812 2.27548 2.30676 Alpha virt. eigenvalues -- 2.39469 2.44369 2.44372 2.69426 2.71992 Alpha virt. eigenvalues -- 2.72134 2.90573 2.92107 3.04920 3.12387 Alpha virt. eigenvalues -- 3.16445 3.21907 3.38180 3.39817 3.61322 Alpha virt. eigenvalues -- 4.10668 4.39480 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.61342 -14.41283 -6.73564 -1.10975 -0.94881 1 1 H 1S 0.00001 0.00021 0.00012 0.00752 0.13773 2 2S 0.00008 -0.00042 0.00115 0.00403 0.01159 3 3PX -0.00003 0.00001 -0.00015 -0.00040 0.00034 4 3PY -0.00001 -0.00005 0.00014 0.00074 0.01064 5 3PZ 0.00000 -0.00007 0.00010 0.00129 0.01590 6 2 H 1S 0.00002 0.00022 0.00008 0.00508 0.13887 7 2S -0.00013 -0.00039 0.00135 -0.00010 0.01232 8 3PX 0.00000 0.00007 -0.00027 -0.00038 -0.01389 9 3PY -0.00003 0.00005 0.00000 -0.00067 -0.01319 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00021 0.00012 0.00752 0.13773 12 2S 0.00008 -0.00042 0.00115 0.00403 0.01159 13 3PX -0.00003 0.00001 -0.00015 -0.00040 0.00034 14 3PY -0.00001 -0.00005 0.00014 0.00074 0.01064 15 3PZ 0.00000 0.00007 -0.00010 -0.00129 -0.01590 16 4 H 1S 0.00007 0.00004 -0.00055 0.00845 0.00707 17 2S 0.00017 0.00006 0.00421 0.00363 0.00768 18 3PX -0.00001 -0.00003 0.00005 -0.00060 0.00041 19 3PY -0.00002 0.00001 -0.00015 -0.00228 -0.00078 20 3PZ 0.00001 -0.00001 -0.00034 -0.00235 -0.00094 21 5 H 1S 0.00007 0.00004 -0.00055 0.00845 0.00707 22 2S 0.00017 0.00006 0.00421 0.00363 0.00768 23 3PX -0.00001 -0.00003 0.00005 -0.00060 0.00041 24 3PY -0.00002 0.00001 -0.00015 -0.00228 -0.00078 25 3PZ -0.00001 0.00001 0.00034 0.00235 0.00094 26 6 N 1S -0.00001 0.99263 -0.00007 -0.01354 -0.20440 27 2S 0.00001 0.03478 0.00013 0.02568 0.42645 28 2PX -0.00002 0.00078 0.00027 -0.00824 0.05539 29 2PY -0.00001 -0.00044 -0.00015 -0.00169 -0.03213 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00036 0.00452 0.00066 0.02742 0.43666 32 3PX -0.00007 -0.00033 -0.00102 -0.00900 0.01721 33 3PY 0.00015 0.00015 0.00074 0.00316 -0.00918 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00009 -0.00843 -0.00046 0.00221 -0.00787 36 4YY -0.00002 -0.00834 -0.00016 -0.00049 -0.00844 37 4ZZ -0.00001 -0.00830 -0.00013 -0.00155 -0.00866 38 4XY -0.00005 0.00009 0.00017 -0.00083 -0.00028 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 7 B 1S 0.00001 -0.00001 0.99303 -0.05350 -0.02080 42 2S 0.00060 -0.00020 0.05474 0.07099 0.03052 43 2PX -0.00055 0.00013 -0.00014 -0.05532 0.04316 44 2PY -0.00062 -0.00011 -0.00224 -0.06782 -0.01327 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00170 -0.00060 -0.01990 0.01471 -0.02061 47 3PX 0.00037 -0.00021 -0.00222 -0.00505 -0.00858 48 3PY 0.00064 0.00006 -0.00060 -0.00035 0.00433 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00022 0.00033 -0.00860 0.00426 0.00771 51 4YY 0.00031 0.00015 -0.00846 0.00845 0.00030 52 4ZZ -0.00010 -0.00001 -0.00930 -0.01398 -0.00208 53 4XY 0.00040 -0.00021 0.00082 0.01939 -0.01034 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 F 1S 0.99293 0.00001 -0.00029 -0.22722 0.02088 57 2S 0.01932 0.00007 -0.00033 0.50956 -0.04840 58 2PX 0.00040 0.00002 0.00027 0.05370 0.00777 59 2PY 0.00040 0.00001 0.00034 0.05267 -0.00379 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.01613 -0.00011 0.00104 0.46535 -0.04290 62 3PX -0.00030 -0.00009 -0.00123 0.02177 0.00501 63 3PY -0.00036 0.00001 -0.00152 0.01574 0.00046 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX -0.00847 -0.00004 -0.00053 0.01807 -0.00132 66 4YY -0.00853 0.00005 -0.00044 0.01795 -0.00145 67 4ZZ -0.00822 0.00008 -0.00033 0.01038 -0.00106 68 4XY -0.00031 0.00001 -0.00020 0.00740 0.00033 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.55307 -0.55095 -0.51422 -0.41644 -0.37627 1 1 H 1S -0.13776 -0.23526 0.05841 0.03732 0.04165 2 2S -0.07483 -0.13143 0.02867 0.02648 0.02003 3 3PX 0.00610 0.00012 0.00762 0.00742 0.00178 4 3PY 0.00382 -0.01099 -0.00122 -0.00221 0.00024 5 3PZ -0.00932 -0.00392 0.00467 0.00297 -0.00001 6 2 H 1S 0.27281 0.00000 0.06118 0.04636 0.00000 7 2S 0.15334 0.00000 0.03298 0.03248 0.00000 8 3PX -0.01052 0.00000 0.00294 0.00538 0.00000 9 3PY -0.00465 0.00000 -0.00843 -0.00720 0.00000 10 3PZ 0.00000 0.01205 0.00000 0.00000 -0.00120 11 3 H 1S -0.13776 0.23526 0.05841 0.03732 -0.04165 12 2S -0.07483 0.13143 0.02867 0.02648 -0.02003 