Entering Link 1 = C:\G09W\l1.exe PID= 3320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 11-Oct-2012 ****************************************** %chk=H:\3rd year lab\NH3_6-31G_MOanalysis.chk --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------ NH3_6-31G_MO ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.33979 0.36582 0.00006 H -0.97618 -0.56644 -0.00007 H -0.97617 0.83206 0.80735 H -0.97615 0.83197 -0.80734 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.339789 0.365819 0.000061 2 1 0 -0.976184 -0.566441 -0.000072 3 1 0 -0.976167 0.832057 0.807351 4 1 0 -0.976153 0.831967 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614847 0.000000 4 H 1.000711 1.614691 1.614691 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000037 -0.109086 2 1 0 0.807458 -0.465960 0.254569 3 1 0 -0.807390 -0.466078 0.254569 4 1 0 -0.000068 0.932299 0.254467 --------------------------------------------------------------------- Rotational constants (GHZ): 307.6874455 307.6241638 192.3202634 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883623981 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=1020786. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5570466438 A.U. after 10 cycles Convg = 0.4159D-09 -V/T = 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29886 -0.84775 -0.45686 -0.45680 -0.24824 Alpha virt. eigenvalues -- 0.08522 0.17572 0.17573 0.68006 0.68013 Alpha virt. eigenvalues -- 0.71555 0.88656 0.88659 0.89013 1.12437 Alpha virt. eigenvalues -- 1.42479 1.42487 1.87040 2.09505 2.24264 Alpha virt. eigenvalues -- 2.24274 2.39619 2.39636 2.77417 2.99951 Alpha virt. eigenvalues -- 2.99958 3.25695 3.44655 3.44657 3.93010 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.29886 -0.84775 -0.45686 -0.45680 -0.24824 1 1 N 1S 0.99271 -0.20131 0.00000 0.00001 0.07135 2 2S 0.03472 0.41482 0.00000 -0.00002 -0.15115 3 2PX 0.00000 0.00000 0.48065 -0.00002 0.00000 4 2PY 0.00000 0.00002 0.00002 0.48065 0.00004 5 2PZ 0.00140 0.10273 0.00000 -0.00004 0.55947 6 3S 0.00400 0.40842 0.00000 -0.00003 -0.32659 7 3PX 0.00000 0.00000 0.22769 -0.00001 0.00000 8 3PY 0.00000 0.00001 0.00001 0.22773 0.00003 9 3PZ -0.00024 0.04458 0.00000 -0.00002 0.46444 10 4XX -0.00797 -0.00783 0.00000 -0.01231 -0.00322 11 4YY -0.00797 -0.00784 0.00000 0.01232 -0.00322 12 4ZZ -0.00816 -0.01174 0.00000 0.00000 0.03553 13 4XY 0.00000 0.00000 -0.01421 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02852 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02851 0.00000 16 2 H 1S 0.00010 0.14967 0.24614 -0.14208 0.06040 17 2S -0.00045 0.01971 0.17583 -0.10151 0.06141 18 3PX 0.00022 -0.01622 -0.00206 0.00879 -0.00357 19 3PY -0.00013 0.00936 0.00879 0.00810 0.00206 20 3PZ 0.00006 -0.00488 -0.00569 0.00328 0.01610 21 3 H 1S 0.00010 0.14967 -0.24613 -0.14210 0.06040 22 2S -0.00045 0.01971 -0.17582 -0.10153 0.06141 23 3PX -0.00022 0.01622 -0.00206 -0.00879 0.00357 24 3PY -0.00013 0.00937 -0.00879 0.00810 0.00207 25 3PZ 0.00006 -0.00488 0.00569 0.00328 0.01610 26 4 H 1S 0.00010 0.14966 -0.00001 0.28421 0.06038 27 2S -0.00045 0.01971 -0.00001 0.20307 0.06140 28 3PX 0.00000 0.00000 0.01317 0.00000 0.00000 29 3PY 0.00025 -0.01873 0.00000 -0.00714 -0.00413 30 3PZ 0.00006 -0.00487 0.00000 -0.00657 0.01610 6 7 8 9 10 V V V V V Eigenvalues -- 0.08522 0.17572 0.17573 0.68006 0.68013 1 1 N 1S -0.12969 -0.00001 0.00000 0.00002 0.00000 2 2S 0.16854 0.00002 0.00000 0.00003 0.00000 3 2PX 0.00000 0.00003 0.40899 0.00001 -0.35600 4 2PY 0.00007 -0.40900 0.00003 -0.35598 -0.00001 5 2PZ 0.17821 0.00005 0.00000 0.00017 0.00000 6 3S 1.87061 0.00020 0.00000 -0.00024 0.00000 7 3PX 0.00000 0.00008 1.03171 -0.00003 1.16336 8 3PY 0.00015 -1.03156 0.00008 1.16283 0.00003 9 3PZ 0.44289 0.00013 0.00000 -0.00034 0.00000 