Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83060/Gau-6640.inp" -scrdir="/home/scan-user-1/run/83060/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6641. 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: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5757845.cx1b/rwf ---------------------------------------------------------- # 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 Molecular Orbitals ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 H -0.81733 -0.45855 -0.27821 H 0.80579 -0.47855 -0.27821 H 0.01155 0.9371 -0.27821 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119233 2 1 0 -0.817330 -0.458552 -0.278212 3 1 0 0.805785 -0.478549 -0.278211 4 1 0 0.011546 0.937101 -0.278211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623238 0.000000 4 H 1.017965 1.623232 1.623232 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): 293.7341274 293.7317580 190.3135961 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 11.8945814940 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) = -56.5577685446 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 1.13373 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95070 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16191 3 2PX 0.00000 0.00000 0.47540 -0.05683 0.00000 4 2PY 0.00000 0.00000 0.05683 0.47540 0.00000 5 2PZ -0.00146 -0.10802 0.00000 0.00000 0.55313 6 3S 0.00385 0.41232 0.00000 0.00000 0.35251 7 3PX 0.00000 0.00000 0.22880 -0.02735 0.00000 8 3PY 0.00000 0.00000 0.02735 0.22880 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45261 10 4XX -0.00795 -0.00785 -0.00183 -0.01164 0.00275 11 4YY -0.00795 -0.00785 0.00183 0.01164 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 -0.01344 0.00211 0.00000 14 4XZ 0.00000 0.00000 -0.02961 0.00354 0.00000 15 4YZ 0.00000 0.00000 -0.00354 -0.02961 0.00000 16 2 H 1S 0.00011 0.14703 -0.26096 -0.10797 -0.06580 17 2S -0.00042 0.02021 -0.19384 -0.08020 -0.06993 18 3PX -0.00021 0.01599 -0.00325 -0.00829 -0.00368 19 3PY -0.00012 0.00897 -0.00757 0.00924 -0.00206 20 3PZ -0.00007 0.00522 -0.00635 -0.00263 0.01563 21 3 H 1S 0.00011 0.14703 0.22399 -0.17201 -0.06580 22 2S -0.00042 0.02021 0.16638 -0.12777 -0.06993 23 3PX 0.00021 -0.01577 -0.00075 0.00902 0.00363 24 3PY -0.00012 0.00936 0.00973 0.00674 -0.00215 25 3PZ -0.00007 0.00522 0.00545 -0.00419 0.01563 26 4 H 1S 0.00011 0.14704 0.03697 0.27999 -0.06580 27 2S -0.00042 0.02021 0.02746 0.20797 -0.06993 28 3PX 0.00000 -0.00023 0.01298 -0.00180 0.00005 29 3PY 0.00024 -0.01834 -0.00109 -0.00700 0.00422 30 3PZ -0.00007 0.00522 0.00090 0.00681 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41590 0.00764 -0.02660 -0.34534 4 2PY 0.00000 0.00764 -0.41590 -0.34534 0.02660 5 2PZ -0.19606 0.00000 0.00000 0.00001 0.00000 6 3S 1.81058 0.00000 -0.00003 0.00001 0.00000 7 3PX 0.00000 1.00214 0.01842 0.08353 1.08452 8 3PY -0.00001 0.01842 -1.00214 1.08452 -0.08353 9 3PZ -0.47376 0.00000 0.00001 -0.00001 0.00000 10 4XX -0.04056 0.00034 -0.00622 0.11791 -0.00471 11 4YY -0.04056 -0.00034 0.00622 -0.11791 0.00471 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00718 0.00040 0.00544 0.13615 14 4XZ 0.00000 -0.01448 -0.00027 0.00663 0.08605 15 4YZ 0.00000 -0.00027 0.01448 0.08605 -0.00663 16 2 H 1S -0.05315 0.09085 -0.04880 0.42795 0.64172 17 2S -0.91771 1.43767 -0.77220 -0.08352 -0.12524 18 3PX 