Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2848. 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 11-Oct-2013 ****************************************** %chk=H:\3rdyearlab\NBO analysis\NH3 energy\CR1411_NH3_energy.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 Energy ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.39235 0.50819 0.00001 H -0.9949 -0.42899 0. H -0.99489 0.97678 0.81162 H -0.99491 0.97678 -0.81162 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.392351 0.508193 0.000007 2 1 0 -0.994904 -0.428987 -0.000003 3 1 0 -0.994887 0.976784 0.811619 4 1 0 -0.994907 0.976783 -0.811623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017974 0.000000 3 H 1.017973 1.623245 0.000000 4 H 1.017979 1.623243 1.623242 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7283100 293.7274986 190.3114529 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 11.8944930468 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) = -56.5577685610 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 0.87555 0.87555 0.88553 1.13373 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83050 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34638 2.34639 2.79258 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19852 3.42896 3.42896 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 0.10803 0.00001 0.00000 0.55313 4 2PY 0.00000 0.00000 0.40242 -0.25940 0.00000 5 2PZ 0.00000 0.00000 0.25940 0.40242 -0.00001 6 3S 0.00385 0.41233 0.00000 0.00000 -0.35252 7 3PX -0.00028 0.04823 0.00000 0.00000 0.45261 8 3PY 0.00000 0.00000 0.19368 -0.12484 0.00000 9 3PZ 0.00000 0.00000 0.12484 0.19368 -0.00001 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 -0.00990 0.00638 -0.00275 12 4ZZ -0.00795 -0.00785 0.00990 -0.00638 -0.00275 13 4XY 0.00000 0.00000 0.02507 -0.01616 0.00000 14 4XZ 0.00000 0.00000 0.01616 0.02507 0.00000 15 4YZ 0.00000 0.00000 0.00737 0.01143 0.00000 16 2 H 1S 0.00011 0.14703 -0.23738 0.15301 0.06580 17 2S -0.00042 0.02021 -0.17632 0.11365 0.06993 18 3PX 0.00007 -0.00522 0.00578 -0.00372 0.01563 19 3PY -0.00024 0.01834 -0.00595 0.00384 0.00422 20 3PZ 0.00000 0.00000 0.00710 0.01102 0.00000 21 3 H 1S 0.00011 0.14703 0.25120 0.12907 0.06580 22 2S -0.00042 0.02021 0.18659 0.09587 0.06993 23 3PX 0.00007 -0.00522 -0.00611 -0.00314 0.01563 24 3PY 0.00012 -0.00917 0.00204 -0.01171 -0.00211 25 3PZ 0.00021 -0.01588 -0.00845 0.00303 -0.00365 26 4 H 1S 0.00011 0.14703 -0.01382 -0.28208 0.06580 27 2S -0.00042 0.02021 -0.01027 -0.20953 0.06993 28 3PX 0.00007 -0.00522 0.00034 0.00686 0.01563 29 3PY 0.00012 -0.00917 0.01151 0.00298 -0.00211 30 3PZ -0.00021 0.01588 0.00624 -0.00645 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 -0.00002 0.00000 4 2PY 0.00000 -0.19431 0.36780 0.10329 -0.33060 5 2PZ -0.00001 0.36780 0.19431 -0.33060 -0.10329 6 3S 1.81055 0.00003 -0.00001 0.00002 0.00000 7 3PX 0.47377 0.00002 0.00001 0.00003 0.00001 8 3PY 0.00001 -0.46819 0.88623 -0.32436 1.03823 9 3PZ -0.00001 0.88623 0.46819 1.03821 0.32438 10 4XX -0.03140 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04056 -0.00291 0.00551 -0.03519 0.11264 12 4ZZ -0.04056 0.00291 -0.00551 0.03519 -0.11263 13 4XY 0.00000 -0.00677 0.01281 0.02574 -0.08238 14 4XZ 0.00000 0.01281 0.00677 -0.08238 -0.02574 15 4YZ 0.00000 -0.00636 -0.00336 -0.13006 -0.04063 16 2 H 1S -0.05315 -0.04818 0.09119 -0.23002 0.73623 17 2S -0.91769 -0.76230 1.44294 0.04490 -0.14370 18 3PX -0.00265 -0.00252 0.00476 -0.00476 0.01524 19 3PY 0.00815 0.00006 -0.00012 -0.00248 0.00794 20 3PZ 0.00000 0.00712 0.00376 0.05165 0.01614 21 3 H 1S -0.05315 -0.05488 -0.08731 -0.52259 -0.56731 22 2S -0.91770 -0.86848 -1.38163 0.10201 0.11073 23 3PX -0.00265 -0.00287 -0.00456 -0.01082 -0.01174 24 3PY -0.00408 -0.00594 0.00366 -0.03165 0.03481 25 3PZ -0.00706 0.00335 -0.00224 0.02478 -0.01303 26 4 H 1S -0.05315 0.10306 -0.00387 0.75260 -0.16891 27 2S -0.91771 1.63074 -0.06130 -0.14693 0.03298 28 3PX -0.00265 0.00538 -0.00020 0.01558 -0.00350 29 3PY -0.00408 0.00033 0.00697 0.00620 0.04664 30 3PZ 0.00706 0.00003 0.00403 0.01296 0.02482 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87555 0.88553 1.13373 1 1 N 1S -0.01152 -0.00001 0.00000 0.06787 -0.07922 2 2S 0.12801 0.00014 0.00001 -0.67785 -1.49878 3 2PX -0.96690 0.00001 0.00001 -0.07973 -0.15967 4 2PY 0.00000 0.47217 0.75143 0.00010 0.00000 5 2PZ 0.00002 -0.75143 0.47217 -0.00015 0.00000 6 3S 0.16742 -0.00022 -0.00001 1.06786 3.94920 7 3PX 1.13534 0.00003 -0.00002 -0.05471 0.74733 8 3PY 0.00000 -0.82427 -1.31177 -0.00018 0.00000 9 3PZ -0.00003 1.31177 -0.82427 0.00026 -0.00001 10 4XX 0.04337 0.00005 0.00000 -0.21488 -0.04251 11 4YY 0.08155 0.07769 0.12366 0.05898 -0.37783 12 4ZZ 0.08155 -0.07772 -0.12366 0.05895 -0.37783 13 4XY 0.00000 -0.06847 -0.10897 -0.00001 0.00000 14 4XZ 0.00000 0.10897 -0.06848 0.00003 0.00000 15 4YZ 0.00000 0.14279 -0.08972 0.00003 0.00000 16 2 H 1S -0.00345 0.24561 0.39108 0.64633 -0.30289 17 2S -0.20537 -0.84308 -1.34191 -0.58644 -0.77973 18 3PX 0.00870 0.04095 0.06518 -0.01076 0.08701 19 3PY -0.05280 -0.07868 -0.12525 -0.11197 0.01879 20 3PZ 0.00000 -0.03079 0.01934 -0.00001 0.00000 21 3 H 1S -0.00344 0.21568 -0.40837 0.64632 -0.30289 22 2S -0.20536 -0.74040 1.40120 -0.58640 -0.77973 23 3PX 0.00870 0.03597 -0.06806 -0.01076 0.08701 24 3PY 0.02640 0.06239 -0.05068 0.05599 -0.00940 25 3PZ 0.04573 0.04376 -0.12175 0.09697 -0.01627 26 4 H 1S -0.00346 -0.46169 0.01727 0.64619 -0.30290 27 2S -0.20537 1.58385 -0.05928 -0.58594 -0.77971 28 3PX 0.00870 -0.07692 0.00288 -0.01078 0.08701 29 3PY 0.02640 -0.07274 0.03423 0.05596 -0.00940 30 3PZ -0.04573 0.12871 0.01338 -0.09693 0.01627 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83050 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 -0.01627 0.01044 0.00000 0.00000 0.08940 5 2PZ -0.01044 -0.01627 0.00000 0.00000 -0.13130 6 3S 0.00000 -0.00001 1.92979 0.00000 0.00002 7 3PX 0.00000 0.00000 0.68225 0.00000 0.00001 8 3PY -0.13082 0.08397 0.00000 -0.00001 -0.38935 9 3PZ -0.08397 -0.13082 -0.00001 -0.00001 0.57183 10 4XX 0.00001 0.00000 -0.87790 0.00000 0.00000 11 4YY 0.30105 -0.19323 0.25682 0.00001 0.21888 