Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Feb-2014 ****************************************** %chk=H:\Inorganic Computational\day 4\NH3 NBO.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # 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=1,40=1/1,7; 99/5=1,9=1/99; ---------------- NH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.85136 1.88524 0.00001 H -1.45391 0.94807 0. H -1.4539 2.35383 0.81162 H -1.45394 2.35383 -0.81162 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.851363 1.885242 0.000008 2 1 0 -1.453915 0.948067 -0.000003 3 1 0 -1.453898 2.353831 0.811616 4 1 0 -1.453939 2.353831 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017970 1.623237 0.000000 4 H 1.017970 1.623237 1.623237 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): 293.7316880 293.7314723 190.3128649 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945557405 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=989911. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685612 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79258 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19854 3.42897 3.42897 3.90461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 -0.16191 3 2PX 0.00146 0.10802 0.00001 0.00000 0.55313 4 2PY 0.00000 0.00000 0.04769 0.47640 0.00000 5 2PZ 0.00000 0.00000 0.47640 -0.04769 -0.00001 6 3S 0.00385 0.41232 0.00000 0.00000 -0.35251 7 3PX -0.00028 0.04823 0.00001 0.00000 0.45261 8 3PY 0.00000 0.00000 0.02295 0.22928 0.00000 9 3PZ 0.00000 0.00000 0.22928 -0.02295 -0.00001 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 -0.00117 -0.01172 -0.00275 12 4ZZ -0.00795 -0.00785 0.00117 0.01172 -0.00275 13 4XY 0.00000 0.00000 0.00297 0.02967 0.00000 14 4XZ 0.00000 0.00000 0.02967 -0.00297 0.00000 15 4YZ 0.00000 0.00000 0.01354 -0.00136 0.00000 16 2 H 1S 0.00011 0.14703 -0.02813 -0.28101 0.06580 17 2S -0.00042 0.02021 -0.02089 -0.20873 0.06993 18 3PX 0.00007 -0.00522 0.00068 0.00684 0.01563 19 3PY -0.00024 0.01834 -0.00071 -0.00705 0.00422 20 3PZ 0.00000 0.00000 0.01304 -0.00131 0.00000 21 3 H 1S 0.00011 0.14703 0.25743 0.11615 0.06580 22 2S -0.00042 0.02021 0.19121 0.08627 0.06993 23 3PX 0.00007 -0.00522 -0.00626 -0.00283 0.01563 24 3PY 0.00012 -0.00917 -0.00789 0.00889 -0.00211 25 3PZ 0.00021 -0.01588 -0.00289 -0.00849 -0.00365 26 4 H 1S 0.00011 0.14703 -0.22930 0.16487 0.06580 27 2S -0.00042 0.02021 -0.17032 0.12246 0.06993 28 3PX 0.00007 -0.00522 0.00558 -0.00401 0.01563 29 3PY 0.00012 -0.00917 0.00950 0.00715 -0.00211 30 3PZ -0.00021 0.01588 -0.00115 0.00890 0.00365 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.19607 -0.00001 0.00000 -0.00001 0.00000 4 2PY 0.00000 -0.02066 0.41546 0.01582 -0.34600 5 2PZ 0.00000 -0.41546 -0.02066 -0.34600 -0.01582 6 3S 1.81057 0.00000 -0.00001 0.00000 0.00000 7 3PX 0.47376 -0.00003 -0.00001 0.00003 0.00000 8 3PY 0.00001 -0.04977 1.00107 -0.04967 1.08659 9 3PZ -0.00001 -1.00107 -0.04977 1.08659 0.04967 10 4XX -0.03140 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04056 -0.00031 0.00622 -0.00539 0.11788 12 4ZZ -0.04056 0.00031 -0.00622 0.00539 -0.11788 13 4XY 0.00000 -0.00072 0.01447 0.00394 -0.08622 14 4XZ 0.00000 -0.01447 -0.00072 -0.08621 -0.00394 15 4YZ 0.00000 0.00718 0.00036 -0.13612 -0.00622 16 2 H 1S -0.05315 -0.00512 0.10300 -0.03522 0.77052 17 2S -0.91769 -0.08104 1.62992 0.00687 -0.15038 18 3PX -0.00265 -0.00027 0.00538 -0.00073 0.01595 19 3PY 0.00815 0.00001 -0.00013 -0.00038 0.00831 20 3PZ 0.00000 -0.00804 -0.00040 0.05406 0.00247 21 3 H 1S -0.05315 0.09176 -0.04706 -0.64968 -0.41576 