0.00711 0.00176 0.00353 -0.01800 0.02073 19 3PY 0.00399 -0.00338 -0.00616 0.04152 -0.02280 20 3PZ 0.00265 -0.00474 0.00255 -0.00886 -0.01328 21 3 H 1S -0.05315 -0.08769 -0.05428 0.34177 -0.69147 22 2S -0.91771 -1.38759 -0.85895 -0.06671 0.13495 23 3PX -0.00701 0.00207 -0.00356 0.02160 0.01866 24 3PY 0.00416 0.00370 -0.00585 0.04359 0.01681 25 3PZ 0.00265 0.00458 0.00283 -0.00707 0.01431 26 4 H 1S -0.05315 -0.00316 0.10308 -0.76971 0.04975 27 2S -0.91769 -0.05009 1.63118 0.15021 -0.00971 28 3PX -0.00010 0.00805 0.00025 0.00359 0.05399 29 3PY -0.00815 -0.00010 0.00013 0.00826 -0.00120 30 3PZ 0.00265 0.00017 -0.00538 0.01593 -0.00103 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13373 1 1 N 1S 0.01152 0.00000 0.00001 0.06787 -0.07922 2 2S -0.12801 0.00001 -0.00011 -0.67783 -1.49879 3 2PX 0.00000 -0.88746 -0.00012 -0.00001 0.00000 4 2PY 0.00000 -0.00012 0.88746 -0.00015 0.00000 5 2PZ -0.96690 0.00000 0.00001 0.07973 0.15967 6 3S -0.16742 -0.00001 0.00017 1.06780 3.94925 7 3PX 0.00000 1.54925 0.00021 0.00002 0.00000 8 3PY 0.00001 0.00021 -1.54924 0.00025 0.00001 9 3PZ 1.13534 0.00000 0.00001 0.05471 -0.74733 10 4XX -0.08155 -0.00542 0.14596 0.05895 -0.37783 11 4YY -0.08155 0.00542 -0.14594 0.05900 -0.37783 12 4ZZ -0.04337 0.00000 -0.00004 -0.21488 -0.04251 13 4XY 0.00000 -0.16853 -0.00625 0.00000 0.00000 14 4XZ 0.00000 -0.12870 -0.00002 0.00000 0.00000 15 4YZ 0.00000 -0.00002 0.12870 -0.00002 0.00000 16 2 H 1S 0.00346 -0.40286 0.22605 0.64624 -0.30288 17 2S 0.20536 1.38229 -0.77536 -0.58610 -0.77973 18 3PX 0.04605 0.10382 -0.07864 -0.09763 0.01639 19 3PY 0.02584 0.07864 -0.00776 -0.05478 0.00919 20 3PZ 0.00869 0.06714 -0.03765 0.01077 -0.08701 21 3 H 1S 0.00346 0.39709 0.23601 0.64625 -0.30288 22 2S 0.20536 -1.36253 -0.80956 -0.58613 -0.77973 23 3PX -0.04540 0.09986 0.08094 0.09625 -0.01616 24 3PY 0.02696 -0.08090 -0.01171 -0.05717 0.00959 25 3PZ 0.00869 -0.06618 -0.03931 0.01077 -0.08701 26 4 H 1S 0.00345 0.00574 -0.46174 0.64636 -0.30288 27 2S 0.20536 -0.01973 1.58463 -0.58651 -0.77975 28 3PX -0.00065 -0.03633 -0.00227 0.00138 -0.00023 29 3PY -0.05280 0.00229 -0.14788 0.11198 -0.01879 30 3PZ 0.00869 -0.00096 0.07697 0.01075 -0.08700 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65058 0.00000 0.00000 3 2PX 0.01931 -0.00086 0.00000 0.00000 -0.15867 4 2PY 0.00086 0.01931 0.00000 0.00000 -0.00720 5 2PZ 0.00000 0.00000 0.01946 0.00000 0.00000 6 3S 0.00000 -0.00001 1.92981 0.00000 0.00000 7 3PX 0.15530 -0.00692 0.00000 0.00001 0.69111 8 3PY 0.00691 0.15530 0.00000 0.00000 0.03137 9 3PZ 0.00000 0.00000 -0.68224 0.00000 0.00000 10 4XX -0.02911 -0.35654 0.25683 0.00000 -0.03198 11 4YY 0.02911 0.35654 0.25682 0.00000 0.03198 12 4ZZ 0.00000 0.00000 -0.87790 0.00000 0.00000 13 4XY -0.41170 0.03361 0.00000 -0.00001 -0.44753 14 4XZ 0.51735 -0.02304 0.00000 -0.00001 -0.22600 15 4YZ 0.02304 0.51735 0.00000 0.00000 -0.01026 16 2 H 1S 0.06638 0.03345 -0.47185 0.00001 0.46738 17 2S 0.02472 0.01246 -0.28017 0.00000 0.00470 18 3PX 0.01941 0.16047 -0.00570 -0.28757 -0.44352 19 3PY 0.15281 -0.19159 -0.00319 0.51255 -0.07078 20 3PZ -0.24094 -0.12142 0.22798 0.00001 0.31695 21 3 H 1S -0.06216 0.04076 -0.47185 -0.00001 -0.43722 22 2S -0.02315 0.01518 -0.28017 0.00000 -0.00440 23 3PX -0.00319 -0.16585 0.00561 -0.30011 -0.43589 24 3PY -0.17352 -0.16900 -0.00333 -0.50531 0.03812 25 3PZ 0.22562 -0.14795 