13 3PX 0.00610 -0.00012 0.00762 0.00742 -0.00178 14 3PY 0.00383 0.01099 -0.00122 -0.00221 -0.00024 15 3PZ 0.00932 -0.00392 -0.00467 -0.00297 -0.00001 16 4 H 1S 0.01459 0.02066 -0.09762 0.01543 0.09991 17 2S 0.01318 0.01783 -0.07348 0.00835 0.02397 18 3PX 0.00049 0.00015 -0.00016 -0.00294 -0.00057 19 3PY 0.00011 -0.00093 0.00514 -0.00210 -0.00305 20 3PZ -0.00086 -0.00023 0.00636 -0.00106 -0.00216 21 5 H 1S 0.01459 -0.02067 -0.09762 0.01543 -0.09991 22 2S 0.01318 -0.01783 -0.07348 0.00835 -0.02397 23 3PX 0.00049 -0.00015 -0.00016 -0.00294 0.00057 24 3PY 0.00011 0.00093 0.00514 -0.00210 0.00305 25 3PZ 0.00086 -0.00023 -0.00636 0.00106 -0.00216 26 6 N 1S 0.00030 0.00000 0.00903 0.02518 0.00000 27 2S -0.00147 0.00000 -0.01547 -0.06327 0.00000 28 2PX 0.24811 0.00000 0.29828 0.27017 0.00000 29 2PY 0.42395 0.00000 -0.17222 -0.15117 0.00000 30 2PZ 0.00000 0.49138 0.00000 0.00000 -0.07456 31 3S 0.00015 0.00000 -0.05124 -0.07774 0.00000 32 3PX 0.12537 0.00000 0.19133 0.17519 0.00000 33 3PY 0.21987 0.00000 -0.11045 -0.09242 0.00000 34 3PZ 0.00000 0.25478 0.00000 0.00000 -0.06849 35 4XX 0.01761 0.00000 -0.00267 0.00484 0.00000 36 4YY -0.00537 0.00000 0.00080 -0.00128 0.00000 37 4ZZ -0.01264 0.00000 0.00157 -0.00177 0.00000 38 4XY 0.01524 0.00000 0.00276 -0.00221 0.00000 39 4XZ 0.00000 0.00871 0.00000 0.00000 -0.00661 40 4YZ 0.00000 -0.02207 0.00000 0.00000 0.00796 41 7 B 1S -0.00681 0.00000 0.15454 -0.03410 0.00000 42 2S 0.01095 0.00000 -0.25730 0.08827 0.00000 43 2PX 0.01513 0.00000 -0.05580 -0.24199 0.00000 44 2PY 0.04472 0.00000 0.04455 -0.04303 0.00000 45 2PZ 0.00000 0.05679 0.00000 0.00000 0.22702 46 3S 0.00146 0.00000 -0.12343 0.01449 0.00000 47 3PX -0.00332 0.00000 -0.02190 -0.04748 0.00000 48 3PY 0.00273 0.00000 -0.01238 0.03559 0.00000 49 3PZ 0.00000 0.00271 0.00000 0.00000 0.19990 50 4XX 0.00505 0.00000 -0.00319 -0.00163 0.00000 51 4YY -0.00878 0.00000 -0.00200 0.00335 0.00000 52 4ZZ 0.00144 0.00000 0.00375 -0.00287 0.00000 53 4XY 0.00305 0.00000 0.00410 0.03243 0.00000 54 4XZ 0.00000 0.00635 0.00000 0.00000 -0.01017 55 4YZ 0.00000 -0.00353 0.00000 0.00000 -0.00354 56 8 F 1S -0.01038 0.00000 -0.04821 0.03356 0.00000 57 2S 0.01904 0.00000 0.09553 -0.04349 0.00000 58 2PX -0.05320 0.00000 -0.21317 0.14925 0.00000 59 2PY 0.00574 0.00000 -0.16837 0.47537 0.00000 60 2PZ 0.00000 0.03381 0.00000 0.00000 0.53968 61 3S 0.04374 0.00000 0.18463 -0.18607 0.00000 62 3PX -0.02649 0.00000 -0.12937 0.08515 0.00000 63 3PY 0.00743 0.00000 -0.10472 0.29880 0.00000 64 3PZ 0.00000 0.02182 0.00000 0.00000 0.35669 65 4XX -0.00268 0.00000 -0.01239 0.01236 0.00000 66 4YY -0.00106 0.00000 -0.00982 0.02530 0.00000 67 4ZZ -0.00178 0.00000 -0.00319 0.01034 0.00000 68 4XY 0.00051 0.00000 -0.00967 0.01062 0.00000 69 4XZ 0.00000 0.00170 0.00000 0.00000 0.01331 70 4YZ 0.00000 0.00090 0.00000 0.00000 0.01178 11 12 13 14 15 O O O V V Eigenvalues -- -0.37219 -0.30298 -0.25185 0.03023 0.10284 1 1 H 1S -0.03614 -0.02525 -0.04610 -0.07101 -0.06701 2 2S -0.03157 -0.06394 -0.06596 -0.85688 -0.77066 3 3PX -0.00057 -0.00719 -0.00125 0.00200 -0.00489 4 3PY 0.00178 0.00303 -0.00068 0.00631 -0.00270 5 3PZ -0.00209 -0.00080 -0.00076 0.01022 0.00592 6 2 H 1S 0.06085 -0.03240 0.00000 -0.06333 0.13734 7 2S 0.05041 -0.07122 0.00000 -0.88037 1.58723 8 3PX -0.00093 -0.00496 0.00000 -0.00874 0.00707 9 3PY -0.00058 0.00499 0.00000 -0.00977 0.00142 10 3PZ 0.00000 0.00000 0.00186 0.00000 0.00000 11 3 H 1S -0.03613 -0.02525 0.04610 -0.07101 -0.06703 12 2S -0.03157 -0.06394 0.06596 -0.85689 -0.77086 13 3PX -0.00057 -0.00719 0.00125 0.00200 -0.00489 14 3PY 0.00178 0.00303 0.00068 0.00631 -0.00269 15 3PZ 0.00209 0.00080 -0.00076 -0.01022 -0.00592 16 4 H 1S -0.12898 -0.14080 -0.22069 0.02573 -0.00071 17 2S -0.12744 -0.17630 -0.36452 -0.07643 -0.03833 18 3PX -0.00110 0.00043 -0.00189 -0.00406 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0.00310 0.00438 65 4XX 0.00055 -0.00012 0.00033 0.00000 0.00000 66 4YY 0.00001 -0.00011 0.00048 0.00000 0.00000 67 4ZZ 0.00004 -0.00008 0.00017 0.00000 0.00000 68 4XY 0.00007 -0.00005 0.00016 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00004 0.00008 70 4YZ 0.00000 0.00000 0.00000 0.00006 0.00003 56 57 58 59 60 56 8 F 1S 2.08331 57 2S -0.05080 0.54836 58 2PX 0.00000 0.00000 0.78343 59 2PY 0.00000 