10 4XX -0.04090 -0.00531 0.00000 0.11853 -0.00002 11 4YY -0.04089 0.00529 0.00000 -0.11847 0.00002 12 4ZZ -0.03406 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00611 0.00003 0.13680 14 4XZ 0.00000 0.00000 0.01505 0.00000 -0.07822 15 4YZ 0.00000 -0.01504 0.00000 -0.07817 0.00000 16 2 H 1S -0.05031 -0.04726 -0.08178 0.38022 -0.65842 17 2S -0.93569 -0.84413 -1.46206 -0.03080 0.05280 18 3PX -0.00735 -0.00324 0.00242 0.02119 0.01910 19 3PY 0.00424 -0.00616 0.00324 0.04353 0.02118 20 3PZ -0.00254 -0.00243 -0.00421 0.00788 -0.01368 21 3 H 1S -0.05031 -0.04726 0.08178 0.38029 0.65838 22 2S -0.93569 -0.84411 1.46207 -0.03080 -0.05280 23 3PX 0.00735 0.00324 0.00242 -0.02119 0.01911 24 3PY 0.00424 -0.00616 -0.00324 0.04352 -0.02119 25 3PZ -0.00254 -0.00243 0.00421 0.00788 0.01368 26 4 H 1S -0.05031 0.09449 0.00000 -0.76014 0.00004 27 2S -0.93573 1.68802 -0.00002 0.06156 0.00000 28 3PX 0.00000 0.00000 0.00802 0.00000 0.05578 29 3PY -0.00848 -0.00055 0.00000 0.00687 0.00000 30 3PZ -0.00254 0.00486 0.00000 -0.01578 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.71555 0.88656 0.88659 0.89013 1.12437 1 1 N 1S -0.01208 -0.00024 0.00000 0.07527 -0.07427 2 2S 0.12656 0.00191 0.00000 -0.56565 -1.55674 3 2PX 0.00000 -0.00007 -0.87752 0.00000 0.00000 4 2PY -0.00016 0.87754 -0.00007 0.00289 -0.00002 5 2PZ -0.96745 0.00018 0.00000 -0.08228 -0.15023 6 3S 0.16518 -0.00267 0.00000 0.76659 4.09559 7 3PX 0.00000 0.00012 1.55042 0.00000 0.00000 8 3PY 0.00033 -1.55038 0.00012 -0.00533 0.00025 9 3PZ 1.13129 0.00038 0.00000 -0.08230 0.69609 10 4XX 0.07766 0.16191 0.00002 0.09682 -0.36609 11 4YY 0.07761 -0.16251 -0.00002 0.09569 -0.36608 12 4ZZ 0.04090 0.00072 0.00000 -0.21508 -0.07293 13 4XY 0.00000 0.00003 -0.18728 0.00000 0.00000 14 4XZ 0.00000 0.00001 0.13031 0.00000 0.00000 15 4YZ -0.00001 -0.13022 0.00001 -0.00040 -0.00005 16 2 H 1S -0.02111 0.23076 0.40343 0.66209 -0.24822 17 2S -0.18542 -0.80290 -1.39375 -0.53165 -0.84181 18 3PX 0.04310 0.08585 0.10866 0.10183 -0.00485 19 3PY -0.02487 -0.00890 -0.08616 -0.05864 0.00280 20 3PZ 0.00400 0.03803 0.06582 -0.01225 0.07615 21 3 H 1S -0.02111 0.23076 -0.40343 0.66209 -0.24822 22 2S -0.18542 -0.80290 1.39375 -0.53166 -0.84181 23 3PX -0.04310 -0.08585 0.10865 -0.10182 0.00485 24 3PY -0.02487 -0.00891 0.08618 -0.05866 0.00280 25 3PZ 0.00400 0.03803 -0.06582 -0.01225 0.07615 26 4 H 1S -0.02126 -0.46795 0.00000 0.66005 -0.24842 27 2S -0.18546 1.61109 0.00000 -0.52369 -0.84163 28 3PX 0.00000 0.00001 -0.04065 -0.00001 0.00000 29 3PY 0.04976 -0.15876 0.00000 0.11671 -0.00558 30 3PZ 0.00399 -0.07592 0.00000 -0.01261 0.07609 16 17 18 19 20 V V V V V Eigenvalues -- 1.42479 1.42487 1.87040 2.09505 2.24264 1 1 N 1S 0.00000 -0.00001 -0.06591 0.00000 0.00000 2 2S 0.00000 -0.00009 -0.62244 0.00000 0.00000 3 2PX -0.02206 0.00000 0.00000 -0.00011 -0.13397 4 2PY 0.00000 -0.02206 -0.00004 0.00000 0.00000 5 2PZ 0.00000 -0.00002 0.00136 0.00000 0.00000 6 3S 0.00000 0.00026 1.90009 0.00000 0.00000 7 3PX -0.15595 0.00000 0.00000 0.00063 0.75182 8 3PY 0.00000 -0.15592 0.00014 0.00000 -0.00002 9 3PZ 0.00000 0.00003 0.63790 0.00000 0.00000 10 4XX -0.00007 0.33850 0.26564 0.00000 0.00009 11 4YY 0.00007 -0.33861 0.26556 0.00000 -0.00009 12 4ZZ 0.00000 0.00005 -0.88593 0.00000 0.00000 13 4XY 0.39110 0.00008 0.00000 -0.00045 -0.44796 14 4XZ 0.53321 -0.00001 0.00000 0.00030 0.20420 15 4YZ 0.00001 0.53339 -0.00006 0.00000 0.00000 16 2 H 1S 0.06741 -0.03895 -0.47388 -0.00046 -0.46841 17 2S 0.02524 -0.01461 -0.27355 -0.00004 -0.04824 18 3PX -0.00634 0.15403 -0.00323 -0.29430 -0.42570 19 3PY 0.15415 0.17165 0.00194 -0.50939 0.02889 20 3PZ 0.24272 -0.14011 -0.23496 0.00027 0.32400 21 3 H 1S -0.06741 -0.03896 -0.47388 0.00046 0.46836 22 2S -0.02524 -0.01461 -0.27355 0.00004 