22 2S -0.91771 1.45207 -0.74477 0.12680 0.08114 23 3PX -0.00265 0.00479 -0.00246 -0.01345 -0.00861 24 3PY -0.00408 0.00324 0.00618 -0.02176 0.04172 25 3PZ -0.00706 -0.00173 -0.00364 0.02065 -0.01891 26 4 H 1S -0.05315 -0.08664 -0.05594 0.68490 -0.35476 27 2S -0.91771 -1.37103 -0.88514 -0.13367 0.06924 28 3PX -0.00265 -0.00452 -0.00292 0.01418 -0.00734 29 3PY -0.00408 -0.00384 0.00582 0.01786 0.04353 30 3PZ 0.00706 -0.00209 0.00345 0.01884 0.02071 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 1 1 N 1S -0.01152 0.00000 0.00000 0.06787 -0.07922 2 2S 0.12801 -0.00002 0.00000 -0.67784 -1.49879 3 2PX -0.96690 0.00000 -0.00002 -0.07973 -0.15967 4 2PY 0.00000 -0.87475 0.14965 0.00002 0.00000 5 2PZ 0.00002 -0.14965 -0.87475 0.00001 0.00000 6 3S 0.16742 0.00003 0.00000 1.06781 3.94924 7 3PX 1.13534 0.00000 0.00004 -0.05472 0.74733 8 3PY 0.00000 1.52706 -0.26124 -0.00004 0.00000 9 3PZ -0.00003 0.26124 1.52706 -0.00001 -0.00002 10 4XX 0.04337 0.00000 0.00001 -0.21488 -0.04251 11 4YY 0.08155 -0.14396 0.02463 0.05898 -0.37783 12 4ZZ 0.08155 0.14396 -0.02463 0.05897 -0.37783 13 4XY 0.00000 0.12686 -0.02170 0.00000 0.00000 14 4XZ 0.00000 0.02171 0.12686 0.00001 -0.00001 15 4YZ 0.00000 0.02843 0.16623 0.00000 0.00000 16 2 H 1S -0.00346 -0.45525 0.07788 0.64629 -0.30289 17 2S -0.20536 1.56214 -0.26724 -0.58629 -0.77973 18 3PX 0.00869 -0.07587 0.01298 -0.01077 0.08701 19 3PY -0.05280 0.14580 -0.02494 -0.11196 0.01879 20 3PZ 0.00000 -0.00613 -0.03584 0.00000 0.00000 21 3 H 1S -0.00346 0.29510 0.35533 0.64627 -0.30289 22 2S -0.20536 -1.01253 -1.21924 -0.58622 -0.77973 23 3PX 0.00870 0.04918 0.05922 -0.01077 0.08701 24 3PY 0.02640 0.02303 0.07702 0.05598 -0.00939 25 3PZ 0.04573 0.09583 0.08694 0.09696 -0.01627 26 4 H 1S -0.00346 0.16020 -0.43322 0.64628 -0.30289 27 2S -0.20536 -0.54965 1.48648 -0.58624 -0.77973 28 3PX 0.00869 0.02669 -0.07219 -0.01077 0.08701 29 3PY 0.02640 -0.00388 -0.08029 0.05598 -0.00939 30 3PZ -0.04573 -0.06148 0.11385 -0.09696 0.01627 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65058 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.01946 0.00000 0.00000 4 2PY -0.00448 -0.01881 0.00000 0.00000 0.11123 5 2PZ -0.01881 0.00448 0.00000 0.00000 0.11338 6 3S 0.00000 0.00000 1.92980 0.00000 0.00000 7 3PX 0.00000 0.00000 0.68224 0.00000 -0.00001 8 3PY -0.03602 -0.15122 0.00000 0.00000 -0.48447 9 3PZ -0.15122 0.03602 -0.00002 0.00000 -0.49385 10 4XX 0.00002 -0.00001 -0.87790 0.00000 -0.00001 11 4YY 0.08289 0.34799 0.25682 0.00000 0.27234 12 4ZZ -0.08291 -0.34799 0.25682 0.00000 -0.27233 13 4XY 0.11998 0.50377 0.00000 0.00000 -0.15844 14 4XZ 0.50377 -0.12000 0.00003 0.00000 -0.16151 15 4YZ -0.40183 0.09570 0.00000 0.00000 -0.32056 16 2 H 1S -0.01722 -0.07231 -0.47185 0.00000 -0.36635 17 2S -0.00641 -0.02693 -0.28017 0.00000 -0.00368 18 3PX -0.06251 -0.26247 -0.22798 0.00002 0.24844 19 3PY -0.02379 -0.09989 -0.00653 0.00000 0.33034 20 3PZ 0.26755 -0.06372 0.00001 0.58770 0.24676 21 3 H 1S 0.07124 0.02124 -0.47185 0.00000 0.50659 22 2S 0.02653 0.00791 -0.28017 0.00000 0.00509 23 3PX 0.25856 0.07709 -0.22798 -0.00001 -0.34353 24 3PY -0.11726 0.21359 0.00326 0.50897 0.30310 25 3PZ -0.04593 -0.15719 0.00566 -0.29385 0.35247 26 4 H 1S -0.05401 0.05107 -0.47185 0.00000 -0.14024 27 2S -0.02012 0.01902 -0.28017 0.00000 -0.00141 28 3PX -0.19604 0.18538 -0.22798 -0.00001 0.09511 29 3PY 0.20095 0.13780 0.00326 -0.50897 0.22519 30 3PZ 0.02987 0.16101 -0.00565 -0.29385 0.27603 21 22 23 24 25 V V V V V Eigenvalues -- 2.24222 2.34640 2.34640 2.79258 2.95069 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15530 