0.00000 0.00000 0.77004 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.85592 61 3S -0.03674 0.40622 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.26230 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.25159 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.29289 65 4XX -0.00052 0.00636 0.00000 0.00000 0.00000 66 4YY -0.00052 0.00656 0.00000 0.00000 0.00000 67 4ZZ -0.00046 0.00402 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3S 0.59254 62 3PX 0.00000 0.35462 63 3PY 0.00000 0.00000 0.33187 64 3PZ 0.00000 0.00000 0.00000 0.40275 65 4XX 0.00268 0.00000 0.00000 0.00000 0.00254 66 4YY 0.00202 0.00000 0.00000 0.00000 0.00049 67 4ZZ 0.00230 0.00000 0.00000 0.00000 0.00034 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YY 0.00280 67 4ZZ 0.00043 0.00072 68 4XY 0.00000 0.00000 0.00058 69 4XZ 0.00000 0.00000 0.00000 0.00039 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 Gross orbital populations: 1 1 1 H 1S 0.50573 2 2S 0.16806 3 3PX 0.00542 4 3PY 0.00765 5 3PZ 0.01091 6 2 H 1S 0.50711 7 2S 0.17137 8 3PX 0.01060 9 3PY 0.00915 10 3PZ 0.00412 11 3 H 1S 0.50573 12 2S 0.16806 13 3PX 0.00542 14 3PY 0.00765 15 3PZ 0.01091 16 4 H 1S 0.53130 17 2S 0.63576 18 3PX 0.00038 19 3PY 0.00195 20 3PZ 0.00324 21 5 H 1S 0.53130 22 2S 0.63576 23 3PX 0.00038 24 3PY 0.00195 25 3PZ 0.00324 26 6 N 1S 1.99173 27 2S 0.78957 28 2PX 0.89756 29 2PY 0.83529 30 2PZ 0.80753 31 3S 0.84914 32 3PX 0.54033 33 3PY 0.47881 34 3PZ 0.44250 35 4XX -0.00901 36 4YY -0.01319 37 4ZZ -0.01120 38 4XY 0.00486 39 4XZ 0.00182 40 4YZ 0.01037 41 7 B 1S 1.99155 42 2S 0.52008 43 2PX 0.32046 44 2PY 0.46474 45 2PZ 0.63274 46 3S 0.26197 47 3PX 0.04502 48 3PY 0.08352 49 3PZ 0.19496 50 4XX 0.01017 51 4YY 0.00915 52 4ZZ 0.01427 53 4XY 0.02849 54 4XZ 0.00734 55 4YZ 0.02125 56 8 F 1S 1.99302 57 2S 0.94231 58 2PX 1.09079 59 2PY 1.07506 60 2PZ 1.16599 61 3S 0.93803 62 3PX 0.68291 63 3PY 0.66494 64 3PZ 0.72482 65 4XX 0.02035 66 4YY 0.02092 67 4ZZ 0.00982 68 4XY 0.00330 69 4XZ 0.00132 70 4YZ 0.00143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415736 -0.017719 -0.021870 0.004474 -0.003791 0.327251 2 H -0.017719 0.415417 -0.017720 0.001837 0.001837 0.319832 3 H -0.021870 -0.017720 0.415736 -0.003791 0.004474 0.327251 4 H 0.004474 0.001837 -0.003791 0.933125 -0.060329 -0.034395 5 H -0.003791 0.001837 0.004474 -0.060329 0.933125 -0.034395 6 N 0.327251 0.319832 0.327251 -0.034395 -0.034395 6.618607 7 B -0.008812 -0.002563 -0.008812 0.362574 0.362574 0.128263 8 F 0.002506 0.001431 0.002506 -0.030868 -0.030868 -0.036288 7 8 1 H -0.008812 0.002506 2 H -0.002563 0.001431 3 H -0.008812 0.002506 4 H 0.362574 -0.030868 5 H 0.362574 -0.030868 6 N 0.128263 -0.036288 7 B 3.374360 0.398130 8 F 0.398130 9.028457 Mulliken charges: 1 1 H 0.302225 2 H 0.297649 3 H 0.302225 4 H -0.172626 5 H -0.172626 6 N -0.616126 7 B 0.394285 8 F -0.335005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 6 N 0.285973 7 B 0.049032 8 F -0.335005 Electronic spatial extent (au): = 193.6122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2441 Y= -2.0244 Z= 0.0000 Tot= 5.6212 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2214 YY= -20.2335 ZZ= -19.0625 XY= -1.1749 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9511 YY= -2.0611 ZZ= -0.8900 XY= -1.1749 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0800 YYY= -13.8828 ZZZ= 0.0001 XYY= 2.0713 XXY= -1.2637 XXZ= 0.0000 XZZ= 1.9190 YZZ= -6.9146 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.5378 YYYY= -68.1039 ZZZZ= -36.2295 XXXY= 6.1666 XXXZ= 0.0000 YYYX= 3.2846 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -28.8906 XXZZ= -25.2409 YYZZ= -17.9560 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.3946 N-N= 7.552692812142D+01 E-N=-5.812535659091D+02 KE= 1.810469111357D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.613416 37.080704 2 O -14.412826 21.956306 3 O -6.735639 10.802414 4 O -1.109754 3.723569 5 O -0.948805 1.877175 6 O -0.553070 1.361911 7 O -0.550950 1.341241 8 O -0.514220 1.716075 9 O -0.416441 2.488679 10 O -0.376268 2.317011 11 O -0.372191 2.110644 12 O -0.302982 2.213986 13 O -0.251846 1.533741 14 V 0.030232 1.129127 15 V 0.102835 1.058700 16 V 0.104982 1.068064 17 V 0.165115 1.181596 18 V 0.203249 1.071626 19 V 0.254256 1.677774 20 V 0.260580 