0.04823 23 3PX -0.00630 -0.15405 0.00323 -0.29438 -0.42569 24 3PY -0.15417 0.17161 0.00194 0.50935 -0.02887 25 3PZ -0.24271 -0.14013 -0.23496 -0.00027 -0.32397 26 4 H 1S 0.00000 0.07779 -0.47389 0.00000 0.00005 27 2S 0.00000 0.02909 -0.27353 0.00000 0.00001 28 3PX 0.26061 0.00002 0.00000 0.58799 -0.37717 29 3PY 0.00002 -0.09530 -0.00383 0.00004 0.00001 30 3PZ -0.00001 0.28038 -0.23488 0.00000 -0.00004 21 22 23 24 25 V V V V V Eigenvalues -- 2.24274 2.39619 2.39636 2.77417 2.99951 1 1 N 1S 0.00001 0.00001 0.00000 0.00555 0.00001 2 2S -0.00005 0.00002 0.00000 -0.11039 -0.00023 3 2PX 0.00000 0.00001 -0.18460 0.00000 0.00000 4 2PY -0.13398 -0.18454 -0.00001 -0.00005 0.00672 5 2PZ 0.00001 -0.00002 0.00000 0.13041 -0.00022 6 3S 0.00003 -0.00016 0.00000 0.33024 -0.00020 7 3PX 0.00002 0.00000 -0.02308 0.00000 0.00001 8 3PY 0.75145 -0.02321 0.00000 0.00015 0.41788 9 3PZ -0.00007 -0.00009 0.00000 0.47909 -0.00019 10 4XX -0.38800 -0.36975 0.00007 -0.27965 0.65104 11 4YY 0.38808 0.36997 -0.00007 -0.27999 -0.65098 12 4ZZ -0.00006 -0.00017 0.00000 0.75795 -0.00031 13 4XY -0.00011 -0.00008 -0.42707 0.00000 0.00018 14 4XZ 0.00000 -0.00003 0.62102 0.00000 0.00001 15 4YZ 0.20413 0.62088 0.00003 0.00040 0.60108 16 2 H 1S 0.27035 0.18275 -0.31653 -0.05113 0.01049 17 2S 0.02768 -0.13389 0.23195 -0.11708 0.10433 18 3PX 0.02850 0.15456 0.02476 0.26470 -0.41349 19 3PY -0.39312 0.20343 0.15472 -0.15303 -0.56974 20 3PZ -0.18689 0.29411 -0.50933 -0.56649 0.19402 21 3 H 1S 0.27044 0.18277 0.31652 -0.05113 0.01050 22 2S 0.02769 -0.13391 -0.23194 -0.11708 0.10437 23 3PX -0.02852 -0.15459 0.02479 -0.26467 0.41355 24 3PY -0.39313 0.20340 -0.15473 -0.15307 -0.56960 25 3PZ -0.18695 0.29414 0.50931 -0.56649 0.19408 26 4 H 1S -0.54078 -0.36539 0.00001 -0.05120 -0.02083 27 2S -0.05540 0.26788 -0.00001 -0.11702 -0.20833 28 3PX 0.00000 0.00001 0.29251 -0.00002 -0.00009 29 3PY -0.44242 -0.06456 0.00002 0.30561 0.14561 30 3PZ 0.37402 -0.58804 0.00002 -0.56681 -0.38780 26 27 28 29 30 V V V V V Eigenvalues -- 2.99958 3.25695 3.44655 3.44657 3.93010 1 1 N 1S 0.00000 -0.21032 0.00000 0.00011 -0.43135 2 2S 0.00000 0.83419 0.00000 -0.00059 0.80980 3 2PX -0.00649 0.00000 -0.91830 0.00025 0.00000 4 2PY 0.00000 0.00040 0.00025 0.91806 0.00006 5 2PZ 0.00000 0.39981 0.00000 -0.00025 -0.40145 6 3S 0.00000 2.06661 0.00000 -0.00096 2.57417 7 3PX -0.41778 0.00000 -0.96745 0.00027 0.00000 8 3PY 0.00001 0.00067 0.00027 0.96717 0.00007 9 3PZ 0.00000 0.35933 0.00000 -0.00019 0.16947 10 4XX 0.00016 -0.12663 -0.00044 -0.88040 -1.80305 11 4YY -0.00016 -0.12666 0.00044 0.88089 -1.80241 12 4ZZ 0.00000 -0.78578 0.00000 0.00034 -1.30077 13 4XY -0.75208 0.00000 1.01628 -0.00050 0.00000 14 4XZ -0.60085 0.00000 -0.82951 0.00023 0.00000 15 4YZ 0.00001 0.00053 0.00023 0.82903 0.00006 16 2 H 1S 0.01804 -0.43250 0.95001 0.54817 0.48338 17 2S 0.18041 -0.45873 0.56051 0.32348 -0.38969 18 3PX 0.09269 0.57820 -0.84795 -0.50861 -0.41234 19 3PY 0.41323 -0.33395 0.50855 0.26008 0.23805 20 3PZ 0.33596 0.28296 -0.38007 -0.21948 -0.26092 21 3 H 1S -0.01804 -0.43250 -0.94962 0.54884 0.48338 22 2S -0.18039 -0.45873 -0.56028 0.32387 -0.38969 23 3PX 0.09283 -0.57815 -0.84752 0.50916 0.41230 24 3PY -0.41332 -0.33404 -0.50849 0.26051 0.23811 25 3PZ -0.33592 0.28296 0.37992 -0.21975 -0.26092 26 4 H 1S 0.00000 -0.43309 -0.00038 -1.09645 0.48303 27 2S -0.00002 -0.45922 -0.00023 -0.64679 -0.38965 28 3PX 0.80835 -0.00005 0.03360 -0.00010 0.00003 29 3PY 0.00007 0.66844 0.00040 1.14109 -0.47596 30 3PZ -0.00004 0.28291 0.00015 0.43865 -0.26069 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06218 2 2S -0.11964 0.39225 3 2PX 0.00000 0.00000 0.46204 4 2PY 0.00001 -0.00002 0.00000 0.46205 5 2PZ 0.04126 -0.08380 0.00000 0.00001 0.64713 6 3S -0.20309 0.43784 0.00000 -0.00004 -0.28151 7 3PX 0.00000 0.00000 0.21888 0.00000 0.00000 8 3PY 0.00001 -0.00001 0.00000 0.21891 0.00002 9 3PZ 0.04784 -0.10343 0.00000 0.00002 0.52885 10 4XX -0.01314 -0.00608 0.00000 -0.01184 -0.00523 11 4YY -0.01314 -0.00608 0.00000 0.01184 -0.00524 12 4ZZ -0.00641 -0.02105 0.00000 0.00000 0.03733 13 4XY 0.00000 0.00000 -0.01366 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02741 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02741 0.00000 16 2 H 1S -0.05145 0.10593 0.23662 -0.13657 0.09835 17 2S -0.00007 -0.00224 0.16903 -0.09757 0.07277 18 3PX 0.00646 -0.01236 -0.00198 0.00845 -0.00733 19 3PY -0.00373 0.00713 0.00845 0.00779 0.00423 20 3PZ 0.00438 -0.00891 -0.00547 0.00316 0.01701 21 3 H 1S -0.05145 0.10593 -0.23660 -0.13660 0.09835 22 2S -0.00007 -0.00224 -0.16901 -0.09760 0.07277 23 3PX -0.00646 0.01236 -0.00198 -0.00845 0.00733 24 3PY -0.00373 0.00714 -0.00845 0.00778 0.00423 25 3PZ 0.00438 -0.00891 0.00547 0.00316 0.01701 26 4 H 1S -0.05144 0.10591 -0.00002 0.27322 0.09829 27 2S -0.00007 -0.00224 -0.00001 0.19522 0.07273 28 3PX 0.00000 0.00000 0.01266 0.00000 0.00000 29 3PY 0.00746 -0.01428 0.00000 -0.00686 -0.00846 30 3PZ 0.00438 -0.00891 0.00000 -0.00631 0.01702 6 7 8 9 10 6 3S 0.54697 7 3PX 0.00000 0.10369 8 3PY -0.00003 0.00000 0.10372 9 3PZ -0.26695 0.00000 0.00002 0.43539 10 4XX -0.00436 0.00000 -0.00561 -0.00368 0.00057 11 4YY -0.00436 0.00000 0.00561 -0.00369 -0.00003 12 4ZZ -0.03286 0.00000 0.00000 0.03196 0.00009 13 4XY 0.00000 -0.00647 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01299 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01299 0.00000 -0.00070 16 2 H 1S 0.08282 0.11209 -0.06470 0.06945 0.00076 17 2S -0.02401 0.08007 -0.04623 0.05880 0.00180 18 3PX -0.01092 -0.00094 0.00400 -0.00477 0.00006 19 3PY 0.00630 0.00400 0.00369 0.00275 -0.00036 20 3PZ -0.01450 -0.00259 0.00150 0.01452 -0.00011 21 3 H 1S 0.08282 -0.11208 -0.06472 0.06945 0.00076 22 2S -0.02401 -0.08006 -0.04624 0.05880 0.00180 23 3PX 0.01091 -0.00094 -0.00400 0.00477 -0.00006 24 3PY 0.00630 -0.00400 0.00369 0.00275 -0.00036 25 3PZ -0.01450 0.00259 0.00150 0.01452 -0.00011 26 4 H 1S 0.08279 -0.00001 0.12945 0.06943 -0.00973 27 2S -0.02402 -0.00001 0.09249 0.05878 -0.00570 28 3PX 0.00000 0.00600 0.00000 0.00000 0.00000 29 3PY -0.01260 0.00000 -0.00325 -0.00550 0.00049 30 3PZ -0.01450 0.00000 -0.00299 0.01452 0.00013 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00009 0.00293 13 4XY 0.00000 0.00000 0.00040 14 4XZ 0.00000 0.00000 -0.00081 0.00163 15 4YZ 0.00070 0.00000 0.00000 0.00000 0.00163 16 2 H 1S -0.00624 0.00078 -0.00699 0.01404 -0.00810 17 2S -0.00320 0.00391 -0.00500 0.01003 -0.00579 18 3PX 0.00049 0.00012 0.00006 -0.00012 0.00050 19 3PY 0.00004 -0.00007 -0.00025 0.00050 0.00046 20 3PZ 0.00005 0.00126 0.00016 -0.00032 0.00019 21 3 H 1S -0.00624 0.00078 0.00700 -0.01404 -0.00810 22 2S -0.00320 0.00391 0.00500 -0.01003 -0.00579 23 3PX -0.00049 -0.00012 0.00006 -0.00012 -0.00050 24 3PY 0.00004 -0.00007 0.00025 -0.00050 0.00046 25 3PZ 0.00005 0.00126 -0.00016 0.00032 0.00019 26 4 H 1S 0.00427 0.00077 0.00000 0.00000 0.01621 27 2S 0.00431 0.00391 0.00000 0.00000 0.01158 28 3PX 0.00000 0.00000 -0.00037 0.00075 0.00000 29 3PY 0.00014 0.00014 0.00000 0.00000 -0.00041 30 3PZ -0.00019 0.00126 0.00000 0.00000 -0.00037 16 17 18 19 20 16 2 H 1S 0.21365 17 2S 0.12872 0.09076 18 3PX -0.00880 -0.00359 0.00072 19 3PY 0.00508 0.00207 -0.00021 0.00047 20 3PZ -0.00325 -0.00088 0.00012 -0.00007 0.00065 21 3 H 1S -0.02869 -0.04439 -0.00677 -0.00358 0.00235 22 2S -0.04439 -0.03290 -0.00214 -0.00411 0.00312 23 3PX 0.00677 0.00214 -0.00070 0.00014 -0.00008 24 3PY -0.00358 -0.00411 -0.00014 0.00016 0.00013 25 3PZ 0.00235 0.00312 0.00008 0.00013 0.00052 26 4 H 1S -0.02867 -0.04439 -0.00029 0.00765 0.00235 27 2S -0.04439 -0.03291 0.00249 0.00391 0.00312 28 3PX 0.00648 0.00463 -0.00005 0.00023 -0.00015 29 3PY -0.00408 0.00020 0.00051 -0.00048 0.00000 30 3PZ 0.00235 0.00312 -0.00007 -0.00013 0.00052 21 22 23 24 25 21 3 H 1S 0.21365 22 2S 0.12872 0.09076 23 3PX 0.00880 0.00359 0.00072 24 3PY 0.00508 0.00207 0.00021 0.00047 25 3PZ -0.00325 -0.00088 -0.00012 -0.00007 0.00065 26 4 H 1S -0.02867 -0.04439 0.00029 0.00765 0.00235 27 2S -0.04439 -0.03291 -0.00249 0.00391 0.00312 28 3PX -0.00648 -0.00463 -0.00005 -0.00023 0.00015 29 3PY -0.00408 0.00020 -0.00051 -0.00048 0.00000 30 3PZ 0.00235 0.00312 0.00007 -0.00013 0.00052 26 27 28 29 30 26 4 H 1S 0.21364 27 2S 0.12875 0.09079 28 3PX 0.00000 0.00000 0.00035 29 3PY -0.01016 -0.00414 0.00000 0.00084 30 3PZ -0.00325 -0.00088 0.00000 0.00014 0.00065 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06218 2 2S -0.02659 0.39225 3 2PX 0.00000 0.00000 0.46204 4 2PY 0.00000 0.00000 0.00000 0.46205 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64713 6 3S -0.03491 0.33955 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11366 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11368 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.27463 10 4XX -0.00066 -0.00387 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00387 0.00000 0.00000 0.00000 12 4ZZ -0.00032 -0.01339 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00188 0.02861 0.06402 0.02132 0.01198 17 2S -0.00001 -0.00096 0.02657 0.00885 0.00515 18 3PX -0.00030 0.00331 0.00039 0.00173 0.00117 19 3PY -0.00010 0.00110 0.00173 0.00030 0.00039 20 3PZ -0.00009 0.00107 0.00088 0.00029 0.00144 21 3 H 1S -0.00188 0.02861 0.06401 0.02133 0.01198 22 2S -0.00001 -0.00096 0.02657 0.00886 0.00515 23 3PX -0.00030 0.00331 0.00039 0.00173 0.00117 24 3PY -0.00010 0.00110 0.00173 0.00030 0.00039 25 3PZ -0.00009 0.00107 0.00088 0.00029 0.00144 26 4 H 1S -0.00188 0.02860 0.00000 0.08534 0.01197 27 2S -0.00001 -0.00096 0.00000 0.03543 0.00515 28 3PX 0.00000 0.00000 0.00198 0.00000 0.00000 29 3PY -0.00040 0.00441 0.00000 0.00218 0.00156 30 3PZ -0.00009 0.00107 0.00000 0.00117 0.00144 6 7 8 9 10 6 3S 0.54697 7 3PX 0.00000 0.10369 8 3PY 0.00000 0.00000 0.10372 9 3PZ 0.00000 0.00000 0.00000 0.43539 10 4XX -0.00292 0.00000 0.00000 0.00000 0.00057 11 4YY -0.00292 0.00000 0.00000 0.00000 -0.00001 12 4ZZ -0.02203 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03428 0.05022 0.01673 0.01401 0.00030 17 2S -0.01706 0.03455 0.01151 0.01143 0.00078 18 3PX 0.00189 -0.00004 0.00047 0.00044 -0.00001 19 3PY 0.00063 0.00047 0.00066 0.00015 -0.00010 20 3PZ 0.00113 0.00024 0.00008 0.00298 0.00002 21 3 H 1S 0.03428 0.05021 0.01674 0.01401 0.00030 22 2S -0.01706 0.03454 0.01151 0.01143 0.00078 23 3PX 0.00189 -0.00004 0.00047 0.00044 -0.00001 24 3PY 0.00063 0.00047 0.00066 0.00015 -0.00010 25 3PZ 0.00113 0.00024 0.00008 0.00298 0.00002 26 4 H 1S 0.03427 0.00000 0.06696 0.01400 -0.00146 27 2S -0.01707 0.00000 0.04608 0.01142 -0.00219 28 3PX 0.00000 0.00148 0.00000 0.00000 0.00000 29 3PY 0.00252 0.00000 0.00008 0.00058 -0.00007 30 3PZ 0.00113 0.00000 0.00032 0.00298 -0.00001 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00003 0.00293 13 4XY 0.00000 0.00000 0.00040 14 4XZ 0.00000 0.00000 0.00000 0.00163 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00163 16 2 H 1S -0.00144 0.00016 0.00171 0.00267 0.00089 17 2S -0.00128 0.00154 0.00024 0.00038 0.00013 18 3PX -0.00012 -0.00002 0.00001 0.00002 0.00008 19 3PY 0.00000 -0.00001 -0.00002 0.00008 0.00002 20 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 21 3 H 1S -0.00144 0.00016 0.00171 0.00267 0.00089 22 2S -0.00128 0.00154 0.00024 0.00038 0.00013 23 3PX -0.00012 -0.00002 0.00001 0.00002 0.00008 24 3PY 0.00000 -0.00001 -0.00002 0.00008 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S 0.00203 0.00015 0.00000 0.00000 0.00356 27 2S 0.00193 0.00154 0.00000 0.00000 0.00050 28 3PX 0.00000 0.00000 -0.00013 0.00010 0.00000 29 3PY -0.00004 -0.00003 0.00000 0.00000 0.00010 30 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00007 16 17 18 19 20 16 2 H 1S 0.21365 17 2S 0.08474 0.09076 18 3PX 0.00000 0.00000 0.00072 19 3PY 0.00000 0.00000 0.00000 0.00047 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 21 3 H 1S -0.00102 -0.00861 0.00029 0.00000 0.00000 22 2S -0.00861 -0.01552 0.00026 0.00000 0.00000 23 3PX 0.00029 0.00026 0.00004 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00102 -0.00861 0.00001 0.00028 0.00000 27 2S -0.00861 -0.01553 -0.00015 0.00041 0.00000 28 3PX 0.00014 0.00028 0.00000 0.00001 0.00000 29 3PY 0.00015 -0.00002 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21365 22 2S 0.08474 0.09076 23 3PX 0.00000 0.00000 0.00072 24 3PY 0.00000 0.00000 0.00000 0.00047 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 26 4 H 1S -0.00102 -0.00861 0.00001 0.00028 0.00000 27 2S -0.00861 -0.01553 -0.00015 0.00041 0.00000 28 3PX 0.00014 0.00028 0.00000 0.00001 0.00000 29 3PY 0.00015 -0.00002 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21364 27 2S 0.08475 0.09079 28 3PX 0.00000 0.00000 0.00035 29 3PY 0.00000 0.00000 0.00000 0.00084 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 Gross orbital populations: 1 1 1 N 1S 1.99191 2 2S 0.78347 3 2PX 0.76485 4 2PY 0.76484 5 2PZ 0.98215 6 3S 0.88632 7 3PX 0.38968 8 3PY 0.38974 9 3PZ 0.79700 10 4XX -0.00859 11 4YY -0.00859 12 4ZZ -0.02752 13 4XY 0.00421 14 4XZ 0.00792 15 4YZ 0.00792 16 2 H 1S 0.52327 17 2S 0.20955 18 3PX 0.01020 19 3PY 0.00648 20 3PZ 0.00872 21 3 H 1S 0.52327 22 2S 0.20955 23 3PX 0.01020 24 3PY 0.00648 25 3PZ 0.00872 26 4 H 1S 0.52325 27 2S 0.20960 28 3PX 0.00463 29 3PY 0.01205 30 3PZ 0.00872 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.682029 0.347765 0.347765 0.347751 2 H 0.347765 0.475723 -0.032625 -0.032641 3 H 0.347765 -0.032625 0.475723 -0.032641 4 H 0.347751 -0.032641 -0.032641 0.475777 Mulliken atomic charges: 1 1 N -0.725310 2 H 0.241778 3 H 0.241778 4 H 0.241754 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): = 25.8208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 1.7558 Tot= 1.7558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0649 YY= -6.0658 ZZ= -8.7417 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8926 YY= 0.8917 ZZ= -1.7843 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.7771 ZZZ= 1.5624 XYY= -0.0002 XXY= -0.7767 XXZ= 0.8102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8100 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4043 YYYY= -9.4048 ZZZZ= -9.4500 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.2869 ZZZX= 0.0000 ZZZY= -0.0002 XXYY= -3.1351 XXZZ= -3.2110 YYZZ= -3.2111 XXYZ= -0.2871 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.208836239815D+01 E-N=-1.561029359696D+02 KE= 5.611482911080D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.298865 21.959252 2 O -0.847751 1.824597 3 O -0.456862 1.324794 4 O -0.456803 1.324778 5 O -0.248240 1.623993 6 V 0.085218 1.015482 7 V 0.175718 1.030691 8 V 0.175735 1.030615 9 V 0.680064 1.653835 10 V 0.680133 1.653861 11 V 0.715552 2.705724 12 V 0.886556 2.911662 13 V 0.886587 2.911749 14 V 0.890134 2.585836 15 V 1.124366 2.057362 16 V 1.424794 2.425307 17 V 1.424870 2.425378 18 V 1.870404 2.917175 19 V 2.095049 2.928734 20 V 2.242645 3.238635 21 V 2.242740 3.238791 22 V 2.396191 3.459807 23 V 2.396356 3.460055 24 V 2.774172 3.713403 25 V 2.999513 3.976117 26 V 2.999584 3.976211 27 V 3.256954 5.950962 28 V 3.446554 5.478921 29 V 3.446571 5.478538 30 V 3.930104 8.733627 Total