Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1892. 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 15-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\3rdyearinorganiccomp\NBO analysis NH3\New M O\KK_NH3_opt_new_NBO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------ NH3_optimisation_new_NBO ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.46825 0.54621 0.00001 H -0.0708 -0.39096 0. H -0.07079 1.01481 0.81162 H -0.07083 1.0148 -0.81162 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.468252 0.546215 0.000008 2 1 0 -0.070804 -0.390963 -0.000004 3 1 0 -0.070787 1.014807 0.811617 4 1 0 -0.070829 1.014804 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623243 0.000000 4 H 1.017970 1.623238 1.623238 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7319380 293.7300196 190.3121881 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 11.8945400899 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5577687231 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 2.79257 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 0.00146 0.10802 0.00001 0.00001 0.55313 4 2PY 0.00000 0.00000 0.39513 -0.27037 0.00000 5 2PZ 0.00000 0.00000 0.27037 0.39513 -0.00001 6 3S 0.00385 0.41232 0.00000 0.00000 -0.35251 7 3PX -0.00028 0.04823 0.00000 0.00001 0.45261 8 3PY 0.00000 0.00000 0.19017 -0.13013 0.00000 9 3PZ 0.00000 0.00000 0.13013 0.19017 -0.00001 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 -0.00972 0.00665 -0.00275 12 4ZZ -0.00795 -0.00785 0.00972 -0.00665 -0.00275 13 4XY 0.00000 0.00000 0.02461 -0.01684 0.00000 14 4XZ 0.00000 0.00000 0.01684 0.02461 0.00000 15 4YZ 0.00000 0.00000 0.00768 0.01123 0.00000 16 2 H 1S 0.00011 0.14703 -0.23308 0.15948 0.06580 17 2S -0.00042 0.02021 -0.17312 0.11846 0.06993 18 3PX 0.00007 -0.00522 0.00567 -0.00388 0.01563 19 3PY -0.00024 0.01834 -0.00584 0.00400 0.00422 20 3PZ 0.00000 0.00000 0.00740 0.01082 0.00000 21 3 H 1S 0.00011 0.14703 0.25466 0.12211 0.06580 22 2S -0.00042 0.02021 0.18915 0.09070 0.06993 23 3PX 0.00007 -0.00522 -0.00620 -0.00297 0.01563 24 3PY 0.00012 -0.00917 0.00172 -0.01176 -0.00211 25 3PZ 0.00021 -0.01588 -0.00836 0.00326 -0.00365 26 4 H 1S 0.00011 0.14703 -0.02158 -0.28159 0.06580 27 2S -0.00042 0.02021 -0.01603 -0.20916 0.06993 28 3PX 0.00007 -0.00522 0.00053 0.00685 0.01563 29 3PY 0.00012 -0.00917 0.01159 0.00266 -0.00211 30 3PZ -0.00021 0.01588 0.00607 -0.00661 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 0.00000 0.00001 0.00000 0.00000 4 2PY 0.00000 0.37348 -0.18315 0.17123 -0.30108 5 2PZ 0.00000 0.18315 0.37348 -0.30108 -0.17123 6 3S 1.81056 0.00000 -0.00001 -0.00001 0.00000 7 3PX 0.47376 0.00001 0.00002 0.00002 0.00001 8 3PY 0.00000 0.89992 -0.44132 -0.53773 0.94551 9 3PZ -0.00001 0.44132 0.89992 0.94551 0.53773 10 4XX -0.03140 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04056 0.00559 -0.00274 -0.05834 0.10258 12 4ZZ -0.04056 -0.00559 0.00274 0.05834 -0.10257 13 4XY 0.00000 0.01301 -0.00638 0.04266 -0.07502 14 4XZ 0.00000 0.00638 0.01301 -0.07502 -0.04267 15 4YZ 0.00000 -0.00317 -0.00646 -0.11845 -0.06736 16 2 H 1S -0.05315 0.09259 -0.04541 -0.38132 0.67048 17 2S -0.91770 1.46522 -0.71853 0.07443 -0.13086 18 3PX -0.00265 0.00484 -0.00237 -0.00789 0.01388 19 3PY 