Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/NH3/Gau-5126.inp" -scrdir="/Users/yf1411/Documents/NH3/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5151. 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: EM64M-G09RevD.01 24-Apr-2013 31-Jan-2014 ****************************************** %chk=NH3_NBO_NEW.chk ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------- NH3 NBO ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.14789 -0.29041 0.00004 H 0.24954 -1.22766 -0.00005 H 0.24956 0.17829 0.81168 H 0.24952 0.17824 -0.81167 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.147893 -0.290410 0.000044 2 1 0 0.249542 -1.227656 -0.000047 3 1 0 0.249560 0.178293 0.811675 4 1 0 0.249517 0.178237 -0.811673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018030 0.000000 3 H 1.018035 1.623449 0.000000 4 H 1.018061 1.623352 1.623348 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): 293.7136443 293.6769403 190.2786814 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 11.8936918346 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= 2.19D-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) = -56.5577685436 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30570 -0.84463 -0.45030 -0.45026 -0.25317 Alpha virt. eigenvalues -- 0.07984 0.16920 0.16921 0.67851 0.67855 Alpha virt. eigenvalues -- 0.71437 0.87551 0.87553 0.88544 1.13369 Alpha virt. eigenvalues -- 1.41877 1.41882 1.83050 2.09371 2.24206 Alpha virt. eigenvalues -- 2.24212 2.34630 2.34639 2.79241 2.95056 Alpha virt. eigenvalues -- 2.95059 3.19836 3.42884 3.42885 3.90457 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30570 -0.84463 -0.45030 -0.45026 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00000 -0.00001 0.07653 2 2S 0.03460 0.41532 0.00000 0.00001 -0.16190 3 2PX 0.00146 0.10801 0.00000 0.00001 0.55314 4 2PY 0.00000 0.00000 0.42310 -0.22407 0.00000 5 2PZ 0.00000 -0.00001 0.22407 0.42310 -0.00001 6 3S 0.00385 0.41235 0.00000 0.00002 -0.35250 7 3PX -0.00028 0.04823 0.00000 0.00001 0.45262 8 3PY 0.00000 0.00000 0.20363 -0.10785 0.00000 9 3PZ 0.00000 0.00000 0.10784 0.20365 -0.00001 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 -0.01041 0.00551 -0.00275 12 4ZZ -0.00795 -0.00785 0.01041 -0.00552 -0.00275 13 4XY 0.00000 0.00000 0.02635 -0.01395 0.00000 14 4XZ 0.00000 0.00000 0.01396 0.02635 0.00000 15 4YZ 0.00000 0.00000 0.00636 0.01202 0.00000 16 2 H 1S 0.00011 0.14702 -0.24958 0.13217 0.06580 17 2S -0.00042 0.02021 -0.18538 0.09818 0.06995 18 3PX 0.00007 -0.00522 0.00607 -0.00322 0.01563 19 3PY -0.00024 0.01834 -0.00626 0.00331 0.00422 20 3PZ 0.00000 0.00000 0.00613 0.01158 0.00000 21 3 H 1S 0.00011 0.14702 0.23926 0.15004 0.06580 22 2S -0.00042 0.02021 0.17772 0.11146 0.06995 23 3PX 0.00007 -0.00522 -0.00582 -0.00365 0.01563 24 3PY 0.00012 -0.00917 0.00303 -0.01150 -0.00211 25 3PZ 0.00021 -0.01588 -0.00868 0.00229 -0.00365 26 4 H 1S 0.00011 0.14702 0.01032 -0.28223 0.06579 27 2S -0.00042 0.02021 0.00767 -0.20966 0.06994 28 3PX 0.00007 -0.00522 -0.00025 0.00687 0.01563 29 3PY 0.00012 -0.00917 0.01121 