�� ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.2.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 Ute Becker : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 4.2.3 For citations please refer to: https://tddft.org/programs/libxc/ This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines Your calculation utilizes the atom-pairwise dispersion correction with the Becke-Johnson damping scheme (D3BJ) Cite in your paper: S.Grimme, S.Ehrlich, L.Goerigk, J Comput Chem, (2011), 32, 1456???1465 S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJK basis set information ----- Your calculation utilizes the auxiliary basis: def2/JK H-Ba, Hf-Rn: F. Weigend, J. Comput. Chem. 29, 167 (2008). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = ammineborane-tpssh.inp | 1> %pal | 2> nprocs 8 | 3> end | 4> ! rks tpssh ri-jk def2-tzvp def2/jk d3 | 5> ! PrintBasis def2-tzvp | 6> %output | 7> print[p_mos] 1 | 8> end | 9> %nbo | 10> NBOKEYLIST = "$NBO nrt e2pert plot archive molden=nbo $END" | 11> end | 12> *xyz 0 1 | 13> N -0.65575201091772 -2.51412931163043 -0.00000033480838 | 14> B -1.20810163248063 -0.95263004762895 -0.00000016608682 | 15> H -0.75841530364408 -0.46636864506481 1.01276265787411 | 16> H -0.75838604994459 -0.46635856416627 -1.01274487500800 | 17> H -2.41387979032760 -1.05221435902390 -0.00001748118884 | 18> H -0.98137399605481 -3.01718883253230 0.82235977309650 | 19> H -0.98144753306857 -3.01721427455128 -0.82231554101505 | 20> H 0.36153831643801 -2.54216596540206 -0.00004503286352 | 21> ** ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N -0.655752 -2.514129 -0.000000 B -1.208102 -0.952630 -0.000000 H -0.758415 -0.466369 1.012763 H -0.758386 -0.466359 -1.012745 H -2.413880 -1.052214 -0.000017 H -0.981374 -3.017189 0.822360 H -0.981448 -3.017214 -0.822316 H 0.361538 -2.542166 -0.000045 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 -1.239192 -4.751016 -0.000001 1 B 5.0000 0 10.810 -2.282981 -1.800210 -0.000000 2 H 1.0000 0 1.008 -1.433197 -0.881309 1.913844 3 H 1.0000 0 1.008 -1.433142 -0.881290 -1.913810 4 H 1.0000 0 1.008 -4.561572 -1.988397 -0.000033 5 H 1.0000 0 1.008 -1.854528 -5.701661 1.554035 6 H 1.0000 0 1.008 -1.854667 -5.701709 -1.553951 7 H 1.0000 0 1.008 0.683208 -4.803997 -0.000085 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 B 1 0 0 1.656312185525 0.00000000 0.00000000 H 2 1 0 1.210105980302 104.76805780 0.00000000 H 2 1 3 1.210105741765 104.76803835 119.88077391 H 2 1 3 1.209883466007 104.75893049 239.94041447 H 1 2 3 1.017533638681 111.06166777 60.05630705 H 1 2 3 1.017533464523 111.06164922 180.05574199 H 1 2 3 1.017676601914 111.05891015 300.05604165 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 B 1 0 0 3.129976422918 0.00000000 0.00000000 H 2 1 0 2.286768895792 104.76805780 0.00000000 H 2 1 3 2.286768445021 104.76803835 119.88077391 H 2 1 3 2.286348404712 104.75893049 239.94041447 H 1 2 3 1.922859909160 111.06166777 60.05630705 H 1 2 3 1.922859580049 111.06164922 180.05574199 H 1 2 3 1.923130070518 111.05891015 300.05604165 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type B : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0N basis set group => 1 Atom 1B basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5H basis set group => 3 Atom 6H basis set group => 3 Atom 7H basis set group => 3 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 34.0613410000 0.0254393072 2 5.1235746000 0.1900859489 3 1.1646626000 0.8524411301 S 1 1 0.3272304100 1.0000000000 S 1 1 0.1030724100 1.0000000000 P 1 1 0.8000000000 1.0000000000 end; # Basis set for element : B NewGTO B S 6 1 8564.8660687000 0.0006375464 2 1284.1516263000 0.0049364466 3 292.2787160400 0.0255181244 4 82.7754691760 0.1014577835 5 27.0179392690 0.3088586856 6 9.8149619660 0.6523463970 S 2 1 3.9318559059 0.6715277955 2 1.6595599712 0.3585034506 S 1 1 0.3576296524 1.0000000000 S 1 1 0.1424627750 1.0000000000 S 1 1 0.0605605948 1.0000000000 P 4 1 22.4538758030 0.0111890363 2 5.1045058330 0.0730161447 3 1.4986081344 0.2927442869 4 0.5092783132 0.7389636283 P 1 1 0.1814707780 1.0000000000 P 1 1 0.0646218939 1.0000000000 D 1 1 0.6610000000 1.0000000000 D 1 1 0.1990000000 1.0000000000 F 1 1 0.4900000000 1.0000000000 end; # Basis set for element : N NewGTO N S 6 1 19730.8006470000 0.0005862639 2 2957.8958745000 0.0045428821 3 673.2213359500 0.0235584136 4 190.6824949400 0.0947091933 5 62.2954418980 0.2971978492 6 22.6541611820 0.6691624689 S 2 1 8.9791477428 0.6459668363 2 3.6863002370 0.3870057440 S 1 1 0.8466007680 1.0000000000 S 1 1 0.3364713377 1.0000000000 S 1 1 0.1364765367 1.0000000000 P 4 1 49.2003805100 0.0114488252 2 11.3467905370 0.0784223379 3 3.4273972411 0.3081809474 4 1.1785525134 0.7202719637 P 1 1 0.4164220497 1.0000000000 P 1 1 0.1426082601 1.0000000000 D 1 1 1.6540000000 1.0000000000 D 1 1 0.4690000000 1.0000000000 F 1 1 1.0930000000 1.0000000000 end; ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type N : 14s10p6d2f1g contracted to 10s8p4d2f1g pattern {5111111111/31111111/3111/11/1} Group 2 Type B : 14s10p6d2f1g contracted to 10s8p5d1f1g pattern {5111111111/31111111/21111/2/1} Group 3 Type H : 4s2p2d contracted to 2s2p2d pattern {31/11/11} Atom 0N basis set group => 1 Atom 1B basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5H basis set group => 3 Atom 6H basis set group => 3 Atom 7H basis set group => 3 -------------------------------------- AUXILIARY/JK BASIS SET IN INPUT FORMAT -------------------------------------- # Auxiliary/JK basis set for element : H NewAuxJKGTO H S 3 1 22.0683430000 0.0424380615 2 4.3905712000 0.3158026706 3 1.0540787000 0.7340270752 S 1 1 0.2717874000 1.0000000000 P 1 1 1.8529979000 1.0000000000 P 1 1 0.3881034000 1.0000000000 D 1 1 2.5579933000 1.0000000000 D 1 1 0.3292649000 1.0000000000 end; # Auxiliary/JK basis set for element : B NewAuxJKGTO B S 5 1 305.0512594000 0.1015106529 2 137.9004753000 0.0460073520 3 65.1118530000 0.2775735463 4 32.0450799000 0.2845875392 5 16.3992559000 0.4011197524 S 1 1 8.7025338000 1.0000000000 S 1 1 4.7737916000 1.0000000000 S 1 1 2.6974657000 1.0000000000 S 1 1 1.5640429000 1.0000000000 S 1 1 0.9266701000 1.0000000000 S 1 1 0.5585253000 1.0000000000 S 1 1 0.3408434000 1.0000000000 S 1 1 0.2095733000 1.0000000000 S 1 1 0.1291850000 1.0000000000 P 3 1 94.4699840000 0.0908086705 2 36.8198129000 0.2446254223 3 15.7101210000 0.7424927475 P 1 1 6.7457081000 1.0000000000 P 1 1 3.1084655000 1.0000000000 P 1 1 1.4682066000 1.0000000000 P 1 1 0.7130179000 1.0000000000 P 1 1 0.3533840000 1.0000000000 P 1 1 0.1773294000 1.0000000000 P 1 1 0.0902499000 1.0000000000 D 2 1 5.3664080000 0.3364664849 2 2.0479009000 0.7412640285 D 1 1 0.8743697000 1.0000000000 D 1 1 0.4079433000 1.0000000000 D 1 1 0.2015440000 1.0000000000 D 1 1 0.1015676000 1.0000000000 F 2 1 1.5043374000 0.3634321219 2 0.5948718000 0.7313738801 G 1 1 0.8766557000 1.0000000000 end; # Auxiliary/JK basis set for element : N NewAuxJKGTO N S 5 1 502.8608492000 0.1002743105 2 209.9650046000 0.0915939464 3 92.4340089000 0.3089347807 4 42.8175835000 0.3272823371 5 20.8176154000 0.2971727757 S 1 1 10.5912894000 1.0000000000 S 1 1 5.6186543000 1.0000000000 S 1 1 3.0952689000 1.0000000000 S 1 1 1.7624885000 1.0000000000 S 1 1 1.0319737000 1.0000000000 S 1 1 0.6178352000 1.0000000000 S 1 1 0.3759343000 1.0000000000 S 1 1 0.2310083000 1.0000000000 S 1 1 0.1424224000 1.0000000000 P 3 1 44.6074972000 0.3747855226 2 22.5230671000 0.1409776770 3 11.3723303000 0.5894306313 P 1 1 5.7421344000 1.0000000000 P 1 1 2.8993384000 1.0000000000 P 1 1 1.4639486000 1.0000000000 P 1 1 0.7391861000 1.0000000000 P 1 1 0.3732351000 1.0000000000 P 1 1 0.1884567000 1.0000000000 P 1 1 0.0951571000 1.0000000000 D 3 1 46.8440406000 0.0342155758 2 14.8824561000 0.2331316544 3 5.3437066000 0.8235369075 D 1 1 2.1154199000 1.0000000000 D 1 1 0.8923218000 1.0000000000 D 1 1 0.3848043000 1.0000000000 F 1 1 2.4229788000 1.0000000000 F 1 1 0.8335441000 1.0000000000 G 1 1 1.4586791000 1.0000000000 end; Checking for AutoStart: The File: ammineborane-tpssh.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 76 # of primitive gaussian functions ... 140 # of contracted shells ... 46 # of contracted basis functions ... 98 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 114 # of primitive gaussian functions ... 314 # of contracted shells ... 86 # of contracted aux-basis functions ... 260 Highest angular momentum ... 4 Maximum contraction depth ... 5 Ratio of auxiliary to basis functions ... 