0.00815 -0.00012 0.00006 -0.00411 0.00723 20 3PZ 0.00000 0.00355 0.00723 0.04704 0.02675 21 3 H 1S -0.05315 -0.08562 -0.05749 -0.38999 -0.66547 22 2S -0.91770 -1.35488 -0.90965 0.07612 0.12988 23 3PX -0.00265 -0.00447 -0.00300 -0.00807 -0.01377 24 3PY -0.00408 0.00383 -0.00583 -0.03833 0.02729 25 3PZ -0.00706 -0.00234 0.00328 0.02699 -0.00746 26 4 H 1S -0.05315 -0.00697 0.10289 0.77130 -0.00501 27 2S -0.91770 -0.11034 1.62819 -0.15053 0.00098 28 3PX -0.00265 -0.00036 0.00537 0.01596 -0.00010 29 3PY -0.00408 0.00696 0.00054 -0.00386 0.04689 30 3PZ 0.00706 0.00403 0.00016 0.00738 0.02701 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 0.00001 0.06787 -0.07921 2 2S 0.12801 0.00001 -0.00006 -0.67783 -1.49879 3 2PX -0.96690 -0.00001 -0.00003 -0.07973 -0.15967 4 2PY 0.00000 -0.79153 0.40132 -0.00004 0.00000 5 2PZ 0.00002 -0.40132 -0.79153 0.00006 0.00000 6 3S 0.16742 -0.00001 0.00009 1.06780 3.94924 7 3PX 1.13534 0.00002 0.00003 -0.05472 0.74733 8 3PY 0.00000 1.38179 -0.70059 0.00007 0.00001 9 3PZ -0.00002 0.70059 1.38179 -0.00010 -0.00002 10 4XX 0.04337 0.00000 -0.00001 -0.21488 -0.04251 11 4YY 0.08155 -0.13026 0.06605 0.05897 -0.37783 12 4ZZ 0.08155 0.13026 -0.06605 0.05898 -0.37783 13 4XY 0.00000 0.11479 -0.05820 0.00001 0.00000 14 4XZ 0.00000 0.05820 0.11479 0.00000 -0.00001 15 4YZ 0.00000 0.07626 0.15042 -0.00001 0.00000 16 2 H 1S -0.00346 -0.41197 0.20892 0.64626 -0.30288 17 2S -0.20536 1.41355 -0.71673 -0.58617 -0.77973 18 3PX 0.00869 -0.06865 0.03481 -0.01077 0.08701 19 3PY -0.05280 0.13193 -0.06690 -0.11195 0.01879 20 3PZ 0.00000 -0.01644 -0.03243 0.00000 0.00000 21 3 H 1S -0.00346 0.38686 0.25239 0.64627 -0.30288 22 2S -0.20536 -1.32743 -0.86587 -0.58620 -0.77973 23 3PX 0.00870 0.06448 0.04205 -0.01077 0.08701 24 3PY 0.02640 0.04475 0.06678 0.05597 -0.00939 25 3PZ 0.04573 0.11723 0.05476 0.09696 -0.01627 26 4 H 1S -0.00345 0.02508 -0.46115 0.64633 -0.30288 27 2S -0.20536 -0.08609 1.58246 -0.58638 -0.77974 28 3PX 0.00869 0.00418 -0.07686 -0.01076 0.08701 29 3PY 0.02640 -0.02742 -0.07556 0.05598 -0.00939 30 3PZ -0.04573 -0.02511 0.12692 -0.09697 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 -0.01674 0.00967 0.00000 0.00000 -0.13963 5 2PZ -0.00968 -0.01673 0.00000 0.00000 -0.07572 6 3S 0.00000 -0.00001 1.92979 0.00000 0.00000 7 3PX 0.00000 0.00000 0.68224 0.00000 0.00001 8 3PY -0.13458 0.07780 0.00000 -0.00001 0.60814 9 3PZ -0.07780 -0.13458 -0.00002 -0.00001 0.32980 10 4XX 0.00001 0.00002 -0.87790 0.00000 0.00000 11 4YY 0.30970 -0.17904 0.25682 0.00001 -0.34186 12 4ZZ -0.30971 0.17902 0.25682 -0.00001 0.34186 13 4XY 0.44833 -0.25920 0.00000 0.00000 0.19889 14 4XZ 0.25918 0.44834 0.00003 0.00000 0.10786 15 4YZ -0.20675 -0.35760 0.00000 0.00000 0.21407 16 2 H 1S -0.06436 0.03721 -0.47185 -0.00001 0.45987 17 2S -0.02397 0.01386 -0.28017 0.00000 0.00462 18 3PX -0.23358 0.13504 -0.22798 0.00002 -0.31185 19 3PY -0.08889 0.05139 -0.00653 0.00000 -0.41467 20 3PZ 0.13766 0.23810 0.00000 0.58771 -0.16478 21 3 H 1S 0.06440 0.03713 -0.47185 0.00001 -0.44591 22 2S 0.02399 0.01383 -0.28017 0.00000 -0.00448 23 3PX 0.23373 0.13477 -0.22798 -0.00001 0.30238 24 3PY 0.07450 -0.23199 0.00327 0.50897 -0.35758 25 3PZ -0.14573 0.07471 0.00566 -0.29385 -0.25784 26 4 H 1S -0.00004 -0.07433 -0.47185 0.00000 -0.01395 27 2S -0.00002 -0.02769 -0.28017 0.00000 -0.00014 28 3PX -0.00015 -0.26981 -0.22798 -0.00001 0.00946 29 3PY 0.23822 0.05120 0.00326 -0.50896 -0.30556 30 3PZ 0.13747 -0.08900 -0.00565 -0.29385 -0.16189 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 0.00000 0.00000 0.00000 0.09996 0.00000 4 2PY 0.07572 0.11582 0.13214 0.00000 -0.01725 5 2PZ -0.13963 -0.13214 0.11582 0.00000 0.03208 6 3S -0.00001 -0.00001 0.00000 0.40948 0.00000 7 3PX 0.00001 0.00000 0.00000 0.50872 -0.00001 8 3PY -0.32980 0.04055 0.04627 0.00000 0.17667 9 3PZ 0.60814 -0.04626 0.04055 -0.00001 -0.32860 10 4XX 0.00001 0.00003 -0.00002 0.76676 -0.00002 11 4YY 0.18539 0.22979 0.26217 -0.29376 0.31121 12 4ZZ -0.18540 -0.22981 -0.26215 -0.29376 -0.31119 13 4XY -0.10784 -0.38866 -0.44343 0.00000 0.26827 14 4XZ 0.19887 0.44342 -0.38867 -0.00003 -0.49893 15 4YZ 0.39475 0.30274 -0.26533 0.00000 0.66836 16 2 H 1S -0.24939 -0.22544 -0.25720 -0.07341 0.00395 17 2S -0.00250 0.18006 0.20543 -0.12524 0.07359 18 3PX 0.16911 -0.38765 -0.44229 -0.56269 0.18324 19 3PY 0.22488 0.02556 0.02916 -0.30778 0.04773 20 3PZ -0.30388 0.22991 -0.20149 0.00001 0.69830 21 3 H 1S -0.27356 -0.11003 0.32383 -0.07341 0.00438 22 2S -0.00275 0.08788 -0.25866 -0.12524 0.08174 23 3PX 0.18550 -0.18919 0.55687 -0.56268 0.20352 24 3PY 0.13184 -0.25691 -0.06681 0.15389 -0.61047 25 3PZ -0.36096 0.13393 0.08095 0.26656 0.29124 26 4 H 1S 0.52295 0.33547 -0.06663 -0.07341 -0.00833 27 2S 0.00526 -0.26794 0.05322 -0.12524 -0.15532 28 3PX -0.35464 0.57685 -0.11458 -0.56270 -0.38675 29 3PY 0.22779 -0.03256 -0.26345 0.15389 0.07115 30 3PZ -0.41298 -0.06273 -0.14338 -0.26653 -0.07522 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 -0.00001 0.89693 3 2PX 0.00000 0.41191 0.00001 0.00001 -0.39011 4 2PY 0.03208 0.00000 0.74300 -0.39293 0.00000 5 2PZ 0.01725 -0.00001 0.39293 0.74301 0.00001 6 3S 0.00000 2.02298 0.00000 -0.00002 2.56987 7 3PX 0.00000 0.40234 0.00001 0.00002 0.18348 8 3PY -0.32860 0.00000 0.86679 -0.45839 0.00000 9 3PZ -0.17667 -0.00001 0.45839 0.86679 -0.00001 10 4XX -0.00001 -0.69944 0.00001 0.00004 -1.34712 11 4YY -0.57883 -0.11244 -0.72717 0.38456 -1.76463 12 4ZZ 0.57884 -0.11245 0.72716 -0.38460 -1.76463 13 4XY -0.49891 0.00000 0.78663 -0.41597 0.00000 14 4XZ -0.26823 0.00002 0.41601 0.78660 -0.00001 15 4YZ 0.35937 0.00001 0.44403 0.83969 0.00000 16 2 H 1S -0.00734 -0.41679 0.92062 -0.48685 0.42436 17 2S -0.13686 -0.45541 0.57224 -0.30262 -0.38183 18 3PX -0.34077 0.28784 -0.41039 0.21703 -0.25283 19 3PY -0.08876 -0.66576 0.98035 -0.51844 0.43627 20 3PZ 0.37546 -0.00001 -0.03942 -0.07458 0.00001 21 3 H 1S 0.00709 -0.41679 -0.88194 -0.55385 0.42437 22 2S 0.13216 -0.45541 -0.54820 -0.34426 -0.38183 23 3PX 0.32906 0.28785 0.39317 0.24690 -0.25283 24 3PY 0.31830 0.33288 0.43073 0.35676 -0.21814 25 3PZ -0.28274 0.57656 0.83576 0.47504 -0.37782 26 4 H 1S 0.00025 -0.41678 -0.03868 1.04072 0.42437 27 2S 0.00470 -0.45540 -0.02404 0.64689 -0.38183 28 3PX 0.01172 0.28782 0.01724 -0.46390 -0.25281 29 3PY 0.68478 0.33287 -0.05241 -0.55683 -0.21814 30 3PZ 0.39888 -0.57656 -0.07782 0.95821 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 -0.01532 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 0.21141 