1.092010 21 V 0.446485 1.541117 22 V 0.448655 1.370449 23 V 0.572462 2.714789 24 V 0.615783 1.749180 25 V 0.653150 1.776466 26 V 0.658649 1.918582 27 V 0.750936 2.151321 28 V 0.798730 2.802179 29 V 0.799928 2.858360 30 V 0.857142 2.677713 31 V 0.924788 2.076618 32 V 0.955478 2.318874 33 V 1.161691 2.337667 34 V 1.166744 2.793037 35 V 1.176366 2.815727 36 V 1.369678 3.417234 37 V 1.423531 3.908179 38 V 1.426118 3.350690 39 V 1.537628 2.648102 40 V 1.550312 2.883295 41 V 1.602760 2.740459 42 V 1.668780 2.827419 43 V 1.756484 3.920994 44 V 1.844646 3.000825 45 V 1.930078 2.849452 46 V 1.956509 2.961925 47 V 1.998628 2.903687 48 V 2.036257 2.878934 49 V 2.181636 3.470544 50 V 2.182372 3.434540 51 V 2.218120 3.558544 52 V 2.275484 3.151021 53 V 2.306758 3.375061 54 V 2.394694 3.379775 55 V 2.443690 3.335290 56 V 2.443720 3.395663 57 V 2.694256 3.680589 58 V 2.719922 3.734673 59 V 2.721341 3.710749 60 V 2.905731 3.971752 61 V 2.921067 4.024283 62 V 3.049201 4.797147 63 V 3.123867 5.365197 64 V 3.164446 5.499860 65 V 3.219069 4.612975 66 V 3.381802 5.357421 67 V 3.398173 5.197331 68 V 3.613215 7.633352 69 V 4.106683 9.290000 70 V 4.394802 12.034268 Total kinetic energy from orbitals= 1.810469111357D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 fluorine MWT NBO Storage needed: 15064 in NPA, 19889 in NBO ( 917503616 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56180 0.09432 2 H 1 S Ryd( 2S) 0.00191 0.55337 3 H 1 px Ryd( 2p) 0.00029 2.29842 4 H 1 py Ryd( 2p) 0.00034 2.53039 5 H 1 pz Ryd( 2p) 0.00047 2.75783 6 H 2 S Val( 1S) 0.56130 0.09223 7 H 2 S Ryd( 2S) 0.00077 0.54695 8 H 2 px Ryd( 2p) 0.00044 2.70607 9 H 2 py Ryd( 2p) 0.00041 2.57004 10 H 2 pz Ryd( 2p) 0.00022 2.29382 11 H 3 S Val( 1S) 0.56180 0.09432 12 H 3 S Ryd( 2S) 0.00191 0.55337 13 H 3 px Ryd( 2p) 0.00029 2.29842 14 H 3 py Ryd( 2p) 0.00034 2.53038 15 H 3 pz Ryd( 2p) 0.00047 2.75785 16 H 4 S Val( 1S) 1.12112 0.01191 17 H 4 S Ryd( 2S) 0.00081 0.80335 18 H 4 px Ryd( 2p) 0.00005 2.29418 19 H 4 py Ryd( 2p) 0.00019 2.50811 20 H 4 pz Ryd( 2p) 0.00030 2.75167 21 H 5 S Val( 1S) 1.12112 0.01191 22 H 5 S Ryd( 2S) 0.00081 0.80335 23 H 5 px Ryd( 2p) 0.00005 2.29418 24 H 5 py Ryd( 2p) 0.00019 2.50811 25 H 5 pz Ryd( 2p) 0.00030 2.75167 26 N 6 S Cor( 1S) 1.99974 -14.26373 27 N 6 S Val( 2S) 1.46129 -0.68088 28 N 6 S Ryd( 3S) 0.00139 1.34265 29 N 6 S Ryd( 4S) 0.00001 3.85544 30 N 6 px Val( 2p) 1.59140 -0.30310 31 N 6 px Ryd( 3p) 0.00250 0.79252 32 N 6 py Val( 2p) 1.49777 -0.28947 33 N 6 py Ryd( 3p) 0.00242 0.77895 34 N 6 pz Val( 2p) 1.44648 -0.28398 35 N 6 pz Ryd( 3p) 0.00056 0.75893 36 N 6 dxy Ryd( 3d) 0.00053 2.39063 37 N 6 dxz Ryd( 3d) 0.00040 1.96257 38 N 6 dyz Ryd( 3d) 0.00097 2.57650 39 N 6 dx2y2 Ryd( 3d) 0.00056 2.07618 40 N 6 dz2 Ryd( 3d) 0.00023 2.35604 41 B 7 S Cor( 1S) 1.99923 -6.66779 42 B 7 S Val( 2S) 0.75052 0.02733 43 B 7 S Ryd( 3S) 0.00248 0.84593 44 B 7 S Ryd( 4S) 0.00006 3.35784 45 B 7 px Val( 2p) 0.32904 0.10282 46 B 7 px Ryd( 3p) 0.00445 0.49712 47 B 7 py Val( 2p) 0.53028 0.12161 48 B 7 py Ryd( 3p) 0.00433 0.47835 49 B 7 pz Val( 2p) 0.89882 0.13254 50 B 7 pz Ryd( 3p) 0.00414 0.46214 51 B 7 dxy Ryd( 3d) 0.00125 1.90765 52 B 7 dxz Ryd( 3d) 0.00053 1.65101 53 B 7 dyz Ryd( 3d) 0.00143 2.05813 54 B 7 dx2y2 Ryd( 3d) 0.00117 1.74700 55 B 7 dz2 Ryd( 3d) 0.00126 1.92948 56 F 8 S Cor( 1S) 1.99997 -24.33266 57 F 8 S Val( 2S) 1.84035 -1.21832 58 F 8 S Ryd( 4S) 0.00005 3.16514 59 F 8 S Ryd( 3S) 0.00005 2.78787 60 F 8 px Val( 2p) 1.87322 -0.34472 61 F 8 px Ryd( 3p) 0.00013 1.63369 62 F 8 py Val( 2p) 1.85610 -0.34870 63 F 8 py Ryd( 3p) 0.00011 1.61613 64 F 8 pz Val( 2p) 1.95182 -0.32330 65 F 8 pz Ryd( 3p) 0.00026 1.49211 66 F 8 dxy Ryd( 3d) 0.00188 2.39824 67 F 8 dxz Ryd( 3d) 0.00067 2.00439 68 F 8 dyz Ryd( 3d) 0.00050 2.02622 69 F 8 dx2y2 Ryd( 3d) 0.00131 2.10634 70 F 8 dz2 Ryd( 3d) 0.00065 2.11222 WARNING: Population inversion found on atom F 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43520 0.00000 0.56180 0.00300 0.56480 H 2 0.43686 0.00000 0.56130 0.00184 0.56314 H 3 0.43520 0.00000 0.56180 0.00300 0.56480 H 4 -0.12247 0.00000 1.12112 0.00135 1.12247 H 5 -0.12247 0.00000 1.12112 0.00135 1.12247 N 6 -1.00626 1.99974 5.99694 0.00958 8.00626 B 7 0.47101 1.99923 2.50866 0.02110 4.52899 F 8 -0.52708 1.99997 7.52149 