Entering Link 1 = C:\G09W\l1.exe PID= 2640. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 12-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\nh3\nh3_mo.chk ---------------------------------------------------------- # b3lyp/6-31g(d,p) 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=6,7=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 Optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -2.32892 -5.11038 0. H -1.9956 -6.05319 0. H -1.99558 -4.63897 0.8165 H -1.99558 -4.63897 -0.8165 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.328918 -5.110375 0.000000 2 1 0 -1.995596 -6.053188 0.000000 3 1 0 -1.995579 -4.638975 0.816497 4 1 0 -1.995579 -4.638975 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 311.9520801 311.9518750 188.0456685 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848820096 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. 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5566413620 A.U. after 10 cycles Convg = 0.5201D-09 -V/T = 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 1 1 N 1S 0.99270 -0.20210 0.00000 0.00000 0.06602 2 2S 0.03471 0.41624 0.00000 0.00000 -0.14016 3 2PX 0.00130 0.09535 0.00000 0.00001 0.56513 4 2PY 0.00000 0.00000 0.00000 0.47990 -0.00001 5 2PZ 0.00000 0.00000 0.47990 0.00000 0.00000 6 3S 0.00407 0.41059 0.00000 0.00000 -0.30190 7 3PX -0.00023 0.04157 0.00000 0.00000 0.47463 8 3PY 0.00000 0.00000 0.00000 0.22698 -0.00001 9 3PZ 0.00000 0.00000 0.22698 0.00000 0.00000 10 4XX -0.00820 -0.01280 0.00000 0.00000 0.03300 11 4YY -0.00800 -0.00736 0.00000 -0.01253 -0.00336 12 4ZZ -0.00800 -0.00736 0.00000 0.01253 -0.00336 13 4XY 0.00000 0.00000 0.00000 0.02648 0.00000 14 4XZ 0.00000 0.00000 0.02648 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01447 0.00000 0.00000 16 2 H 1S 0.00012 0.14915 0.00000 -0.28493 0.05605 17 2S -0.00047 0.02004 0.00000 -0.19990 0.05670 18 3PX 0.00005 -0.00446 0.00000 0.00622 0.01644 19 3PY -0.00023 0.01871 0.00000 -0.00770 0.00401 20 3PZ 0.00000 0.00000 0.01294 0.00000 0.00000 21 3 H 1S 0.00012 0.14915 0.24676 0.14247 0.05605 22 2S -0.00047 0.02004 0.17312 0.09995 0.05670 23 3PX 0.00005 -0.00446 -0.00539 -0.00311 0.01644 24 3PY 0.00012 -0.00935 -0.00894 0.00778 -0.00200 25 3PZ 0.00020 -0.01620 -0.00254 -0.00894 -0.00347 26 4 H 1S 0.00012 0.14915 -0.24676 0.14247 0.05605 27 2S -0.00047 0.02004 -0.17312 0.09995 0.05670 28 3PX 0.00005 -0.00446 0.00539 -0.00311 0.01644 29 3PY 0.00012 -0.00935 0.00894 0.00778 -0.00200 30 3PZ -0.00020 0.01620 -0.00254 0.00894 0.00347 6 7 8 9 10 V V V V V Eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 1 1 N 1S -0.13160 0.00000 0.00000 0.00000 0.00000 2 2S 0.17383 0.00000 0.00000 0.00000 0.00000 3 2PX 0.16578 0.00000 0.00000 0.00000 -0.00001 4 2PY 0.00000 0.00000 0.40686 0.00000 -0.36035 5 2PZ 0.00000 -0.40686 0.00000 -0.36035 0.00000 6 3S 1.87732 0.00000 -0.00001 0.00000 0.00000 7 3PX 0.40809 0.00000 0.00001 0.00000 0.00002 8 3PY 0.00000 0.00000 1.04354 0.00000 1.19251 9 3PZ 0.00000 -1.04354 0.00000 1.19251 0.00000 10 4XX -0.03528 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04051 0.00000 0.00508 0.00000 0.12194 12 4ZZ -0.04051 0.00000 -0.00508 0.00000 -0.12194 13 4XY 0.00000 0.00000 0.01449 0.00000 -0.07206 14 4XZ 0.00000 -0.01449 0.00000 -0.07206 0.00000 15 4YZ 0.00000 0.00587 0.00000 -0.14080 0.00000 16 2 H 1S -0.05296 0.00000 0.09154 0.00000 0.75819 17 2S -0.93593 0.00000 1.69400 0.00000 -0.02748 18 3PX -0.00208 0.00000 0.00467 0.00000 0.01522 19 3PY 0.00876 0.00000 0.00028 0.00000 0.00801 20 3PZ 0.00000 -0.00836 0.00000 0.06002 0.00000 21 3 H 1S -0.05297 0.07928 -0.04577 -0.65662 -0.37910 22 2S -0.93594 1.46704 -0.84699 0.02380 0.01374 23 3PX -0.00208 0.00404 -0.00233 -0.01318 -0.00761 24 3PY -0.00438 0.00350 0.00634 -0.02252 0.04702 25 3PZ -0.00758 -0.00230 -0.00350 0.02102 -0.02252 26 4 H 1S -0.05297 -0.07928 -0.04577 0.65662 -0.37910 27 2S -0.93594 -1.46704 -0.84699 -0.02380 0.01374 28 3PX -0.00208 -0.00404 -0.00233 0.01318 -0.00761 29 3PY -0.00438 -0.00350 0.00634 0.02252 0.04702 30 3PZ 0.00758 -0.00230 0.00350 0.02102 0.02252 11 12 13 14 15 V V V V V Eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 1 1 N 1S -0.01159 0.07974 0.00000 0.00000 -0.06844 2 2S 0.11510 -0.45671 0.00001 0.00000 -1.59671 3 2PX -0.97235 -0.07039 -0.00001 0.00000 -0.14079 4 2PY 0.00001 -0.00002 -0.87583 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.87583 0.00000 6 3S 0.15941 0.50497 -0.00001 0.00000 4.13534 7 3PX 1.11999 -0.11001 0.00002 0.00000 0.62772 8 3PY -0.00001 0.00004 1.55166 0.00000 -0.00001 9 3PZ 0.00000 0.00000 0.00000 1.55166 0.00000 10 4XX 0.03556 -0.20681 0.00001 0.00000 -0.10276 11 4YY 0.07204 0.12307 -0.16874 0.00000 -0.35405 12 4ZZ 0.07204 0.12308 0.16873 0.00000 -0.35405 13 4XY 0.00000 0.00001 0.12224 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.12224 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.19484 0.00000 16 2 H 1S -0.02290 0.67327 -0.46863 0.00000 -0.19679 17 2S -0.17072 -0.48388 1.60828 0.00000 -0.87167 18 3PX 0.00118 -0.01334 -0.07025 0.00000 0.06660 19 3PY -0.04609 -0.11413 0.16262 0.00000 -0.00744 20 3PZ 0.00000 0.00000 0.00000 -0.04014 0.00000 21 3 H 1S -0.02290 0.67329 0.23429 0.40583 -0.19679 22 2S -0.17072 -0.48394 -0.80412 -1.39280 -0.87167 23 3PX 0.00118 -0.01333 0.03513 0.06084 0.06660 24 3PY 0.02304 0.05707 0.01054 0.08780 0.00372 25 3PZ 0.03991 0.09885 0.08779 0.11193 0.00644 26 4 H 1S -0.02290 0.67329 0.23429 -0.40583 -0.19679 27 2S -0.17072 -0.48394 -0.80412 1.39280 -0.87167 28 3PX 0.00118 -0.01333 0.03513 -0.06084 0.06660 29 3PY 0.02304 0.05707 0.01054 -0.08780 0.00372 30 3PZ -0.03991 -0.09885 -0.08779 0.11193 -0.00644 16 17 18 19 20 V V V V V Eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 1 1 N 1S 0.00000 0.00000 -0.06296 0.00000 0.00000 2 2S 0.00000 0.00000 -0.59179 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00651 0.00000 0.00000 4 2PY 0.00000 -0.01900 0.00000 0.00000 0.00000 5 2PZ -0.01900 0.00000 0.00000 0.00000 -0.13708 6 3S 0.00000 0.00000 1.79253 0.00000 0.00000 7 3PX 0.00000 0.00000 0.57914 0.00000 0.00000 8 3PY 0.00000 -0.15774 -0.00001 0.00000 0.00000 9 3PZ -0.15774 0.00000 0.00000 0.00000 0.79392 10 4XX 0.00000 0.00001 -0.89515 0.00000 0.00000 11 4YY 0.00000 0.32100 0.27520 0.00000 0.00000 12 4ZZ 0.00000 -0.32101 0.27519 0.00000 0.00000 13 4XY 0.00000 0.55268 0.00002 0.00000 0.00000 14 4XZ 0.55268 0.00000 0.00000 0.00000 0.21344 15 4YZ -0.37068 0.00000 0.00000 0.00000 0.46957 16 2 H 1S 0.00000 -0.08017 -0.45947 0.00000 0.00000 17 2S 0.00000 -0.03143 -0.24967 0.00000 0.00000 18 3PX 0.00000 -0.29341 -0.24251 0.00000 0.00000 19 3PY 0.00000 -0.08889 0.01409 0.00000 0.00000 20 3PZ 0.24453 0.00000 0.00000 0.58716 -0.38763 21 3 H 1S 0.06943 0.04009 -0.45947 0.00000 -0.49428 22 2S 0.02722 0.01572 -0.24967 0.00000 -0.06568 23 3PX 0.25410 0.14671 -0.24251 0.00001 0.30233 24 3PY -0.14438 0.16117 -0.00704 0.50850 -0.01169 25 3PZ -0.00553 -0.14437 -0.01220 -0.29358 -0.40785 26 4 H 1S -0.06943 0.04009 -0.45947 0.00000 0.49428 27 2S -0.02722 0.01572 -0.24967 0.00000 0.06568 28 3PX -0.25410 0.14671 -0.24251 -0.00001 -0.30233 29 3PY 0.14438 0.16117 -0.00704 -0.50850 0.01169 30 3PZ -0.00553 0.14437 0.01220 -0.29358 -0.40785 21 22 23 24 25 V V V V V Eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 1 1 N 1S 0.00000 0.00000 0.00000 0.00733 0.00000 2 2S 0.00000 0.00000 0.00000 -0.07120 0.00000 3 2PX 0.00000 0.00000 0.00000 0.13538 0.00000 4 2PY -0.13708 -0.18295 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.18295 0.00000 -0.05372 6 3S 0.00000 0.00000 0.00000 0.24741 0.00000 7 3PX 0.00001 0.00000 0.00000 0.44849 0.00000 8 3PY 0.79391 -0.04880 0.00000 -0.00001 0.00000 9 3PZ 0.00000 0.00000 -0.04880 0.00000 -0.46181 10 4XX 0.00001 0.00001 0.00000 0.72763 0.00000 11 4YY -0.40666 -0.35233 0.00000 -0.26233 0.00000 12 4ZZ 0.40666 0.35231 0.00000 -0.26233 0.00000 13 4XY 0.21343 0.62807 0.00000 -0.00002 0.00000 14 4XZ 0.00000 0.00000 0.62808 0.00000 -0.62158 15 4YZ 0.00000 0.00000 0.40681 0.00000 0.71119 16 2 H 1S 0.57075 0.33698 0.00000 -0.02511 0.00000 17 2S 0.07584 -0.27007 0.00000 -0.10653 0.00000 18 3PX -0.34911 0.61243 0.00000 -0.56491 0.00000 19 3PY -0.41459 -0.06785 0.00000 -0.29515 0.00000 20 3PZ 0.00000 0.00000 0.30123 0.00000 0.80760 21 3 H 1S -0.28538 -0.16849 -0.29184 -0.02511 0.03791 22 2S -0.03792 0.13503 0.23389 -0.10654 0.22515 23 3PX 0.17455 -0.30622 -0.53039 -0.56491 0.32724 24 3PY -0.39437 0.20896 -0.15980 0.14759 -0.43661 25 3PZ -0.01168 -0.15981 0.02443 0.25561 0.05138 26 4 H 1S -0.28538 -0.16849 0.29184 -0.02511 -0.03791 27 2S -0.03792 0.13503 -0.23389 -0.10654 -0.22515 28 3PX 0.17455 -0.30622 0.53039 -0.56491 -0.32724 29 3PY -0.39437 0.20896 0.15980 0.14759 0.43661 30 3PZ 0.01168 0.15981 0.02443 -0.25561 0.05138 26 27 28 29 30 V V V V V Eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 1 1 N 1S 0.00000 -0.21549 0.00000 0.00000 -0.42849 2 2S 0.00000 0.85058 0.00000 0.00000 0.79983 3 2PX 0.00000 0.36289 0.00000 0.00001 -0.37637 4 2PY 0.05372 0.00000 0.00000 0.92747 0.00000 5 2PZ 0.00000 0.00000 0.92747 0.00000 0.00000 6 3S 0.00000 2.09505 0.00000 0.00000 2.52975 7 3PX 0.00001 0.32369 0.00000 0.00001 0.14880 8 3PY 0.46181 0.00000 0.00000 0.94328 0.00000 9 3PZ 0.00000 0.00000 0.94328 0.00000 0.00000 10 4XX 0.00001 -0.85315 0.00000 0.00002 -1.26003 11 4YY 0.61589 -0.12208 0.00000 -0.93446 -1.82255 12 4ZZ -0.61590 -0.12208 0.00000 0.93444 -1.82255 13 4XY 0.62160 0.00001 0.00000 0.74518 -0.00001 14 4XZ 0.00000 0.00000 0.74521 0.00000 0.00000 15 4YZ 0.00000 0.00000 1.07899 0.00000 0.00000 16 2 H 1S 0.04377 -0.43143 0.00000 1.09144 0.50519 17 2S 0.25999 -0.46149 0.00000 0.63324 -0.38315 18 3PX 0.37787 0.26956 0.00000 -0.40613 -0.25205 19 3PY 0.20069 -0.66939 0.00000 1.14984 0.49756 20 3PZ 0.00000 0.00000 0.02520 0.00000 0.00000 21 3 H 1S -0.02189 -0.43143 -0.94521 -0.54572 0.50519 22 2S -0.12999 -0.46149 -0.54840 -0.31662 -0.38315 23 3PX -0.18894 0.26958 0.35174 0.20308 -0.25206 24 3PY -0.55552 0.33469 0.48698 0.30636 -0.24878 25 3PZ 0.43660 0.57971 0.86868 0.48698 -0.43090 26 4 H 1S -0.02189 -0.43143 0.94521 -0.54572 0.50519 27 2S -0.12999 -0.46149 0.54840 -0.31662 -0.38315 28 3PX -0.18894 0.26958 -0.35174 0.20308 -0.25206 29 3PY -0.55552 0.33469 -0.48698 0.30636 -0.24878 30 3PZ -0.43660 -0.57971 0.86868 -0.48698 0.43090 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06133 2 2S -0.11783 0.38821 3 2PX 0.03866 -0.07895 0.65694 4 2PY 0.00000 0.00000 0.00000 0.46060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46060 6 3S -0.19774 0.42672 -0.26292 0.00000 0.00000 7 3PX 0.04541 -0.09847 0.54438 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21785 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21785 10 4XX -0.00675 -0.02047 0.03484 0.00000 0.00000 11 4YY -0.01336 -0.00574 -0.00522 -0.01203 0.00000 12 4ZZ -0.01336 -0.00574 -0.00522 0.01203 