Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5296. 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 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\NH3\NH3 MO input .chk Default route: MaxDisk=10GB --------------------------------------------------- # 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=1,40=1/1,7; 99/5=1,9=1/99; --------- MO of NH3 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.43327 0.27091 0.00355 H -0.03582 -0.66627 0.00354 H -0.03581 0.7395 0.81516 H -0.03585 0.7395 -0.80807 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.433269 0.270907 0.003554 2 1 0 -0.035822 -0.666271 0.003542 3 1 0 -0.035805 0.739499 0.815164 4 1 0 -0.035846 0.739496 -0.808074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623244 0.000000 4 H 1.017969 1.623238 1.623238 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 0.000000 0.119233 2 1 0 -0.809185 -0.472784 -0.278211 3 1 0 0.814037 -0.464380 -0.278211 4 1 0 -0.004852 0.937163 -0.278211 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7322276 293.7301553 190.3122202 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945431177 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 on. 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=989954. 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) = -56.5577685582 A.U. after 10 cycles NFock= 10 Conv=0.36D-09 -V/T= 2.0091 ********************************************************************** 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 -- -14.30568 -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 0.87555 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 2.79257 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42896 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 0.00000 0.00000 0.47878 -0.00105 0.00000 4 2PY 0.00000 0.00000 0.00105 0.47878 0.00000 5 2PZ -0.00146 -0.10802 0.00000 0.00000 0.55313 6 3S 0.00385 0.41232 0.00000 0.00000 0.35251 7 3PX 0.00000 0.00000 0.23043 -0.00051 0.00000 8 3PY 0.00000 0.00000 0.00051 0.23043 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45261 10 4XX -0.00795 -0.00785 0.00016 -0.01178 0.00275 11 4YY -0.00795 -0.00785 -0.00016 0.01178 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 -0.01360 -0.00018 0.00000 14 4XZ 0.00000 0.00000 -0.02982 0.00007 0.00000 15 4YZ 0.00000 0.00000 -0.00007 -0.02982 0.00000 16 2 H 1S 0.00011 0.14703 -0.24416 -0.14194 -0.06580 17 2S -0.00042 0.02021 -0.18136 -0.10543 -0.06993 18 3PX -0.00021 0.01583 -0.00196 -0.00879 -0.00364 19 3PY -0.00012 0.00925 -0.00878 0.00799 -0.00213 20 3PZ -0.00007 0.00522 -0.00594 -0.00345 0.01563 21 3 H 1S 0.00011 0.14703 0.24500 -0.14048 -0.06580 22 2S -0.00042 0.02021 0.18198 -0.10435 -0.06993 23 3PX 0.00021 -0.01593 -0.00211 0.00869 0.00366 24 3PY -0.00012 0.00909 0.00871 0.00813 -0.00209 25 3PZ -0.00007 0.00522 0.00596 -0.00342 0.01563 26 4 H 1S 0.00011 0.14703 -0.00084 0.28242 -0.06580 27 2S -0.00042 0.02021 -0.00062 0.20977 -0.06993 28 3PX 0.00000 0.00009 0.01311 0.00008 -0.00002 29 3PY 0.00024 -0.01834 0.00009 -0.00708 0.00422 30 3PZ -0.00007 0.00522 -0.00002 0.00687 0.01563 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 0.00000 -0.41595 -0.00467 0.04828 -0.34298 4 2PY 0.00000 0.00467 -0.41594 -0.34298 -0.04828 5 2PZ -0.19607 0.00000 0.00000 0.00001 0.00000 6 3S 1.81057 0.00000 -0.00002 0.00001 0.00000 7 3PX 0.00000 -1.00224 -0.01126 -0.15162 