0.00562 9.52708 ======================================================================= * Total * 0.00000 5.99894 19.95424 0.04682 26.00000 Natural Population -------------------------------------------------------- Core 5.99894 ( 99.9823% of 6) Valence 19.95424 ( 99.7712% of 20) Natural Minimal Basis 25.95318 ( 99.8199% of 26) Natural Rydberg Basis 0.04682 ( 0.1801% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.12) H 5 1S( 1.12) N 6 [core]2S( 1.46)2p( 4.54)3p( 0.01) B 7 [core]2S( 0.75)2p( 1.76)3p( 0.01)3d( 0.01) F 8 [core]2S( 1.84)2p( 5.68)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.82698 0.17302 3 7 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99894 ( 99.982% of 6) Valence Lewis 19.82804 ( 99.140% of 20) ================== ============================ Total Lewis 25.82698 ( 99.335% of 26) ----------------------------------------------------- Valence non-Lewis 0.14439 ( 0.555% of 26) Rydberg non-Lewis 0.02863 ( 0.110% of 26) ================== ============================ Total non-Lewis 0.17302 ( 0.665% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99681) BD ( 1) H 1 - N 6 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0037 -0.0164 -0.0266 ( 72.14%) 0.8494* N 6 s( 22.00%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 -0.4690 0.0086 -0.0002 -0.0796 -0.0003 0.5229 0.0086 0.7067 0.0126 0.0053 0.0094 -0.0172 0.0079 -0.0059 2. (1.99601) BD ( 1) H 2 - N 6 ( 27.94%) 0.5286* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0003 -0.0209 -0.0236 0.0000 ( 72.06%) 0.8489* N 6 s( 22.53%)p 3.44( 77.42%)d 0.00( 0.05%) 0.0000 0.4745 -0.0097 0.0003 0.7007 0.0125 0.5319 0.0118 0.0000 0.0000 0.0161 0.0000 0.0000 0.0129 -0.0087 3. (1.99681) BD ( 1) H 3 - N 6 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0037 -0.0164 0.0266 ( 72.14%) 0.8494* N 6 s( 22.00%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 -0.4690 0.0086 -0.0002 -0.0796 -0.0003 0.5229 0.0086 -0.7067 -0.0126 0.0053 -0.0094 0.0172 0.0079 -0.0059 4. (1.98932) BD ( 1) H 4 - B 7 ( 55.80%) 0.7470* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0025 0.0018 -0.0116 -0.0151 ( 44.20%) 0.6649* B 7 s( 30.67%)p 2.26( 69.22%)d 0.00( 0.11%) -0.0001 0.5537 0.0087 0.0026 -0.0093 -0.0142 0.4386 0.0091 0.7067 0.0004 0.0029 0.0090 0.0224 -0.0066 0.0227 5. (1.98932) BD ( 1) H 5 - B 7 ( 55.80%) 0.7470* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0025 0.0018 -0.0116 0.0151 ( 44.20%) 0.6649* B 7 s( 30.67%)p 2.26( 69.22%)d 0.00( 0.11%) -0.0001 0.5537 0.0087 0.0026 -0.0093 -0.0142 0.4386 0.0091 -0.7067 -0.0004 0.0029 -0.0090 -0.0224 -0.0066 0.0227 6. (1.99299) BD ( 1) N 6 - B 7 ( 83.70%) 0.9149* N 6 s( 33.41%)p 1.99( 66.59%)d 0.00( 0.00%) -0.0001 -0.5778 -0.0169 0.0006 0.7035 -0.0358 -0.4112 0.0234 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0004 -0.0010 ( 16.30%) 0.4037* B 7 s( 15.65%)p 5.37( 84.04%)d 0.02( 0.31%) -0.0001 -0.3951 0.0181 0.0069 -0.7812 -0.0287 0.4789 0.0044 0.0000 0.0000 0.0433 0.0000 0.0000 -0.0243 0.0252 7. (1.99717) BD ( 1) B 7 - F 8 ( 17.08%) 0.4133* B 7 s( 23.12%)p 3.31( 76.58%)d 0.01( 0.31%) -0.0001 0.4800 -0.0269 -0.0061 -0.6196 -0.0113 -0.6176 -0.0167 0.0000 0.0000 0.0474 0.0000 0.0000 -0.0119 -0.0266 ( 82.92%) 0.9106* F 8 s( 45.31%)p 1.20( 54.57%)d 0.00( 0.12%) 0.0000 0.6731 -0.0035 0.0027 0.4864 -0.0022 0.5559 -0.0062 0.0000 0.0000 0.0300 0.0000 0.0000 -0.0008 -0.0179 8. (1.99974) CR ( 1) N 6 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99924) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99997) CR ( 1) F 8 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99269) LP ( 1) F 8 s( 54.65%)p 0.83( 45.33%)d 0.00( 0.02%) -0.0001 0.7392 0.0025 -0.0021 -0.4599 0.0011 -0.4917 0.0012 0.0000 0.0000 -0.0139 0.0000 0.0000 -0.0005 0.0075 12. (1.95297) LP ( 2) F 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0003 0.0000 0.0185 0.0158 0.0000 0.0000 13. (1.92395) LP ( 3) F 8 s( 0.03%)p99.99( 99.90%)d 2.34( 0.07%) 0.0000 0.0165 0.0018 0.0036 0.7422 0.0037 -0.6694 -0.0028 0.0000 0.0000 0.0005 0.0000 0.0000 0.0260 -0.0009 14. (0.00197) RY*( 1) H 1 s( 96.92%)p 0.03( 3.08%) 0.0037 0.9845 0.1576 -0.0768 -0.0099 15. (0.00025) RY*( 2) H 1 s( 3.01%)p32.22( 96.99%) 0.0000 0.1735 -0.9230 0.3379 -0.0620 16. (0.00021) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) -0.0004 0.0044 0.3254 0.7915 -0.5174 17. (0.00001) RY*( 4) H 1 s( 0.17%)p99.99( 99.83%) 18. (0.00085) RY*( 1) H 2 s( 86.93%)p 0.15( 13.07%) 0.0019 0.9324 0.3018 -0.1990 0.0000 19. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 20. (0.00020) RY*( 3) H 2 s( 12.87%)p 6.77( 87.13%) -0.0002 0.3588 -0.7055 0.6112 0.0000 21. (0.00001) RY*( 4) H 2 s( 0.29%)p99.99( 99.71%) 22. (0.00197) RY*( 1) H 3 s( 96.92%)p 0.03( 3.08%) 0.0037 0.9845 0.1576 -0.0768 0.0099 23. (0.00025) RY*( 2) H 3 s( 3.01%)p32.22( 96.99%) 0.0000 0.1735 -0.9230 0.3379 0.0620 24. (0.00021) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) -0.0004 0.0044 0.3254 0.7915 0.5173 25. (0.00001) RY*( 4) H 3 s( 0.17%)p99.99( 99.83%) 26. (0.00085) RY*( 1) H 4 s( 96.52%)p 0.04( 3.48%) -0.0008 0.9825 -0.1227 -0.0474 0.1322 27. (0.00005) RY*( 2) H 4 s( 0.82%)p99.99( 99.18%) 28. (0.00003) RY*( 3) H 4 s( 0.01%)p 1.00( 99.99%) 29. (0.00001) RY*( 4) H 4 s( 2.69%)p36.24( 97.31%) 30. (0.00085) RY*( 1) H 5 s( 96.52%)p 0.04( 3.48%) -0.0008 0.9825 -0.1227 -0.0474 -0.1322 31. (0.00005) RY*( 2) H 5 s( 0.82%)p99.99( 99.18%) 32. (0.00003) RY*( 3) H 5 s( 0.01%)p 1.00( 99.99%) 33. (0.00001) RY*( 4) H 5 s( 2.69%)p36.24( 97.31%) 34. (0.00136) RY*( 1) N 6 s( 31.09%)p 2.19( 68.24%)d 0.02( 0.67%) 0.0000 -0.0108 0.5556 0.0455 0.0310 -0.0286 0.0012 -0.8250 0.0000 0.0000 -0.0380 0.0000 0.0000 -0.0631 0.0355 35. (0.00039) RY*( 2) N 6 s( 16.56%)p 2.34( 38.71%)d 2.70( 44.73%) 0.0000 -0.0125 0.4066 -0.0115 0.0048 0.5912 -0.0330 0.1908 0.0000 0.0000 0.4536 0.0000 0.0000 0.4802 -0.1049 36. (0.00030) RY*( 3) N 6 s( 0.00%)p 1.00( 5.15%)d18.42( 94.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0297 -0.2249 0.0000 -0.7028 0.6742 0.0000 0.0000 37. (0.00011) RY*( 4) N 6 s( 0.00%)p 1.00( 83.41%)d 0.20( 16.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0136 0.9132 0.0000 -0.3936 -0.1050 0.0000 0.0000 38. (0.00011) RY*( 5) N 6 s( 5.21%)p 5.40( 28.13%)d12.79( 66.66%) 0.0000 0.0133 -0.1305 0.1868 -0.0159 -0.5137 -0.0013 -0.1310 0.0000 0.0000 -0.0199 0.0000 0.0000 0.7468 -0.3295 39. (0.00003) RY*( 6) N 6 s( 39.36%)p 1.34( 52.67%)d 0.20( 7.98%) 40. (0.00000) RY*( 7) N 6 s( 0.00%)p 1.00( 11.52%)d 7.68( 88.48%) 41. (0.00000) RY*( 8) N 6 s( 91.41%)p 0.02( 1.43%)d 0.08( 7.16%) 42. (0.00000) RY*( 9) N 6 s( 13.23%)p 0.78( 10.27%)d 5.78( 76.50%) 43. (0.00000) RY*(10) N 6 s( 3.19%)p 0.18( 0.59%)d30.16( 96.22%) 44. (0.00703) RY*( 1) B 7 s( 24.73%)p 3.02( 74.66%)d 0.02( 0.61%) 0.0000 0.0111 0.4956 -0.0399 -0.0263 0.5925 -0.0167 0.6281 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0762 -0.0004 45. (0.00505) RY*( 2) B 7 s( 0.00%)p 1.00( 81.26%)d 0.23( 18.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.9014 0.0000 0.2972 0.3146 0.0000 0.0000 46. (0.00497) RY*( 3) B 7 s( 4.49%)p15.32( 68.79%)d 5.95( 26.72%) 0.0000 -0.0075 0.2102 0.0251 0.0381 -0.6501 -0.0398 0.5121 0.0000 0.0000 0.1464 0.0000 0.0000 -0.4825 0.1137 47. (0.00036) RY*( 4) B 7 s( 0.00%)p 1.00( 13.82%)d 6.23( 86.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0308 -0.3705 0.0000 0.1528 0.9157 0.0000 0.0000 48. (0.00037) RY*( 5) B 7 s( 41.85%)p 0.61( 25.38%)d 0.78( 32.77%) 0.0000 0.0090 0.6441 0.0595 -0.0136 0.0311 -0.0273 -0.5019 0.0000 0.0000 -0.3923 0.0000 0.0000 -0.3589 0.2121 49. (0.00009) RY*( 6) B 7 s( 23.98%)p 0.83( 19.80%)d 2.34( 56.21%) 50. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.03%)d18.88( 94.97%) 51. (0.00000) RY*( 8) B 7 s( 89.13%)p 0.02( 1.84%)d 0.10( 9.03%) 52. (0.00000) RY*( 9) B 7 s( 11.74%)p 0.76( 8.87%)d 6.76( 79.39%) 53. (0.00000) RY*(10) B 7 s( 3.98%)p 0.37( 1.49%)d23.78( 94.54%) 54. (0.00027) RY*( 1) F 8 s( 0.00%)p 1.00( 93.89%)d 0.07( 6.