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02541 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02541 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01389 16 2 H 1S -0.05266 0.10846 0.09179 -0.27348 0.00000 17 2S -0.00155 0.00076 0.06790 -0.19187 0.00000 18 3PX 0.00407 -0.00832 0.01773 0.00597 0.00000 19 3PY -0.00749 0.01444 0.00810 -0.00739 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01242 21 3 H 1S -0.05266 0.10846 0.09179 0.13674 0.23684 22 2S -0.00155 0.00076 0.06791 0.09593 0.16616 23 3PX 0.00407 -0.00832 0.01773 -0.00299 -0.00517 24 3PY 0.00375 -0.00722 -0.00405 0.00747 -0.00858 25 3PZ 0.00649 -0.01250 -0.00701 -0.00858 -0.00244 26 4 H 1S -0.05266 0.10846 0.09179 0.13674 -0.23684 27 2S -0.00155 0.00076 0.06791 0.09593 -0.16616 28 3PX 0.00407 -0.00832 0.01773 -0.00299 0.00517 29 3PY 0.00375 -0.00722 -0.00405 0.00747 0.00858 30 3PZ -0.00649 0.01250 0.00701 0.00858 -0.00244 6 7 8 9 10 6 3S 0.51950 7 3PX -0.25245 0.45400 8 3PY 0.00000 0.00000 0.10304 9 3PZ 0.00000 0.00000 0.00000 0.10304 10 4XX -0.03050 0.03026 0.00000 0.00000 0.00264 11 4YY -0.00408 -0.00380 -0.00569 0.00000 0.00010 12 4ZZ -0.00408 -0.00380 0.00569 0.00000 0.00010 13 4XY 0.00000 0.00000 0.01202 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01202 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00657 0.00000 16 2 H 1S 0.08864 0.06560 -0.12935 0.00000 -0.00012 17 2S -0.01778 0.05549 -0.09075 0.00000 0.00324 18 3PX -0.01359 0.01523 0.00282 0.00000 0.00120 19 3PY 0.01294 0.00536 -0.00350 0.00000 -0.00021 20 3PZ 0.00000 0.00000 0.00000 0.00588 0.00000 21 3 H 1S 0.08864 0.06560 0.06467 0.11202 -0.00012 22 2S -0.01778 0.05549 0.04537 0.07859 0.00324 23 3PX -0.01359 0.01523 -0.00141 -0.00245 0.00120 24 3PY -0.00647 -0.00268 0.00353 -0.00406 0.00011 25 3PZ -0.01121 -0.00464 -0.00406 -0.00115 0.00018 26 4 H 1S 0.08864 0.06560 0.06467 -0.11202 -0.00012 27 2S -0.01778 0.05549 0.04537 -0.07859 0.00324 28 3PX -0.01359 0.01523 -0.00141 0.00245 0.00120 29 3PY -0.00647 -0.00268 0.00353 0.00406 0.00011 30 3PZ 0.01121 0.00464 0.00406 -0.00115 -0.00018 11 12 13 14 15 11 4YY 0.00057 12 4ZZ -0.00006 0.00057 13 4XY -0.00066 0.00066 0.00140 14 4XZ 0.00000 0.00000 0.00000 0.00140 15 4YZ 0.00000 0.00000 0.00000 0.00077 0.00042 16 2 H 1S 0.00457 -0.00971 -0.01509 0.00000 0.00000 17 2S 0.00434 -0.00568 -0.01059 0.00000 0.00000 18 3PX -0.00020 0.00011 0.00033 0.00000 0.00000 19 3PY -0.00011 -0.00049 -0.00041 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00069 0.00037 21 3 H 1S -0.00614 0.00100 0.00754 0.01307 0.00714 22 2S -0.00317 0.00184 0.00529 0.00917 0.00501 23 3PX 0.00003 -0.00012 -0.00016 -0.00029 -0.00016 24 3PY -0.00005 0.00034 0.00041 -0.00047 -0.00026 25 3PZ 0.00048 0.00003 -0.00047 -0.00013 -0.00007 26 4 H 1S -0.00614 0.00100 0.00754 -0.01307 -0.00714 27 2S -0.00317 0.00184 0.00529 -0.00917 -0.00501 28 3PX 0.00003 -0.00012 -0.00016 0.00029 0.00016 29 3PY -0.00005 0.00034 0.00041 0.00047 0.00026 30 3PZ -0.00048 -0.00003 0.00047 -0.00013 -0.00007 16 17 18 19 20 16 2 H 1S 0.21315 17 2S 0.12625 0.08716 18 3PX -0.00303 -0.00080 0.00066 19 3PY 0.01042 0.00428 -0.00013 0.00085 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.03041 -0.04462 0.00228 0.00384 0.00639 22 2S -0.04462 -0.03273 0.00293 -0.00034 0.00448 23 3PX 0.00228 0.00293 0.00054 0.00001 -0.00014 24 3PY -0.00745 -0.00371 0.00011 -0.00049 -0.00023 25 3PZ -0.00013 0.00253 -0.00008 -0.00050 -0.00007 26 4 H 1S -0.03041 -0.04462 0.00228 0.00384 -0.00639 27 2S -0.04462 -0.03273 0.00293 -0.00034 -0.00448 28 3PX 0.00228 0.00293 0.00054 0.00001 0.00014 29 3PY -0.00745 -0.00371 0.00011 -0.00049 0.00023 30 3PZ 0.00013 -0.00253 0.00008 0.00050 -0.00007 21 22 23 24 25 21 3 H 1S 0.21315 22 2S 0.12625 0.08716 23 3PX -0.00304 -0.00080 0.00066 24 3PY -0.00521 -0.00214 0.00007 0.00046 25 3PZ -0.00902 -0.00371 0.00011 0.00022 0.00072 26 4 H 1S -0.03041 -0.04462 0.00228 0.00361 -0.00652 27 2S -0.04462 -0.03273 0.00293 0.00405 -0.00195 28 3PX 0.00228 0.00293 0.00054 -0.00013 0.00006 29 3PY 0.00361 0.00405 -0.00013 0.00014 0.00013 30 3PZ 0.00652 0.00195 -0.00006 -0.00013 -0.00070 26 27 28 29 30 26 4 H 1S 0.21315 27 2S 0.12625 0.08716 28 3PX -0.00304 -0.00080 0.00066 29 3PY -0.00521 -0.00214 0.00007 0.00046 30 3PZ 0.00902 0.00371 -0.00011 -0.00022 0.00072 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06133 2 2S -0.02618 0.38821 3 2PX 0.00000 0.00000 0.65694 4 2PY 0.00000 0.00000 0.00000 0.46060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46060 6 3S -0.03399 0.33092 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.28269 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11313 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11313 10 4XX -0.00034 -0.01302 0.00000 0.00000 0.00000 11 4YY -0.00067 -0.00365 0.00000 0.00000 0.00000 12 4ZZ -0.00067 -0.00365 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 -0.00193 0.02934 0.01027 0.08656 0.00000 17 2S -0.00013 0.00033 0.00441 0.03524 0.00000 18 3PX -0.00008 0.00092 0.00171 0.00103 0.00000 19 3PY -0.00041 0.00452 0.00139 0.00243 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00195 21 3 H 1S -0.00193 0.02934 0.01027 0.02164 0.06492 22 2S -0.00013 0.00033 0.00441 0.00881 0.02643 23 3PX -0.00008 0.00092 0.00171 0.00026 0.00077 24 3PY -0.00010 0.00113 0.00035 0.00026 0.00180 25 3PZ -0.00031 0.00339 0.00104 0.00180 0.00051 26 4 H 1S -0.00193 0.02934 0.01027 0.02164 0.06492 27 2S -0.00013 0.00033 0.00441 0.00881 0.02643 28 3PX -0.00008 0.00092 0.00171 0.00026 0.00077 29 3PY -0.00010 0.00113 0.00035 0.00026 0.00180 30 3PZ -0.00031 0.00339 0.00104 0.00180 0.00051 6 7 8 9 10 6 3S 0.51950 7 3PX 0.00000 0.45400 8 3PY 0.00000 0.00000 0.10304 9 3PZ 0.00000 0.00000 0.00000 0.10304 10 4XX -0.02044 0.00000 0.00000 0.00000 0.00264 11 4YY -0.00273 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00273 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 0.03672 0.01214 0.06772 0.00000 -0.00002 17 2S -0.01264 0.00989 0.04574 0.00000 0.00127 18 3PX 0.00097 0.00323 0.00028 0.00000 0.00008 19 3PY 0.00262 0.00053 0.00011 0.00000 -0.00005 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03672 0.01214 0.01693 0.05079 -0.00002 22 2S -0.01264 0.00989 0.01143 0.03430 0.00127 23 3PX 0.00097 0.00322 0.00007 0.00021 0.00008 24 3PY 0.00065 0.00013 0.00063 0.00049 -0.00001 25 3PZ 0.00196 0.00040 0.00049 -0.00004 -0.00003 26 4 H 1S 0.03672 0.01214 0.01693 0.05079 -0.00002 27 2S -0.01264 0.00989 0.01143 0.03430 0.00127 28 3PX 0.00097 0.00322 0.00007 0.00021 0.00008 29 3PY 0.00065 0.00013 0.00063 0.00049 -0.00001 30 3PZ 0.00196 0.00040 0.00049 -0.00004 -0.00003 11 12 13 14 15 11 4YY 0.00057 12 4ZZ -0.00002 0.00057 13 4XY 0.00000 0.00000 0.00140 14 4XZ 0.00000 0.00000 0.00000 0.00140 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00042 16 2 H 1S 0.00221 -0.00146 0.00308 0.00000 0.00000 17 2S 0.00196 -0.00218 0.00043 0.00000 0.00000 18 3PX 0.00005 -0.00001 -0.00007 0.00000 0.00000 19 3PY -0.00003 -0.00007 0.00010 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00008 -0.00013 21 3 H 1S -0.00143 0.00040 0.00077 0.00231 0.00179 22 2S -0.00127 0.00080 0.00011 0.00032 0.00025 23 3PX 0.00000 0.00003 -0.00002 -0.00005 0.00002 24 3PY 0.00000 -0.00010 0.00001 0.00007 -0.00002 25 3PZ -0.00012 -0.00001 0.00007 0.00002 0.00002 26 4 H 1S -0.00143 0.00040 0.00077 0.00231 0.00179 27 2S -0.00127 0.00080 0.00011 0.00032 0.00025 28 3PX 0.00000 0.00003 -0.00002 -0.00005 0.00002 29 3PY 0.00000 -0.00010 0.00001 0.00007 -0.00002 30 3PZ -0.00012 -0.00001 0.00007 0.00002 0.00002 16 17 18 19 20 16 2 H 1S 0.21315 17 2S 0.08311 0.08716 18 3PX 0.00000 0.00000 0.00066 19 3PY 0.00000 0.00000 0.00000 0.00085 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.00101 -0.00842 0.00000 0.00013 0.00013 22 2S -0.00842 -0.01519 0.00000 -0.00003 0.00027 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00025 0.00038 0.00000 0.00002 0.00001 25 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 26 4 H 1S -0.00101 -0.00842 0.00000 0.00013 0.00013 27 2S -0.00842 -0.01519 0.00000 -0.00003 0.00027 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00025 0.00038 0.00000 0.00002 0.00001 30 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21315 22 2S 0.08311 0.08716 23 3PX 0.00000 0.00000 0.00066 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 26 4 H 1S -0.00101 -0.00842 0.00000 0.00000 0.00026 27 2S -0.00842 -0.01519 0.00000 0.00000 0.00023 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00026 0.00023 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21315 27 2S 0.08311 0.08716 28 3PX 0.00000 0.00000 0.00066 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 Gross orbital populations: 1 1 1 N 1S 1.99184 2 2S 0.77795 3 2PX 0.99296 4 2PY 0.76453 5 2PZ 0.76453 6 3S 0.87352 7 3PX 0.81404 8 3PY 0.38911 9 3PZ 0.38911 10 4XX -0.02726 11 4YY -0.00795 12 4ZZ -0.00795 13 4XY 0.00683 14 4XZ 0.00683 15 4YZ 0.00440 16 2 H 1S 0.52253 17 2S 0.20783 18 3PX 0.00876 19 3PY 0.01224 20 3PZ 0.00448 21 3 H 1S 0.52253 22 2S 0.20783 23 3PX 0.00876 24 3PY 0.00642 25 3PZ 0.01030 26 4 H 1S 0.52253 27 2S 0.20783 28 3PX 0.00876 29 3PY 0.00642 30 3PZ 0.01030 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677944 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken atomic charges: 1 1 N -0.732468 2 H 0.244156 3 H 0.244156 4 H 0.244156 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): = 1141.2755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6447 Y= 0.0000 Z= 0.0000 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1401 YY= -5.9779 ZZ= -5.9781 XY= -8.4050 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7747 YY= 3.3875 ZZ= 3.3872 XY= -8.4050 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.8708 YYY= 90.8203 ZZZ= 0.0000 XYY= 57.0452 XXY= 82.4816 XXZ= 0.0000 XZZ= 14.0929 YZZ= 31.3797 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.7284 YYYY= -929.1023 ZZZZ= -9.3201 XXXY= -433.7207 XXXZ= 0.0000 YYYX= -433.9885 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -457.8498 XXZZ= -36.3390 YYZZ= -167.7063 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -73.5920 N-N= 1.208488200959D+01 E-N=-1.560985960765D+02 KE= 5.610338527306D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.296929 21.959019 2 O -0.843751 1.829392 3 O -0.458704 1.323173 4 O -0.458704 1.323175 5 O -0.242938 1.616933 6 V 0.086375 1.023429 7 V 0.176879 1.023753 8 V 0.176879 1.023752 9 V 0.684444 1.659692 10 V 0.684444 1.659692 11 V 0.716492 2.717183 12 V 0.874509 2.526585 13 V 0.888267 2.917013 14 V 0.888267 2.917014 15 V 1.114177 2.072682 16 V 1.432134 2.431233 17 V 1.432134 2.431233 18 V 1.900501 2.947845 19 V 2.083789 2.915823 20 V 2.220447 3.229441 21 V 2.220448 3.229441 22 V 2.427178 3.475941 23 V 2.427178 3.475940 24 V 2.727331 3.660115 25 V 3.011369 3.992536 26 V 3.011369 3.992535 27 V 3.269870 5.991647 28 V 3.440466 5.485064 29 V 3.440467 