2.65 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.001 sec) 1080 of 1081 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.000 sec) Storage of shell pair data ... done ( 0.013 sec) Shell pair data done in ( 0.014 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.267 sec ( 0.004 min) One electron matrix time ... 0.026 sec ( 0.000 min) = 9.7% Schwartz matrix evaluation time ... 0.170 sec ( 0.003 min) = 63.7% Two index repulsion integral time ... 0.003 sec ( 0.000 min) = 1.1% Cholesky decomposition of V ... 0.014 sec ( 0.000 min) = 5.2% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... TPSS Correlation Functional Correlation .... TPSS LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.100000 Scaling of DF-GGA-X ScalDFX .... 0.900000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF NL short-range parameter .... 5.200000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 260 RI-JK (J+K treated both via RI) .... on General Settings: Integral files IntName .... ammineborane-tpssh Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 18 Basis Dimension Dim .... 98 Nuclear Repulsion ENuc .... 40.5650603602 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.561e-03 Time for diagonalization ... 0.012 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.055 sec Total time needed ... 0.069 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: ammineborane-tpssh.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.2 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 8144 ( 0.0 sec) # of grid points (after weights+screening) ... 7822 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 7822 Total number of batches ... 126 Average number of points per batch ... 62 Average number of grid points per atom ... 978 Average number of shells per batch ... 42.29 (91.94%) Average number of basis functions per batch ... 91.24 (93.10%) Average number of large shells per batch ... 39.41 (93.18%) Average number of large basis fcns per batch ... 87.41 (95.81%) Average number of aux-shells per batch ... 42.29 (49.18%) Average number of aux functions per batch ... 91.24 (35.09%) Maximum spatial batch extension ... 2.78, 2.79, 1.81 au Average spatial batch extension ... 0.17, 0.19, 0.16 au Time for grid setup = 0.128 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -83.25936459 -83.2593645858 0.000002 0.000002 0.000003 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32704 ( 0.0 sec) # of grid points (after weights+screening) ... 31190 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 31190 Total number of batches ... 493 Average number of points per batch ... 63 Average number of grid points per atom ... 3899 Average number of shells per batch ... 43.78 (95.17%) Average number of basis functions per batch ... 94.95 (96.89%) Average number of large shells per batch ... 40.03 (91.44%) Average number of large basis fcns per batch ... 89.24 (93.98%) Maximum spatial batch extension ... 1.47, 1.63, 1.56 au Average spatial batch extension ... 0.10, 0.11, 0.10 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000649203 Integrated number of electrons ... 18.000052081 Previous integrated no of electrons ... 18.003956469 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -83.25871538 Eh -2265.58483 eV Components: Nuclear Repulsion : 40.56506036 Eh 1103.83141 eV Electronic Energy : -123.82377574 Eh -3369.41624 eV One Electron Energy: -190.81114826 Eh -5192.23531 eV Two Electron Energy: 66.98737252 Eh 1822.81908 eV Virial components: Potential Energy : -166.05232187 Eh -4518.51339 eV Kinetic Energy : 82.79360648 Eh 2252.92857 eV Virial Ratio : 2.00561769 DFT components: N(Alpha) : 9.000026040675 electrons N(Beta) : 9.000026040675 electrons N(Total) : 18.000052081350 electrons E(X) : -11.429926475644 Eh E(C) : -0.549346435168 Eh E(XC) : -11.979272910812 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.9648e-11 Tolerance : 1.0000e-06 Last MAX-Density change ... 2.3763e-06 Tolerance : 1.0000e-05 Last RMS-Density change ... 6.8674e-08 Tolerance : 1.0000e-06 Last Orbital Gradient ... 8.3368e-07 Tolerance : 5.0000e-05 Last Orbital Rotation ... 1.4668e-06 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (ammineborane-tpssh.gbw) **** **** DENSITY FILE WAS UPDATED (ammineborane-tpssh.scfp) **** **** ENERGY FILE WAS UPDATED (ammineborane-tpssh.en.tmp) **** **** THE GBW FILE WAS UPDATED (ammineborane-tpssh.gbw) **** **** DENSITY FILE WAS UPDATED (ammineborane-tpssh.scfp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -14.327197 -389.8628 1 2.0000 -6.619389 -180.1227 2 2.0000 -0.929975 -25.3059 3 2.0000 -0.531881 -14.4732 4 2.0000 -0.531864 -14.4728 5 2.0000 -0.495153 -13.4738 6 2.0000 -0.342075 -9.3083 7 2.0000 -0.264895 -7.2081 8 2.0000 -0.264567 -7.1992 9 0.0000 -0.010640 -0.2895 10 0.0000 0.058937 1.6037 11 0.0000 0.060623 1.6496 12 0.0000 0.095627 2.6021 13 0.0000 0.120419 3.2768 14 0.0000 0.143111 3.8943 15 0.0000 0.144805 3.9403 16 0.0000 0.190392 5.1808 17 0.0000 0.191908 5.2221 18 0.0000 0.225847 6.1456 19 0.0000 0.267365 7.2754 20 0.0000 0.272032 7.4024 21 0.0000 0.282688 7.6923 22 0.0000 0.332421 9.0456 23 0.0000 0.444110 12.0849 24 0.0000 0.444119 12.0851 25 0.0000 0.454627 12.3710 26 0.0000 0.458144 12.4667 27 0.0000 0.460182 12.5222 28 0.0000 0.499796 13.6002 29 0.0000 0.500523 13.6199 30 0.0000 0.616373 16.7724 31 0.0000 0.636395 17.3172 32 0.0000 0.728646 19.8275 33 0.0000 0.765977 20.8433 34 0.0000 0.767976 20.8977 35 0.0000 0.828754 22.5515 36 0.0000 0.941051 25.6073 37 0.0000 0.945088 25.7172 38 0.0000 1.079778 29.3822 39 0.0000 1.080095 29.3909 40 0.0000 1.127958 30.6933 41 0.0000 1.236955 33.6593 42 0.0000 1.237095 33.6631 43 0.0000 1.367597 37.2142 44 0.0000 1.429239 38.8916 45 0.0000 1.530546 41.6483 46 0.0000 1.674734 45.5718 47 0.0000 1.675069 45.5809 48 0.0000 1.689188 45.9651 49 0.0000 1.689393 45.9707 50 0.0000 1.757334 47.8195 51 0.0000 1.758335 47.8467 52 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0.000023 0.334975 -0.000101 -0.068576 -0.000032 1B 1f-3 -0.253009 -0.000027 0.247459 -0.000086 -0.244474 -0.000134 2H 1s 0.049036 0.000006 0.093521 -0.161411 -0.034948 0.061996 2H 2s 0.153458 -0.004598 0.238151 -0.413773 0.039063 -0.070356 2H 3s 0.112973 0.000393 0.053425 -0.090219 -0.103349 0.175027 2H 1pz -0.050519 0.028116 -0.060975 0.144261 -0.012325 -0.001750 2H 1px 0.013499 -0.044386 -0.073457 0.063962 0.011876 0.015354 2H 1py -0.124361 -0.015234 -0.015394 0.002982 0.012295 -0.007517 3H 1s 0.049035 0.000037 0.093632 0.161348 -0.034893 -0.062027 3H 2s 0.153456 0.004643 0.238351 0.413658 0.039086 0.070345 3H 3s 0.112973 -0.000332 0.053493 0.090180 -0.103141 -0.175151 3H 1pz 0.050514 0.028138 0.061052 0.144222 0.012339 -0.001741 3H 1px 0.013493 0.044385 -0.073494 -0.063932 0.011897 -0.015340 3H 1py -0.124363 0.015200 -0.015406 -0.002972 0.012261 0.007546 4H 1s 0.051653 0.000022 -0.186235 0.000064 0.069653 0.000031 4H 2s 0.166802 0.000026 -0.473197 0.000115 -0.072294 0.000015 4H 3s 0.114268 0.000031 -0.104597 0.000040 0.200413 0.000119 4H 1pz 0.000004 -0.054391 0.000005 0.039000 0.000014 -0.021366 4H 1px 0.099329 0.000018 -0.160502 0.000047 0.000706 0.000012 4H 1py -0.094456 -0.000011 -0.081426 0.000017 -0.016277 -0.000020 5H 1s -0.094911 -0.000522 -0.002277 -0.006431 0.002514 -0.003548 5H 2s -0.111749 0.003311 0.119323 0.200180 0.103798 0.163551 5H 3s 0.150030 0.001591 0.002299 0.006047 0.119855 0.212874 5H 1pz 0.059581 -0.171194 -0.022952 0.040801 0.215581 0.108855 5H 1px 0.051047 -0.280025 -0.127161 -0.099196 0.111090 -0.254834 5H 1py -0.244461 -0.095769 0.172152 0.344621 0.131549 0.070032 6H 1s -0.094910 0.000503 -0.002278 0.006431 0.002518 0.003554 6H 2s -0.111746 -0.003335 0.119190 -0.200259 0.103975 -0.163435 6H 3s 0.150030 -0.001558 0.002298 -0.006047 0.120059 -0.212760 6H 1pz -0.059545 -0.171235 0.022978 0.040791 -0.215683 0.108632 6H 1px 0.050988 0.280020 -0.127099 0.099270 0.110821 0.254962 6H 1py -0.244478 0.095717 0.171954 -0.344722 0.131628 -0.069886 7H 1s -0.098030 -0.000011 0.002028 0.000002 -0.008366 -0.000010 7H 2s -0.109590 -0.000012 -0.237238 0.000079 -0.192293 -0.000104 7H 3s 0.152674 0.000017 -0.001984 -0.000000 -0.243519 -0.000116 7H 1pz -0.000035 0.340744 0.000021 0.073910 0.000149 -0.272933 7H 1px 0.145237 0.000030 0.116736 -0.000031 -0.160846 -0.000076 7H 1py -0.203435 -0.000012 -0.401058 0.000116 -0.243087 -0.000130 90 91 92 93 94 95 4.93705 4.93729 4.98282 5.44366 5.44959 5.79930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0N 