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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\NH3_Population analysis.chk ----------------------------------------------------- # b3lyp/6-31g nosymm pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------- NH3_opt_31G ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -2.72647 -3.79399 0.00003 H -2.52666 -4.77987 -0.00002 H -2.52665 -3.30101 0.8538 H -2.52675 -3.30103 -0.85381 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.726470 -3.793988 0.000026 2 1 0 -2.526664 -4.779871 -0.000020 3 1 0 -2.526646 -3.301007 0.853800 4 1 0 -2.526754 -3.301027 -0.853806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005926 0.000000 3 H 1.005927 1.707645 0.000000 4 H 1.005946 1.707610 1.707605 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 322.1857324 322.1681731 171.9687895 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9768529510 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=917247. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5318861901 A.U. after 10 cycles Convg = 0.1804D-08 -V/T = 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.28486 -0.83206 -0.46686 -0.46684 -0.21973 Alpha virt. eigenvalues -- 0.08513 0.17594 0.17595 0.72280 0.74491 Alpha virt. eigenvalues -- 0.74494 0.86593 0.95544 0.95546 1.20516 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.28486 -0.83206 -0.46686 -0.46684 -0.21973 1 1 N 1S 0.99514 -0.20291 0.00000 0.00000 0.04070 2 2S 0.03078 0.42613 0.00000 0.00000 -0.09670 3 2PX 0.00138 0.07670 0.00000 0.00003 0.58684 4 2PY 0.00000 0.00000 0.42402 -0.22644 0.00001 5 2PZ 0.00000 -0.00001 0.22644 0.42402 -0.00004 6 3S -0.01783 0.42536 0.00000 0.00000 -0.13653 7 3PX -0.00156 0.03747 0.00000 0.00002 0.53140 8 3PY 0.00000 0.00000 0.20319 -0.10851 0.00001 9 3PZ 0.00000 0.00000 0.10851 0.20320 -0.00003 10 2 H 1S -0.00049 0.14414 -0.26129 0.13953 0.02481 11 2S 0.00374 0.01490 -0.15962 0.08524 0.01672 12 3 H 1S -0.00049 0.14414 0.25149 0.15651 0.02481 13 2S 0.00374 0.01490 0.15363 0.09562 0.01672 14 4 H 1S -0.00049 0.14413 0.00980 -0.29605 0.02481 15 2S 0.00374 0.01489 0.00599 -0.18087 0.01672 6 7 8 9 10 V V V V V Eigenvalues -- 0.08513 0.17594 0.17595 0.72280 0.74491 1 1 N 1S -0.12871 0.00000 0.00000 -0.02113 0.00000 2 2S 0.20018 0.00001 0.00000 0.02885 -0.00002 3 2PX 0.10811 0.00003 0.00000 -0.99554 0.00013 4 2PY 0.00001 -0.18529 0.36023 0.00003 0.22597 5 2PZ -0.00002 0.36023 0.18529 0.00001 -0.44949 6 3S 1.75311 0.00007 -0.00001 0.26820 0.00005 7 3PX 0.22768 0.00008 0.00001 1.08140 -0.00003 8 3PY 0.00003 -0.49609 0.96453 -0.00014 -0.73282 9 3PZ -0.00004 0.96449 0.49611 0.00010 1.45767 10 2 H 1S -0.07451 -0.03974 0.07723 -0.06417 -0.35958 11 2S -0.90092 -0.77687 1.51038 -0.10386 -0.14123 12 3 H 1S -0.07451 -0.04703 -0.07302 -0.06411 -0.43962 13 2S -0.90092 -0.91959 -1.42798 -0.10384 -0.17269 14 4 H 1S -0.07451 0.08676 -0.00421 -0.06396 0.79896 15 2S -0.90095 1.69638 -0.08240 -0.10379 0.31407 11 12 13 14 15 V V V V V Eigenvalues -- 0.74494 0.86593 0.95544 0.95546 1.20516 1 1 N 1S 0.00000 0.08490 0.00000 0.00000 0.02837 2 2S 0.00000 -0.23462 0.00004 0.00000 -1.89780 3 2PX -0.00005 -0.15175 -0.00008 -0.00001 -0.04481 4 2PY -0.44952 0.00001 0.44995 -0.83119 0.00000 5 2PZ -0.22599 -0.00001 -0.83120 -0.44995 