5.485063 30 V 3.943525 8.677577 Total kinetic energy from orbitals= 5.610338527306D+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 Optimisation 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 -14.15881 2 N 1 S Val( 2S) 1.49012 -0.55578 3 N 1 S Ryd( 3S) 0.00035 1.18834 4 N 1 S Ryd( 4S) 0.00000 3.74439 5 N 1 px Val( 2p) 1.87546 -0.21248 6 N 1 px Ryd( 3p) 0.00583 0.72904 7 N 1 py Val( 2p) 1.37624 -0.15573 8 N 1 py Ryd( 3p) 0.00178 0.77777 9 N 1 pz Val( 2p) 1.37623 -0.15573 10 N 1 pz Ryd( 3p) 0.00178 0.77777 11 N 1 dxy Ryd( 3d) 0.00129 2.23317 12 N 1 dxz Ryd( 3d) 0.00129 2.23318 13 N 1 dyz Ryd( 3d) 0.00019 2.50382 14 N 1 dx2y2 Ryd( 3d) 0.00128 2.23704 15 N 1 dz2 Ryd( 3d) 0.00055 2.41490 16 H 2 S Val( 1S) 0.62045 0.16039 17 H 2 S Ryd( 2S) 0.00071 0.55950 18 H 2 px Ryd( 2p) 0.00064 2.38691 19 H 2 py Ryd( 2p) 0.00052 3.00069 20 H 2 pz Ryd( 2p) 0.00028 2.35152 21 H 3 S Val( 1S) 0.62045 0.16039 22 H 3 S Ryd( 2S) 0.00071 0.55950 23 H 3 px Ryd( 2p) 0.00064 2.38692 24 H 3 py Ryd( 2p) 0.00034 2.51380 25 H 3 pz Ryd( 2p) 0.00046 2.83839 26 H 4 S Val( 1S) 0.62045 0.16039 27 H 4 S Ryd( 2S) 0.00071 0.55950 28 H 4 px Ryd( 2p) 0.00064 2.38692 29 H 4 py Ryd( 2p) 0.00034 2.51380 30 H 4 pz Ryd( 2p) 0.00046 2.83839 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13220 1.99981 6.11805 0.01434 8.13220 H 2 0.37740 0.00000 0.62045 0.00214 0.62260 H 3 0.37740 0.00000 0.62045 0.00214 0.62260 H 4 0.37740 0.00000 0.62045 0.00214 0.62260 ======================================================================= * Total * 0.00000 1.99981 7.97941 0.02078 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9907% of 2) Valence 7.97941 ( 99.7426% of 8) Natural Minimal Basis 9.97922 ( 99.7922% of 10) Natural Rydberg Basis 0.02078 ( 0.2078% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.63)3p( 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 9.99513 0.00487 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.991% of 2) Valence Lewis 7.99532 ( 99.941% of 8) ================== ============================ Total Lewis 9.99513 ( 99.951% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00486 ( 0.049% of 10) ================== ============================ Total non-Lewis 0.00487 ( 0.049% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99925) BD ( 1) N 1 - H 2 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) -0.0001 -0.5209 -0.0046 0.0000 -0.2489 0.0021 0.8155 0.0294 0.0000 0.0000 0.0250 0.0000 0.0000 0.0066 0.0071 ( 31.06%) 0.5573* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0056 -0.0285 0.0000 2. (1.99925) BD ( 1) N 1 - H 3 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.2489 -0.0021 0.4078 0.0147 0.7063 0.0254 0.0125 0.0216 0.0082 0.0005 0.0051 ( 31.06%) 0.5573* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0056 -0.0143 -0.0247 3. (1.99925) BD ( 1) N 1 - H 4 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.2489 -0.0021 0.4078 0.0147 -0.7063 -0.0254 0.0125 -0.0216 -0.0082 0.0005 0.0051 ( 31.06%) 0.5573* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0056 -0.0143 0.0247 4. (1.99981) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 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. (1.99756) LP ( 1) N 1 s( 18.55%)p 4.39( 81.37%)d 0.00( 0.08%) 0.0001 0.4305 -0.0115 0.0000 -0.9004 0.0539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0246 0.0142 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( 0.04%)p99.99( 99.96%)d 0.01( 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 14. (0.00000) RY*( 9) N 1 s( 0.02%)p 2.59( 0.05%)d99.99( 99.93%) 15. (0.00000) RY*(10) N 1 s( 0.01%)p 1.00( 0.02%)d99.99( 