1.07711 8 3PY -0.00001 0.01126 -1.00224 1.07711 0.15162 9 3PZ -0.47376 0.00000 0.00001 -0.00001 0.00000 10 4XX -0.04056 0.00017 -0.00623 0.11709 0.01463 11 4YY -0.04056 -0.00017 0.00623 -0.11709 -0.01463 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00719 -0.00019 -0.01690 0.13521 14 4XZ 0.00000 0.01449 0.00016 -0.01203 0.08546 15 4YZ 0.00000 -0.00016 0.01449 0.08546 0.01203 16 2 H 1S -0.05315 -0.08845 -0.05302 0.29248 0.71372 17 2S -0.91771 -1.39970 -0.83904 -0.05709 -0.13930 18 3PX 0.00704 -0.00199 0.00355 -0.02254 0.01700 19 3PY 0.00411 0.00363 -0.00593 0.04483 -0.01383 20 3PZ 0.00265 0.00462 0.00277 -0.00605 -0.01477 21 3 H 1S -0.05315 0.09015 -0.05009 0.47186 -0.61016 22 2S -0.91771 1.42649 -0.79265 -0.09210 0.11908 23 3PX -0.00708 -0.00184 -0.00355 0.01679 0.02212 24 3PY 0.00404 -0.00346 -0.00608 0.03971 0.02549 25 3PZ 0.00265 -0.00471 0.00262 -0.00977 0.01263 26 4 H 1S -0.05315 -0.00169 0.10312 -0.76434 -0.10356 27 2S -0.91769 -0.02679 1.63172 0.14917 0.02021 28 3PX 0.00004 -0.00805 -0.00013 -0.00731 0.05362 29 3PY -0.00815 -0.00004 0.00013 0.00821 0.00139 30 3PZ 0.00265 0.00009 -0.00538 0.01582 0.00214 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87556 0.88554 1.13372 1 1 N 1S 0.01152 0.00000 0.00001 0.06787 -0.07921 2 2S -0.12801 0.00000 -0.00010 -0.67783 -1.49879 3 2PX 0.00000 -0.88746 0.00158 0.00000 0.00000 4 2PY 0.00000 0.00158 0.88746 -0.00013 0.00000 5 2PZ -0.96690 0.00000 0.00001 0.07973 0.15967 6 3S -0.16742 0.00001 0.00015 1.06780 3.94924 7 3PX 0.00000 1.54925 -0.00276 -0.00001 0.00000 8 3PY 0.00001 -0.00276 -1.54924 0.00022 0.00001 9 3PZ 1.13534 0.00000 0.00001 0.05472 -0.74732 10 4XX -0.08155 0.00253 0.14604 0.05895 -0.37783 11 4YY -0.08155 -0.00253 -0.14602 0.05900 -0.37783 12 4ZZ -0.04337 0.00000 -0.00003 -0.21488 -0.04251 13 4XY 0.00000 -0.16862 0.00292 0.00000 0.00000 14 4XZ 0.00000 -0.12870 0.00023 0.00000 0.00000 15 4YZ 0.00000 0.00023 0.12870 -0.00002 0.00000 16 2 H 1S 0.00346 -0.39838 0.23381 0.64625 -0.30288 17 2S 0.20536 1.36697 -0.80204 -0.58614 -0.77973 18 3PX 0.04559 0.10088 -0.08046 -0.09666 0.01622 19 3PY 0.02664 0.08025 -0.01069 -0.05648 0.00948 20 3PZ 0.00869 0.06639 -0.03895 0.01077 -0.08701 21 3 H 1S 0.00346 0.40160 0.22825 0.64625 -0.30288 22 2S 0.20536 -1.37800 -0.78294 -0.58613 -0.77973 23 3PX -0.04586 0.10282 0.07915 0.09723 -0.01632 24 3PY 0.02616 -0.07933 -0.00875 -0.05547 0.00931 25 3PZ 0.00869 -0.06693 -0.03802 0.01077 -0.08701 26 4 H 1S 0.00345 -0.00321 -0.46178 0.64636 -0.30288 27 2S 0.20536 0.01102 1.58472 -0.58648 -0.77974 28 3PX 0.00027 -0.03635 0.00102 -0.00058 0.00010 29 3PY -0.05280 -0.00122 -0.14790 0.11198 -0.01879 30 3PZ 0.00869 0.00054 0.07697 0.01076 -0.08700 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 0.01933 -0.00003 0.00000 0.00000 -0.15883 4 2PY 0.00003 0.01933 0.00000 0.00000 0.00158 5 2PZ 0.00000 0.00000 0.01946 0.00000 0.00000 6 3S 0.00000 -0.00001 1.92979 0.00000 0.00000 7 3PX 0.15545 -0.00027 0.00000 0.00001 0.69178 8 3PY 0.00027 0.15546 0.00000 0.00000 -0.00687 9 3PZ 0.00000 0.00000 -0.68224 0.00000 0.00000 10 4XX 0.00494 -0.35769 0.25683 0.00000 0.00990 11 4YY -0.00494 0.35769 0.25682 0.00000 -0.00990 12 4ZZ 0.00000 0.00000 -0.87790 0.00000 0.00000 13 4XY -0.41303 -0.00571 0.00000 -0.00001 -0.44891 14 4XZ 0.51786 -0.00089 0.00000 0.00000 -0.22623 15 4YZ 0.00089 0.51786 0.00000 0.00000 0.00225 16 2 H 1S 0.06425 0.03739 -0.47185 