kinetic energy from orbitals= 5.611482911080D+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_6-31G_MO Storage needed: 2904 in NPA, 3721 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99981 -14.15846 2 N 1 S Val( 2S) 1.50488 -0.56157 3 N 1 S Ryd( 3S) 0.00040 1.20817 4 N 1 S Ryd( 4S) 0.00000 3.73509 5 N 1 px Val( 2p) 1.37428 -0.15680 6 N 1 px Ryd( 3p) 0.00176 0.77501 7 N 1 py Val( 2p) 1.37429 -0.15682 8 N 1 py Ryd( 3p) 0.00176 0.77498 9 N 1 pz Val( 2p) 1.85637 -0.21292 10 N 1 pz Ryd( 3p) 0.00581 0.73160 11 N 1 dxy Ryd( 3d) 0.00017 2.46663 12 N 1 dxz Ryd( 3d) 0.00148 2.27467 13 N 1 dyz Ryd( 3d) 0.00148 2.27433 14 N 1 dx2y2 Ryd( 3d) 0.00017 2.46694 15 N 1 dz2 Ryd( 3d) 0.00182 2.11976 16 H 2 S Val( 1S) 0.62289 0.15612 17 H 2 S Ryd( 2S) 0.00080 0.56422 18 H 2 px Ryd( 2p) 0.00047 2.82360 19 H 2 py Ryd( 2p) 0.00037 2.50292 20 H 2 pz Ryd( 2p) 0.00065 2.40569 21 H 3 S Val( 1S) 0.62289 0.15612 22 H 3 S Ryd( 2S) 0.00080 0.56422 23 H 3 px Ryd( 2p) 0.00047 2.82351 24 H 3 py Ryd( 2p) 0.00037 2.50300 25 H 3 pz Ryd( 2p) 0.00065 2.40569 26 H 4 S Val( 1S) 0.62290 0.15605 27 H 4 S Ryd( 2S) 0.00080 0.56429 28 H 4 px Ryd( 2p) 0.00032 2.34281 29 H 4 py Ryd( 2p) 0.00052 2.98365 30 H 4 pz Ryd( 2p) 0.00065 2.40555 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12446 1.99981 6.10982 0.01483 8.12446 H 2 0.37482 0.00000 0.62289 0.00229 0.62518 H 3 0.37482 0.00000 0.62289 0.00229 0.62518 H 4 0.37482 0.00000 0.62290 0.00229 0.62518 ======================================================================= * Total * 0.00000 1.99981 7.97849 0.02169 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9906% of 2) Valence 7.97849 ( 99.7312% of 8) Natural Minimal Basis 9.97831 ( 99.7831% of 10) Natural Rydberg Basis 0.02169 ( 0.2169% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.50)2p( 4.60)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) 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 9.99471 0.00529 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.991% of 2) Valence Lewis 7.99490 ( 99.936% of 8) ================== ============================ Total Lewis 9.99471 ( 99.947% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00528 ( 0.053% of 10) ================== ============================ Total non-Lewis 0.00529 ( 0.053% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99914) BD ( 1) N 1 - H 2 ( 68.82%) 0.8296* N 1 s( 26.18%)p 2.82( 73.74%)d 0.00( 0.08%) 0.0001 0.5116 0.0052 0.0000 0.7063 0.0253 -0.4076 -0.0146 0.2676 -0.0030 -0.0078 0.0231 -0.0134 0.0045 -0.0004 ( 31.18%) 0.5584* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0001 -0.0247 0.0142 -0.0064 2. (1.99914) BD ( 1) N 1 - H 3 ( 68.82%) 0.8296* N 1 s( 26.18%)p 2.82( 73.74%)d 0.00( 0.08%) 0.0001 0.5116 0.0052 0.0000 -0.7062 -0.0253 -0.4077 -0.0146 0.2676 -0.0030 0.0078 -0.0231 -0.0134 0.0045 -0.0004 ( 31.18%) 0.5584* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0001 0.0247 0.0142 -0.0064 3. (1.99914) BD ( 1) N 1 - H 4 ( 68.82%) 0.8296* N 1 s( 26.17%)p 2.82( 73.75%)d 0.00( 0.08%) 0.0001 0.5115 0.0052 0.0000 -0.0001 0.0000 0.8155 0.0292 0.2674 -0.0030 0.0000 0.0000 0.0267 -0.0090 -0.0004 ( 31.18%) 0.5584* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0001 0.0000 -0.0285 -0.0064 4. (1.99981) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99747) LP ( 1) N 1 s( 21.43%)p 3.66( 78.48%)d 0.00( 0.09%) 0.0001 0.4628 -0.0119 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.8842 0.0538 0.0000 0.0000 0.0000 0.0000 -0.0301 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.04%)p99.99( 99.96%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 3.26( 0.07%)d99.99( 99.91%) 16. (0.00099) RY*( 1) H 2 s( 66.08%)p 0.51( 33.92%) 0.0037 0.8129 0.0037 -0.0024 0.5824 17. (0.00045) RY*( 2) H 2 s( 