1s 0.000000 -0.000090 -0.007715 -0.000140 0.000000 -0.006844 0N 2s 0.000000 -0.000181 -0.022122 -0.000467 -0.000000 -0.054749 0N 3s -0.000004 0.002317 0.417812 0.011510 0.000000 1.915974 0N 4s 0.000010 -0.004603 -0.980910 -0.033625 -0.000001 -6.093110 0N 5s 0.000031 -0.006441 -2.530011 0.000851 0.000001 0.715029 0N 1pz -0.081547 0.000042 -0.000001 0.000040 0.366829 -0.000000 0N 1px 0.000041 0.077288 -0.088343 0.345414 -0.000038 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0.000257 0.532333 0.986781 -1.588255 0.000277 -0.506315 0N 2dxy -0.000308 -0.566986 0.791523 0.519044 0.000020 -0.417870 0N 1f0 -0.086783 0.000039 0.000028 -0.000028 -0.263251 -0.000138 0N 1f+1 0.000029 0.050143 -0.319880 0.203198 -0.000066 0.975217 0N 1f-1 -0.000017 -0.026617 0.156701 -0.879620 0.000219 0.866688 0N 1f+2 -0.124115 0.000060 -0.000019 0.000152 0.450014 0.000084 0N 1f-2 -0.036513 0.000014 -0.000014 -0.000247 -1.098811 0.000069 0N 1f+3 -0.000024 -0.049135 0.247279 0.815354 -0.000173 0.695695 0N 1f-3 -0.000062 -0.138199 -0.225464 -0.011593 0.000055 -0.063413 1B 1s 0.000001 0.000020 -0.040665 -0.000119 -0.000000 -0.005599 1B 2s 0.000001 -0.000066 -0.052694 0.000067 -0.000000 0.015529 1B 3s -0.000001 -0.000906 0.039356 -0.001975 0.000000 -0.221151 1B 4s -0.000027 0.007358 2.313887 0.004517 -0.000001 0.165194 1B 5s -0.000010 0.002372 0.907316 0.001025 0.000001 0.264855 1B 1pz -0.011843 0.000009 -0.000000 0.000001 0.003736 -0.000000 1B 1px 0.000007 0.010877 0.114550 0.003673 -0.000001 -0.015469 1B 1py 0.000007 0.003993 -0.323960 0.001397 -0.000000 0.043817 1B 2pz -0.930621 0.000540 -0.000013 -0.000094 -0.409324 0.000001 1B 2px 0.000501 0.878734 0.601793 -0.386158 0.000088 0.169946 1B 2py 0.000200 0.305484 -1.694197 -0.143110 0.000032 -0.475619 1B 3pz 0.027789 -0.000013 0.000001 0.000002 0.085323 -0.000000 1B 3px -0.000013 -0.026579 0.086392 0.081760 -0.000002 0.026910 1B 3py -0.000002 -0.010172 -0.246325 0.028359 -0.000001 -0.076600 1B 1dz2 0.000014 0.014787 -0.202232 -0.003530 0.000004 -0.065682 1B 1dxz -0.069043 0.000037 -0.000001 -0.000008 -0.043864 0.000000 1B 1dyz 0.142672 -0.000065 0.000002 0.000010 0.114424 -0.000000 1B 1dx2y2 0.000046 0.093247 -0.272766 -0.077209 0.000006 -0.088351 1B 1dxy -0.000059 -0.128445 -0.220464 0.095601 -0.000011 -0.072273 1B 2dz2 0.000196 0.333162 -0.295727 -0.207011 0.000053 -0.148758 1B 2dxz -0.450022 0.000250 -0.000006 -0.000058 -0.248260 0.000001 1B 2dyz 0.102346 -0.000034 0.000002 -0.000022 -0.015629 -0.000000 1B 2dx2y2 -0.000007 0.007246 -0.395169 0.044881 -0.000024 -0.201839 1B 2dxy -0.000157 -0.317416 -0.321934 0.128355 -0.000018 -0.163811 1B 1f0 0.124874 -0.000057 -0.000002 0.000006 0.084544 -0.000002 1B 1f+1 -0.000017 -0.035086 -0.022425 0.016682 0.000000 -0.113434 1B 1f-1 -0.000024 -0.055170 0.062251 0.055621 -0.000007 0.023335 1B 1f+2 0.093447 -0.000046 0.000004 0.000000 0.047686 0.000001 1B 1f-2 0.140623 -0.000061 0.000004 0.000011 0.114524 0.000001 1B 1f+3 0.000057 0.130639 0.071006 -0.100034 0.000009 0.053550 1B 1f-3 0.000073 0.154859 -0.042397 -0.097537 0.000005 -0.062038 2H 1s -0.126040 0.073277 -0.010474 -0.037173 -0.064303 0.010761 2H 2s 0.605719 -0.348320 0.094730 0.163371 0.281804 0.184568 2H 3s -0.027489 0.016266 -0.248097 -0.029859 -0.049926 -0.043017 2H 1pz -0.052162 0.008973 -0.019275 0.012102 -0.008943 -0.046862 2H 1px 0.030083 0.016347 -0.018173 -0.015469 0.022770 -0.011619 2H 1py -0.112689 0.077452 0.017442 -0.026128 -0.027333 -0.048406 3H 1s 0.126117 0.073146 -0.010471 -0.037160 0.064310 0.010760 3H 2s -0.606134 -0.347599 0.094715 0.163232 -0.281883 0.184570 3H 3s 0.027509 0.016241 -0.248095 -0.029867 0.049921 -0.043017 3H 1pz -0.052177 -0.008900 0.019275 -0.012116 -0.008939 0.046859 3H 1px -0.030055 0.016376 -0.018171 -0.015476 -0.022757 -0.011622 3H 1py 0.112777 0.077328 0.017446 -0.026117 0.027346 -0.048407 4H 1s -0.000076 -0.146382 -0.010527 0.074613 -0.000007 0.010154 4H 2s 0.000412 0.696058 0.095401 -0.323707 0.000079 0.186778 4H 3s -0.000013 -0.034657 -0.250354 0.059716 0.000004 -0.043330 4H 1pz -0.036791 0.000024 -0.000002 -0.000009 -0.030592 0.000002 4H 1px 0.000062 0.097919 0.013865 -0.013955 0.000008 0.065087 4H 1py -0.000056 -0.107040 0.029599 0.035300 -0.000005 -0.021704 5H 1s -0.055370 -0.032502 -0.147195 -0.688852 1.201100 0.852794 5H 2s -0.529039 -0.303676 0.359023 -1.010737 1.765575 1.299387 5H 3s 0.032063 0.016536 -0.169472 0.310052 -0.538353 -0.368291 5H 1pz 0.372525 0.249496 -0.175628 0.437359 -0.996435 -0.783394 5H 1px -0.142014 -0.022017 0.126832 -0.388795 0.294482 0.291014 5H 1py -0.359710 -0.186269 -0.062875 -0.354677 0.486519 0.537205 6H 1s 0.055338 -0.032564 -0.147193 -0.689230 -1.200882 0.852797 6H 2s 0.528706 -0.304242 0.359037 -1.011293 -1.765254 1.299392 6H 3s -0.032049 0.016556 -0.169472 0.310222 0.538255 -0.368293 6H 1pz 0.372243 -0.249878 0.175627 -0.437629 -0.996253 0.783353 6H 1px 0.142015 -0.022175 0.126849 -0.388928 -0.294448 0.291085 6H 1py 0.359518 -0.186664 -0.062861 -0.354844 -0.486437 0.537231 7H 1s 0.000038 0.064618 -0.146602 1.389236 -0.000218 0.841675 7H 2s 0.000322 0.612743 0.360779 2.041449 -0.000319 1.286389 7H 3s -0.000009 -0.035210 -0.166304 -0.624935 0.000097 -0.364619 7H 1pz -0.063210 0.000050 0.000009 0.000023 -0.233903 0.000043 7H 1px -0.000316 -0.600694 -0.152681 -1.322568 0.000197 -0.981069 7H 1py 0.000085 0.146659 -0.159270 -0.027433 0.000001 0.084191 96 97 14.86515 31.70856 0.00000 0.00000 -------- -------- 0N 1s 0.015807 -1.390096 0N 2s 0.003327 1.713301 0N 3s -0.232972 -1.671707 0N 4s 0.467890 1.927923 0N 5s 0.093838 -0.797531 0N 1pz -0.000000 -0.000000 0N 1px 0.039388 0.013838 0N 1py -0.111348 -0.039197 0N 2pz 0.000000 0.000000 0N 2px -0.177452 -0.088169 0N 2py 0.501366 0.250218 0N 3pz -0.000000 -0.000000 0N 3px -0.014126 -0.088372 0N 3py 0.038958 0.250278 0N 1dz2 0.026075 0.006575 0N 1dxz 0.000000 -0.000000 0N 1dyz -0.000000 -0.000000 0N 1dx2y2 0.035042 0.008880 0N 1dxy 0.028323 0.007145 0N 2dz2 -0.175228 -0.063439 0N 2dxz -0.000000 -0.000000 0N 2dyz 0.000000 -0.000000 0N 2dx2y2 -0.235954 -0.085148 0N 2dxy -0.190703 -0.068950 0N 1f0 -0.000003 0.000001 0N 1f+1 0.053410 -0.000934 0N 1f-1 -0.049839 -0.020678 0N 1f+2 0.000002 -0.000001 0N 1f-2 0.000001 -0.000000 0N 1f+3 -0.066725 -0.022235 0N 1f-3 0.051233 0.011298 1B 1s -1.401597 -0.023609 1B 2s 1.894293 0.050111 1B 3s -1.660068 0.027418 1B 4s -0.652330 -0.396374 1B 5s 0.837669 -0.062972 1B 1pz 0.000000 -0.000000 1B 1px 0.000492 -0.006034 1B 1py -0.001270 0.017063 1B 2pz 0.000000 0.000000 1B 2px -0.036631 -0.161913 1B 2py 0.104962 0.457536 1B 3pz 0.000000 0.000000 1B 3px 0.009718 -0.009327 1B 3py -0.025067 0.026212 1B 1dz2 -0.033571 0.034132 1B 1dxz 0.000000 0.000000 1B 1dyz 0.000000 -0.000000 1B 1dx2y2 -0.046590 0.045949 1B 1dxy -0.037772 0.037153 1B 2dz2 -0.045122 0.131604 1B 2dxz 0.000000 0.000000 1B 2dyz 0.000000 -0.000000 1B 2dx2y2 -0.062660 0.177332 1B 2dxy -0.050528 0.143455 1B 1f0 -0.000014 -0.000000 1B 1f+1 -0.298400 0.022969 1B 1f-1 -0.318874 -0.035846 1B 1f+2 0.000009 0.000000 1B 1f-2 0.000007 -0.000000 1B 1f+3 -0.274192 -0.044250 1B 1f-3 0.050872 0.030103 2H 1s 0.075464 -0.003620 2H 2s 0.792640 -0.022447 2H 3s -0.431123 0.000678 2H 1pz -0.319183 -0.004179 2H 1px -0.141218 0.002448 2H 1py -0.154873 -0.014201 3H 1s 0.075464 -0.003620 3H 2s 0.792641 -0.022447 3H 3s -0.431123 0.000678 3H 1pz 0.319178 0.004179 3H 1px -0.141227 0.002448 3H 1py -0.154876 -0.014201 4H 1s 0.075806 -0.003623 4H 2s 0.794290 -0.022499 4H 3s -0.430208 0.000596 4H 1pz 0.000005 -0.000000 4H 1px 0.381189 0.009292 4H 1py 0.029875 -0.011790 5H 1s 0.024176 -0.024946 5H 2s 0.036498 0.013019 5H 3s -0.070700 0.198633 5H 1pz -0.006335 -0.030306 5H 1px -0.002142 0.011307 5H 1py 0.017163 0.020498 6H 1s 0.024176 -0.024946 6H 2s 0.036497 0.013020 6H 3s -0.070700 0.198633 6H 1pz 0.006334 0.030305 6H 1px -0.002142 0.011309 6H 1py 0.017164 0.020499 7H 1s 0.024076 -0.025061 7H 2s 0.037043 0.012545 7H 3s -0.070857 0.198612 7H 1pz 0.000000 0.000002 7H 1px -0.012660 -0.037930 7H 1py 0.013524 0.002977 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.441771 1 B : -0.293803 2 H : -0.049435 3 H : -0.049434 4 H : -0.024095 5 H : 0.285578 6 H : 0.285578 7 H : 0.287383 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.452138 s : 3.452138 pz : 1.236704 p : 3.947229 px : 1.260218 py : 1.450308 dz2 : 0.004204 d : 0.040512 dxz : 0.001419 dyz : 0.018038 dx2y2 : 0.011173 dxy : 0.005677 f0 : 0.000073 f : 0.001891 f+1 : 0.000338 f-1 : 0.000553 f+2 : 0.000056 f-2 : 0.000268 f+3 : 0.000502 