0.00001 0.44905 17 2S 0.02393 0.01393 -0.28017 0.00000 0.00451 18 3PX 0.00683 0.16451 -0.00564 -0.29649 -0.43907 19 3PY 0.16422 -0.17919 -0.00329 0.50744 -0.05115 20 3PZ -0.23319 -0.13571 0.22798 0.00001 0.30451 21 3 H 1S -0.06450 0.03695 -0.47185 -0.00001 -0.45695 22 2S -0.02403 0.01376 -0.28017 0.00000 -0.00459 23 3PX 0.00966 -0.16258 0.00567 -0.29122 -0.44128 24 3PY -0.16288 -0.18202 -0.00323 -0.51048 0.05799 25 3PZ 0.23413 -0.13409 0.22798 0.00000 -0.30987 26 4 H 1S 0.00026 -0.07433 -0.47185 0.00000 0.00790 27 2S 0.00010 -0.02769 -0.28017 0.00000 0.00008 28 3PX -0.27503 -0.00148 -0.00003 0.58769 -0.34569 29 3PY -0.00178 0.10267 0.00653 0.00304 0.00534 30 3PZ -0.00093 0.26981 0.22798 0.00000 0.00536 21 22 23 24 25 V V V V V Eigenvalues -- 2.24222 2.34640 2.34640 2.79257 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 -0.00158 0.17490 0.01696 0.00000 0.00013 4 2PY -0.15883 -0.01696 0.17490 0.00000 0.03642 5 2PZ 0.00000 0.00000 0.00000 -0.09996 0.00000 6 3S 0.00002 0.00000 -0.00001 0.40948 0.00000 7 3PX 0.00687 0.06124 0.00594 0.00000 -0.00131 8 3PY 0.69178 -0.00594 0.06123 0.00000 -0.37308 9 3PZ -0.00001 0.00000 0.00000 -0.50872 0.00000 10 4XX -0.38877 -0.03903 0.34643 -0.29376 -0.65706 11 4YY 0.38877 0.03903 -0.34644 -0.29375 0.65707 12 4ZZ 0.00000 0.00000 0.00001 0.76676 0.00000 13 4XY -0.01143 0.40002 0.04507 0.00000 -0.01445 14 4XZ -0.00225 0.58690 0.05691 0.00000 0.00199 15 4YZ -0.22622 -0.05691 0.58690 0.00000 0.56646 16 2 H 1S 0.26838 -0.27727 -0.20023 -0.07341 -0.00423 17 2S 0.00270 0.22147 0.15993 -0.12524 -0.07886 18 3PX -0.05926 -0.06315 0.14463 -0.26574 -0.38879 19 3PY -0.37829 0.17039 -0.20254 -0.15526 0.56404 20 3PZ 0.18200 0.47680 0.34432 0.56269 0.19636 21 3 H 1S 0.25469 0.31204 -0.14001 -0.07341 -0.00411 22 2S 0.00256 -0.24924 0.11183 -0.12524 -0.07653 23 3PX 0.04986 -0.03129 -0.15199 0.26734 0.38503 24 3PY -0.37608 -0.12623 -0.23440 -0.15250 0.57477 25 3PZ 0.17272 -0.53659 0.24076 0.56269 0.19054 26 4 H 1S -0.52308 -0.03477 0.34025 -0.07341 0.00834 27 2S -0.00526 0.02777 -0.27176 -0.12524 0.15539 28 3PX -0.00278 -0.30410 -0.03128 -0.00159 0.00741 29 3PY -0.47168 -0.00552 0.03842 0.30777 -0.10074 30 3PZ -0.35472 0.05979 -0.58507 0.56269 -0.38691 26 27 28 29 30 V V V V V Eigenvalues -- 2.95069 3.19853 3.42896 3.42897 3.90461 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72564 0.00000 0.00002 0.89693 3 2PX 0.03642 0.00000 0.84045 0.00962 0.00000 4 2PY -0.00013 -0.00001 -0.00962 0.84045 0.00000 5 2PZ 0.00000 -0.41191 0.00000 -0.00001 0.39011 6 3S 0.00000 2.02298 0.00000 0.00003 2.56987 7 3PX -0.37308 0.00000 0.98047 0.01122 0.00000 8 3PY 0.00131 -0.00001 -0.01122 0.98047 0.00000 9 3PZ 0.00000 -0.40234 0.00000 -0.00001 -0.18348 10 4XX 0.01251 -0.11243 0.02219 -0.82231 -1.76463 11 4YY -0.01251 -0.11246 -0.02219 0.82231 -1.76463 12 4ZZ 0.00000 -0.69944 0.00000 -0.00001 -1.34712 13 4XY -0.75872 0.00000 -0.94951 -0.02562 0.00000 14 4XZ 0.56646 0.00000 -0.88978 -0.01018 0.00000 15 4YZ -0.00199 0.00001 0.01018 -0.88978 0.00000 16 2 H 1S -0.00718 -0.41679 0.89312 0.53563 0.42437 17 2S -0.13389 -0.45541 0.55515 0.33293 -0.38183 18 3PX 0.12801 -0.57483 0.79929 0.52897 0.37669 19 3PY -0.39122 -0.33586 0.51725 0.22528 0.22009 20 3PZ 0.33339 -0.28784 0.39813 0.23877 0.25282 21 3 H 1S 0.00726 -0.41679 -0.91043 0.50565 0.42437 22 2S 0.13525 -0.45541 -0.56591 0.31430 -0.38183 23 3PX 0.11728 0.57828 0.82182 -0.50424 -0.37895 24 3PY 0.38259 -0.32989 -0.51597 0.20275 0.21618 25 3PZ -0.33675 -0.28784 -0.40585 0.22540 0.25282 26 4 H 1S -0.00007 -0.41677 0.01731 -1.04130 0.42437 27 2S -0.00135 -0.45540 0.01076 -0.64725 -0.38183 28 3PX 0.79280 -0.00345 -0.08425 -0.00714 0.00226 29 3PY 0.00498 0.66573 -0.01887 1.10883 -0.43627 30 3PZ 0.00336 -0.28783 0.00772 -0.46418 0.25283 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63525 6 3S -0.21145 0.45690 0.00000 0.00000 0.30088 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51113 10 4XX -0.01305 -0.00618 0.00018 -0.01128 0.00476 11 4YY -0.01305 -0.00618 -0.00018 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01302 -0.00020 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10083 -0.23350 -0.13643 -0.10456 17 2S 0.00179 -0.00589 -0.17344 -0.10134 -0.08173 18 3PX -0.00619 0.01196 -0.00186 -0.00842 -0.00745 19 3PY -0.00362 0.00699 -0.00842 0.00763 -0.00435 20 3PZ -0.00462 0.00939 -0.00568 -0.00332 0.01617 21 3 H 1S -0.04860 0.10083 0.23490 -0.13400 -0.10456 22 2S 0.00179 -0.00589 0.17448 -0.09953 -0.08173 23 3PX 0.00623 -0.01203 -0.00203 0.00832 0.00749 24 3PY -0.00356 0.00686 0.00832 0.00780 -0.00427 25 3PZ -0.00462 0.00939 0.00572 -0.00326 0.01617 26 4 H 1S -0.04860 0.10083 -0.00140 0.27043 -0.10456 27 2S 0.00179 -0.00589 -0.00104 0.20087 -0.08173 28 3PX -0.00004 0.00007 0.01255 0.00010 -0.00004 29 3PY 0.00717 -0.01385 0.00010 -0.00678 0.00863 30 3PZ -0.00462 0.00939 -0.00003 0.00658 0.01617 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27933 0.00000 0.00000 0.41437 10 4XX -0.00459 0.00008 -0.00543 0.00324 0.00054 11 4YY -0.00459 -0.00008 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 -0.00010 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 -0.00001 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07486 -0.11238 -0.06566 -0.07374 0.00059 17 2S -0.03264 -0.08347 -0.04877 -0.06525 0.00173 18 3PX 0.01049 -0.00090 -0.00405 -0.00482 -0.00006 19 3PY 0.00613 -0.00405 0.00367 -0.00282 -0.00035 20 3PZ 0.01532 -0.00273 -0.00160 0.01365 0.00008 21 3 H 1S 0.07486 0.11305 -0.06449 -0.07374 0.00071 22 2S -0.03264 0.08397 -0.04790 -0.06525 0.00182 23 3PX -0.01055 -0.00098 0.00400 0.00485 0.00006 24 3PY 0.00602 0.00400 0.00376 -0.00277 -0.00034 25 3PZ 0.01532 0.00275 -0.00157 0.01365 0.00009 26 4 H 1S 0.07486 -0.00067 0.13015 -0.07374 -0.00933 27 2S -0.03264 -0.00050 0.09668 -0.06525 -0.00564 28 3PX 0.00006 0.00604 0.00005 -0.00003 0.00000 29 3PY -0.01215 0.00005 -0.00326 0.00559 0.00047 30 3PZ 0.01533 -0.00002 0.00317 0.01365 -0.00016 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00001 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00001 0.00000 0.00178 16 2 H 1S -0.00594 0.00180 0.00669 0.01454 0.00850 17 2S -0.00312 0.00483 0.00497 0.01080 0.00631 18 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 19 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 20 3PZ -0.00007 -0.00129 0.00016 0.00035 0.00021 21 3 H 1S -0.00606 0.00180 -0.00661 -0.01463 0.00835 22 2S -0.00321 0.00483 -0.00491 -0.01087 0.00620 23 3PX 0.00047 0.00006 0.00005 0.00013 -0.00052 24 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00049 25 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00020 26 4 H 1S 0.00398 0.00180 -0.00008 0.00009 -0.01684 27 2S 0.00425 0.00483 -0.00006 0.00006 -0.01251 28 3PX 0.00000 0.00000 -0.00036 -0.00078 -0.00001 29 3PY 0.00014 0.00007 