33.06%)p 2.02( 66.94%) -0.0008 0.5750 0.1318 -0.0778 -0.8037 18. (0.00032) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 0.5001 0.8660 -0.0011 19. (0.00000) RY*( 4) H 2 s( 0.94%)p99.99( 99.06%) 20. (0.00099) RY*( 1) H 3 s( 66.08%)p 0.51( 33.92%) 0.0037 0.8129 -0.0037 -0.0024 0.5824 21. (0.00045) RY*( 2) H 3 s( 33.06%)p 2.02( 66.94%) -0.0008 0.5750 -0.1318 -0.0778 -0.8037 22. (0.00032) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 -0.5002 0.8659 -0.0011 23. (0.00000) RY*( 4) H 3 s( 0.94%)p99.99( 99.06%) 24. (0.00099) RY*( 1) H 4 s( 66.11%)p 0.51( 33.89%) 0.0037 0.8131 0.0000 0.0045 0.5821 25. (0.00045) RY*( 2) H 4 s( 33.03%)p 2.03( 66.97%) -0.0008 0.5747 0.0000 0.1529 -0.8039 26. (0.00032) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0001 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.94%)p99.99( 99.06%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.18%) 0.5584* N 1 s( 26.18%)p 2.82( 73.74%)d 0.00( 0.08%) ( 68.82%) -0.8296* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.18%) 0.5584* N 1 s( 26.18%)p 2.82( 73.74%)d 0.00( 0.08%) ( 68.82%) -0.8296* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.18%) 0.5584* N 1 s( 26.17%)p 2.82( 73.75%)d 0.00( 0.08%) ( 68.82%) -0.8296* H 4 s( 99.91%)p 0.00( 0.09%) 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 68.7 330.0 72.6 330.0 3.9 -- -- -- 2. BD ( 1) N 1 - H 3 68.7 210.0 72.6 210.0 3.9 -- -- -- 3. BD ( 1) N 1 - H 4 68.7 90.0 72.6 90.0 3.9 -- -- -- 5. LP ( 1) N 1 -- -- 180.0 0.0 -- -- -- -- 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 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.00 1.53 0.035 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.69 2.03 0.033 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.00 1.53 0.035 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.69 2.03 0.033 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.00 1.53 0.035 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.69 2.03 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99914 -0.61458 2. BD ( 1) N 1 - H 3 1.99914 -0.61458 3. BD ( 1) N 1 - H 4 1.99914 -0.61452 4. CR ( 1) N 1 1.99981 -14.15808 5. LP ( 1) N 1 1.99747 -0.30056 16(v),20(v),24(v),25(v) 17(v),21(v) 6. RY*( 1) N 1 0.00000 1.20785 7. RY*( 2) N 1 0.00000 3.73509 8. RY*( 3) N 1 0.00000 0.77250 9. RY*( 4) N 1 0.00000 0.77247 10. RY*( 5) N 1 0.00000 0.73443 11. RY*( 6) N 1 0.00000 2.46437 12. RY*( 7) N 1 0.00000 2.27112 13. RY*( 8) N 1 0.00000 2.27056 14. RY*( 9) N 1 0.00000 2.46489 15. RY*( 10) N 1 0.00000 2.12074 16. RY*( 1) H 2 0.00099 1.23021 17. RY*( 2) H 2 0.00045 1.73160 18. RY*( 3) H 2 0.00032 2.34283 19. RY*( 4) H 2 0.00000 2.98286 20. RY*( 1) H 3 0.00099 1.23021 21. RY*( 2) H 3 0.00045 1.73160 22. RY*( 3) H 3 0.00032 2.34283 23. RY*( 4) H 3 0.00000 2.98286 24. RY*( 1) H 4 0.00099 1.22968 25. RY*( 2) H 4 0.00045 1.73212 26. RY*( 3) H 4 0.00032 2.34281 27. RY*( 4) H 4 0.00000 2.98277 28. BD*( 1) N 1 - H 2 0.00000 0.52136 29. BD*( 1) N 1 - H 3 0.00000 0.52136 30. BD*( 1) N 1 - H 4 0.00000 0.52124 ------------------------------- Total Lewis 9.99471 ( 99.9471%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00528 ( 0.0528%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP74|SP|RB3LYP|6-31G(d,p)|H3N1|HR610|11-Oct-2012|0||# b 3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NH3_6-31G_MO||0,1|N, 0,-1.33978916,0.36581852,0.00006113|H,0,-0.97618392,-0.56644132,-0.000 07228|H,0,-0.97616685,0.83205735,0.80735128|H,0,-0.976153,0.83196744,- 0.80734013||Version=EM64W-G09RevC.01|State=1-A|HF=-56.5570466|RMSD=4.1 59e-010|Dipole=0.6907754,0.0000283,-0.0000636|Quadrupole=-1.3265637,0. 6634464,0.6631173,0.0000564,-0.0000555,0.0002849|PG=C01 [X(H3N1)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 11 13:06:26 2012.