f-3 : 0.000100 1 B s : 3.054438 s : 3.054438 pz : 0.889082 p : 2.161965 px : 0.836154 py : 0.436729 dz2 : 0.020351 d : 0.068059 dxz : 0.011654 dyz : 0.005697 dx2y2 : 0.019800 dxy : 0.010558 f0 : 0.000761 f : 0.009340 f+1 : 0.001920 f-1 : 0.001221 f+2 : 0.000648 f-2 : 0.000790 f+3 : 0.002130 f-3 : 0.001870 2 H s : 1.039928 s : 1.039928 pz : 0.004477 p : 0.009507 px : 0.002611 py : 0.002419 3 H s : 1.039927 s : 1.039927 pz : 0.004476 p : 0.009507 px : 0.002611 py : 0.002419 4 H s : 1.014879 s : 1.014879 pz : 0.002513 p : 0.009216 px : 0.005236 py : 0.001467 5 H s : 0.683397 s : 0.683397 pz : 0.013197 p : 0.031025 px : 0.007692 py : 0.010136 6 H s : 0.683397 s : 0.683397 pz : 0.013196 p : 0.031025 px : 0.007693 py : 0.010136 7 H s : 0.681513 s : 0.681513 pz : 0.006331 p : 0.031104 px : 0.016542 py : 0.008231 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.086085 1 B : -0.743573 2 H : 0.028694 3 H : 0.028694 4 H : 0.030649 5 H : 0.189679 6 H : 0.189679 7 H : 0.190092 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.001580 s : 3.001580 pz : 1.187703 p : 3.780182 px : 1.211615 py : 1.380865 dz2 : 0.016691 d : 0.125273 dxz : 0.006439 dyz : 0.050439 dx2y2 : 0.034226 dxy : 0.017479 f0 : 0.000393 f : 0.006879 f+1 : 0.001067 f-1 : 0.001437 f+2 : 0.000391 f-2 : 0.001668 f+3 : 0.001403 f-3 : 0.000520 1 B s : 2.768072 s : 2.768072 pz : 0.985579 p : 2.547662 px : 0.939728 py : 0.622355 dz2 : 0.073104 d : 0.357700 dxz : 0.031038 dyz : 0.078138 dx2y2 : 0.110086 dxy : 0.065334 f0 : 0.005985 f : 0.070140 f+1 : 0.008759 f-1 : 0.010641 f+2 : 0.004784 f-2 : 0.007940 f+3 : 0.017597 f-3 : 0.014433 2 H s : 0.943413 s : 0.943413 pz : 0.013336 p : 0.027893 px : 0.007829 py : 0.006729 3 H s : 0.943412 s : 0.943412 pz : 0.013336 p : 0.027893 px : 0.007829 py : 0.006729 4 H s : 0.941337 s : 0.941337 pz : 0.007240 p : 0.028014 px : 0.016293 py : 0.004481 5 H s : 0.709644 s : 0.709644 pz : 0.044957 p : 0.100677 px : 0.023439 py : 0.032281 6 H s : 0.709644 s : 0.709644 pz : 0.044954 p : 0.100677 px : 0.023441 py : 0.032282 7 H s : 0.709176 s : 0.709176 pz : 0.017834 p : 0.100732 px : 0.058441 py : 0.024456 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 N 7.4418 7.0000 -0.4418 3.3190 3.3190 -0.0000 1 B 5.2938 5.0000 -0.2938 3.6127 3.6127 -0.0000 2 H 1.0494 1.0000 -0.0494 0.9674 0.9674 -0.0000 3 H 1.0494 1.0000 -0.0494 0.9674 0.9674 -0.0000 4 H 1.0241 1.0000 -0.0241 0.9632 0.9632 -0.0000 5 H 0.7144 1.0000 0.2856 0.9080 0.9080 -0.0000 6 H 0.7144 1.0000 0.2856 0.9080 0.9080 -0.0000 7 H 0.7126 1.0000 0.2874 0.9081 0.9081 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-B ) : 0.6253 B( 0-N , 5-H ) : 0.9069 B( 0-N , 6-H ) : 0.9069 B( 0-N , 7-H ) : 0.9052 B( 1-B , 2-H ) : 0.9958 B( 1-B , 3-H ) : 0.9958 B( 1-B , 4-H ) : 0.9974 Now starting NBO.... *********************************** NBO 7.0 *********************************** 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 *************************** Peter Kluefers (I102029) ************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.9 (21-May-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /E2PERT / : Print perturbative analysis of NBO Fock matrix /PLOT / : Write information for the orbital plotter /ARCHIVE/ : Write the archive file to lfn47 /MOLDEN / : Write NBOs to MOLDEN-formatted file Job title: ORCA Job: ammineborane-tpssh Warning: natural populations do not reflect C3v point group symmetry NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -16.84812 2 N 1 s Val( 2s) 1.40863 -1.27984 3 N 1 s Ryd( 3s) 0.00006 1.82631 4 N 1 s Ryd( 4s) 0.00001 2.24676 5 N 1 s Ryd( 5s) 0.00000 27.86737 6 N 1 px Val( 2p) 1.41706 -0.89834 7 N 1 px Ryd( 3p) 0.00069 0.30178 8 N 1 px Ryd( 4p) 0.00003 2.37188 9 N 1 py Val( 2p) 1.56745 -0.91276 10 N 1 py Ryd( 3p) 0.00228 0.33297 11 N 1 py Ryd( 4p) 0.00002 1.91832 12 N 1 pz Val( 2p) 1.39568 -0.89633 13 N 1 pz Ryd( 3p) 0.00042 0.29285 14 N 1 pz Ryd( 4p) 0.00003 2.44146 15 N 1 dxy Ryd( 3d) 0.00111 0.94198 16 N 1 dxy Ryd( 4d) 0.00001 4.16096 17 N 1 dxz Ryd( 3d) 0.00068 0.97862 18 N 1 dxz Ryd( 4d) 0.00000 4.07252 19 N 1 dyz Ryd( 3d) 0.00422 1.18014 20 N 1 dyz Ryd( 4d) 0.00000 4.23199 21 N 1 dx2y2 Ryd( 3d) 0.00303 1.20211 22 N 1 dx2y2 Ryd( 4d) 0.00001 4.25811 23 N 1 dz2 Ryd( 3d) 0.00176 1.14079 24 N 1 dz2 Ryd( 4d) 0.00001 4.15716 25 N 1 f(0) Ryd( 4f) 0.00001 3.83951 26 N 1 f(c1) Ryd( 4f) 0.00021 4.10143 27 N 1 f(s1) Ryd( 4f) 0.00031 4.26338 28 N 1 f(c2) Ryd( 4f) 0.00001 3.91703 29 N 1 f(s2) Ryd( 4f) 0.00008 4.10922 30 N 1 f(c3) Ryd( 4f) 0.00025 4.11319 31 N 1 f(s3) Ryd( 4f) 0.00001 3.83757 32 B 2 s Cor( 1s) 1.99999 -8.37609 33 B 2 s Val( 2s) 0.87151 -0.39768 34 B 2 s Ryd( 3s) 0.00062 0.53703 35 B 2 s Ryd( 5s) 0.00000 7.56432 36 B 2 s Ryd( 4s) 0.00000 6.05905 37 B 2 px Val( 2p) 0.88460 -0.32676 38 B 2 px Ryd( 4p) 0.00060 0.42214 39 B 2 px Ryd( 3p) 0.00005 0.33724 40 B 2 py Val( 2p) 0.49516 -0.31086 41 B 2 py Ryd( 4p) 0.00175 0.41791 42 B 2 py Ryd( 3p) 0.00009 0.37458 43 B 2 pz Val( 2p) 0.93923 -0.32931 44 B 2 pz Ryd( 4p) 0.00049 0.42174 45 B 2 pz Ryd( 3p) 0.00006 0.34220 46 B 2 dxy Ryd( 4d) 0.00019 1.83576 47 B 2 dxy Ryd( 3d) 0.00045 0.71481 48 B 2 dxz Ryd( 4d) 0.00044 1.83037 49 B 2 dxz Ryd( 3d) 0.00040 0.69557 50 B 2 dyz Ryd( 4d) 0.00040 1.96586 51 B 2 dyz Ryd( 3d) 0.00028 0.55215 52 B 2 dx2y2 Ryd( 4d) 0.00049 2.13739 53 B 2 dx2y2 Ryd( 3d) 0.00009 0.87480 54 B 2 dz2 Ryd( 4d) 0.00056 2.05214 55 B 2 dz2 Ryd( 3d) 0.00018 0.84652 56 B 2 f(0) Ryd( 4f) 0.00002 2.06463 57 B 2 f(c1) Ryd( 4f) 0.00013 2.18841 58 B 2 f(s1) Ryd( 4f) 0.00015 2.16941 59 B 2 f(c2) Ryd( 4f) 0.00003 2.02660 60 B 2 f(s2) Ryd( 4f) 0.00001 2.04137 61 B 2 f(c3) Ryd( 4f) 0.00013 2.20262 62 B 2 f(s3) Ryd( 4f) 0.00005 2.10529 63 H 3 s Val( 1s) 1.05981 -0.39037 64 H 3 s Ryd( 2s) 0.00039 0.31261 65 H 3 s Ryd( 3s) 0.00000 2.34596 66 H 3 px Ryd( 2p) 0.00016 1.74130 67 H 3 py Ryd( 2p) 0.00042 1.83272 68 H 3 pz Ryd( 2p) 0.00090 1.99933 69 H 4 s Val( 1s) 1.05981 -0.39037 70 H 4 s Ryd( 2s) 0.00039 0.31261 71 H 4 s Ryd( 3s) 0.00000 2.34597 72 H 4 px Ryd( 2p) 0.00016 1.74130 73 H 4 py Ryd( 2p) 0.00042 1.83272 74 H 4 pz Ryd( 2p) 0.00090 1.99932 75 H 5 s Val( 1s) 1.05864 -0.38987 76 H 5 s Ryd( 2s) 0.00036 0.32445 77 H 5 s Ryd( 3s) 0.00000 2.34717 78 H 5 px Ryd( 2p) 0.00137 2.15728 79 H 5 py Ryd( 2p) 0.00008 1.73358 80 H 5 pz Ryd( 2p) 0.00002 1.67561 81 H 6 s Val( 1s) 0.60357 -0.38092 82 H 6 s Ryd( 2s) 0.00067 0.30949 83 H 6 s Ryd( 3s) 0.00013 1.78041 84 H 6 px Ryd( 2p) 0.00006 1.77892 85 H 6 py Ryd( 2p) 0.00013 1.85927 86 H 6 pz Ryd( 2p) 0.00007 2.12709 87 H 7 s Val( 1s) 0.60357 -0.38092 88 H 7 s Ryd( 2s) 0.00067 0.30949 89 H 7 s Ryd( 3s) 0.00013 1.78041 90 H 7 px Ryd( 2p) 0.00006 1.77894 91 H 7 py Ryd( 2p) 0.00013 1.85929 92 H 7 pz Ryd( 2p) 0.00007 2.12705 93 H 8 s Val( 1s) 0.60363 -0.38134 94 H 8 s Ryd( 2s) 0.00071 0.31033 95 H 8 s Ryd( 3s) 0.00012 1.78205 96 H 8 px Ryd( 2p) 0.00010 2.35001 97 H 8 py Ryd( 2p) 0.00013 1.68554 98 H 8 pz Ryd( 2p) 0.00003 1.72830 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.80405 2.00000 5.78881 0.01524 7.80405 B 2 -0.19814 1.99999 3.19049 0.00765 5.19814 H 3 -0.06168 0.00000 1.05981 0.00187 1.06168 H 4 -0.06168 0.00000 1.05981 0.00187 1.06168 H 5 -0.06046 0.00000 1.05864 0.00183 1.06046 H 6 0.39537 0.00000 0.60357 0.00106 0.60463 H 7 0.39537 0.00000 0.60357 0.00106 0.60463 H 8 0.39527 0.00000 0.60363 0.00110 0.60473 ==================================================================== * Total * -0.00000 3.99999 13.96835 0.03166 18.