0.00000 -0.00001 0.00042 30 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13363 0.09861 18 3PX 0.00859 0.00371 0.00069 19 3PY 0.00502 0.00217 0.00020 0.00046 20 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 21 3 H 1S -0.02786 -0.04410 0.00664 -0.00354 -0.00246 22 2S -0.04410 -0.03341 0.00227 -0.00419 -0.00342 23 3PX -0.00661 -0.00223 -0.00068 -0.00013 -0.00009 24 3PY -0.00361 -0.00421 0.00013 0.00015 -0.00013 25 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 4 H 1S -0.02786 -0.04410 0.00017 0.00753 -0.00246 27 2S -0.04410 -0.03341 -0.00254 0.00403 -0.00342 28 3PX -0.00639 -0.00476 -0.00005 -0.00023 -0.00016 29 3PY -0.00398 0.00013 -0.00049 -0.00047 -0.00001 30 3PZ -0.00246 -0.00342 -0.00007 0.00014 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX -0.00864 -0.00374 0.00069 24 3PY 0.00493 0.00213 -0.00020 0.00046 25 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 -0.00025 0.00752 -0.00246 27 2S -0.04410 -0.03341 0.00249 0.00406 -0.00342 28 3PX 0.00643 0.00476 -0.00006 0.00023 0.00016 29 3PY -0.00391 0.00018 0.00049 -0.00046 -0.00001 30 3PZ -0.00246 -0.00342 0.00007 0.00014 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13363 0.09861 28 3PX 0.00005 0.00002 0.00034 29 3PY -0.00995 -0.00430 0.00000 0.00081 30 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 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 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63525 6 3S -0.03634 0.35433 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 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 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 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 0.06020 0.02055 0.01324 17 2S 0.00014 -0.00249 0.02686 0.00917 0.00622 18 3PX -0.00026 0.00304 0.00035 0.00165 0.00123 19 3PY -0.00009 0.00104 0.00165 0.00025 0.00042 20 3PZ -0.00009 0.00117 0.00094 0.00032 0.00107 21 3 H 1S -0.00165 0.02604 0.06092 0.01983 0.01324 22 2S 0.00014 -0.00249 0.02719 0.00885 0.00622 23 3PX -0.00026 0.00308 0.00039 0.00161 0.00124 24 3PY -0.00008 0.00100 0.00161 0.00029 0.00040 25 3PZ -0.00009 0.00117 0.00095 0.00031 0.00107 26 4 H 1S -0.00165 0.02604 0.00000 0.08074 0.01324 27 2S 0.00014 -0.00249 0.00000 0.03603 0.00622 28 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 29 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 30 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41437 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 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 0.04943 0.01688 0.01593 0.00022 17 2S -0.02294 0.03568 0.01218 0.01370 0.00074 18 3PX 0.00178 -0.00004 0.00047 0.00047 -0.00001 19 3PY 0.00061 0.00047 0.00063 0.00016 -0.00009 20 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 21 3 H 1S 0.03036 0.05003 0.01628 0.01593 0.00027 22 2S -0.02293 0.03611 0.01175 0.01370 0.00078 23 3PX 0.00180 -0.00004 0.00046 0.00048 -0.00001 24 3PY 0.00059 0.00046 0.00066 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.00000 0.06631 0.01593 -0.00134 27 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 28 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 29 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 30 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S -0.00132 0.00036 0.00158 0.00288 0.00098 17 2S -0.00123 0.00188 0.00024 0.00044 0.00015 18 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 19 