0.00395 -0.00211 30 3PZ -0.00021 0.01588 0.00677 -0.00589 0.00365 6 7 8 9 10 V V V V V Eigenvalues -- 0.07984 0.16920 0.16921 0.67851 0.67855 1 1 N 1S -0.12779 -0.00001 0.00000 -0.00001 0.00000 2 2S 0.16742 0.00001 0.00000 -0.00002 0.00000 3 2PX 0.19608 0.00002 0.00000 -0.00008 0.00001 4 2PY 0.00002 -0.17995 0.37506 0.16175 -0.30625 5 2PZ -0.00003 0.37506 0.17994 -0.30625 -0.16175 6 3S 1.81035 0.00012 -0.00004 0.00012 -0.00002 7 3PX 0.47372 0.00006 0.00000 0.00016 -0.00001 8 3PY 0.00005 -0.43352 0.90366 -0.50784 0.96180 9 3PZ -0.00007 0.90359 0.43356 0.96155 0.50797 10 4XX -0.03140 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04056 -0.00270 0.00562 -0.05514 0.10436 12 4ZZ -0.04056 0.00269 -0.00562 0.05511 -0.10435 13 4XY 0.00000 -0.00626 0.01306 0.04030 -0.07633 14 4XZ 0.00000 0.01306 0.00627 -0.07631 -0.04032 15 4YZ 0.00000 -0.00649 -0.00311 -0.12051 -0.06364 16 2 H 1S -0.05317 -0.04464 0.09298 -0.36030 0.68208 17 2S -0.91760 -0.70585 1.47121 0.07049 -0.13314 18 3PX -0.00265 -0.00233 0.00486 -0.00745 0.01412 19 3PY 0.00815 0.00006 -0.00012 -0.00388 0.00737 20 3PZ 0.00000 0.00727 0.00349 0.04786 0.02529 21 3 H 1S -0.05318 -0.05825 -0.08512 -0.41064 -0.65301 22 2S -0.91763 -0.92116 -1.34686 0.08034 0.12748 23 3PX -0.00265 -0.00304 -0.00445 -0.00849 -0.01352 24 3PY -0.00408 -0.00580 0.00388 -0.03747 0.02849 25 3PZ -0.00706 0.00326 -0.00237 0.02674 -0.00830 26 4 H 1S -0.05317 0.10286 -0.00786 0.77075 -0.02906 27 2S -0.91765 1.62689 -0.12430 -0.15078 0.00568 28 3PX -0.00265 0.00537 -0.00041 0.01595 -0.00060 29 3PY -0.00408 0.00060 0.00695 -0.00240 0.04701 30 3PZ 0.00706 0.00019 0.00402 0.00824 0.02678 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87551 0.87553 0.88544 1.13369 1 1 N 1S -0.01151 -0.00005 0.00002 0.06787 -0.07921 2 2S 0.12795 0.00055 -0.00017 -0.67768 -1.49884 3 2PX -0.96693 0.00002 -0.00002 -0.07963 -0.15967 4 2PY -0.00003 0.38772 -0.79831 0.00050 -0.00001 5 2PZ 0.00006 -0.79832 -0.38772 -0.00053 0.00001 6 3S 0.16741 -0.00088 0.00027 1.06753 3.94901 7 3PX 1.13529 0.00009 0.00000 -0.05484 0.74720 8 3PY 0.00008 -0.67682 1.39360 -0.00094 0.00008 9 3PZ -0.00013 1.39357 0.67684 0.00102 -0.00014 10 4XX 0.04335 0.00017 -0.00005 -0.21485 -0.04257 11 4YY 0.08155 0.06376 -0.13133 0.05907 -0.37783 12 4ZZ 0.08153 -0.06383 0.13135 0.05889 -0.37781 13 4XY 0.00000 -0.05619 0.11575 -0.00006 -0.00003 14 4XZ 0.00000 0.11571 0.05622 0.00006 0.00003 15 4YZ 0.00001 0.15167 0.07365 0.00012 -0.00002 16 2 H 1S -0.00335 0.20129 -0.41532 0.64653 -0.30278 17 2S -0.20537 -0.69186 1.42536 -0.58713 -0.77971 18 3PX 0.00870 0.03362 -0.06923 -0.01073 0.08701 19 3PY -0.05280 -0.06452 0.13302 -0.11201 0.01877 20 3PZ -0.00001 -0.03269 -0.01586 -0.00003 0.00001 21 3 H 1S -0.00337 0.25842 0.38265 0.64639 -0.30279 22 2S -0.20537 -0.88788 -1.31248 -0.58661 -0.77969 23 3PX 0.00870 0.04314 0.06373 -0.01076 0.08701 24 3PY 0.02640 0.06747 0.04363 0.05601 -0.00939 25 3PZ 0.04572 0.05667 0.11628 0.09694 -0.01625 26 4 H 1S -0.00343 -0.46118 0.03314 0.64604 -0.30290 27 2S -0.20539 1.58114 -0.11332 -0.58495 -0.77962 28 3PX 0.00870 -0.07674 