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9690 0.0000 -0.0715 -0.2366 0.0000 0.0000 55. (0.00013) RY*( 2) F 8 s( 5.51%)p16.16( 89.11%)d 0.97( 5.37%) 0.0000 -0.0013 0.1740 0.1577 -0.0011 0.8470 -0.0012 -0.4168 0.0000 0.0000 0.0931 0.0000 0.0000 -0.1975 0.0779 56. (0.00001) RY*( 3) F 8 s( 9.42%)p 9.47( 89.18%)d 0.15( 1.40%) 57. (0.00001) RY*( 4) F 8 s( 96.33%)p 0.04( 3.67%)d 0.00( 0.01%) 58. (0.00000) RY*( 5) F 8 s( 88.53%)p 0.13( 11.47%)d 0.00( 0.00%) 59. (0.00001) RY*( 6) F 8 s( 0.08%)p11.71( 0.94%)d99.99( 98.98%) 60. (0.00000) RY*( 7) F 8 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 61. (0.00000) RY*( 8) F 8 s( 0.00%)p 1.00( 5.59%)d16.88( 94.41%) 62. (0.00000) RY*( 9) F 8 s( 0.10%)p55.27( 5.27%)d99.99( 94.64%) 63. (0.00001) RY*(10) F 8 s( 0.05%)p11.73( 0.57%)d99.99( 99.38%) 64. (0.00848) BD*( 1) H 1 - N 6 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0037 -0.0164 -0.0266 ( 27.86%) -0.5278* N 6 s( 22.00%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 -0.4690 0.0086 -0.0002 -0.0796 -0.0003 0.5229 0.0086 0.7067 0.0126 0.0053 0.0094 -0.0172 0.0079 -0.0059 65. (0.00570) BD*( 1) H 2 - N 6 ( 72.06%) 0.8489* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0003 -0.0209 -0.0236 0.0000 ( 27.94%) -0.5286* N 6 s( 22.53%)p 3.44( 77.42%)d 0.00( 0.05%) 0.0000 0.4745 -0.0097 0.0003 0.7007 0.0125 0.5319 0.0118 0.0000 0.0000 0.0161 0.0000 0.0000 0.0129 -0.0087 66. (0.00848) BD*( 1) H 3 - N 6 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0037 -0.0164 0.0266 ( 27.86%) -0.5278* N 6 s( 22.00%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 -0.4690 0.0086 -0.0002 -0.0796 -0.0003 0.5229 0.0086 -0.7067 -0.0126 0.0053 -0.0094 0.0172 0.0079 -0.0059 67. (0.02613) BD*( 1) H 4 - B 7 ( 44.20%) 0.6649* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0025 -0.0018 0.0116 0.0151 ( 55.80%) -0.7470* B 7 s( 30.67%)p 2.26( 69.22%)d 0.00( 0.11%) 0.0001 -0.5537 -0.0087 -0.0026 0.0093 0.0142 -0.4386 -0.0091 -0.7067 -0.0004 -0.0029 -0.0090 -0.0224 0.0066 -0.0227 68. (0.02613) BD*( 1) H 5 - B 7 ( 44.20%) 0.6649* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0025 -0.0018 0.0116 -0.0151 ( 55.80%) -0.7470* B 7 s( 30.67%)p 2.26( 69.22%)d 0.00( 0.11%) 0.0001 -0.5537 -0.0087 -0.0026 0.0093 0.0142 -0.4386 -0.0091 0.7067 0.0004 -0.0029 0.0090 0.0224 0.0066 -0.0227 69. (0.06355) BD*( 1) N 6 - B 7 ( 16.30%) 0.4037* N 6 s( 33.41%)p 1.99( 66.59%)d 0.00( 0.00%) 0.0001 0.5778 0.0169 -0.0006 -0.7035 0.0358 0.4112 -0.0234 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0004 0.0010 ( 83.70%) -0.9149* B 7 s( 15.65%)p 5.37( 84.04%)d 0.02( 0.31%) 0.0001 0.3951 -0.0181 -0.0069 0.7812 0.0287 -0.4789 -0.0044 0.0000 0.0000 -0.0433 0.0000 0.0000 0.0243 -0.0252 70. (0.00592) BD*( 1) B 7 - F 8 ( 82.92%) 0.9106* B 7 s( 23.12%)p 3.31( 76.58%)d 0.01( 0.31%) -0.0001 0.4800 -0.0269 -0.0061 -0.6196 -0.0113 -0.6176 -0.0167 0.0000 0.0000 0.0474 0.0000 0.0000 -0.0119 -0.0266 ( 17.08%) -0.4133* F 8 s( 45.31%)p 1.20( 54.57%)d 0.00( 0.12%) 0.0000 0.6731 -0.0035 0.0027 0.4864 -0.0022 0.5559 -0.0062 0.0000 0.0000 0.0300 0.0000 0.0000 -0.0008 -0.0179 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 6 36.1 96.0 -- -- -- 143.2 278.6 1.6 2. BD ( 1) H 2 - N 6 90.0 218.8 -- -- -- 90.0 37.3 1.4 3. BD ( 1) H 3 - N 6 143.9 96.0 -- -- -- 36.8 278.6 1.6 4. BD ( 1) H 4 - B 7 147.8 265.0 -- -- -- 32.4 93.0 4.3 5. BD ( 1) H 5 - B 7 32.2 265.0 -- -- -- 147.6 93.0 4.3 6. BD ( 1) N 6 - B 7 90.0 150.3 -- -- -- 90.0 329.2 1.1 7. BD ( 1) B 7 - F 8 90.0 227.7 90.0 225.2 2.5 -- -- -- 11. LP ( 1) F 8 -- -- 90.0 226.9 -- -- -- -- 12. LP ( 2) F 8 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 3) F 8 -- -- 90.0 318.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 6 / 69. BD*( 1) N 6 - B 7 0.53 0.93 0.020 1. BD ( 1) H 1 - N 6 / 70. BD*( 1) B 7 - F 8 0.58 1.04 0.022 2. BD ( 1) H 2 - N 6 / 70. BD*( 1) B 7 - F 8 0.70 1.04 0.024 3. BD ( 1) H 3 - N 6 / 69. BD*( 1) N 6 - B 7 0.53 0.93 0.020 3. BD ( 1) H 3 - N 6 / 70. BD*( 1) B 7 - F 8 0.58 1.04 0.022 4. BD ( 1) H 4 - B 7 / 64. BD*( 1) H 1 - N 6 2.06 0.77 0.036 4. BD ( 1) H 4 - B 7 / 69. BD*( 1) N 6 - B 7 0.78 0.61 0.020 4. BD ( 1) H 4 - B 7 / 70. BD*( 1) B 7 - F 8 0.54 0.72 0.018 5. BD ( 1) H 5 - B 7 / 66. BD*( 1) H 3 - N 6 2.06 0.77 0.036 5. BD ( 1) H 5 - B 7 / 69. BD*( 1) N 6 - B 7 0.78 0.61 0.020 5. BD ( 1) H 5 - B 7 / 70. BD*( 1) B 7 - F 8 0.54 0.72 0.018 6. BD ( 1) N 6 - B 7 / 14. RY*( 1) H 1 0.62 1.21 0.024 6. BD ( 1) N 6 - B 7 / 18. RY*( 1) H 2 0.72 1.39 0.028 6. BD ( 1) N 6 - B 7 / 22. RY*( 1) H 3 0.62 1.21 0.024 6. BD ( 1) N 6 - B 7 / 64. BD*( 1) H 1 - N 6 1.32 1.00 0.033 6. BD ( 1) N 6 - B 7 / 65. BD*( 1) H 2 - N 6 1.22 1.00 0.031 6. BD ( 1) N 6 - B 7 / 66. BD*( 1) H 3 - N 6 1.32 1.00 0.033 6. BD ( 1) N 6 - B 7 / 69. BD*( 1) N 6 - B 7 0.72 0.84 0.022 6. BD ( 1) N 6 - B 7 / 70. BD*( 1) B 7 - F 8 1.14 0.95 0.029 7. BD ( 1) B 7 - F 8 / 44. RY*( 1) B 7 0.88 1.57 