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 20 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 21 3 H 1S -0.00133 0.00036 0.00154 0.00292 0.00095 22 2S -0.00126 0.00188 0.00023 0.00044 0.00014 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 27 2S 0.00188 0.00188 0.00000 0.00000 0.00059 28 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 29 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 30 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00069 19 3PY 0.00000 0.00000 0.00000 0.00046 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 22 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 23 3PX 0.00027 0.00027 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 -0.00096 -0.00844 0.00000 0.00027 0.00000 27 2S -0.00844 -0.01564 -0.00015 0.00042 0.00000 28 3PX 0.00013 0.00028 0.00000 0.00001 0.00000 29 3PY 0.00014 -0.00001 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 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00001 0.00027 0.00000 27 2S -0.00844 -0.01564 -0.00015 0.00042 0.00000 28 3PX 0.00013 0.00029 0.00000 0.00001 0.00000 29 3PY 0.00014 -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 0.21142 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00034 29 3PY 0.00000 0.00000 0.00000 0.00081 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75594 4 2PY 0.75595 5 2PZ 0.96721 6 3S 0.90994 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77849 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00983 19 3PY 0.00631 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00989 24 3PY 0.00624 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00448 29 3PY 0.01165 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703106 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): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8544 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0119 YYY= 0.7688 ZZZ= -1.6140 XYY= -0.0119 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7161 ZZZZ= -9.7131 XXXY= 0.0000 XXXZ= -0.0048 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0048 ZZXY= 0.0000 N-N= 1.189454311771D+01 E-N=-1.556686299595D+02 KE= 5.604585872652D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305679 21.960789 2 O -0.844661 1.812564 3 O -0.450299 1.310114 4 O -0.450298 1.310118 5 O -0.253176 1.629344 6 V 0.079853 1.024134 7 V 0.169227 1.055072 8 V 0.169228 1.055070 9 V 0.678511 1.653212 10 V 0.678512 1.653214 11 V 0.714369 2.707924 12 V 0.875555 2.900607 13 V 0.875556 2.900608 14 V 0.885536 2.592113 15 V 1.133724 2.048002 16 V 1.418783 2.413207 17 V 1.418785 2.413209 18 V 1.830507 2.869826 19 V 2.093777 2.922635 20 V 2.242216 3.248030 21 V 2.242221 3.248028 22 V 2.346399 3.392914 23 V 2.346399 3.392920 24 V 2.792574 3.726782 25 V 2.950690 3.924533 26 V 2.950693 3.924537 27 V 3.198534 5.751780 28 V 3.428962 5.351934 29 V 3.428966 5.351945 30 V 3.904611 8.821248 Total kinetic energy from orbitals= 5.604585872652D+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: MO of NH3 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) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 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) 1.83297 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41119 12 N 1 dxz Ryd( 3d) 0.00163 2.29433 13 N 1 dyz Ryd( 3d) 0.00163 2.29433 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41119 15 N 1 dz2 Ryd( 