0.00549 -0.01083 0.08697 29 3PY 0.02640 -0.07605 -0.02610 0.05591 -0.00938 30 3PZ -0.04572 0.12653 -0.02730 -0.09682 0.01624 16 17 18 19 20 V V V V V Eigenvalues -- 1.41877 1.41882 1.83050 2.09371 2.24206 1 1 N 1S 0.00000 0.00001 -0.06527 0.00000 0.00000 2 2S 0.00000 0.00006 -0.65052 0.00000 0.00000 3 2PX 0.00000 0.00001 -0.01952 0.00000 0.00000 4 2PY -0.01697 0.00919 -0.00002 0.00007 -0.13783 5 2PZ -0.00919 -0.01697 0.00002 0.00004 -0.07919 6 3S 0.00001 -0.00018 1.92930 0.00000 -0.00001 7 3PX 0.00000 -0.00002 0.68209 0.00000 0.00000 8 3PY -0.13672 0.07402 0.00003 -0.00029 0.59991 9 3PZ -0.07403 -0.13671 -0.00006 -0.00019 0.34467 10 4XX 0.00002 -0.00006 -0.87791 0.00000 0.00001 11 4YY 0.31459 -0.17026 0.25686 0.00019 -0.33725 12 4ZZ -0.31461 0.17036 0.25683 -0.00019 0.33725 13 4XY 0.45538 -0.24662 0.00001 -0.00016 0.19630 14 4XZ 0.24657 0.45546 0.00001 -0.00011 0.11280 15 4YZ -0.19670 -0.36321 0.00003 -0.00015 0.22375 16 2 H 1S -0.06537 0.03543 -0.47175 -0.00026 0.45368 17 2S -0.02436 0.01322 -0.28007 -0.00001 0.00455 18 3PX -0.23726 0.12846 -0.22801 0.00015 -0.30747 19 3PY -0.09030 0.04885 -0.00653 0.00014 -0.40897 20 3PZ 0.13097 0.24182 -0.00005 0.58775 -0.17188 21 3 H 1S 0.06334 0.03894 -0.47175 0.00028 -0.45258 22 2S 0.02360 0.01453 -0.28007 0.00001 -0.00452 23 3PX 0.22989 0.14123 -0.22801 -0.00015 0.30671 24 3PY 0.08094 -0.22977 0.00331 0.50908 -0.35395 25 3PZ -0.14778 0.07064 0.00563 -0.29375 -0.26675 26 4 H 1S 0.00203 -0.07428 -0.47175 -0.00002 -0.00109 27 2S 0.00075 -0.02765 -0.28005 0.00000 -0.00002 28 3PX 0.00738 -0.26978 -0.22796 0.00000 0.00075 29 3PY 0.23668 0.05784 0.00326 -0.50887 -0.30007 30 3PZ 0.13989 -0.08514 -0.00563 -0.29379 -0.17210 21 22 23 24 25 V V V V V Eigenvalues -- 2.24212 2.34630 2.34639 2.79241 2.95056 1 1 N 1S 0.00000 -0.00001 0.00000 0.00258 0.00001 2 2S 0.00003 -0.00001 0.00000 -0.15525 -0.00010 3 2PX 0.00000 0.00001 0.00000 0.09989 -0.00013 4 2PY 0.07920 0.08125 -0.15575 -0.00002 -0.01820 5 2PZ -0.13785 -0.15570 -0.08128 0.00003 0.03146 6 3S -0.00001 0.00009 -0.00002 0.40940 -0.00020 7 3PX 0.00003 0.00005 -0.00001 0.50867 -0.00016 8 3PY -0.34458 0.02864 -0.05476 0.00005 0.18681 9 3PZ 0.59972 -0.05489 -0.02858 -0.00008 -0.32299 10 4XX 0.00003 0.00007 0.00001 0.76662 -0.00022 11 4YY 0.19379 0.16114 -0.30894 -0.29362 0.32900 12 4ZZ -0.19383 -0.16124 0.30893 -0.29381 -0.32891 13 4XY -0.11280 -0.27271 0.52269 0.00012 0.28363 14 4XZ 0.19635 0.52261 0.27276 -0.00021 -0.49036 15 4YZ 0.38951 0.35665 0.18614 0.00015 0.65672 16 2 H 1S -0.26067 -0.15812 0.30303 -0.07335 0.00422 17 2S -0.00251 0.12638 -0.24221 -0.12524 0.07793 18 3PX 0.17656 -0.27219 0.52151 -0.56258 0.19381 19 3PY 0.23501 0.01781 -0.03432 -0.30778 0.05069 20 3PZ -0.29962 0.27117 0.14153 0.00016 0.68627 21 3 H 1S -0.26257 -0.18333 -0.28845 -0.07336 0.00421 22 2S -0.00251 0.14655 0.23057 -0.12524 0.07772 23 3PX 0.17783 -0.31563 -0.49643 -0.56259 0.19327 24 3PY 0.14052 -0.23386 0.12579 0.15375 -0.62014 25 3PZ -0.35448 0.11117 -0.11034 0.26664 0.29965 26 4 H 1S 0.52324 0.34137 -0.01457 -0.07338 -0.00833 27 2S 0.00504 -0.27297 