{\rtf1\ansi\ansicpg1252\deff0\deflang2057{\fonttbl{\f0\fnil\fcharset0 Courier New;}{\f1\fswiss\fcharset0 Arial;}} {\*\generator Msftedit 5.41.15.1515;}\viewkind4\uc1\pard\f0\fs20 ******************************Gaussian NBO Version 3.1******************************\par N A T U R A L A T O M I C O R B I T A L A N D\par 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\par ******************************Gaussian NBO Version 3.1******************************\par /RESON / : Allow strongly delocalized NBO set\par \par Analyzing the SCF density\par \par Job title: BH3 molecular orbitals \par \par Storage needed: 789 in NPA, 970 in NBO ( 6291389 available)\par (Occupancy) Bond orbital/ Coefficients/ Hybrids\par ---------------------------------------------------------------------------------\par 1. (1.99851) BD ( 1) B 1 - H 2 \par ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%)\par 0.0000 0.5774 0.0000 0.0000 0.0000\par 0.8165 0.0000 0.0000 0.0000\par ( 55.51%) 0.7451* H 2 s(100.00%)\par 1.0000 0.0000\par 2. (1.99851) BD ( 1) B 1 - H 3 \par ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%)\par 0.0000 0.5774 0.0000 0.7071 0.0000\par -0.4082 0.0000 0.0000 0.0000\par ( 55.51%) 0.7451* H 3 s(100.00%)\par 1.0000 0.0000\par 3. (1.99851) BD ( 1) B 1 - H 4 \par ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%)\par 0.0000 0.5774 0.0000 -0.7071 0.0000\par -0.4082 0.0000 0.0000 0.0000\par ( 55.51%) 0.7451* H 4 s(100.00%)\par 1.0000 0.0000\par 4. (1.99904) CR ( 1) B 1 s(100.00%)\par 1.0000 0.0000 0.0000 0.0000 0.0000\par 0.0000 0.0000 0.0000 0.0000\par 5. (0.00000) LP*( 1) B 1 s(100.00%)\par 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%)\par 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%)\par 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%)\par 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%)\par 10. (0.00032) RY*( 1) H 2 s(100.00%)\par 0.0000 1.0000\par 11. (0.00032) RY*( 1) H 3 s(100.00%)\par 0.0000 1.0000\par 12. (0.00032) RY*( 1) H 4 s(100.00%)\par 0.0000 1.0000\par 13. (0.00149) BD*( 1) B 1 - H 2 \par ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%)\par 0.0000 0.5774 0.0000 0.0000 0.0000\par 0.8165 0.0000 0.0000 0.0000\par ( 44.49%) -0.6670* H 2 s(100.00%)\par 1.0000 0.0000\par 14. (0.00149) BD*( 1) B 1 - H 3 \par ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%)\par 0.0000 0.5774 0.0000 0.7071 0.0000\par -0.4082 0.0000 0.0000 0.0000\par ( 44.49%) -0.6670* H 3 s(100.00%)\par 1.0000 0.0000\par 15. (0.00149) BD*( 1) B 1 - H 4 \par ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%)\par 0.0000 0.5774 0.0000 -0.7071 0.0000\par -0.4082 0.0000 0.0000 0.0000\par ( 44.49%) -0.6670* H 4 s(100.00%)\par 1.0000 0.0000\par Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis\par \par Threshold for printing: 0.50 kcal/mol\par E(2) E(j)-E(i) F(i,j)\par Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. \par ===================================================================================================\par \par within unit 1\par 4. CR ( 1) B 1 / 10. RY*( 1) H 2 1.51 7.55 0.095\par 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.51 7.55 0.095\par 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.51 7.55 0.095\par \par \par Natural Bond Orbitals (Summary):\par \par Principal Delocalizations\par NBO Occupancy Energy (geminal,vicinal,remote)\par ====================================================================================\par Molecular unit 1 (H3B)\par 1. BD ( 1) B 1 - H 2 1.99851 -0.43697 \par 2. BD ( 1) B 1 - H 3 1.99851 -0.43697 \par 3. BD ( 1) B 1 - H 4 1.99851 -0.43697 \par 4. CR ( 1) B 1 1.99904 -6.64515 10(v),11(v),12(v)\par 5. LP*( 1) B 1 0.00000 0.67699 \par 6. RY*( 1) B 1 0.00000 0.37185 \par 7. RY*( 2) B 1 0.00000 0.37185 \par 8. RY*( 3) B 1 0.00000 -0.04544 \par 9. RY*( 4) B 1 0.00000 0.43447 \par 10. RY*( 1) H 2 0.00032 0.90032 \par 11. RY*( 1) H 3 0.00032 0.90032 \par 12. RY*( 1) H 4 0.00032 0.90032 \par 13. BD*( 1) B 1 - H 2 0.00149 0.41092 \par 14. BD*( 1) B 1 - H 3 0.00149 0.41092 \par 15. BD*( 1) B 1 - H 4 0.00149 0.41092 \par -------------------------------\par Total Lewis 7.99457 ( 99.9321%)\par Valence non-Lewis 0.00447 ( 0.0559%)\par Rydberg non-Lewis 0.00097 ( 0.0121%)\par -------------------------------\par Total unit 1 8.00000 (100.0000%)\par Charge unit 1 0.00000\par \f1\par }