99.97%) 16. (0.00093) RY*( 1) H 2 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.6446 -0.0109 0.0000 17. (0.00041) RY*( 2) H 2 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 -0.7569 -0.1495 0.0000 18. (0.00028) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 19. (0.00000) RY*( 4) H 2 s( 1.18%)p83.82( 98.82%) 20. (0.00093) RY*( 1) H 3 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.6446 0.0054 0.0094 21. (0.00041) RY*( 2) H 3 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 -0.7569 0.0748 0.1295 22. (0.00028) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 -0.5000 23. (0.00000) RY*( 4) H 3 s( 1.18%)p83.82( 98.82%) 24. (0.00093) RY*( 1) H 4 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.6446 0.0054 -0.0094 25. (0.00041) RY*( 2) H 4 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 -0.7569 0.0748 -0.1295 26. (0.00028) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 0.5000 27. (0.00000) RY*( 4) H 4 s( 1.18%)p83.82( 98.82%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 2 s( 99.92%)p 0.00( 0.08%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 3 s( 99.92%)p 0.00( 0.08%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 4 s( 99.92%)p 0.00( 0.08%) 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 90.0 289.5 90.0 286.3 3.2 -- -- -- 2. BD ( 1) N 1 - H 3 35.3 54.7 33.8 59.7 3.2 -- -- -- 3. BD ( 1) N 1 - H 4 144.7 54.7 146.2 59.7 3.2 -- -- -- 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 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.03 1.65 0.037 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.64 1.88 0.031 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.03 1.65 0.037 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.64 1.88 0.031 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.03 1.65 0.037 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.64 1.88 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99925 -0.61647 2. BD ( 1) N 1 - H 3 1.99925 -0.61648 3. BD ( 1) N 1 - H 4 1.99925 -0.61648 4. CR ( 1) N 1 1.99981 -14.15847 5. LP ( 1) N 1 1.99756 -0.28730 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.18800 7. RY*( 2) N 1 0.00000 3.74439 8. RY*( 3) N 1 0.00000 0.73189 9. RY*( 4) N 1 0.00000 0.77521 10. RY*( 5) N 1 0.00000 0.77521 11. RY*( 6) N 1 0.00000 2.22984 12. RY*( 7) N 1 0.00000 2.22985 13. RY*( 8) N 1 0.00000 2.50156 14. RY*( 9) N 1 0.00000 2.23685 15. RY*( 10) N 1 0.00000 2.41326 16. RY*( 1) H 2 0.00093 1.36323 17. RY*( 2) H 2 0.00041 1.59346 18. RY*( 3) H 2 0.00028 2.35152 19. RY*( 4) H 2 0.00000 2.98142 20. RY*( 1) H 3 0.00093 1.36323 21. RY*( 2) H 3 0.00041 1.59346 22. RY*( 3) H 3 0.00028 2.35151 23. RY*( 4) H 3 0.00000 2.98142 24. RY*( 1) H 4 0.00093 1.36323 25. RY*( 2) H 4 0.00041 1.59346 26. RY*( 3) H 4 0.00028 2.35151 27. RY*( 4) H 4 0.00000 2.98142 28. BD*( 1) N 1 - H 2 0.00000 0.52605 29. BD*( 1) N 1 - H 3 0.00000 0.52605 30. BD*( 1) N 1 - H 4 0.00000 0.52605 ------------------------------- Total Lewis 9.99513 ( 99.9513%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00486 ( 0.0486%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP87|SP|RB3LYP|6-31G(d,p)|H3N1|NY210|12-Oct-2012|0||# b 3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||NH3 Optimisat ion||0,1|N,0,-2.32891829,-5.11037517,0.|H,0,-1.99559639,-6.05318825,0. |H,0,-1.99557918,-4.63897499,0.81649673|H,0,-1.99557918,-4.63897499,-0 .81649673||Version=EM64W-G09RevC.01|HF=-56.5566414|RMSD=5.201e-010|Dip ole=0.6470775,-0.0000083,0.|Quadrupole=-5.0368347,2.5184981,2.5183367, -6.2489041,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 12 13:56:49 2012.