3d) 0.00194 2.07969 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) 0.00048 2.77719 19 H 2 py Ryd( 2p) 0.00039 2.47594 20 H 2 pz Ryd( 2p) 0.00066 2.40557 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) 0.00048 2.78269 24 H 3 py Ryd( 2p) 0.00039 2.47044 25 H 3 pz Ryd( 2p) 0.00066 2.40557 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) 0.00034 2.31981 29 H 4 py Ryd( 2p) 0.00053 2.93332 30 H 4 pz Ryd( 2p) 0.00066 2.40558 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 -0.7041 -0.0239 -0.4114 -0.0140 -0.2910 0.0052 0.0076 0.0242 0.0142 0.0043 0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0146 0.0072 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 0.7083 0.0240 -0.4041 -0.0137 -0.2910 0.0052 -0.0075 -0.0244 0.0139 0.0044 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0251 0.0143 0.0072 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 -0.0042 -0.0001 0.8155 0.0277 -0.2910 0.0052 -0.0001 0.0001 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0001 -0.0289 0.0072 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 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 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( 0.03%)p99.99( 99.97%)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( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 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 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.1296 -0.0757 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5045 0.8634 0.0000 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 0.0015 -0.0009 -0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.1304 -0.0744 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4955 0.8686 0.0000 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 0.8531 0.0000 0.0017 -0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.0008 0.1501 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0052 0.0000 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 2 113.0 210.3 108.7 210.3 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 330.3 108.7 330.3 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 90.3 108.7 90.3 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 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 1.01 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 -14.16768 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 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40915 12. RY*( 7) N 1 0.00000 2.29067 13. RY*( 8) N 1 0.00000 2.29044 14. RY*( 9) N 1 0.00000 2.40938 15. RY*( 10) N 1 0.00000 2.08111 16. RY*( 1) H 2 0.00112 1.11325 17. RY*( 2) H 2 0.00045 1.84849 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 1.11325 21. RY*( 2) H 3 0.00045 1.84849 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11323 25. RY*( 2) H 4 0.00045 1.84851 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-LAP69|SP|RB3LYP|6-31G(d,p)|H3N1|SS2510|14-N ov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||MO of NH3||0,1|N,0,-0.433269,0.270907,0.003554|H,0,-0.035822,-0.666271,0.003 542|H,0,-0.035805,0.739499,0.815164|H,0,-0.035846,0.739496,-0.808074|| Version=EM64W-G09RevD.01|State=1-A|HF=-56.5577686|RMSD=3.640e-010|Dipo le=0.7264565,0.0000022,-0.000019|Quadrupole=-1.270531,0.6352687,0.6352 623,-0.0000036,0.0000461,0.0000055|PG=C01 [X(H3N1)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 14:40:21 2013.