0.00000 3 2PX 0.00000 0.00000 0.00000 0.09996 0.00000 4 2PY 0.11338 0.14644 0.09713 0.00000 -0.00515 5 2PZ -0.11123 -0.09713 0.14644 0.00000 0.03606 6 3S 0.00000 0.00000 0.00000 0.40948 0.00000 7 3PX 0.00001 0.00000 0.00000 0.50872 -0.00001 8 3PY -0.49385 0.05126 0.03400 0.00000 0.05271 9 3PZ 0.48447 -0.03400 0.05127 -0.00001 -0.36934 10 4XX 0.00001 0.00002 -0.00002 0.76676 -0.00003 11 4YY 0.27761 0.29053 0.19270 -0.29376 0.09284 12 4ZZ -0.27762 -0.29054 -0.19268 -0.29376 -0.09282 13 4XY -0.16149 -0.49138 -0.32594 0.00000 0.08005 14 4XZ 0.15842 0.32592 -0.49139 -0.00003 -0.56078 15 4YZ 0.31448 0.22253 -0.33546 0.00000 0.75124 16 2 H 1S -0.37344 -0.28502 -0.18905 -0.07341 0.00118 17 2S -0.00376 0.22765 0.15100 -0.12524 0.02195 18 3PX 0.25324 -0.49010 -0.32509 -0.56269 0.05468 19 3PY 0.33674 0.03231 0.02143 -0.30778 0.01424 20 3PZ -0.24209 0.16899 -0.25475 0.00001 0.78489 21 3 H 1S -0.13055 -0.02121 0.34136 -0.07341 0.00656 22 2S -0.00131 0.01694 -0.27265 -0.12524 0.12225 23 3PX 0.08852 -0.03647 0.58699 -0.56268 0.30440 24 3PY 0.23104 -0.26544 0.00293 0.15389 -0.46351 25 3PZ -0.26932 0.15048 0.04298 0.26656 0.17606 26 4 H 1S 0.50399 0.30623 -0.15231 -0.07341 -0.00774 27 2S 0.00507 -0.24459 0.12165 -0.12524 -0.14420 28 3PX -0.34179 0.52658 -0.26191 -0.56270 -0.35905 29 3PY 0.30748 -0.10054 -0.24568 0.15389 0.30262 30 3PZ -0.34723 -0.09815 -0.12190 -0.26653 0.06674 26 27 28 29 30 V V V V V Eigenvalues -- 2.95069 3.19854 3.42897 3.42897 3.90461 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72565 0.00000 0.00000 0.89692 3 2PX 0.00000 0.41191 0.00000 0.00002 -0.39012 4 2PY -0.03606 0.00000 0.82553 -0.15800 0.00000 5 2PZ -0.00515 -0.00001 0.15800 0.82553 0.00001 6 3S 0.00000 2.02298 0.00000 0.00000 2.56987 7 3PX 0.00000 0.40234 0.00000 0.00002 0.18348 8 3PY 0.36934 0.00000 0.96306 -0.18432 0.00000 9 3PZ 0.05271 -0.00001 0.18432 0.96306 0.00000 10 4XX 0.00000 -0.69944 0.00000 0.00004 -1.34712 11 4YY 0.65060 -0.11245 -0.80794 0.15463 -1.76463 12 4ZZ -0.65060 -0.11245 0.80793 -0.15467 -1.76463 13 4XY 0.56078 0.00000 0.87399 -0.16725 0.00000 14 4XZ 0.08001 0.00002 0.16729 0.87397 -0.00001 15 4YZ -0.10722 0.00000 0.17853 0.93293 0.00000 16 2 H 1S 0.00825 -0.41678 1.02287 -0.19577 0.42437 17 2S 0.15383 -0.45541 0.63579 -0.12168 -0.38183 18 3PX 0.38304 0.28784 -0.45597 0.08727 -0.25283 19 3PY 0.09976 -0.66575 1.08922 -0.20847 0.43627 20 3PZ -0.11202 -0.00001 -0.01585 -0.08286 0.00001 21 3 H 1S -0.00515 -0.41678 -0.68097 -0.78795 0.42437 22 2S -0.09593 -0.45540 -0.42328 -0.48977 -0.38183 23 3PX -0.23885 0.28785 0.30358 0.35126 -0.25284 24 3PY -0.50906 0.33288 0.30730 0.46730 -0.21814 25 3PZ 0.36575 0.57655 0.65990 0.69906 -0.37782 26 4 H 1S -0.00311 -0.41678 -0.34190 0.98371 0.42437 27 2S -0.05791 -0.45540 -0.21252 0.61146 -0.38183 28 3PX -0.14419 0.28782 0.15240 -0.43849 -0.25282 29 3PY -0.61839 0.33288 0.11303 -0.54775 -0.21814 30 3PZ -0.40039 -0.57657 -0.35515 0.89335 0.37783 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.04429 -0.08928 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.21145 0.45690 -0.30088 0.00000 0.00001 7 3PX 0.04941 -0.10652 0.51113 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.22065 10 4XX -0.00603 -0.02163 0.03927 0.00000 0.00000 11 4YY -0.01305 -0.00618 -0.00476 -0.01128 0.00000 12 4ZZ -0.01305 -0.00618 -0.00476 0.01128 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02856 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02856 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10456 -0.27043 0.00000 17 2S 0.00179 -0.00589 0.08173 -0.20087 0.00000 18 3PX 0.00462 -0.00939 0.01617 0.00658 0.00000 19 3PY -0.00717 0.01385 0.00863 -0.00678 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 21 3 H 1S -0.04860 0.10083 0.10456 0.13522 0.23420 22 2S 0.00179 -0.00589 0.08173 0.10044 0.17396 23 3PX 0.00462 -0.00939 0.01617 -0.00329 -0.00570 24 3PY 0.00359 -0.00692 -0.00431 0.00772 -0.00837 25 3PZ 0.00621 -0.01199 -0.00747 -0.00837 -0.00195 26 4 H 1S -0.04860 0.10083 0.10455 0.13522 -0.23420 27 2S 0.00179 -0.00589 0.08172 0.10044 -0.17396 28 3PX 0.00462 -0.00939 0.01617 -0.00329 0.00570 29 3PY 0.00359 -0.00692 -0.00431 0.00772 0.00837 30 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 6 7 8 9 10 6 3S 0.58858 7 3PX -0.27933 0.41437 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00001 -0.00001 0.00000 0.10620 10 4XX -0.03540 0.03302 0.00000 0.00000 0.00319 11 4YY -0.00459 -0.00324 -0.00543 0.00000 0.00009 12 4ZZ -0.00459 -0.00324 0.00543 0.00000 0.00009 13 4XY 0.00000 0.00000 0.01374 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01374 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00627 0.00000 16 2 H 1S 0.07486 0.07374 -0.13015 0.00000 0.00180 17 2S -0.03264 0.06525 -0.09668 0.00000 0.00483 18 3PX -0.01533 0.01365 0.00317 0.00000 0.00129 19 3PY 0.01215 0.00559 -0.00326 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 21 3 H 1S 0.07486 0.07375 0.06508 0.11272 0.00180 22 2S -0.03264 0.06526 0.04834 0.08372 0.00483 23 3PX -0.01533 0.01365 -0.00158 -0.00274 0.00129 24 3PY -0.00607 -0.00279 0.00371 -0.00403 0.00004 25 3PZ -0.01052 -0.00484 -0.00403 -0.00094 0.00006 26 4 H 1S 0.07486 0.07374 0.06508 -0.11272 0.00180 27 2S -0.03264 0.06525 0.04834 -0.08373 0.00483 28 3PX -0.01532 0.01365 -0.00158 0.00274 0.00129 29 3PY -0.00607 -0.00279 0.00371 0.00403 0.00004 30 3PZ 0.01052 0.00484 0.00403 -0.00094 -0.00006 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00001 0.00054 13 4XY -0.00070 0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00037 16 2 H 1S 0.00398 -0.00933 -0.01684 0.00000 0.00000 17 2S 0.00425 -0.00564 -0.01251 0.00000 0.00000 18 3PX -0.00017 0.00016 0.00041 0.00000 0.00000 19 3PY -0.00014 -0.00047 -0.00042 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00078 0.00036 21 3 H 1S -0.00600 0.00065 0.00842 0.01459 0.00665 22 2S -0.00317 0.00178 0.00626 0.01084 0.00494 23 3PX 0.00008 -0.00009 -0.00020 -0.00036 -0.00016 24 3PY -0.00004 0.00034 0.00048 -0.00052 -0.00024 25 3PZ 0.00047 0.00006 -0.00052 -0.00012 -0.00006 26 4 H 1S -0.00600 0.00066 0.00842 -0.01459 -0.00665 27 2S -0.00317 0.00178 0.00626 -0.01084 -0.00494 28 3PX 0.00008 -0.00009 -0.00020 0.00035 0.00016 29 3PY -0.00004 0.00034 0.00048 0.00052 0.00024 30 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00006 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX -0.00336 -0.00091 0.00064 19 3PY 0.00995 0.00430 -0.00016 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.02786 -0.04410 0.00246 0.00395 0.00641 22 2S -0.04410 -0.03341 0.00342 -0.00015 0.00476 23 3PX 0.00246 0.00342 0.00050 -0.00001 -0.00016 24 3PY -0.00753 -0.00405 0.00014 -0.00047 -0.00023 25 3PZ -0.00021 0.00251 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02786 -0.04410 0.00246 0.00395 -0.00641 27 2S -0.04410 -0.03341 0.00342 -0.00015 -0.00476 28 3PX 0.00246 0.00342 0.00050 -0.00001 0.00016 29 3PY -0.00753 -0.00405 0.00014 -0.00047 0.00023 30 3PZ 0.00021 -0.00251 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX -0.00336 -0.00091 0.00064 24 3PY -0.00497 -0.00215 0.00008 0.00046 25 3PZ -0.00861 -0.00373 0.00014 0.00020 