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.96835 ( 99.7739% of 14) Natural Minimal Basis 17.96834 ( 99.8241% of 18) Natural Rydberg Basis 0.03166 ( 0.1759% of 18) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.41)2p( 4.38)3d( 0.01) B 2 [core]2s( 0.87)2p( 2.32) H 3 1s( 1.06) H 4 1s( 1.06) H 5 1s( 1.06) H 6 1s( 0.60) H 7 1s( 0.60) H 8 1s( 0.60) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 17.95072 0.04928 2 7 0 0 0 0 2 2 1.61 17.53771 0.46229 2 6 0 1 0 1 3 2 1.90 17.95072 0.04928 2 7 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.95073 ( 99.648% of 14) ================== ============================= Total Lewis 17.95072 ( 99.726% of 18) ----------------------------------------------------- Valence non-Lewis 0.03955 ( 0.220% of 18) Rydberg non-Lewis 0.00973 ( 0.054% of 18) ================== ============================= Total non-Lewis 0.04928 ( 0.274% of 18) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) B 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99382) BD ( 1) N 1- B 2 ( 80.11%) 0.8950* N 1 s( 35.01%)p 1.86( 64.96%)d 0.00( 0.02%) f 0.00( 0.00%) 0.0000 0.5917 -0.0011 -0.0018 0.0000 -0.2683 -0.0115 0.0004 0.7593 0.0323 -0.0011 0.0000 0.0000 0.0000 -0.0072 0.0014 -0.0000 0.0000 0.0000 -0.0000 -0.0091 0.0017 -0.0067 0.0013 0.0000 -0.0026 -0.0045 -0.0000 -0.0000 -0.0042 0.0014 ( 19.89%) 0.4460* B 2 s( 15.22%)p 5.56( 84.71%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.3888 -0.0321 0.0012 -0.0003 0.3067 -0.0102 0.0048 -0.8671 0.0304 -0.0147 0.0000 0.0000 -0.0000 0.0125 0.0006 0.0000 0.0000 0.0000 0.0000 0.0154 0.0008 0.0112 0.0002 0.0000 0.0080 -0.0018 -0.0000 -0.0000 -0.0045 0.0048 4. (1.99580) BD ( 1) N 1- H 6 ( 70.08%) 0.8372* N 1 s( 21.64%)p 3.61( 78.11%)d 0.01( 0.23%) f 0.00( 0.02%) 0.0000 0.4652 0.0009 0.0008 -0.0000 -0.2703 0.0078 0.0001 -0.4578 0.0008 -0.0004 0.7058 -0.0121 0.0006 0.0155 -0.0007 -0.0155 -0.0003 -0.0372 -0.0002 -0.0083 -0.0009 0.0197 -0.0004 0.0016 -0.0064 -0.0099 -0.0017 0.0053 -0.0043 0.0015 ( 29.92%) 0.5470* H 6 s( 99.99%)p 0.00( 0.01%) 1.0000 -0.0014 -0.0008 0.0040 -0.0003 -0.0066 5. (1.99580) BD ( 1) N 1- H 7 ( 70.08%) 0.8372* N 1 s( 21.64%)p 3.61( 78.11%)d 0.01( 0.23%) f 0.00( 0.02%) 0.0000 0.4652 0.0009 0.0008 -0.0000 -0.2704 0.0078 0.0001 -0.4579 0.0008 -0.0004 -0.7058 0.0121 -0.0006 0.0155 -0.0007 0.0155 0.0003 0.0372 0.0002 -0.0083 -0.0009 0.0196 -0.0004 -0.0016 -0.0064 -0.0099 0.0017 -0.0053 -0.0043 0.0015 ( 29.92%) 0.5470* H 7 s( 99.99%)p 0.00( 0.01%) 1.0000 -0.0014 -0.0008 0.0040 -0.0003 0.0066 6. (1.99582) BD ( 1) N 1- H 8 ( 70.08%) 0.8371* N 1 s( 21.63%)p 3.61( 78.12%)d 0.01( 0.23%) f 0.00( 0.02%) 0.0000 0.4651 0.0003 0.0010 -0.0000 0.8823 -0.0131 0.0002 -0.0504 -0.0072 -0.0004 -0.0000 0.0000 -0.0000 -0.0101 -0.0006 -0.0000 -0.0000 0.0000 -0.0000 0.0423 -0.0006 -0.0205 -0.0010 0.0000 -0.0077 -0.0029 -0.0000 -0.0000 -0.0112 0.0008 ( 29.92%) 0.5470* H 8 s( 99.99%)p 0.00( 0.01%) 1.0000 -0.0014 -0.0008 -0.0067 -0.0040 0.0000 7. (1.98982) BD ( 1) B 2- H 3 ( 46.73%) 0.6836* B 2 s( 28.26%)p 2.54( 71.64%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5316 0.0033 -0.0001 0.0002 0.3102 0.0069 0.0009 0.3472 -0.0119 0.0010 0.7067 0.0071 -0.0033 -0.0055 -0.0037 -0.0151 0.0096 -0.0129 -0.0087 -0.0004 0.0051 -0.0140 0.0063 0.0009 0.0060 0.0064 0.0021 -0.0004 0.0064 -0.0027 ( 53.27%) 0.7299* H 3 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0003 0.0000 -0.0110 -0.0187 -0.0289 8. (1.98982) BD ( 1) B 2- H 4 ( 46.73%) 0.6836* B 2 s( 28.26%)p 2.54( 71.64%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5316 0.0033 -0.0001 0.0002 0.3102 0.0069 0.0009 0.3472 -0.0119 0.0010 -0.7067 -0.0071 0.0033 -0.0055 -0.0037 0.0151 -0.0096 0.0129 0.0087 -0.0004 0.0051 -0.0140 0.0063 -0.0009 0.0060 0.0064 -0.0021 0.0004 0.0064 -0.0027 ( 53.27%) 0.7299* H 4 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0003 0.0000 -0.0110 -0.0187 0.0289 9. (1.98986) BD ( 1) B 2- H 5 ( 46.79%) 0.6840* B 2 s( 28.31%)p 2.53( 71.60%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 0.5320 0.0055 -0.0004 -0.0002 -0.8438 -0.0027 0.0017 -0.0608 -0.0144 0.0007 -0.0000 -0.0000 0.0000 -0.0061 0.0146 -0.0000 0.0000 -0.0000 0.0000 -0.0199 -0.0011 0.0129 -0.0053 0.0000 0.0053 0.0088 -0.0000 -0.0000 0.0069 0.0005 ( 53.21%) 0.7294* H 5 s( 99.87%)p 0.00( 0.13%) 0.9994 -0.0003 0.0000 0.0359 -0.0020 0.0000 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00379) BD*( 1) N 1- B 2 ( 19.89%) 0.4460* N 1 s( 35.01%)p 1.86( 64.96%)d 0.00( 0.02%) f 0.00( 0.00%) -0.0000 -0.5917 0.0011 0.0018 -0.0000 0.2683 0.0115 -0.0004 -0.7593 -0.0323 0.0011 -0.0000 -0.0000 -0.0000 0.0072 -0.0014 0.0000 -0.0000 -0.0000 0.0000 0.0091 -0.0017 0.0067 -0.0013 -0.0000 0.0026 0.0045 0.0000 0.0000 0.0042 -0.0014 ( 80.11%) -0.8950* B 2 s( 15.22%)p 5.56( 84.71%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0000 -0.3888 0.0321 -0.0012 0.0003 -0.3067 0.0102 -0.0048 0.8671 -0.0304 0.0147 -0.0000 -0.0000 0.0000 -0.0125 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0154 -0.0008 -0.0112 -0.0002 -0.0000 -0.0080 0.0018 0.0000 0.0000 0.0045 -0.0048 11. (0.00929) BD*( 1) N 1- H 6 ( 29.92%) 0.5470* N 1 s( 21.64%)p 3.61( 78.11%)d 0.01( 0.23%) f 0.00( 0.02%) -0.0000 -0.4652 -0.0009 -0.0008 0.0000 0.2703 -0.0078 -0.0001 0.4578 -0.0008 0.0004 -0.7058 0.0121 -0.0006 -0.0155 0.0007 0.0155 0.0003 0.0372 0.0002 0.0083 0.0009 -0.0197 0.0004 -0.0016 0.0064 0.0099 0.0017 -0.0053 0.0043 -0.0015 ( 70.08%) -0.8372* H 6 s( 99.99%)p 0.00( 0.01%) -1.0000 0.0014 0.0008 -0.0040 0.0003 0.0066 12. (0.00929) BD*( 1) N 1- H 7 ( 29.92%) 0.5470* N 1 s( 21.64%)p 3.61( 78.11%)d 0.01( 0.23%) f 0.00( 0.02%) -0.0000 -0.4652 -0.0009 -0.0008 0.0000 0.2704 -0.0078 -0.0001 0.4579 -0.0008 0.0004 0.7058 -0.0121 0.0006 -0.0155 0.0007 -0.0155 -0.0003 -0.0372 -0.0002 0.0083 0.0009 -0.0196 0.0004 0.0016 0.0064 0.0099 -0.0017 0.0053 0.0043 -0.0015 ( 70.08%) -0.8372* H 7 s( 99.99%)p 0.00( 0.01%) -1.0000 0.0014 0.0008 -0.0040 0.0003 -0.0066 13. (0.00930) BD*( 1) N 1- H 8 ( 29.92%) 0.5470* N 1 s( 21.63%)p 3.61( 78.12%)d 0.01( 0.23%) f 0.00( 0.02%) -0.0000 -0.4651 -0.0003 -0.0010 0.0000 -0.8823 0.0131 -0.0002 0.0504 0.0072 0.0004 0.0000 -0.0000 0.0000 0.0101 0.0006 0.0000 0.0000 -0.0000 0.0000 -0.0423 0.0006 0.0205 0.0010 -0.0000 0.0077 0.0029 0.0000 0.0000 0.0112 -0.0008 ( 70.08%) -0.8371* H 8 s( 99.99%)p 0.00( 0.01%) -1.0000 0.0014 0.0008 0.0067 0.0040 -0.0000 14. (0.00264) BD*( 1) B 2- H 3 ( 53.27%) 0.7299* B 2 s( 28.26%)p 2.54( 71.64%)d 0.00( 0.09%) f 0.00( 0.01%) -0.0000 -0.5316 -0.0033 0.0001 -0.0002 -0.3102 -0.0069 -0.0009 -0.3472 0.0119 -0.0010 -0.7067 -0.0071 0.0033 0.0055 0.0037 0.0151 -0.0096 0.0129 0.0087 0.0004 -0.0051 0.0140 -0.0063 -0.0009 -0.0060 -0.0064 -0.0021 0.0004 -0.0064 0.0027 ( 46.73%) -0.6836* H 3 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0003 -0.0000 0.0110 0.0187 0.0289 15. (0.00264) BD*( 1) B 2- H 4 ( 53.27%) 0.7299* B 2 s( 28.26%)p 2.54( 71.64%)d 0.00( 0.09%) f 0.00( 0.01%) -0.0000 -0.5316 -0.0033 0.0001 -0.0002 -0.3102 -0.0069 -0.0009 -0.3472 0.0119 -0.0010 0.7067 0.0071 -0.0033 0.0055 0.0037 -0.0151 0.0096 -0.0129 -0.0087 0.0004 -0.0051 0.0140 -0.0063 0.0009 -0.0060 -0.0064 0.0021 -0.0004 -0.0064 0.0027 ( 46.73%) -0.6836* H 4 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0003 -0.0000 0.0110 0.0187 -0.0289 16. (0.00261) BD*( 1) B 2- H 5 ( 53.21%) 0.7294* B 2 s( 28.31%)p 2.53( 71.60%)d 0.00( 0.08%) f 0.00( 0.02%) -0.0000 -0.5320 -0.0055 0.0004 0.0002 0.8438 0.0027 -0.0017 0.0608 0.0144 -0.0007 0.0000 0.0000 -0.0000 0.0061 -0.0146 0.0000 -0.0000 0.0000 -0.0000 0.0199 0.0011 -0.0129 0.0053 -0.0000 -0.0053 -0.0088 0.0000 0.0000 -0.0069 -0.0005 ( 46.79%) -0.6840* H 5 s( 99.87%)p 0.00( 0.13%) -0.9994 0.0003 -0.0000 -0.0359 0.0020 -0.0000 17. (0.00060) RY ( 1) N 1 s( 9.75%)p 8.53( 83.20%)d 0.69( 6.77%) f 0.03( 0.27%) -0.0000 0.0155 0.3102 -0.0324 0.0016 -0.0206 0.2793 0.1033 0.0198 -0.8508 -0.1366 0.0000 0.0000 -0.0000 -0.2024 -0.0416 0.0000 -0.0000 0.0000 0.0000 0.1160 -0.0299 -0.0949 -0.0410 0.0000 -0.0445 -0.0097 -0.0000 -0.0000 0.0006 -0.0247 18. (0.00056) RY ( 2) N 1 s( 0.39%)p27.60( 10.65%)d99.99( 88.80%) f 0.41( 0.16%) -0.0000 0.0039 0.0606 -0.0111 -0.0071 0.0435 0.1306 -0.1871 0.0225 -0.2025 -0.1054 -0.0000 -0.0000 0.0000 0.6242 0.0099 -0.0000 0.0000 -0.0000 -0.0000 -0.6747 -0.0607 0.1962 0.0302 0.0000 -0.0264 -0.0008 0.0000 -0.0000 0.0111 0.0273 19. (0.00054) RY ( 3) N 1 s( 0.00%)p 1.00( 7.70%)d11.96( 92.16%) f 0.02( 0.14%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0513 0.1640 -0.2180 0.0000 0.0000 -0.0894 0.0294 0.9526 0.0730 -0.0000 0.0000 0.0000 -0.0000 -0.0207 -0.0000 0.0000 -0.0305 -0.0048 -0.0000 0.0000 20. (0.00000) RY ( 4) N 1 s( 17.90%)p 1.00( 17.97%)d 3.27( 58.48%) f 0.32( 5.65%) 21. (0.00000) RY ( 5) N 1 s( 64.82%)p 0.43( 27.91%)d 0.02( 1.55%) f 0.09( 5.72%) 22. (0.00000) RY ( 6) N 1 s( 68.14%)p 0.14( 9.22%)d 0.04( 2.58%) f 0.29( 20.06%) 23. (0.00000) RY ( 7) N 1 s( 44.81%)p 0.53( 23.58%)d 0.20( 8.98%) f 0.50( 22.63%) 24. (0.00000) RY ( 8) N 1 s( 5.26%)p15.83( 83.25%)d 1.56( 8.19%) f 0.63( 3.31%) 25. (0.00000) RY ( 9) N 1 s( 13.06%)p 4.03( 52.59%)d 0.51( 6.66%) f 2.12( 27.69%) 26. (0.00000) RY (10) N 1 s( 48.32%)p 0.68( 33.09%)d 0.33( 16.09%) f 0.05( 2.51%) 27. (0.00000) RY (11) N 1 s( 12.65%)p 4.25( 53.71%)d 1.92( 24.33%) f 0.74( 9.32%) 28. (0.00000) RY (12) N 1 s( 1.49%)p 7.49( 11.18%)d 9.82( 14.66%) f48.66( 72.66%) 29. (0.00000) RY (13) N 1 s( 5.60%)p10.41( 58.31%)d 5.23( 29.29%) f 1.21( 6.80%) 30. (0.00000) RY (14) N 1 s( 0.71%)p17.11( 12.13%)d97.01( 68.77%) f25.94( 18.39%) 31. (0.00000) RY (15) N 1 s( 0.79%)p59.27( 46.90%)d39.45( 31.22%) f26.65( 21.09%) 32. (0.00000) RY (16) N 1 s( 0.05%)p92.73( 4.86%)d99.99( 39.85%) f99.99( 55.24%) 33. (0.00000) RY (17) N 1 s( 0.29%)p21.45( 6.22%)d99.99( 77.20%) f56.15( 16.29%) 34. (0.00000) RY (18) N 1 s( 2.21%)p 8.56( 18.92%)d28.18( 62.31%) f 7.49( 16.56%) 35. (0.00000) RY (19) N 1 s( 0.81%)p18.70( 15.09%)d66.60( 53.76%) f37.59( 30.34%) 36. (0.00000) RY (20) N 1 s( 0.07%)p54.50( 3.96%)d99.99( 65.11%) f99.99( 30.86%) 37. (0.00000) RY (21) N 1 s( 0.68%)p 6.63( 4.50%)d86.86( 58.95%) f52.86( 35.87%) 38. (0.00000) RY (22) N 1 s( 0.93%)p 3.04( 2.82%)d60.64( 56.33%) f42.98( 39.92%) 39. (0.00000) RY (23) N 1 s( 1.12%)p 8.49( 9.53%)d38.05( 42.69%) f41.60( 46.67%) 40. (0.00000) RY (24) N 1 s( 0.01%)p22.13( 0.23%)d99.99( 20.66%) f99.99( 79.10%) 41. (0.00000) RY (25) N 1 s( 0.06%)p30.52( 1.79%)d99.99( 8.67%) f99.99( 89.49%) 42. (0.00000) RY (26) N 1 s( 0.17%)p 8.16( 1.37%)d99.99( 55.26%) f99.99( 43.20%) 43. (0.00155) RY ( 1) B 2 s( 17.29%)p 4.75( 82.07%)d 0.02( 0.35%) f 0.02( 0.30%) -0.0000 -0.0057 0.4148 0.0289 -0.0060 0.0164 0.3016 -0.0082 -0.0462 -0.8517 0.0426 0.0000 0.0000 0.0000 0.0085 0.0271 0.0000 0.0000 -0.0000 -0.0000 0.0132 0.0364 0.0103 0.0324 -0.0000 -0.0266 0.0226 -0.0000 -0.0000 0.0338 -0.0244 44. (0.00098) RY ( 2) B 2 s( 0.00%)p 1.00( 45.51%)d 1.10( 50.18%) f 0.09( 4.32%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0211 0.6422 0.2054 0.0000 0.0001 0.0596 0.4950 -0.3223 -0.3864 -0.0000 -0.0000 -0.0000 -0.0000 -0.1259 0.0000 0.0000 -0.1283 -0.1041 -0.0000 -0.0000 45. (0.00096) RY ( 3) B 2 s( 0.00%)p 1.00( 46.80%)d 1.05( 49.01%) f 0.09( 4.18%) -0.0000 -0.0000 0.0059 0.0000 0.0015 0.0195 -0.6144 -0.1868 0.0064 -0.2217 -0.0781 0.0000 -0.0001 -0.0000 0.2351 0.5012 -0.0000 -0.0001 0.0000 0.0000 -0.2258 -0.2041 0.0434 -0.2985 0.0000 0.0431 0.0191 0.0000 0.0000 -0.1059 -0.1684 46. (0.00000) RY ( 4) B 2 s( 33.62%)p 0.26( 8.83%)d 0.22( 7.30%) f 1.49( 50.25%) 47. (0.00000) RY ( 5) B 2 s( 5.23%)p 1.53( 8.02%)d14.63( 76.50%) f 1.96( 10.25%) 48. (0.00000) RY ( 6) B 2 s( 62.80%)p 0.12( 7.67%)d 0.02( 1.30%) f 0.45( 28.23%) 49. (0.00000) RY ( 7) B 2 s( 17.70%)p 0.23( 4.13%)d 1.35( 23.93%) f 3.06( 54.23%) 50. (0.00000) RY ( 8) B 2 s( 24.50%)p 0.56( 13.81%)d 1.91( 46.91%) f 0.60( 14.77%) 51. (0.00000) RY ( 9) B 2 s( 18.47%)p 0.54( 10.03%)d 2.44( 44.98%) f 1.44( 26.52%) 52. (0.00000) RY (10) B 2 s( 13.56%)p 5.23( 70.98%)d 1.09( 14.76%) f 0.05( 0.69%) 53. (0.00000) RY (11) B 2 s( 46.27%)p 0.79( 36.62%)d 0.29( 13.29%) f 0.08( 3.83%) 54. (0.00000) RY (12) B 2 s( 25.10%)p 2.32( 58.25%)d 0.40( 10.14%) f 0.26( 6.52%) 55. (0.00000) RY (13) B 2 s( 9.04%)p 3.54( 32.01%)d 5.32( 48.11%) f 1.20( 10.84%) 56. (0.00000) RY (14) B 2 s( 10.34%)p 2.73( 28.20%)d 4.94( 51.10%) f 1.00( 10.35%) 57. (0.00000) RY (15) B 2 s( 4.63%)p 4.41( 20.41%)d11.54( 53.41%) f 4.65( 21.55%) 58. (0.00000) RY (16) B 2 s( 2.61%)p14.29( 37.32%)d13.19( 34.45%) f 9.81( 25.62%) 59. (0.00000) RY (17) B 2 s( 0.04%)p49.78( 2.14%)d82.62( 3.55%) f99.99( 94.26%) 60. (0.00000) RY (18) B 2 s( 1.32%)p 4.84( 6.37%)d19.50( 25.69%) f50.58( 66.62%) 61. (0.00000) RY (19) B 2 s( 1.58%)p 7.62( 12.05%)d46.68( 73.82%) f 7.93( 12.55%) 62. (0.00000) RY (20) B 2 s( 0.39%)p94.46( 36.92%)d86.26( 33.72%) f74.11( 28.97%) 63. (0.00000) RY (21) B 2 s( 0.24%)p36.72( 8.67%)d99.99( 61.56%) f99.99( 29.54%) 64. (0.00000) RY (22) B 2 s( 1.90%)p 1.63( 3.10%)d34.87( 66.32%) f15.08( 28.68%) 65. (0.00000) RY (23) B 2 s( 1.28%)p 6.69( 8.59%)d53.85( 69.16%) f16.32( 20.96%) 66. (0.00000) RY (24) B 2 s( 0.34%)p 4.00( 1.36%)d99.99( 35.27%) f99.99( 63.04%) 67. (0.00000) RY (25) B 2 s( 1.48%)p 6.20( 9.20%)d46.42( 68.82%) f13.83( 20.50%) 68. (0.00000) RY (26) B 2 s( 0.21%)p 6.60( 1.37%)d99.99( 36.05%) f99.99( 62.38%) 69. (0.00039) RY ( 1) H 3 s( 99.58%)p 0.00( 0.42%) 0.0025 0.9979 0.0001 0.0015 0.0238 0.0602 70. (0.00008) RY ( 2) H 3 s( 1.72%)p57.08( 98.28%) 71. (0.00002) RY ( 3) H 3 s( 2.43%)p40.08( 97.57%) 72. (0.00000) RY ( 4) H 3 s( 84.70%)p 0.18( 15.30%) 73. (0.00000) RY ( 5) H 3 s( 11.69%)p 7.55( 88.31%) 74. (0.00039) RY ( 1) H 4 s( 99.58%)p 0.00( 0.42%) 0.0025 0.9979 0.0001 0.0015 0.0238 -0.0602 75. (0.00008) RY ( 2) H 4 s( 1.72%)p57.08( 98.28%) 76. (0.00002) RY ( 3) H 4 s( 2.44%)p40.07( 97.56%) 77. (0.00000) RY ( 4) H 4 s( 84.70%)p 0.18( 15.30%) 78. (0.00000) RY ( 5) H 4 s( 11.69%)p 7.55( 88.31%) 79. (0.00036) RY ( 1) H 5 s( 99.40%)p 0.01( 0.60%) 0.0029 0.9970 -0.0009 -0.0707 0.0323 -0.0000 80. (0.00008) RY ( 2) H 5 s( 1.84%)p53.37( 98.16%) 81. (0.00002) RY ( 3) H 5 s( 0.00%)p 1.00(100.00%) 82. (0.00000) RY ( 4) H 5 s( 86.20%)p 0.16( 13.80%) 83. (0.00000) RY ( 5) H 5 s( 12.70%)p 6.87( 87.30%) 84. (0.00075) RY ( 1) H 6 s( 88.44%)p 0.13( 11.56%) 0.0004 0.9404 -0.0011 0.1398 -0.3076 -0.0383 85. (0.00013) RY ( 2) H 6 s( 99.68%)p 0.00( 0.32%) 0.0008 0.0199 0.9982 -0.0058 0.0553 -0.0075 86. (0.00007) RY ( 3) H 6 s( 6.50%)p14.39( 93.50%) 87. (0.00003) RY ( 4) H 6 s( 2.63%)p36.95( 97.37%) 88. (0.00003) RY ( 5) H 6 s( 2.75%)p35.38( 97.25%) 89. (0.00075) RY ( 1) H 7 s( 88.44%)p 0.13( 11.56%) 0.0004 0.9404 -0.0011 0.1398 -0.3076 0.0383 90. (0.00013) RY ( 2) H 7 s( 99.68%)p 0.00( 0.32%) 0.0008 0.0199 0.9982 -0.0058 0.0553 0.0075 91. (0.00007) RY ( 3) H 7 s( 6.50%)p14.39( 93.50%) 92. (0.00003) RY ( 4) H 7 s( 2.63%)p36.96( 97.37%) 93. (0.00003) RY ( 5) H 7 s( 2.75%)p35.37( 97.25%) 94. (0.00080) RY ( 1) H 8 s( 88.50%)p 0.13( 11.50%) 0.0005 0.9408 -0.0037 0.0767 -0.3303 0.0000 95. (0.00013) RY ( 2) H 8 s( 98.35%)p 0.02( 1.65%) 0.0008 0.0481 0.9905 -0.0653 0.1108 0.0000 96. (0.00007) RY ( 3) H 8 s( 7.56%)p12.23( 92.44%) 97. (0.00003) RY ( 4) H 8 s( 0.00%)p 1.00(100.00%) 98. (0.00003) RY ( 5) H 8 s( 5.60%)p16.86( 94.40%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. BD ( 1) N 1- H 6 36.1 237.1 36.8 239.3 1.5 -- -- -- 5. BD ( 1) N 1- H 7 143.9 237.1 143.1 239.3 1.5 -- -- -- 6. BD ( 1) N 1- H 8 90.0 358.4 90.0 356.7 1.7 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 1. CR ( 1) N 1 10. BD*( 1) N 1- B 2 1.15 16.62 0.123 1. CR ( 1) N 1 11. BD*( 1) N 1- H 6 0.95 16.68 0.112 1. CR ( 1) N 1 12. BD*( 1) N 1- H 7 0.95 16.68 0.112 1. CR ( 1) N 1 13. BD*( 1) N 1- H 8 0.94 16.68 0.112 1. CR ( 1) N 1 20. RY ( 4) N 1 0.93 19.02 0.119 1. CR ( 1) N 1 21. RY ( 5) N 1 1.15 21.93 0.142 1. CR ( 1) N 1 22. RY ( 6) N 1 3.70 18.58 0.234 1. CR ( 1) N 1 23. RY ( 7) N 1 7.05 22.99 0.359 1. CR ( 1) N 1 24. RY ( 8) N 1 2.11 19.98 0.183 1. CR ( 1) N 1 25. RY ( 9) N 1 8.08 22.65 0.382 1. CR ( 1) N 1 26. RY (10) N 1 18.30 31.36 0.676 1. CR ( 1) N 1 27. RY (11) N 1 7.16 20.29 0.340 1. CR ( 1) N 1 28. RY (12) N 1 0.80 20.47 0.114 1. CR ( 1) N 1 29. RY (13) N 1 2.53 19.79 0.200 1. CR ( 1) N 1 34. RY (18) N 1 1.11 20.30 0.134 1. CR ( 1) N 1 35. RY (19) N 1 0.75 20.46 0.111 1. CR ( 1) N 1 39. RY (23) N 1 0.62 20.09 0.100 2. CR ( 1) B 2 10. BD*( 1) N 1- B 2 1.20 8.15 0.088 2. CR ( 1) B 2 14. BD*( 1) B 2- H 3 1.33 8.39 0.094 2. CR ( 1) B 2 15. BD*( 1) B 2- H 4 1.33 8.39 0.094 2. CR ( 1) B 2 16. BD*( 1) B 2- H 5 1.32 8.39 0.094 2. CR ( 1) B 2 43. RY ( 1) B 2 0.82 8.81 0.076 2. CR ( 1) B 2 46. RY ( 4) B 2 3.57 11.44 0.180 2. CR ( 1) B 2 47. RY ( 5) B 2 1.40 9.93 0.105 2. CR ( 1) B 2 48. RY ( 6) B 2 2.60 9.58 0.141 2. CR ( 1) B 2 49. RY ( 7) B 2 10.27 11.92 0.312 2. CR ( 1) B 2 50. RY ( 8) B 2 13.42 12.09 0.360 2. CR ( 1) B 2 51. RY ( 9) B 2 6.43 10.10 0.228 2. CR ( 1) B 2 52. RY (10) B 2 6.54 9.60 0.224 2. CR ( 1) B 2 54. RY (12) B 2 3.11 10.24 0.159 2. CR ( 1) B 2 55. RY (13) B 2 4.41 9.66 0.184 2. CR ( 1) B 2 56. RY (14) B 2 6.74 10.82 0.241 2. CR ( 1) B 2 57. RY (15) B 2 1.16 9.61 0.094 2. CR ( 1) B 2 58. RY (16) B 2 1.09 9.68 0.092 2. CR ( 1) B 2 60. RY (18) B 2 0.95 10.06 0.087 2. CR ( 1) B 2 61. RY (19) B 2 0.97 9.84 0.087 2. CR ( 1) B 2 64. RY (22) B 2 1.06 10.22 0.093 2. CR ( 1) B 2 67. RY (25) B 2 0.72 10.25 0.077 3. BD ( 1) N 1- B 2 10. BD*( 1) N 1- B 2 16.51 0.89 0.108 3. BD ( 1) N 1- B 2 17. RY ( 1) N 1 9.16 1.69 0.111 3. BD ( 1) N 1- B 2 20. RY ( 4) N 1 0.90 3.29 0.049 3. BD ( 1) N 1- B 2 23. RY ( 7) N 1 1.07 7.26 0.079 3. BD ( 1) N 1- B 2 24. RY ( 8) N 1 0.50 4.25 0.041 3. BD ( 1) N 1- B 2 25. RY ( 9) N 1 0.88 6.92 0.070 3. BD ( 1) N 1- B 2 27. RY (11) N 1 2.25 4.56 0.090 3. BD ( 1) N 1- B 2 29. RY (13) N 1 0.95 4.06 0.055 3. BD ( 1) N 1- B 2 43. RY ( 1) B 2 1.93 1.55 0.049 3. BD ( 1) N 1- B 2 47. RY ( 5) B 2 0.68 2.67 0.038 4. BD ( 1) N 1- H 6 11. BD*( 1) N 1- H 6 13.19 1.03 0.104 4. BD ( 1) N 1- H 6 17. RY ( 1) N 1 1.13 1.77 0.040 4. BD ( 1) N 1- H 6 19. RY ( 3) N 1 