0.00000 6 3S 0.00000 -0.10277 -0.00009 0.00001 3.54828 7 3PX 0.00006 -0.07153 0.00007 0.00001 0.31790 8 3PY 1.45788 -0.00011 -0.53147 0.98171 0.00004 9 3PZ 0.73293 0.00015 0.98181 0.53143 -0.00006 10 2 H 1S 0.71508 0.80178 0.37313 -0.68927 -0.15963 11 2S 0.28124 -0.40015 -0.67948 1.25518 -0.78230 12 3 H 1S -0.66886 0.80180 0.41037 0.66777 -0.15964 13 2S -0.26309 -0.40014 -0.74730 -1.21602 -0.78230 14 4 H 1S -0.04620 0.80197 -0.78340 0.02150 -0.15972 15 2S -0.01818 -0.40013 1.42680 -0.03916 -0.78223 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06627 2 2S -0.11954 0.38377 3 2PX 0.01940 -0.04804 0.70052 4 2PY 0.00000 0.00000 0.00001 0.46213 5 2PZ 0.00000 0.00001 -0.00001 0.00000 0.46213 6 3S -0.21921 0.38783 -0.09504 0.00000 0.00001 7 3PX 0.02495 -0.07093 0.62943 0.00001 -0.00003 8 3PY 0.00000 0.00000 0.00001 0.22146 0.00000 9 3PZ 0.00000 0.00000 -0.00003 0.00000 0.22146 10 2 H 1S -0.05745 0.11802 0.05124 -0.28478 -0.00001 11 2S 0.00277 0.00969 0.02192 -0.17397 0.00000 12 3 H 1S -0.05745 0.11802 0.05124 0.14239 0.24662 13 2S 0.00277 0.00969 0.02192 0.08698 0.15066 14 4 H 1S -0.05745 0.11801 0.05121 0.14239 -0.24663 15 2S 0.00277 0.00969 0.02190 0.08699 -0.15067 6 7 8 9 10 6 3S 0.39979 7 3PX -0.11317 0.56758 8 3PY 0.00000 0.00001 0.10612 9 3PZ 0.00001 -0.00003 0.00000 0.10613 10 2 H 1S 0.11587 0.03717 -0.13647 0.00000 0.21827 11 2S 0.00797 0.01888 -0.08337 0.00000 0.11232 12 3 H 1S 0.11587 0.03718 0.06823 0.11818 -0.04496 13 2S 0.00797 0.01888 0.04168 0.07220 -0.04848 14 4 H 1S 0.11586 0.03716 0.06824 -0.11819 -0.04496 15 2S 0.00797 0.01887 0.04169 -0.07221 -0.04848 11 12 13 14 15 11 2S 0.06652 12 3 H 1S -0.04848 0.21827 13 2S -0.03171 0.11232 0.06652 14 4 H 1S -0.04848 -0.04496 -0.04848 0.21827 15 2S -0.03172 -0.04849 -0.03172 0.11233 0.06653 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06627 2 2S -0.02656 0.38377 3 2PX 0.00000 0.00000 0.70052 4 2PY 0.00000 0.00000 0.00000 0.46213 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46213 6 3S -0.03768 0.30076 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32686 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11500 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11500 10 2 H 1S -0.00206 0.03144 0.00338 0.09265 0.00000 11 2S 0.00022 0.00414 0.00085 0.03322 0.00000 12 3 H 1S -0.00206 0.03144 0.00338 0.02316 0.06948 13 2S 0.00022 0.00414 0.00085 0.00831 0.02491 14 4 H 1S -0.00206 0.03144 0.00337 0.02316 0.06948 15 2S 0.00022 0.00414 0.00085 0.00831 0.02492 6 7 8 9 10 6 3S 0.39979 7 3PX 0.00000 0.56758 8 3PY 0.00000 0.00000 0.10612 9 3PZ 0.00000 0.00000 0.00000 0.10613 10 2 H 1S 0.04766 0.00410 0.07419 0.00000 0.21827 11 2S 0.00565 0.00201 0.04376 0.00000 0.07394 12 3 H 1S 0.04766 0.00410 0.01855 0.05564 -0.00111 13 2S 0.00565 0.00201 0.01094 0.03282 -0.00814 14 4 H 1S 0.04766 0.00409 0.01855 0.05565 -0.00111 15 2S 0.00565 0.00201 0.01094 0.03283 -0.00814 11 12 13 14 15 11 2S 0.06652 12 3 H 1S -0.00814 0.21827 13 2S -0.01369 0.07394 0.06652 14 4 H 1S -0.00814 -0.00111 -0.00814 0.21827 15 2S -0.01370 -0.00814 -0.01370 0.07395 0.06653 Gross orbital populations: 1 1 1 N 1S 1.99653 2 2S 0.76471 3 2PX 1.04006 4 2PY 0.76594 5 2PZ 0.76594 6 3S 0.82280 7 3PX 0.91274 8 3PY 0.39806 9 3PZ 0.39807 10 2 H 1S 0.52506 11 2S 0.18665 12 3 H 1S 