0.01165 -0.12521 -0.15537 28 3PX -0.35447 0.58772 -0.02506 -0.56280 -0.38677 29 3PY 0.23522 0.03057 0.26370 0.15385 0.04978 30 3PZ -0.40888 -0.02691 0.15416 -0.26650 -0.08747 26 27 28 29 30 V V V V V Eigenvalues -- 2.95059 3.19836 3.42884 3.42885 3.90457 1 1 N 1S 0.00000 -0.20401 0.00000 -0.00004 -0.43093 2 2S 0.00000 0.72529 0.00000 0.00025 0.89723 3 2PX 0.00001 0.41176 -0.00001 0.00011 -0.38995 4 2PY 0.03157 0.00008 -0.66304 -0.51618 0.00002 5 2PZ 0.01826 -0.00012 -0.51622 0.66292 -0.00001 6 3S 0.00002 2.02292 0.00000 0.00034 2.56963 7 3PX 0.00001 0.40231 -0.00001 0.00006 0.18343 8 3PY -0.32293 0.00018 -0.77374 -0.60235 0.00002 9 3PZ -0.18678 -0.00025 -0.60240 0.77358 -0.00003 10 4XX 0.00001 -0.69950 -0.00002 -0.00013 -1.34710 11 4YY -0.56886 -0.11231 0.64896 0.50534 -1.76465 12 4ZZ 0.56886 -0.11239 -0.64893 -0.50551 -1.76448 13 4XY -0.49027 0.00017 -0.70212 -0.54654 0.00000 14 4XZ -0.28356 -0.00022 -0.54663 0.70190 -0.00001 15 4YZ 0.37993 0.00009 -0.58349 0.74963 -0.00015 16 2 H 1S -0.00723 -0.41660 -0.82157 -0.63970 0.42429 17 2S -0.13450 -0.45532 -0.51077 -0.39772 -0.38177 18 3PX -0.33491 0.28783 0.36621 0.28524 -0.25280 19 3PY -0.08727 -0.66563 -0.87501 -0.68134 0.43624 20 3PZ 0.39697 0.00009 0.05168 -0.06656 -0.00001 21 3 H 1S 0.00723 -0.41664 0.96473 -0.39168 0.42427 22 2S 0.13461 -0.45535 0.59977 -0.24353 -0.38177 23 3PX 0.33520 0.28784 -0.43007 0.17470 -0.25280 24 3PY 0.29919 0.33274 -0.48638 0.27626 -0.21811 25 3PZ -0.27357 0.57654 -0.90563 0.32223 -0.37779 26 4 H 1S -0.00001 -0.41684 -0.14318 1.03117 0.42412 27 2S -0.00013 -0.45553 -0.08901 0.64105 -0.38175 28 3PX -0.00030 0.28778 0.06384 -0.45969 -0.25269 29 3PY 0.68658 0.33295 0.14864 -0.53911 -0.21808 30 3PZ 0.39629 -0.57671 -0.09028 0.95696 0.37773 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.04429 -0.08928 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45844 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.45844 6 3S -0.21146 0.45692 -0.30087 -0.00001 0.00002 7 3PX 0.04941 -0.10651 0.51114 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 -0.00001 9 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.22066 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 0.02855 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02855 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10456 -0.27042 -0.00001 17 2S 0.00179 -0.00589 0.08175 -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 0.10082 0.10456 0.13522 0.23418 22 2S 0.00179 -0.00589 0.08175 0.10043 0.17396 23 3PX 0.00462 -0.00939 0.01617 -0.00329 -0.00570 24 3PY 0.00359 -0.00693 -0.00431 0.00771 -0.00837 25 3PZ 0.00621 -0.01199 -0.00747 -0.00837 -0.00195 26 4 H 1S -0.04859 0.10081 0.10454 0.13521 -0.23420 27 2S 0.00179 -0.00589 0.08173 0.10045 -0.17398 28 3PX 0.00461 -0.00939 0.01617 -0.00329 0.00570 29 3PY 0.00359 -0.00692 -0.00431 0.00771 0.00837 30 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 6 7 8 9 10 6 3S 0.58861 7 3PX -0.27932 0.41438 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00001 -0.00001 -0.00001 0.10621 10 4XX -0.03540 0.03301 