0.033 7. BD ( 1) B 7 - F 8 / 65. BD*( 1) H 2 - N 6 0.58 1.40 0.026 7. BD ( 1) B 7 - F 8 / 69. BD*( 1) N 6 - B 7 1.58 1.24 0.040 8. CR ( 1) N 6 / 46. RY*( 3) B 7 0.76 15.12 0.096 9. CR ( 1) B 7 / 70. BD*( 1) B 7 - F 8 1.74 7.03 0.099 10. CR ( 1) F 8 / 44. RY*( 1) B 7 1.88 24.91 0.194 11. LP ( 1) F 8 / 44. RY*( 1) B 7 6.88 1.41 0.088 12. LP ( 2) F 8 / 45. RY*( 2) B 7 1.22 1.07 0.033 12. LP ( 2) F 8 / 67. BD*( 1) H 4 - B 7 8.50 0.80 0.074 12. LP ( 2) F 8 / 68. BD*( 1) H 5 - B 7 8.50 0.80 0.074 13. LP ( 3) F 8 / 46. RY*( 3) B 7 0.85 1.19 0.029 13. LP ( 3) F 8 / 65. BD*( 1) H 2 - N 6 0.60 0.74 0.019 13. LP ( 3) F 8 / 67. BD*( 1) H 4 - B 7 1.24 0.81 0.029 13. LP ( 3) F 8 / 68. BD*( 1) H 5 - B 7 1.24 0.81 0.029 13. LP ( 3) F 8 / 69. BD*( 1) N 6 - B 7 17.95 0.58 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H5BFN) 1. BD ( 1) H 1 - N 6 1.99681 -0.67993 70(v),69(g) 2. BD ( 1) H 2 - N 6 1.99601 -0.68484 70(v) 3. BD ( 1) H 3 - N 6 1.99681 -0.67993 70(v),69(g) 4. BD ( 1) H 4 - B 7 1.98932 -0.35985 64(v),69(g),70(g) 5. BD ( 1) H 5 - B 7 1.98932 -0.35985 66(v),69(g),70(g) 6. BD ( 1) N 6 - B 7 1.99299 -0.58806 64(g),66(g),65(g),70(g) 69(g),18(v),14(v),22(v) 7. BD ( 1) B 7 - F 8 1.99717 -0.99100 69(g),44(g),65(v) 8. CR ( 1) N 6 1.99974 -14.26360 46(v) 9. CR ( 1) B 7 1.99924 -6.66786 70(g) 10. CR ( 1) F 8 1.99997 -24.33300 44(v) 11. LP ( 1) F 8 1.99269 -0.83110 44(v) 12. LP ( 2) F 8 1.95297 -0.32405 67(v),68(v),45(v) 13. LP ( 3) F 8 1.92395 -0.32667 69(v),67(v),68(v),46(v) 65(r) 14. RY*( 1) H 1 0.00197 0.62199 15. RY*( 2) H 1 0.00025 2.25676 16. RY*( 3) H 1 0.00021 2.30031 17. RY*( 4) H 1 0.00001 2.95011 18. RY*( 1) H 2 0.00085 0.80603 19. RY*( 2) H 2 0.00022 2.29382 20. RY*( 3) H 2 0.00020 2.05911 21. RY*( 4) H 2 0.00001 2.94847 22. RY*( 1) H 3 0.00197 0.62199 23. RY*( 2) H 3 0.00025 2.25676 24. RY*( 3) H 3 0.00021 2.30031 25. RY*( 4) H 3 0.00001 2.95011 26. RY*( 1) H 4 0.00085 0.84684 27. RY*( 2) H 4 0.00005 2.51964 28. RY*( 3) H 4 0.00003 2.29055 29. RY*( 4) H 4 0.00001 2.69701 30. RY*( 1) H 5 0.00085 0.84684 31. RY*( 2) H 5 0.00005 2.51964 32. RY*( 3) H 5 0.00003 2.29055 33. RY*( 4) H 5 0.00001 2.69701 34. RY*( 1) N 6 0.00136 1.00195 35. RY*( 2) N 6 0.00039 1.56944 36. RY*( 3) N 6 0.00030 2.19020 37. RY*( 4) N 6 0.00011 0.92503 38. RY*( 5) N 6 0.00011 1.85290 39. RY*( 6) N 6 0.00003 1.17226 40. RY*( 7) N 6 0.00000 2.17654 41. RY*( 8) N 6 0.00000 3.70665 42. RY*( 9) N 6 0.00000 2.09999 43. RY*( 10) N 6 0.00000 2.18893 44. RY*( 1) B 7 0.00703 0.57866 45. RY*( 2) B 7 0.00505 0.74298 46. RY*( 3) B 7 0.00497 0.86125 47. RY*( 4) B 7 0.00036 1.85125 48. RY*( 5) B 7 0.00037 1.05100 49. RY*( 6) B 7 0.00009 1.72721 50. RY*( 7) B 7 0.00000 1.56808 51. RY*( 8) B 7 0.00000 3.06109 52. RY*( 9) B 7 0.00000 1.60590 53. RY*( 10) B 7 0.00000 1.83816 54. RY*( 1) F 8 0.00027 1.45850 55. RY*( 2) F 8 0.00013 1.54269 56. RY*( 3) F 8 0.00001 2.18226 57. RY*( 4) F 8 0.00001 3.33213 58. RY*( 5) F 8 0.00000 2.15151 59. RY*( 6) F 8 0.00001 2.35037 60. RY*( 7) F 8 0.00000 2.01756 61. RY*( 8) F 8 0.00000 2.04740 62. RY*( 9) F 8 0.00000 2.13259 63. RY*( 10) F 8 0.00001 2.13013 64. BD*( 1) H 1 - N 6 0.00848 0.41367 65. BD*( 1) H 2 - N 6 0.00570 0.41293 66. BD*( 1) H 3 - N 6 0.00848 0.41367 67. BD*( 1) H 4 - B 7 0.02613 0.47995 68. BD*( 1) H 5 - B 7 0.02613 0.47995 69. BD*( 1) N 6 - B 7 0.06355 0.25273 70. BD*( 1) B 7 - F 8 0.00592 0.35970 ------------------------------- Total Lewis 25.82698 ( 99.3345%) Valence non-Lewis 0.14439 ( 0.5553%) Rydberg non-Lewis 0.02863 ( 0.1101%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-29-15-2\SP\RB3LYP\6-31G(d,p)\B1F1H5N1\SCAN-USER-1\05-Mar- 2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\NH3BH3 fl uorine MWT NBO\\0,1\H,0,-1.255197,-0.786161,0.823235\H,0,-1.98648,0.44 9133,0.000017\H,0,-1.255215,-0.786139,-0.82325\H,0,0.225953,1.295865,- 1.027098\H,0,0.225952,1.295864,1.027098\N,0,-1.192174,-0.18841,0.\B,0, 0.282096,0.65183,0.\F,0,1.219969,-0.37876,0.\\Version=ES64L-G09RevD.01 \State=1-A\HF=-182.5211372\RMSD=5.980e-09\Dipole=-2.0631773,-0.7964511 ,0.0000006\Quadrupole=2.1940761,-1.5323486,-0.6617275,0.873534,0.00000 19,0.0000025\PG=C01 [X(B1F1H5N1)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 11.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 5 21:01:37 2015.