0.00069 26 4 H 1S -0.02786 -0.04410 0.00246 0.00358 -0.00662 27 2S -0.04410 -0.03341 0.00342 0.00420 -0.00225 28 3PX 0.00246 0.00342 0.00050 -0.00013 0.00009 29 3PY 0.00358 0.00420 -0.00013 0.00015 0.00013 30 3PZ 0.00662 0.00225 -0.00009 -0.00013 -0.00068 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX -0.00336 -0.00091 0.00064 29 3PY -0.00497 -0.00215 0.00008 0.00046 30 3PZ 0.00861 0.00373 -0.00014 -0.00020 0.00069 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.03634 0.35433 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26543 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11458 10 4XX -0.00030 -0.01376 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.00393 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 -0.00165 0.02604 0.01324 0.08075 0.00000 17 2S 0.00014 -0.00249 0.00622 0.03604 0.00000 18 3PX -0.00009 0.00117 0.00107 0.00125 0.00000 19 3PY -0.00034 0.00408 0.00164 0.00205 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 21 3 H 1S -0.00165 0.02604 0.01324 0.02019 0.06056 22 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 23 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 24 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 25 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 26 4 H 1S -0.00165 0.02604 0.01324 0.02019 0.06056 27 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 28 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 29 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 30 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.41437 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.10620 10 4XX -0.02373 0.00000 0.00000 0.00000 0.00319 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00308 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 0.03036 0.01593 0.06631 0.00000 0.00036 17 2S -0.02294 0.01370 0.04786 0.00000 0.00188 18 3PX 0.00128 0.00263 0.00036 0.00000 0.00008 19 3PY 0.00239 0.00064 0.00009 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 22 2S -0.02294 0.01370 0.01197 0.03590 0.00188 23 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 27 2S -0.02294 0.01370 0.01197 0.03590 0.00188 28 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 30 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00000 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 16 2 H 1S 0.00181 -0.00134 0.00386 0.00000 0.00000 17 2S 0.00188 -0.00213 0.00059 0.00000 0.00000 18 3PX 0.00005 -0.00001 -0.00006 0.00000 0.00000 19 3PY -0.00004 -0.00006 0.00011 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00011 21 3 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 22 2S -0.00125 0.00076 0.00015 0.00044 0.00024 23 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 24 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 25 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 26 4 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 27 2S -0.00125 0.00076 0.00015 0.00044 0.00024 28 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 29 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 30 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 22 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 25 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 26 4 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 27 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00027 0.00042 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 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00064 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 26 4 H 1S -0.00096 -0.00844 0.00000 0.00000 