0.71 2.33 0.036 4. BD ( 1) N 1- H 6 22. RY ( 6) N 1 1.69 2.93 0.063 4. BD ( 1) N 1- H 6 25. RY ( 9) N 1 0.64 7.00 0.060 4. BD ( 1) N 1- H 6 31. RY (15) N 1 1.97 3.62 0.075 4. BD ( 1) N 1- H 6 35. RY (19) N 1 0.55 4.81 0.046 4. BD ( 1) N 1- H 6 39. RY (23) N 1 0.61 4.44 0.047 4. BD ( 1) N 1- H 6 43. RY ( 1) B 2 0.55 1.63 0.027 4. BD ( 1) N 1- H 6 44. RY ( 2) B 2 1.02 2.00 0.040 4. BD ( 1) N 1- H 6 84. RY ( 1) H 6 1.39 1.64 0.043 4. BD ( 1) N 1- H 6 85. RY ( 2) H 6 3.56 2.98 0.092 5. BD ( 1) N 1- H 7 12. BD*( 1) N 1- H 7 13.19 1.03 0.104 5. BD ( 1) N 1- H 7 17. RY ( 1) N 1 1.13 1.77 0.040 5. BD ( 1) N 1- H 7 19. RY ( 3) N 1 0.71 2.33 0.036 5. BD ( 1) N 1- H 7 22. RY ( 6) N 1 0.89 2.93 0.046 5. BD ( 1) N 1- H 7 24. RY ( 8) N 1 0.84 4.33 0.054 5. BD ( 1) N 1- H 7 27. RY (11) N 1 1.96 4.64 0.085 5. BD ( 1) N 1- H 7 34. RY (18) N 1 0.76 4.65 0.053 5. BD ( 1) N 1- H 7 43. RY ( 1) B 2 0.55 1.63 0.027 5. BD ( 1) N 1- H 7 44. RY ( 2) B 2 1.02 2.00 0.040 5. BD ( 1) N 1- H 7 89. RY ( 1) H 7 1.39 1.64 0.043 5. BD ( 1) N 1- H 7 90. RY ( 2) H 7 3.56 2.98 0.092 6. BD ( 1) N 1- H 8 13. BD*( 1) N 1- H 8 13.17 1.03 0.104 6. BD ( 1) N 1- H 8 17. RY ( 1) N 1 0.54 1.77 0.028 6. BD ( 1) N 1- H 8 18. RY ( 2) N 1 0.90 2.28 0.040 6. BD ( 1) N 1- H 8 22. RY ( 6) N 1 1.29 2.93 0.055 6. BD ( 1) N 1- H 8 24. RY ( 8) N 1 0.62 4.33 0.046 6. BD ( 1) N 1- H 8 25. RY ( 9) N 1 1.20 7.00 0.082 6. BD ( 1) N 1- H 8 26. RY (10) N 1 0.67 15.71 0.092 6. BD ( 1) N 1- H 8 29. RY (13) N 1 0.58 4.14 0.044 6. BD ( 1) N 1- H 8 31. RY (15) N 1 0.64 3.62 0.043 6. BD ( 1) N 1- H 8 43. RY ( 1) B 2 0.54 1.63 0.026 6. BD ( 1) N 1- H 8 45. RY ( 3) B 2 1.35 2.00 0.046 6. BD ( 1) N 1- H 8 94. RY ( 1) H 8 1.37 1.64 0.042 6. BD ( 1) N 1- H 8 95. RY ( 2) H 8 3.61 2.99 0.093 7. BD ( 1) B 2- H 3 10. BD*( 1) N 1- B 2 1.58 0.51 0.025 7. BD ( 1) B 2- H 3 12. BD*( 1) N 1- H 7 0.91 0.58 0.020 7. BD ( 1) B 2- H 3 44. RY ( 2) B 2 1.40 1.55 0.042 7. BD ( 1) B 2- H 3 51. RY ( 9) B 2 0.74 2.47 0.038 7. BD ( 1) B 2- H 3 52. RY (10) B 2 0.83 1.97 0.036 7. BD ( 1) B 2- H 3 53. RY (11) B 2 0.69 2.11 0.034 7. BD ( 1) B 2- H 3 56. RY (14) B 2 0.57 3.19 0.038 7. BD ( 1) B 2- H 3 62. RY (20) B 2 0.97 1.89 0.038 7. BD ( 1) B 2- H 3 69. RY ( 1) H 3 11.85 1.08 0.101 7. BD ( 1) B 2- H 3 72. RY ( 4) H 3 0.62 3.32 0.040 8. BD ( 1) B 2- H 4 10. BD*( 1) N 1- B 2 1.58 0.51 0.025 8. BD ( 1) B 2- H 4 11. BD*( 1) N 1- H 6 0.91 0.58 0.020 8. BD ( 1) B 2- H 4 44. RY ( 2) B 2 1.40 1.55 0.042 8. BD ( 1) B 2- H 4 52. RY (10) B 2 1.44 1.97 0.047 8. BD ( 1) B 2- H 4 74. RY ( 1) H 4 11.85 1.08 0.101 8. BD ( 1) B 2- H 4 77. RY ( 4) H 4 0.62 3.32 0.040 9. BD ( 1) B 2- H 5 10. BD*( 1) N 1- B 2 1.58 0.51 0.025 9. BD ( 1) B 2- H 5 13. BD*( 1) N 1- H 8 0.90 0.58 0.020 9. BD ( 1) B 2- H 5 45. RY ( 3) B 2 1.93 1.55 0.049 9. BD ( 1) B 2- H 5 51. RY ( 9) B 2 0.68 2.47 0.037 9. BD ( 1) B 2- H 5 55. RY (13) B 2 2.60 2.03 0.065 9. BD ( 1) B 2- H 5 79. RY ( 1) H 5 11.70 1.09 0.101 9. BD ( 1) B 2- H 5 82. RY ( 4) H 5 0.62 3.35 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H6BN) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -16.84812 26(g),25(g),27(g),23(g) 22(g),29(g),24(g),10(g) 21(g),34(g),11(g),12(g) 13(g),20(g),28(g),35(g) 39(g) 2. CR ( 1) B 2 1.99999 -8.37609 50(g),49(g),56(g),52(g) 51(g),55(g),46(g),54(g) 48(g),47(g),14(g),15(g) 16(g),10(g),57(g),58(g) 64(g),61(g),60(g),43(g) 67(g) 3. BD ( 1) N 1- B 2 1.99382 -1.11866 10(g),17(g),27(g),43(g) 23(g),29(g),20(g),25(g) 47(g),24(g) 4. BD ( 1) N 1- H 6 1.99580 -1.19742 11(g),85(g),31(g),22(g) 84(g),17(g),44(v),19(g) 25(g),39(g),35(g),43(v) 5. BD ( 1) N 1- H 7 1.99580 -1.19742 12(g),90(g),27(g),89(g) 17(g),44(v),22(g),24(g) 34(g),19(g),43(v) 6. BD ( 1) N 1- H 8 1.99582 -1.19733 13(g),95(g),94(g),45(v) 22(g),25(g),18(g),26(g) 31(g),24(g),29(g),17(g) 43(v) 7. BD ( 1) B 2- H 3 1.98982 -0.74340 69(g),10(g),44(g),62(g) 12(v),52(g),51(g),53(g) 72(g),56(g) 8. BD ( 1) B 2- H 4 1.98982 -0.74340 74(g),10(g),52(g),44(g) 11(v),77(g) 9. BD ( 1) B 2- H 5 1.98986 -0.74399 79(g),55(g),45(g),10(g) 13(v),51(g),82(g) ------ non-Lewis ---------------------------------- 10. BD*( 1) N 1- B 2 0.00379 -0.23060 11. BD*( 1) N 1- H 6 0.00929 -0.16753 12. BD*( 1) N 1- H 7 0.00929 -0.16753 13. BD*( 1) N 1- H 8 0.00930 -0.16803 14. BD*( 1) B 2- H 3 0.00264 0.00946 15. BD*( 1) B 2- H 4 0.00264 0.00946 16. BD*( 1) B 2- H 5 0.00261 0.01142 17. RY ( 1) N 1 0.00060 0.56771 18. RY ( 2) N 1 0.00056 1.08715 19. RY ( 3) N 1 0.00054 1.13575 20. RY ( 4) N 1 0.00000 2.17129 21. RY ( 5) N 1 0.00000 5.07992 22. RY ( 6) N 1 0.00000 1.72903 23. RY ( 7) N 1 0.00000 6.13856 24. RY ( 8) N 1 0.00000 3.13086 25. RY ( 9) N 1 0.00000 5.80514 26. RY (10) N 1 0.00000 14.51635 27. RY (11) N 1 0.00000 3.44317 28. RY (12) N 1 0.00000 3.61897 29. RY (13) N 1 0.00000 2.94063 30. RY (14) N 1 0.00000 3.44084 31. RY (15) N 1 0.00000 2.42080 32. RY (16) N 1 0.00000 3.50634 33. RY (17) N 1 0.00000 2.43841 34. RY (18) N 1 0.00000 3.45284 35. RY (19) N 1 0.00000 3.61597 36. RY (20) N 1 0.00000 3.01972 37. RY (21) N 1 0.00000 2.94192 38. RY (22) N 1 0.00000 3.59182 39. RY (23) N 1 0.00000 3.23933 40. RY (24) N 1 0.00000 3.75115 41. RY (25) N 1 0.00000 3.81665 42. RY (26) N 1 0.00000 3.49984 43. RY ( 1) B 2 0.00155 0.43034 44. RY ( 2) B 2 0.00098 0.80387 45. RY ( 3) B 2 0.00096 0.80161 46. RY ( 4) B 2 0.00000 3.05908 47. RY ( 5) B 2 0.00000 1.55289 48. RY ( 6) B 2 0.00000 1.20199 49. RY ( 7) B 2 0.00000 3.54685 50. RY ( 8) B 2 0.00000 3.71721 51. RY ( 9) B 2 0.00000 1.72385 52. RY (10) B 2 0.00000 1.22634 53. RY (11) B 2 0.00000 1.36872 54. RY (12) B 2 0.00000 1.86263 55. RY (13) B 2 0.00000 1.28200 56. RY (14) B 2 0.00000 2.44408 57. RY (15) B 2 0.00000 1.23054 58. RY (16) B 2 0.00000 1.30036 59. RY (17) B 2 0.00000 1.95214 60. RY (18) B 2 0.00000 1.68396 61. RY (19) B 2 0.00000 1.45945 62. RY (20) B 2 0.00000 1.14557 63. RY (21) B 2 0.00000 1.70418 64. RY (22) B 2 0.00000 1.84717 65. RY (23) B 2 0.00000 1.74658 66. RY (24) B 2 0.00000 1.91606 67. RY (25) B 2 0.00000 1.86976 68. RY (26) B 2 0.00000 1.88627 69. RY ( 1) H 3 0.00039 0.33184 70. RY ( 2) H 3 0.00008 1.73629 71. RY ( 3) H 3 0.00002 1.69252 72. RY ( 4) H 3 0.00000 2.57678 73. RY ( 5) H 3 0.00000 1.89535 74. RY ( 1) H 4 0.00039 0.33184 75. RY ( 2) H 4 0.00008 1.73629 76. RY ( 3) H 4 0.00002 1.69253 77. RY ( 4) H 4 0.00000 2.57677 78. RY ( 5) H 4 0.00000 1.89535 79. RY ( 1) H 5 0.00036 0.34914 80. RY ( 2) H 5 0.00008 1.73015 81. RY ( 3) H 5 0.00002 1.67561 82. RY ( 4) H 5 0.00000 2.60163 83. RY ( 5) H 5 0.00000 1.88245 84. RY ( 1) H 6 0.00075 0.44693 85. RY ( 2) H 6 0.00013 1.78561 86. RY ( 3) H 6 0.00007 2.08203 87. RY ( 4) H 6 0.00003 1.76813 88. RY ( 5) H 6 0.00003 1.77193 89. RY ( 1) H 7 0.00075 0.44694 90. RY ( 2) H 7 0.00013 1.78561 91. RY ( 3) H 7 0.00007 2.08204 92. RY ( 4) H 7 0.00003 1.76813 93. RY ( 5) H 7 0.00003 1.77191 94. RY ( 1) H 8 0.00080 0.44642 95. RY ( 2) H 8 0.00013 1.79644 96. RY ( 3) H 8 0.00007 2.10002 97. RY ( 4) H 8 0.00003 1.72830 98. RY ( 5) H 8 0.00003 1.78450 ------------------------------- Total Lewis 17.95072 ( 99.7262%) Valence non-Lewis 0.03955 ( 0.2197%) Rydberg non-Lewis 0.00973 ( 0.0540%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 S 2 4 S 2 5 END $END NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS: 1 pass over DM reduced the maximum off-diagonal element to 0.97E-10 Hybridization/Polarization Analysis of NLMOs in NAO Basis: NLMO / Occupancy / Percent from Parent NBO / Atomic Hybrid Contributions ------------------------------------------------------------------------------- 1. (2.00000) 99.9998% CR ( 1) N 1 100.000% N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.00%) 2. (2.00000) 99.9995% CR ( 1) B 2 100.000% B 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.00%) 3. (2.00000) 99.6906% BD ( 1) N 1- B 2 79.906% N 1 s( 32.77%)p 2.05( 67.20%)d 0.00( 0.02%) f 0.00( 0.00%) 19.873% B 2 s( 18.69%)p 4.35( 81.25%)d 0.00( 0.05%) f 0.00( 0.01%) 0.022% H 3 s( 92.16%)p 0.09( 7.84%) 0.022% H 4 s( 92.16%)p 0.09( 7.84%) 0.022% H 5 s( 92.13%)p 0.09( 7.87%) 0.052% H 6 s( 89.22%)p 0.12( 10.78%) 0.052% H 7 s( 89.22%)p 0.12( 10.78%) 0.053% H 8 s( 89.18%)p 0.12( 10.82%) 4. (2.00000) 99.7898% BD ( 1) N 1- H 6 69.945% N 1 s( 21.08%)p 3.73( 78.66%)d 0.01( 0.23%) f 0.00( 0.02%) 0.142% B 2 s( 5.42%)p15.29( 82.81%)d 1.98( 10.73%) f 0.19( 1.05%) 0.038% H 4 s( 99.08%)p 0.01( 0.92%) 29.854% H 6 s( 99.99%)p 0.00( 0.01%) 5. (2.00000) 99.7898% BD ( 1) N 1- H 7 69.945% N 1 s( 21.08%)p 3.73( 78.66%)d 0.01( 0.23%) f 0.00( 0.02%) 0.142% B 2 