0.52506 13 2S 0.18665 14 4 H 1S 0.52506 15 2S 0.18666 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841218 0.341211 0.341211 0.341207 2 H 0.341211 0.432675 -0.031083 -0.031087 3 H 0.341211 -0.031083 0.432676 -0.031088 4 H 0.341207 -0.031087 -0.031088 0.432690 Mulliken atomic charges: 1 1 N -0.864848 2 H 0.288285 3 H 0.288284 4 H 0.288278 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 799.2412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3390 Y= 0.0001 Z= -0.0001 Tot= 1.3390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3450 YY= -5.6692 ZZ= -5.6688 XY= -5.0802 XZ= 0.0006 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1173 YY= 3.5585 ZZ= 3.5589 XY= -5.0802 XZ= 0.0006 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 103.3219 YYY= 63.5199 ZZZ= -0.0004 XYY= 34.9719 XXY= 62.0135 XXZ= -0.0024 XZZ= 15.6969 YZZ= 22.5108 YYZ= -0.0029 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.3274 YYYY= -483.3998 ZZZZ= -9.0343 XXXY= -392.0045 XXXZ= 0.0090 YYYX= -249.3034 YYYZ= 0.0134 ZZZX= 0.0012 ZZZY= 0.0016 XXYY= -281.9487 XXZZ= -46.6677 YYZZ= -92.2238 XXYZ= 0.0095 YYXZ= 0.0106 ZZXY= -62.0416 N-N= 1.197685295096D+01 E-N=-1.560078599864D+02 KE= 5.621226536127D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.284861 22.052645 2 O -0.832063 1.832922 3 O -0.466859 1.313961 4 O -0.466843 1.313951 5 O -0.219732 1.592653 6 V 0.085128 1.022127 7 V 0.175940 1.013349 8 V 0.175946 1.013321 9 V 0.722801 2.785991 10 V 0.744912 1.760077 11 V 0.744942 1.760120 12 V 0.865933 2.556816 13 V 0.955442 3.368375 14 V 0.955462 3.368436 15 V 1.205157 2.933723 Total kinetic energy from orbitals= 5.621226536127D+01 ******************************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: NH3_opt_31G Storage needed: 789 in NPA, 970 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 -14.15815 2 N 1 S Val( 2S) 1.43402 -0.53591 3 N 1 S Ryd( 3S) 0.00008 1.18018 4 N 1 px Val( 2p) 1.95519 -0.21347 5 N 1 px Ryd( 3p) 0.00531 0.72078 6 N 1 py Val( 2p) 1.38353 -0.15969 7 N 1 py Ryd( 3p) 0.00177 0.78959 8 N 1 pz Val( 2p) 1.38353 -0.15970 9 N 1 pz Ryd( 3p) 0.00177 0.78958 10 H 2 S Val( 1S) 0.61105 0.16485 11 H 2 S Ryd( 2S) 0.00066 0.53784 12 H 3 S Val( 1S) 0.61105 0.16485 13 H 3 S Ryd( 2S) 0.00066 0.53784 14 H 4 S Val( 1S) 0.61105 0.16483 15 H 4 S Ryd( 2S) 0.00066 0.53786 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.16488 1.99968 6.15628 0.00892 8.16488 H 2 0.38829 0.00000 0.61105 0.00066 0.61171 H 3 0.38829 0.00000 0.61105 0.00066 0.61171 H 4 0.38829 0.00000 0.61105 0.00066 0.61171 ======================================================================= * Total * 0.00000 1.99968 7.98942 0.01090 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9838% of 2) Valence 7.98942 ( 99.8678% of 8) Natural Minimal Basis 9.98910 ( 99.8910% of 10) Natural Rydberg Basis 0.01090 ( 0.1090% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.43)2p( 4.72)3p( 0.01) H 2 1S( 0.61) H 3 1S( 0.61) H 4 1S( 0.61) 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 9.99798 0.00202 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99831 ( 99.979% of 8) ================== ============================ Total Lewis 9.99798 ( 99.980% of 10) ----------------------------------------------------- Valence non-Lewis 0.00004 ( 0.000% of 10) Rydberg non-Lewis 0.00198 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00202 ( 0.020% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99946) BD ( 1) N 1 - H 2 ( 69.44%) 0.8333* N 1 s( 31.14%)p 2.21( 68.86%) -0.0001 -0.5581 -0.0014 -0.1481 -0.0008 0.8160 0.0292 0.0000 0.0000 ( 30.56%) 0.5528* H 2 s(100.00%) -1.0000 0.0002 2. (1.99946) BD ( 1) N 1 - H 3 ( 69.44%) 0.8333* N 1 s( 31.14%)p 2.21( 68.86%) 0.0001 0.5580 0.0014 0.1481 0.0008 0.4080 0.0146 0.7066 0.0253 ( 30.56%) 0.5528* H 3 s(100.00%) 1.0000 -0.0002 3. (1.99946) BD ( 1) N 1 - H 4 ( 69.44%) 0.8333* N 1 s( 31.14%)p 2.21( 68.86%) 0.0001 0.5580 0.0014 0.1480 0.0008 0.4080 0.0146 -0.7067 -0.0253 ( 30.56%) 0.5528* H 4 s(100.00%) 1.0000 -0.0002 4. (1.99968) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99994) LP ( 1) N 1 s( 6.56%)p14.25( 93.44%) 0.0000 0.2560 -0.0062 -0.9653 0.0515 0.0000 0.0000 0.0001 0.0000 6. (0.00000) RY*( 1) N 1 s(100.00%)p 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s( 0.02%)p99.99( 99.98%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00066) RY*( 1) H 2 s(100.00%) 0.0002 1.0000 11. (0.00066) RY*( 1) H 3 s(100.00%) 0.0002 1.0000 12. (0.00066) RY*( 1) H 4 s(100.00%) 0.0002 1.0000 13. (0.00001) BD*( 1) N 1 - H 2 ( 30.56%) 0.5528* N 1 s( 31.14%)p 2.21( 68.86%) ( 69.44%) -0.8333* H 2 s(100.00%) 14. (0.00001) BD*( 1) N 1 - H 3 ( 30.56%) 0.5528* N 1 s( 31.14%)p 2.21( 68.86%) ( 69.44%) -0.8333* H 3 s(100.00%) 15. (0.00001) BD*( 1) N 1 - H 4 ( 30.56%) 0.5528* N 1 s( 31.14%)p 2.21( 68.86%) ( 69.44%) -0.8333* H 4 s(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 90.0 281.5 90.0 280.0 1.5 -- -- -- 2. BD ( 1) N 1 - H 3 31.9 67.9 31.5 70.6 1.5 -- -- -- 3. BD ( 1) N 1 - H 4 148.1 67.9 148.5 70.6 1.5 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 180.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 10. RY*( 1) H 2 0.70 14.70 0.090 4. CR ( 1) N 1 / 11. RY*( 1) H 3 0.70 14.70 0.090 4. CR ( 1) N 1 / 12. RY*( 1) H 4 0.70 14.70 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99946 -0.62591 2. BD ( 1) N 1 - H 3 1.99946 -0.62591 3. BD ( 1) N 1 - H 4 1.99946 -0.62589 4. CR ( 1) N 1 1.99968 -14.15776 10(v),11(v),12(v) 5. LP ( 1) N 1 1.99994 -0.23224 6. RY*( 1) N 1 0.00000 1.17990 7. RY*( 2) N 1 0.00000 0.72330 8. RY*( 3) N 1 0.00000 0.78703 9. RY*( 4) N 1 0.00000 0.78703 10. RY*( 1) H 2 0.00066 0.53771 11. RY*( 1) H 3 0.00066 0.53771 12. RY*( 1) H 4 0.00066 0.53773 13. BD*( 1) N 1 - H 2 0.00001 0.51289 14. BD*( 1) N 1 - H 3 0.00001 0.51288 15. BD*( 1) N 1 - H 4 0.00001 0.51284 ------------------------------- Total Lewis 9.99798 ( 99.9798%) Valence non-Lewis 0.00004 ( 0.0004%) Rydberg non-Lewis 0.00198 ( 0.0198%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP60|SP|RB3LYP|6-31G|H3N1|JT2010|18-Oct-2012|0||# b3lyp /6-31g nosymm pop=(nbo,full) geom=connectivity||NH3_opt_31G||0,1|N,0,- 2.72646957,-3.79398839,0.00002649|H,0,-2.52666441,-4.77987141,-0.00002 048|H,0,-2.52664574,-3.30100655,0.85379969|H,0,-2.52675351,-3.30102671 ,-0.85380571||Version=EM64W-G09RevC.01|HF=-56.5318862|RMSD=1.804e-009| Dipole=0.5267865,0.0000267,-0.0000538|Quadrupole=-5.2915692,2.6456467, 2.6459225,-3.7770351,0.0004506,0.0004605|PG=C01 [X(H3N1)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 22:39:56 2012.