******************************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: BH3 MO Storage needed: 789 in NPA, 970 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99903 -6.64475 2 B 1 S Val( 2S) 0.96608 -0.09627 3 B 1 S Ryd( 3S) 0.00000 0.67666 4 B 1 px Val( 2p) 0.85164 0.09607 5 B 1 px Ryd( 3p) 0.00000 0.37177 6 B 1 py Val( 2p) 0.85164 0.09607 7 B 1 py Ryd( 3p) 0.00000 0.37177 8 B 1 pz Val( 2p) 0.00000 -0.04532 9 B 1 pz Ryd( 3p) 0.00000 0.43446 10 H 2 S Val( 1S) 1.11021 -0.05706 11 H 2 S Ryd( 2S) 0.00032 0.90015 12 H 3 S Val( 1S) 1.11021 -0.05706 13 H 3 S Ryd( 2S) 0.00032 0.90015 14 H 4 S Val( 1S) 1.11021 -0.05706 15 H 4 S Ryd( 2S) 0.00032 0.90015 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33161 1.99903 2.66935 0.00000 4.66839 H 2 -0.11054 0.00000 1.11021 0.00032 1.11054 H 3 -0.11054 0.00000 1.11021 0.00032 1.11054 H 4 -0.11054 0.00000 1.11021 0.00032 1.11054 ======================================================================= * Total * 0.00000 1.99903 6.00000 0.00097 8.00000 Natural Population -------------------------------------------------------- Core 1.99903 ( 99.9517% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99903 ( 99.9879% of 8) Natural Rydberg Basis 0.00097 ( 0.0121% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.70) H 2 1S( 1.11) H 3 1S( 1.11) H 4 1S( 1.11) 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 7.99463 0.00537 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99903 ( 99.952% of 2) Valence Lewis 5.99559 ( 99.927% of 6) ================== ============================ Total Lewis 7.99463 ( 99.933% of 8) ----------------------------------------------------- Valence non-Lewis 0.00441 ( 0.055% of 8) Rydberg non-Lewis 0.00097 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00537 ( 0.067% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99853) BD ( 1) B 1 - H 2 ( 44.48%) 0.6669* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 55.52%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99853) BD ( 1) B 1 - H 3 ( 44.48%) 0.6669* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 55.52%) 0.7451* H 3 s(100.00%) 1.0000 0.0000 3. (1.99853) BD ( 1) B 1 - H 4 ( 44.48%) 0.6669* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 55.52%) 0.7451* H 4 s(100.00%) 1.0000 0.0000 4. (1.99903) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00032) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00032) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00032) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00147) BD*( 1) B 1 - H 2 ( 55.52%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 44.48%) -0.6669* H 2 s(100.00%) 1.0000 0.0000 14. (0.00147) BD*( 1) B 1 - H 3 ( 55.52%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 44.48%) -0.6669* H 3 s(100.00%) 1.0000 0.0000 15. (0.00147) BD*( 1) B 1 - H 4 ( 55.52%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 44.48%) -0.6669* H 4 s(100.00%) 1.0000 0.0000 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 ======================================================================================== None exceeding thresholds 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 1.51 7.54 0.095 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.51 7.54 0.095 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.51 7.54 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99853 -0.43712 2. BD ( 1) B 1 - H 3 1.99853 -0.43712 3. BD ( 1) B 1 - H 4 1.99853 -0.43712 4. CR ( 1) B 1 1.99903 -6.64476 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67666 6. RY*( 1) B 1 0.00000 0.37177 7. RY*( 2) B 1 0.00000 0.37177 8. RY*( 3) B 1 0.00000 -0.04532 9. RY*( 4) B 1 0.00000 0.43446 10. RY*( 1) H 2 0.00032 0.90016 11. RY*( 1) H 3 0.00032 0.90016 12. RY*( 1) H 4 0.00032 0.90016 13. BD*( 1) B 1 - H 2 0.00147 0.41201 14. BD*( 1) B 1 - H 3 0.00147 0.41201 15. BD*( 1) B 1 - H 4 0.00147 0.41201 ------------------------------- Total Lewis 7.99463 ( 99.9329%) Valence non-Lewis 0.00441 ( 0.0551%) Rydberg non-Lewis 0.00097 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CH-LAPTOP-10|SP|RB3LYP|3-21G|B1H3|CSY07|07-Feb-2010|0||# b3ly p/3-21g pop=(nbo,full) geom=connectivity||BH3 MO||0,1|B,0,0.,0.,0.|H,0 ,0.,1.19348969,0.|H,0,1.03359239,-0.59674485,0.|H,0,-1.03359239,-0.596 74485,0.||Version=IA32W-G09RevA.02|State=1-A1'|HF=-26.4622634|RMSD=2.6 66e-009|Dipole=0.,0.,0.|Quadrupole=-0.5090944,-0.5090944,1.0181888,0., 0.,0.|PG=D03H [O(B1),3C2(H1)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 07 14:47:43 2010.