0.00027 27 2S -0.00844 -0.01564 0.00000 0.00000 0.00027 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 0.00027 0.00027 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00064 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.96721 4 2PY 0.75595 5 2PZ 0.75595 6 3S 0.90994 7 3PX 0.77849 8 3PY 0.39489 9 3PZ 0.39489 10 4XX -0.02764 11 4YY -0.00879 12 4ZZ -0.00879 13 4XY 0.00869 14 4XZ 0.00869 15 4YZ 0.00389 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00837 19 3PY 0.01165 20 3PZ 0.00448 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00837 24 3PY 0.00627 25 3PZ 0.00986 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00837 29 3PY 0.00627 30 3PZ 0.00986 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703105 0.337975 0.337975 0.337975 2 H 0.337975 0.487753 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487753 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717030 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 265.0553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1191 YY= -6.1591 ZZ= -6.1591 XY= 3.4810 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9733 YY= 2.9867 ZZ= 2.9867 XY= 3.4810 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.5591 YYY= -35.6031 ZZZ= -0.0001 XYY= 18.0804 XXY= -28.5032 XXZ= -0.0004 XZZ= 11.5179 YZZ= -10.8426 YYZ= -0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.2981 YYYY= -146.8560 ZZZZ= -9.7161 XXXY= 119.8243 XXXZ= 0.0011 YYYX= 78.5342 YYYZ= -0.0006 ZZZX= 0.0003 ZZZY= -0.0003 XXYY= -78.4308 XXZZ= -24.6954 YYZZ= -22.2301 XXYZ= -0.0009 YYXZ= 0.0007 ZZXY= 20.6938 N-N= 1.189455574051D+01 E-N=-1.556686577583D+02 KE= 5.604586426257D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305679 21.960789 2 O -0.844662 1.812565 3 O -0.450299 1.310117 4 O -0.450298 1.310118 5 O -0.253177 1.629344 6 V 0.079853 1.024133 7 V 0.169228 1.055070 8 V 0.169228 1.055070 9 V 0.678510 1.653212 10 V 0.678512 1.653212 11 V 0.714369 2.707923 12 V 0.875556 2.900608 13 V 0.875556 2.900608 14 V 0.885538 2.592118 15 V 1.133725 2.048003 16 V 1.418784 2.413208 17 V 1.418784 2.413208 18 V 1.830506 2.869826 19 V 2.093779 2.922637 20 V 2.242221 3.248029 21 V 2.242222 3.248029 22 V 2.346399 3.392920 23 V 2.346399 3.392919 24 V 2.792578 3.726786 25 V 2.950692 3.924536 26 V 2.950693 3.924537 27 V 3.198536 5.751788 28 V 3.428966 5.351945 29 V 3.428966 5.351947 30 V 3.904611 8.821248 Total kinetic energy from orbitals= 5.604586426257D+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 ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53303 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20837 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.83297 -0.21388 6 N 1 px Ryd( 3p) 0.00520 0.73498 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.37252 -0.16298 10 N 1 pz Ryd( 3p) 0.00158 0.77568 11 N 1 dxy Ryd( 3d) 0.00163 2.29434 12 N 1 dxz Ryd( 3d) 0.00163 2.29433 13 N 1 dyz Ryd( 3d) 0.00016 2.41119 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16257 15 N 1 dz2 Ryd( 3d) 0.00060 2.32831 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00066 2.40558 19 H 2 py Ryd( 2p) 0.00053 2.93334 20 H 2 pz Ryd( 2p) 0.00034 2.31980 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00066 2.40559 24 H 3 py Ryd( 2p) 0.00039 2.47318 25 H 3 pz Ryd( 2p) 0.00048 2.77994 26 H 4 S Val( 1S) 0.62250 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00066 2.40556 29 H 4 py Ryd( 2p) 0.00039 2.47318 30 H 4 pz Ryd( 2p) 0.00048 2.77996 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11103 0.01429 8.12514 