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 0.21142 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 0.21141 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 0.21142 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 6.703107 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 -0.717031 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): = 42.1999 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= -10.0114 YY= -6.1591 ZZ= -6.1591 XY= 1.0086 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5682 YY= 1.2841 ZZ= 1.2841 XY= 1.0086 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.4217 YYY= -10.8614 ZZZ= -0.0002 XYY= 3.5500 XXY= -5.4684 XXZ= -0.0001 XZZ= 2.9991 YZZ= -2.5953 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.6555 YYYY= -22.4214 ZZZZ= -9.7161 XXXY= 6.2387 XXXZ= 0.0001 YYYX= 5.1722 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -7.6037 XXZZ= -4.6168 YYZZ= -4.2364 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 1.6814 N-N= 1.189454008990D+01 E-N=-1.556686177891D+02 KE= 5.604585434198D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305680 21.960789 2 O -0.844661 1.812564 3 O -0.450298 1.310115 4 O -0.450298 1.310117 5 O -0.253177 1.629343 6 V 0.079853 1.024134 7 V 0.169228 1.055072 8 V 0.169228 1.055071 9 V 0.678511 1.653212 10 V 0.678512 1.653214 11 V 0.714369 2.707925 12 V 0.875555 2.900607 13 V 0.875556 2.900607 14 V 0.885536 2.592113 15 V 1.133724 2.048002 16 V 1.418783 2.413207 17 V 1.418785 2.413208 18 V 1.830506 2.869826 19 V 2.093777 2.922635 20 V 2.242216 3.248029 21 V 2.242221 3.248030 22 V 2.346398 3.392917 23 V 2.346398 3.392915 24 V 2.792574 3.726782 25 V 2.950689 3.924533 26 V 2.950692 3.924536 27 V 3.198533 5.751777 28 V 3.428962 5.351933 29 V 3.428965 5.351942 30 V 3.904612 8.821250 Total kinetic energy from orbitals= 5.604585434198D+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_new_NBO 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 2.29433 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 2.16256 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 2.40557 19 H 2 py Ryd( 2p) 0.00053 2.93333 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 2.40558 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 0.0001 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 0.8531 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 -14.16768 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 0.73750 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 1.11325 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 1.11324 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-131|SP|RB3LYP|6-31G(d,p)|H3N1|KK2311|15-Nov -2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity in t=ultrafine scf=conver=9||NH3_optimisation_new_NBO||0,1|N,0,-0.4682519 4,0.54621454,0.00000784|H,0,-0.0708044,-0.39096348,-0.00000429|H,0,-0. 0707873,1.0148066,0.81161729|H,0,-0.07082857,1.01480369,-0.81162084||V ersion=EM64W-G09RevD.01|HF=-56.5577687|RMSD=7.492e-010|Dipole=0.726457 1,0.0000022,-0.0000192|Quadrupole=-1.9093782,0.9546952,0.9546831,0.749 8409,0.0000666,-0.0000135|PG=C01 [X(H3N1)]||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant 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 Nov 15 13:52:31 2013.