s( 5.42%)p15.29( 82.81%)d 1.98( 10.73%) f 0.19( 1.05%) 0.038% H 3 s( 99.08%)p 0.01( 0.92%) 29.854% H 7 s( 99.99%)p 0.00( 0.01%) 6. (2.00000) 99.7912% BD ( 1) N 1- H 8 69.943% N 1 s( 21.05%)p 3.74( 78.70%)d 0.01( 0.23%) f 0.00( 0.02%) 0.140% B 2 s( 5.53%)p15.04( 83.13%)d 1.87( 10.32%) f 0.18( 1.01%) 0.038% H 5 s( 99.09%)p 0.01( 0.91%) 29.857% H 8 s( 99.99%)p 0.00( 0.01%) 7. (2.00000) 99.4906% BD ( 1) B 2- H 3 0.154% N 1 s( 6.00%)p14.26( 85.57%)d 1.40( 8.39%) f 0.01( 0.03%) 46.516% B 2 s( 28.55%)p 2.50( 71.35%)d 0.00( 0.09%) f 0.00( 0.01%) 52.995% H 3 s( 99.87%)p 0.00( 0.13%) 0.026% H 6 s( 97.31%)p 0.03( 2.69%) 0.268% H 7 s( 99.53%)p 0.00( 0.47%) 0.026% H 8 s( 97.69%)p 0.02( 2.31%) 8. (2.00000) 99.4906% BD ( 1) B 2- H 4 0.154% N 1 s( 6.00%)p14.26( 85.57%)d 1.40( 8.39%) f 0.01( 0.03%) 46.516% B 2 s( 28.55%)p 2.50( 71.35%)d 0.00( 0.09%) f 0.00( 0.01%) 52.995% H 4 s( 99.87%)p 0.00( 0.13%) 0.268% H 6 s( 99.53%)p 0.00( 0.47%) 0.026% H 7 s( 97.31%)p 0.03( 2.69%) 0.026% H 8 s( 97.69%)p 0.02( 2.31%) 9. (2.00000) 99.4928% BD ( 1) B 2- H 5 0.155% N 1 s( 6.15%)p13.85( 85.09%)d 1.42( 8.73%) f 0.01( 0.03%) 46.578% B 2 s( 28.57%)p 2.50( 71.33%)d 0.00( 0.08%) f 0.00( 0.02%) 52.936% H 5 s( 99.87%)p 0.00( 0.13%) 0.025% H 6 s( 97.78%)p 0.02( 2.22%) 0.025% H 7 s( 97.78%)p 0.02( 2.22%) 0.268% H 8 s( 99.55%)p 0.00( 0.45%) NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.02265109 1 2 -1 3 0 1.000 1.000 2 4/4 0.02254852 4 3 0 0 0 0.024 0.010 QPNRT(4/4): D(0)=0.02265109; D(w)=0.02254852; dbmax=0.024; dbrms=0.010 Timing(sec): search=0.04; Gram matrix=0.00; minimize=0.00; other=0.16 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. N 0 1 0 0 0 1 1 1 2. B 1 0 1 1 1 0 0 0 3. H 0 1 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 6. H 1 0 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 97.61 2 0.80 ( N 1- B 2), ( B 2- H 3), N 1, B 2 3 0.80 ( N 1- B 2), ( B 2- H 4), N 1, B 2 4 0.79 ( N 1- B 2), ( B 2- H 5), N 1, B 2 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. N t 0.0239 0.9761 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 c --- 0.3884 0.0000 0.0000 0.0000 0.5983 0.5983 0.5984 i --- 0.5878 0.0000 0.0000 0.0000 0.4017 0.4017 0.4016 2. B t 0.9761 0.0239 0.9920 0.9920 0.9921 0.0000 0.0000 0.0000 c 0.3884 --- 0.9272 0.9272 0.9284 0.0000 0.0000 0.0000 i 0.5878 --- 0.0649 0.0649 0.0637 0.0000 0.0000 0.0000 3. H t 0.0000 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9272 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0649 --- 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9272 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0649 0.0000 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9284 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0637 0.0000 0.0000 --- 0.0000 0.0000 0.0000 6. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5983 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.4017 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5983 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.4017 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.4016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. N 3.9761 2.1834 1.7927 8.0000 2. B 3.9523 3.1711 0.7811 7.9523 3. H 0.9920 0.9272 0.0649 1.9841 4. H 0.9920 0.9272 0.0649 1.9841 5. H 0.9921 0.9284 0.0637 1.9841 6. H 1.0000 0.5983 0.4017 2.0000 7. H 1.0000 0.5983 0.4017 2.0000 8. H 1.0000 0.5984 0.4016 2.0000 $NRTSTR STR ! Wgt=97.61%; rhoNL=0.04928; D(0)=0.02265 BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 S 2 4 S 2 5 END END $END RESONANCE NATURAL BOND ORBITAL (RNBO) ANALYSIS: Resonance-averaged NLMOs for 1 leading structures using 1% weight threshold Hybridization/Polarization Analysis of RNBOs in NAO Basis: RNBO / Occupancy / Atomic Hybrid Contributions ------------------------------------------------------------------------------- 1. (2.00000) CR ( 1) N 1 100.000% N 1 s(100.00%) 2. (2.00000) CR ( 1) B 2 100.000% B 2 s(100.00%) 3. (2.00000) BD ( 1) N 1- B 2 79.906% N 1 s( 32.77%)p 2.05( 67.20%)d 0.00( 0.02%) 19.873% B 2 s( 18.69%)p 4.35( 81.25%)d 0.00( 0.05%) f 0.00( 0.01%) 0.022% H 3 s( 92.16%)p 0.09( 7.84%) 0.022% H 4 s( 92.16%)p 0.09( 7.84%) 0.022% H 5 s( 92.13%)p 0.09( 7.87%) 0.052% H 6 s( 89.22%)p 0.12( 10.78%) 0.052% H 7 s( 89.22%)p 0.12( 10.78%) 0.053% H 8 s( 89.18%)p 0.12( 10.82%) 4. (2.00000) BD ( 1) N 1- H 6 69.945% N 1 s( 21.08%)p 3.73( 78.66%)d 0.01( 0.23%) f 0.00( 0.02%) 0.142% B 2 s( 5.42%)p15.29( 82.81%)d 1.98( 10.73%) f 0.19( 1.05%) 0.038% H 4 s( 99.08%)p 0.01( 0.92%) 29.854% H 6 s( 99.99%) 5. (2.00000) BD ( 1) N 1- H 7 69.945% N 1 s( 21.08%)p 3.73( 78.66%)d 0.01( 0.23%) f 0.00( 0.02%) 0.142% B 2 s( 5.42%)p15.29( 82.81%)d 1.98( 10.73%) f 0.19( 1.05%) 0.038% H 3 s( 99.08%)p 0.01( 0.92%) 29.854% H 7 s( 99.99%) 6. (2.00000) BD ( 1) N 1- H 8 69.943% N 1 s( 21.05%)p 3.74( 78.70%)d 0.01( 0.23%) f 0.00( 0.02%) 0.140% B 2 s( 5.53%)p15.04( 83.13%)d 1.87( 10.32%) f 0.18( 1.01%) 0.038% H 5 s( 99.09%)p 0.01( 0.91%) 29.857% H 8 s( 99.99%) 7. (2.00000) BD ( 1) B 2- H 3 0.154% N 1 s( 6.00%)p14.26( 85.57%)d 1.40( 8.39%) f 0.01( 0.03%) 46.516% B 2 s( 28.55%)p 2.50( 71.35%)d 0.00( 0.09%) f 0.00( 0.01%) 52.995% H 3 s( 99.87%)p 0.00( 0.13%) 0.026% H 6 s( 97.31%)p 0.03( 2.69%) 0.268% H 7 s( 99.53%)p 0.00( 0.47%) 0.026% H 8 s( 97.69%)p 0.02( 2.31%) 8. (2.00000) BD ( 1) B 2- H 4 0.154% N 1 s( 6.00%)p14.26( 85.57%)d 1.40( 8.39%) f 0.01( 0.03%) 46.516% B 2 s( 28.55%)p 2.50( 71.35%)d 0.00( 0.09%) f 0.00( 0.01%) 52.995% H 4 s( 99.87%)p 0.00( 0.13%) 0.268% H 6 s( 99.53%)p 0.00( 0.47%) 0.026% H 7 s( 97.31%)p 0.03( 2.69%) 0.026% H 8 s( 97.69%)p 0.02( 2.31%) 9. (2.00000) BD ( 1) B 2- H 5 0.155% N 1 s( 6.15%)p13.85( 85.09%)d 1.42( 8.73%) f 0.01( 0.03%) 46.578% B 2 s( 28.57%)p 2.50( 71.33%)d 0.00( 0.08%) f 0.00( 0.02%) 52.936% H 5 s( 99.87%)p 0.00( 0.13%) 0.025% H 6 s( 97.78%)p 0.02( 2.22%) 0.025% H 7 s( 97.78%)p 0.02( 2.22%) 0.268% H 8 s( 99.55%)p 0.00( 0.45%) NBO analysis completed in 0.42 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 51172971 words (390.42 MB) Stopping NBO...------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.675 sec Sum of individual times .... 2.146 sec ( 80.2%) Fock matrix formation .... 1.006 sec ( 37.6%) XC integration .... 0.346 sec ( 34.4% of F) Basis function eval. .... 0.034 sec ( 9.8% of XC) Density eval. .... 0.083 sec ( 24.0% of XC) XC-Functional eval. .... 0.020 sec ( 5.8% of XC) XC-Potential eval. .... 0.103 sec ( 29.8% of XC) Diagonalization .... 0.002 sec ( 0.1%) Density matrix formation .... 0.027 sec ( 1.0%) Population analysis .... 0.553 sec ( 20.7%) Initial guess .... 0.173 sec ( 6.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.159 sec ( 5.9%) DIIS solution .... 0.001 sec ( 0.0%) SOSCF solution .... 0.005 sec ( 0.2%) Grid generation .... 0.379 sec ( 14.2%) ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- The TPSSH functional is recognized Active option DFTDOPT ... 4 molecular C6(AA) [au] = 392.932137 DFT-D V3 parameters s6 scaling factor : 1.0000 a1 scaling factor : 0.4529 s8 scaling factor : 2.2382 a2 scaling factor : 4.6550 ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 Edisp/kcal,au: -2.317076848195 -0.003692496603 E6 /kcal : -1.201406589 E8 /kcal : -1.115670259 % E8 : 48.149903179 ------------------------- ---------------- Dispersion correction -0.003692497 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -83.262407879614 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... ammineborane-tpssh.gbw Electron density file ... ammineborane-tpssh.scfp The origin for moment calculation is the CENTER OF MASS = (-1.703351, -3.438386 -0.000000) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.58725 -1.67280 -0.00000 Nuclear contribution : 0.11716 -0.32558 0.00000 ----------------------------------------- Total Dipole Moment : 0.70442 -1.99838 0.00000 ----------------------------------------- Magnitude (a.u.) : 2.11890 Magnitude (Debye) : 5.38582 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 2.454882 0.593373 0.593271 Rotational constants in MHz : 73595.502099 17788.872973 17785.811673 Dipole components along the rotational axes: x,y,z [a.u.] : 2.118899 -0.002040 -0.000000 x,y,z [Debye]: 5.385813 -0.005186 -0.000001 Timings for individual modules: Sum of individual times ... 3.752 sec (= 0.063 min) GTO integral calculation ... 0.914 sec (= 0.015 min) 24.4 % SCF iterations ... 2.838 sec (= 0.047 min) 75.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 4 seconds 205 msec

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