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62250 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)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 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 -0.2910 0.0052 0.8155 0.0277 0.0000 0.0000 0.0281 0.0000 0.0000 0.0032 0.0082 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0072 -0.0289 0.0000 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2910 -0.0052 0.4077 0.0138 0.7062 0.0240 0.0140 0.0243 0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 -0.0250 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2909 -0.0052 0.4077 0.0138 -0.7062 -0.0240 0.0140 -0.0243 -0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 0.0250 4. (1.99982) 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. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 -0.8618 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0269 0.0155 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( 0.03%)p99.99( 99.97%)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( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 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( 0.01%)p 4.42( 0.06%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.5218 -0.0017 0.0000 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 -0.1501 0.0000 18. (0.00034) 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( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.5218 0.0009 0.0015 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0750 0.1300 22. (0.00034) 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( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.5218 0.0009 -0.0015 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0750 -0.1300 26. (0.00034) 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( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* 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 90.0 293.0 90.0 288.7 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 37.1 49.7 34.9 55.9 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 142.9 49.7 145.1 55.9 4.3 -- -- -- 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 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16767 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20801 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.73750 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.77341 11. RY*( 6) N 1 0.00000 2.29044 12. RY*( 7) N 1 0.00000 2.29044 13. RY*( 8) N 1 0.00000 2.40938 14. RY*( 9) N 1 0.00000 2.16323 15. RY*( 10) N 1 0.00000 2.32726 16. RY*( 1) H 2 0.00112 1.11324 17. RY*( 2) H 2 0.00045 1.84850 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11324 21. RY*( 2) H 3 0.00045 1.84850 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94718 24. RY*( 1) H 4 0.00112 1.11324 25. RY*( 2) H 4 0.00045 1.84850 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94718 28. BD*( 1) N 1 - H 2 0.00000 0.48619 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48619 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-147|SP|RB3LYP|6-31G(d,p)|H3N1|KWL11|28-Feb- 2014|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||NH 3 Optimisation||0,1|N,0,-1.85136312,1.88524215,0.00000764|H,0,-1.45391 494,0.94806653,-0.00000269|H,0,-1.45389784,2.35383145,0.81161592|H,0,- 1.45393921,2.3538312,-0.81162086||Version=EM64W-G09RevD.01|HF=-56.5577 686|RMSD=3.656e-010|Dipole=0.7264585,0.0000018,-0.0000186|Quadrupole=- 4.4410371,2.2205265,2.2205106,2.5880636,0.0001156,-0.0000657|PG=C03V [ C3(N1),3SGV(H1)]||@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 20:20:49 2014.