12 4ZZ -0.30105 0.19323 0.25682 -0.00001 -0.21888 13 4XY 0.43580 -0.27974 0.00001 -0.00001 -0.12733 14 4XZ 0.27973 0.43581 0.00001 -0.00001 0.18702 15 4YZ -0.22314 -0.34762 0.00000 -0.00001 0.37119 16 2 H 1S -0.06256 0.04016 -0.47184 -0.00001 -0.29443 17 2S -0.02330 0.01496 -0.28017 0.00000 -0.00295 18 3PX -0.22705 0.14575 -0.22798 0.00001 0.19965 19 3PY -0.08641 0.05546 -0.00653 0.00001 0.26549 20 3PZ 0.14857 0.23145 0.00000 0.58770 -0.28573 21 3 H 1S 0.06605 0.03410 -0.47184 0.00001 -0.22728 22 2S 0.02460 0.01270 -0.28017 0.00000 -0.00228 23 3PX 0.23974 0.12376 -0.22798 -0.00001 0.15411 24 3PY 0.06364 -0.23520 0.00327 0.50897 0.16716 25 3PZ -0.14210 0.08140 0.00566 -0.29385 -0.33316 26 4 H 1S -0.00350 -0.07425 -0.47185 0.00000 0.52170 27 2S -0.00130 -0.02765 -0.28017 0.00000 0.00522 28 3PX -0.01269 -0.26951 -0.22798 -0.00001 -0.35377 29 3PY 0.24034 0.04008 0.00327 -0.50896 0.25740 30 3PZ 0.13318 -0.09529 -0.00565 -0.29385 -0.39459 21 22 23 24 25 V V V V V Eigenvalues -- 2.24222 2.34638 2.34639 2.79258 2.95068 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15531 0.00000 3 2PX 0.00000 0.00000 0.00000 0.09995 0.00000 4 2PY -0.13130 0.09005 0.15089 0.00000 0.02486 5 2PZ -0.08940 -0.15088 0.09005 0.00000 0.02664 6 3S 0.00000 0.00002 0.00000 0.40949 -0.00001 7 3PX 0.00001 0.00000 0.00000 0.50873 -0.00001 8 3PY 0.57184 0.03154 0.05283 0.00000 -0.25452 9 3PZ 0.38935 -0.05285 0.03153 -0.00002 -0.27277 10 4XX 0.00000 0.00001 -0.00001 0.76676 -0.00002 11 4YY -0.32145 0.17866 0.29936 -0.29375 -0.44835 12 4ZZ 0.32145 -0.17867 -0.29935 -0.29377 0.44836 13 4XY 0.18701 -0.30218 -0.50632 0.00000 -0.38644 14 4XZ 0.12734 0.50631 -0.30220 -0.00003 -0.41415 15 4YZ 0.25273 0.34566 -0.20630 0.00002 0.55484 16 2 H 1S 0.43242 -0.17528 -0.29368 -0.07341 -0.00569 17 2S 0.00434 0.14000 0.23458 -0.12524 -0.10600 18 3PX -0.29324 -0.30141 -0.50502 -0.56269 -0.26396 19 3PY -0.38992 0.01986 0.03330 -0.30777 -0.06874 20 3PZ -0.19453 0.26252 -0.15667 0.00002 0.57968 21 3 H 1S -0.47119 -0.16669 0.29864 -0.07341 0.00812 22 2S -0.00473 0.13314 -0.23853 -0.12524 0.15139 23 3PX 0.31952 -0.28666 0.51354 -0.56268 0.37698 24 3PY -0.34249 -0.24062 -0.11212 0.15388 0.10557 25 3PZ -0.29288 0.11712 0.10382 0.26656 -0.17433 26 4 H 1S 0.03877 0.34196 -0.00496 -0.07341 -0.00243 27 2S 0.00039 -0.27315 0.00396 -0.12524 -0.04538 28 3PX -0.02629 0.58807 -0.00853 -0.56270 -0.11300 29 3PY -0.28108 0.01554 -0.26500 0.15389 0.67138 30 3PZ -0.20265 -0.03578 -0.15235 -0.26653 0.35365 26 27 28 29 30 V V V V V Eigenvalues -- 2.95068 3.19852 3.42896 3.42896 3.90461 1 1 N 1S 0.00000 -0.20401 -0.00001 0.00000 -0.43094 2 2S 0.00000 0.72561 0.00004 -0.00001 0.89695 3 2PX 0.00001 0.41191 0.00002 -0.00001 -0.39011 4 2PY 0.02663 0.00001 -0.48311 -0.68777 0.00000 5 2PZ -0.02485 -0.00002 0.68776 -0.48312 0.00000 6 3S 0.00002 2.02298 0.00006 -0.00001 2.56986 7 3PX 0.00002 0.40235 0.00002 -0.00001 0.18348 8 3PY -0.27277 0.00001 -0.56361 -0.80237 0.00000 9 3PZ 0.25452 -0.00004 0.80236 -0.56362 0.00000 10 4XX 0.00002 -0.69943 -0.00001 -0.00001 -1.34713 11 4YY -0.48050 -0.11245 0.47283 0.67313 -1.76462 12 4ZZ 0.48048 -0.11244 -0.47285 -0.67310 -1.76461 13 4XY -0.41417 0.00002 -0.51147 -0.72817 0.00000 14 4XZ 0.38646 -0.00002 0.72815 -0.51150 -0.00001 15 4YZ -0.51770 -0.00001 0.77726 -0.54596 -0.00001 16 2 H 1S -0.00610 -0.41677 -0.59862 -0.85219 0.42436 17 2S -0.11362 -0.45540 -0.37210 -0.52971 -0.38182 18 3PX -0.28291 0.28783 0.26686 0.37988 -0.25282 19 3PY -0.07369 -0.66574 -0.63746 -0.90748 0.43627 20 3PZ -0.54089 0.00000 -0.06904 0.04848 0.00000 21 3 H 1S -0.00188 -0.41677 -0.43872 0.94451 0.42436 22 2S -0.03501 -0.45539 -0.27271 0.58709 -0.38183 23 3PX -0.08717 0.28784 0.19559 -0.42106 -0.25283 24 3PY 0.68033 0.33286 0.29986 -0.47212 -0.21813 25 3PZ -0.36656 0.57655 0.36634 -0.88880 -0.37782 26 4 H 1S 0.00797 -0.41680 1.03729 -0.09231 0.42434 27 2S 0.14860 -0.45542 0.64477 -0.05738 -0.38182 28 3PX 0.37004 0.28784 -0.46240 0.04115 -0.25281 29 3PY 0.15236 0.33289 -0.54582 0.12193 -0.21813 30 3PZ 0.19923 -0.57659 0.96036 -0.04312 0.37781 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 0.00000 7 3PX 0.04941 -0.10652 0.51112 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ 0.00000 0.00000 0.00000 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 0.08173 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 0.58859 7 3PX -0.27933 0.41437 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 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 -0.13016 0.00000 0.00180 17 2S -0.03265 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 -0.03265 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 -0.03265 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 0.21141 27 2S 0.13364 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 0.26542 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 0.02603 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 0.58859 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 0.21141 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 0.79170 3 2PX 0.96720 4 2PY 0.75594 5 2PZ 0.75594 6 3S 0.90995 7 3PX 0.77849 8 3PY 0.39489 9 3PZ 0.39490 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 6.703111 0.337972 0.337973 0.337972 2 H 0.337972 0.487755 -0.032369 -0.032369 3 H 0.337973 -0.032369 0.487755 -0.032369 4 H 0.337972 -0.032369 -0.032369 0.487758 Mulliken charges: 1 1 N -0.717028 2 H 0.239010 3 H 0.239010 4 H 0.239008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 96.8362 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= -13.4241 YY= -6.1591 ZZ= -6.1591 XY= 0.9384 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8433 YY= 2.4216 ZZ= 2.4216 XY= 0.9384 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.9067 YYY= -10.1590 ZZZ= -0.0001 XYY= 9.1677 XXY= -6.8221 XXZ= -0.0002 XZZ= 8.6908 YZZ= -2.3612 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.9990 YYYY= -20.8231 ZZZZ= -9.7162 XXXY= 22.3131 XXXZ= 0.0004 YYYX= 14.1595 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -18.8864 XXZZ= -15.4194 YYZZ= -4.0479 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 3.7493 N-N= 