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 0.07487 0.07375 -0.13015 0.00000 0.00180 17 2S -0.03264 0.06527 -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 0.11271 0.00180 22 2S -0.03264 0.06527 0.04834 0.08373 0.00484 23 3PX -0.01532 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 0.07485 0.07374 0.06508 -0.11273 0.00180 27 2S -0.03265 0.06526 0.04835 -0.08374 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 -0.00932 -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 0.01458 0.00665 22 2S -0.00317 0.00177 0.00626 0.01083 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 0.21140 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 -0.02788 -0.04410 0.00246 0.00395 0.00641 22 2S -0.04410 -0.03340 0.00342 -0.00016 0.00476 23 3PX 0.00246 0.00342 0.00050 -0.00001 -0.00016 24 3PY -0.00752 -0.00405 0.00014 -0.00047 -0.00023 25 3PZ -0.00021 0.00251 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02787 -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 -0.00752 -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 0.21140 22 2S 0.13364 0.09862 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 -0.02787 -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 0.21140 27 2S 0.13365 0.09864 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 0.39979 3 2PX 0.00000 0.00000 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45844 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45844 6 3S -0.03634 0.35434 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 0.11459 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 0.02603 0.01324 0.08073 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 0.02603 0.01324 0.02019 0.06054 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 0.01323 0.02018 0.06055 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 0.58861 7 3PX 0.00000 0.41438 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.10621 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 -0.02293 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 0.00064 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03035 0.01593 0.01658 0.04974 0.00036 27 2S -0.02294 0.01370 0.01197 0.03591 0.00188 28 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00064 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 0.21140 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 0.21140 22 2S 0.08797 0.09862 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 0.21140 27 2S 0.08798 0.09864 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 0.75591 5 2PZ 0.75590 6 3S 0.90997 7 3PX 0.77850 8 3PY 0.39490 9 3PZ 0.39492 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 0.51676 17 2S 0.21972 18 3PX 0.00837 19 3PY 0.01165 20 3PZ 0.00448 21 3 H 1S 0.51676 22 2S 0.21972 23 3PX 0.00837 24 3PY 0.00627 25 3PZ 0.00986 26 4 H 1S 0.51675 27 2S 0.21975 28 3PX 0.00837 29 3PY 0.00627 30 3PZ 0.00986 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703174 0.337956 0.337955 0.337948 2 H 0.337956 0.487751 -0.032357 -0.032367 3 H 0.337955 -0.032357 0.487754 -0.032368 4 H 0.337948 -0.032367 -0.032368 