1.189449304681D+01 E-N=-1.556685178635D+02 KE= 5.604584066399D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305681 21.960789 2 O -0.844660 1.812562 3 O -0.450298 1.310114 4 O -0.450295 1.310110 5 O -0.253177 1.629345 6 V 0.079852 1.024137 7 V 0.169225 1.055080 8 V 0.169227 1.055074 9 V 0.678510 1.653213 10 V 0.678513 1.653213 11 V 0.714369 2.707926 12 V 0.875552 2.900603 13 V 0.875554 2.900607 14 V 0.885534 2.592110 15 V 1.133726 2.048002 16 V 1.418782 2.413204 17 V 1.418784 2.413206 18 V 1.830498 2.869816 19 V 2.093776 2.922632 20 V 2.242217 3.248039 21 V 2.242218 3.248027 22 V 2.346384 3.392887 23 V 2.346392 3.392909 24 V 2.792576 3.726782 25 V 2.950679 3.924523 26 V 2.950680 3.924523 27 V 3.198520 5.751733 28 V 3.428958 5.351893 29 V 3.428961 5.351923 30 V 3.904606 8.821265 Total kinetic energy from orbitals= 5.604584066399D+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 Energy 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) 1.53304 -0.57737 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) 1.83296 -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 2.29434 13 N 1 dyz Ryd( 3d) 0.00016 2.41117 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16256 15 N 1 dz2 Ryd( 3d) 0.00060 2.32830 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 2.31979 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 0.13595 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 2.47317 30 H 4 pz Ryd( 2p) 0.00048 2.77994 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 0.2910 -0.0052 0.4077 0.0138 -0.7062 -0.0239 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 0.5037 -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 0.8531 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 0.0000 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 0.8531 0.5218 0.0008 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 -0.60416 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 2.40937 14. RY*( 9) N 1 0.00000 2.16323 15. RY*( 10) N 1 0.00000 2.32725 16. RY*( 1) H 2 0.00112 1.11323 17. RY*( 2) H 2 0.00045 1.84851 18. RY*( 3) H 2 0.00034 2.31979 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11323 21. RY*( 2) H 3 0.00045 1.84852 22. RY*( 3) H 3 0.00034 2.31979 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11322 25. RY*( 2) H 4 0.00045 1.84852 26. RY*( 3) H 4 0.00034 2.31979 27. RY*( 4) H 4 0.00000 2.94716 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 0.48617 ------------------------------- 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-262|SP|RB3LYP|6-31G(d,p)|H3N1|CR1411|11-Oct -2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||N H3 Energy||0,1|N,0,-1.39235111,0.50819304,0.000007|H,0,-0.99490408,-0. 42898703,-0.000003|H,0,-0.99488707,0.97678407,0.81161906|H,0,-0.994907 08,0.97678307,-0.81162306||Version=EM64W-G09RevD.01|HF=-56.5577686|RMS D=3.656e-010|Dipole=0.7264629,-0.0000021,-0.0000117|Quadrupole=-3.6008 57,1.8004323,1.8004247,0.6976699,0.0000565,-0.0000038|PG=C01 [X(H3N1)] ||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 13:02:32 2013.