0.487786 Mulliken charges: 1 1 N -0.717034 2 H 0.239018 3 H 0.239016 4 H 0.239001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 29.3586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8463 Y= 0.0001 Z= -0.0001 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8286 YY= -6.1589 ZZ= -6.1592 XY= -0.5362 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7797 YY= 0.8900 ZZ= 0.8897 XY= -0.5362 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3684 YYY= 4.5965 ZZZ= -0.0006 XYY= 1.1817 XXY= 2.5638 XXZ= -0.0003 XZZ= 1.0260 YZZ= 2.5578 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.9416 YYYY= -11.9400 ZZZZ= -9.7172 XXXY= -0.6878 XXXZ= 0.0002 YYYX= -1.2287 YYYZ= 0.0004 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -4.0721 XXZZ= -3.3276 YYZZ= -4.2051 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -0.0084 N-N= 1.189369183463D+01 E-N=-1.556667458555D+02 KE= 5.604550755757D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305698 21.960794 2 O -0.844626 1.812544 3 O -0.450299 1.310048 4 O -0.450264 1.310041 5 O -0.253167 1.629328 6 V 0.079836 1.024213 7 V 0.169201 1.055160 8 V 0.169211 1.055119 9 V 0.678508 1.653232 10 V 0.678548 1.653243 11 V 0.714369 2.707996 12 V 0.875510 2.900565 13 V 0.875525 2.900611 14 V 0.885442 2.591868 15 V 1.133687 2.047980 16 V 1.418773 2.413166 17 V 1.418819 2.413210 18 V 1.830498 2.869790 19 V 2.093706 2.922533 20 V 2.242062 3.247965 21 V 2.242118 3.248105 22 V 2.346299 3.392591 23 V 2.346391 3.392780 24 V 2.792409 3.726561 25 V 2.950559 3.924380 26 V 2.950590 3.924435 27 V 3.198355 5.751138 28 V 3.428840 5.351545 29 V 3.428849 5.351358 30 V 3.904575 8.821324 Total kinetic energy from orbitals= 5.604550755757D+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 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 -14.16812 2 N 1 S Val( 2S) 1.53307 -0.57740 3 N 1 S Ryd( 3S) 0.00043 1.20825 4 N 1 S Ryd( 4S) 0.00000 3.73007 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 -0.16300 8 N 1 py Ryd( 3p) 0.00158 0.77570 9 N 1 pz Val( 2p) 1.37252 -0.16300 10 N 1 pz Ryd( 3p) 0.00158 0.77569 11 N 1 dxy Ryd( 3d) 0.00163 2.29425 12 N 1 dxz Ryd( 3d) 0.00163 2.29416 13 N 1 dyz Ryd( 3d) 0.00016 2.41118 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16255 15 N 1 dz2 Ryd( 3d) 0.00060 2.32822 16 H 2 S Val( 1S) 0.62248 0.13591 17 H 2 S Ryd( 2S) 0.00093 0.57865 18 H 2 px Ryd( 2p) 0.00066 2.40550 19 H 2 py Ryd( 2p) 0.00053 2.93323 20 H 2 pz Ryd( 2p) 0.00034 2.31975 21 H 3 S Val( 1S) 0.62248 0.13591 22 H 3 S Ryd( 2S) 0.00093 0.57865 23 H 3 px Ryd( 2p) 0.00066 2.40550 24 H 3 py Ryd( 2p) 0.00039 2.47316 25 H 3 pz Ryd( 2p) 0.00048 2.77980 26 H 4 S Val( 1S) 0.62249 0.13587 27 H 4 S Ryd( 2S) 0.00093 0.57868 28 H 4 px Ryd( 2p) 0.00066 2.40543 29 H 4 py Ryd( 2p) 0.00039 2.47310 30 H 4 pz Ryd( 2p) 0.00048 2.77983 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12518 1.99982 6.11108 0.01429 8.12518 H 2 0.37506 0.00000 0.62248 0.00246 0.62494 H 3 0.37506 0.00000 0.62248 0.00246 0.62494 H 4 0.37506 0.00000 0.62249 0.00246 0.62494 ======================================================================= * Total * 0.00000 1.99982 7.97853 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97853 ( 99.7316% 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 9.99429 0.00571 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 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 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( 24.87%)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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2910 -0.0052 0.4078 0.0138 0.7062 0.0239 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 0.4078 0.0138 -0.7063 -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( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.5219 -0.0017 0.0001 17. (0.00045) RY*( 2) H 2 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.8435 -0.1500 0.0010 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 -0.0008 -0.0001 -1.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.5219 0.0007 0.0016 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5158 -0.8435 0.0741 0.1305 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 -0.0008 0.8661 -0.4999 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 -0.0016 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8436 0.0749 -0.1299 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( 24.87%)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( 24.87%)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 -0.60415 2. BD ( 1) N 1 - H 3 1.99909 -0.60414 3. BD ( 1) N 1 - H 4 1.99909 -0.60411 4. CR ( 1) N 1 1.99982 -14.16772 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),25(v) 17(v),21(v) 6. RY*( 1) N 1 0.00000 1.20789 7. RY*( 2) N 1 0.00000 3.73007 8. RY*( 3) N 1 0.00000 0.73750 9. RY*( 4) N 1 0.00000 0.77343 10. RY*( 5) N 1 0.00000 0.77342 11. RY*( 6) N 1 0.00000 2.29036 12. RY*( 7) N 1 0.00000 2.29026 13. RY*( 8) N 1 0.00000 2.40938 14. RY*( 9) N 1 0.00000 2.16322 15. RY*( 10) N 1 0.00000 2.32717 16. RY*( 1) H 2 0.00112 1.11344 17. RY*( 2) H 2 0.00045 1.84827 18. RY*( 3) H 2 0.00034 2.31975 19. RY*( 4) H 2 0.00000 2.94704 20. RY*( 1) H 3 0.00112 1.11343 21. RY*( 2) H 3 0.00045 1.84828 22. RY*( 3) H 3 0.00034 2.31975 23. RY*( 4) H 3 0.00000 2.94703 24. RY*( 1) H 4 0.00112 1.11320 25. RY*( 2) H 4 0.00045 1.84850 26. RY*( 3) H 4 0.00034 2.31974 27. RY*( 4) H 4 0.00000 2.94699 28. BD*( 1) N 1 - H 2 0.00000 0.48609 29. BD*( 1) N 1 - H 3 0.00000 0.48608 30. BD*( 1) N 1 - H 4 0.00000 0.48603 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CH-MACTEACH02\SP\RB3LYP\6-31G(d,p)\H3N1\YF1411\31-Jan-2014\0\ \# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\NH3 NBO\\ 0,1\N,0,-0.147893,-0.29041,0.000044\H,0,0.249542,-1.227656,-0.000047\H ,0,0.24956,0.178293,0.811675\H,0,0.249517,0.178237,-0.811673\\Version= EM64M-G09RevD.01\HF=-56.5577685\RMSD=3.654e-10\Dipole=0.7264,0.0000281 ,-0.0000582\Quadrupole=-1.3231733,0.6616836,0.6614897,-0.3986217,0.000 0643,0.0002032\PG=C01 [X(H3N1)]\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 10.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 31 11:42:12 2014.