0.22798 -0.00001 -0.29650 26 4 H 1S -0.00422 -0.07421 -0.47185 0.00000 -0.03016 27 2S -0.00157 -0.02764 -0.28018 0.00000 -0.00030 28 3PX -0.27450 0.01688 0.00008 0.58765 -0.34543 29 3PY 0.00921 0.10231 0.00653 -0.00724 -0.02294 30 3PZ 0.01532 0.26937 0.22798 0.00000 -0.02045 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95070 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 0.00720 0.17333 0.02890 0.00000 -0.00117 4 2PY -0.15867 -0.02890 0.17333 0.00000 0.03640 5 2PZ 0.00000 0.00000 0.00000 -0.09996 0.00000 6 3S 0.00002 0.00000 -0.00001 0.40948 -0.00001 7 3PX -0.03137 0.06068 0.01012 0.00000 0.01198 8 3PY 0.69110 -0.01012 0.06066 0.00000 -0.37289 9 3PZ -0.00001 0.00000 0.00000 -0.50872 0.00000 10 4XX -0.38757 -0.04460 0.34577 -0.29376 -0.65562 11 4YY 0.38757 0.04460 -0.34578 -0.29376 0.65562 12 4ZZ -0.00001 0.00000 0.00001 0.76676 0.00000 13 4XY 0.03692 0.39925 0.05150 0.00000 0.05237 14 4XZ 0.01026 0.58162 0.09699 0.00000 -0.01819 15 4YZ -0.22599 -0.09699 0.58163 0.00000 0.56617 16 2 H 1S 0.23501 -0.26669 -0.21413 -0.07341 -0.00384 17 2S 0.00236 0.21301 0.17103 -0.12524 -0.07164 18 3PX -0.03370 -0.06728 0.13781 -0.26842 -0.38476 19 3PY -0.37304 0.18171 -0.19601 -0.15059 0.59084 20 3PZ 0.15938 0.45859 0.36821 0.56269 0.17838 21 3 H 1S 0.28724 0.31879 -0.12390 -0.07341 -0.00448 22 2S 0.00289 -0.25462 0.09896 -0.12524 -0.08360 23 3PX 0.07517 -0.02547 -0.15758 0.26463 0.38789 24 3PY -0.38068 -0.11367 -0.23781 -0.15716 0.54695 25 3PZ 0.19480 -0.54818 0.21305 0.56269 0.20815 26 4 H 1S -0.52227 -0.05210 0.33804 -0.07341 0.00833 27 2S -0.00526 0.04161 -0.26999 -0.12524 0.15524 28 3PX 0.01413 -0.30219 -0.04609 0.00379 -0.03645 29 3PY -0.47114 -0.00219 0.03890 0.30775 -0.10024 30 3PZ -0.35418 0.08958 -0.58125 0.56270 -0.38654 26 27 28 29 30 V V V V V Eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72566 0.00000 0.00002 0.89692 3 2PX 0.03640 0.00000 0.83988 -0.03261 0.00000 4 2PY 0.00117 -0.00001 0.03261 0.83989 0.00000 5 2PZ 0.00000 -0.41191 0.00000 -0.00001 0.39012 6 3S 0.00000 2.02299 0.00000 0.00003 2.56988 7 3PX -0.37289 0.00000 0.97980 -0.03805 0.00000 8 3PY -0.01198 -0.00001 0.03805 0.97980 0.00000 9 3PZ 0.00000 -0.40234 0.00000 -0.00001 -0.18348 10 4XX -0.04536 -0.11243 -0.06227 -0.82025 -1.76463 11 4YY 0.04536 -0.11247 0.06227 0.82025 -1.76463 12 4ZZ 0.00000 -0.69944 0.00000 -0.00001 -1.34712 13 4XY -0.75705 0.00000 -0.94713 0.07190 0.00000 14 4XZ 0.56617 0.00000 -0.88917 0.03453 0.00000 15 4YZ 0.01819 0.00001 -0.03453 -0.88917 0.00000 16 2 H 1S -0.00740 -0.41679 0.92734 0.47394 0.42437 17 2S -0.13789 -0.45541 0.57642 0.29459 -0.38183 18 3PX 0.10086 -0.58062 0.84244 0.47689 0.38048 19 3PY -0.36254 -0.32575 0.51666 0.18142 0.21347 20 3PZ 0.34334 -0.28784 0.41338 0.21127 0.25283 21 3 H 1S 0.00703 -0.41679 -0.87412 0.56613 0.42437 22 2S 0.13099 -0.45541 -0.54333 0.35189 -0.38183 23 3PX 0.14476 0.57242 0.77691 -0.55449 -0.37511 24 3PY 0.41010 -0.33996 -0.51474 0.24695 0.22278 25 3PZ -0.32616 -0.28784 -0.38966 0.25236 0.25283 26 4 H 1S 0.00037 -0.41677 -0.05323 -1.04010 0.42438 27 2S 0.00690 -0.45540 -0.03308 -0.64650 -0.38183 28 3PX 0.79195 0.00820 -0.08355 0.01796 -0.00537 29 3PY -0.01423 0.66569 0.05771 1.10743 -0.43624 30 3PZ -0.01718 -0.28783 -0.02373 -0.46364 0.25283 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63525 6 3S -0.21145 0.45689 0.00000 0.00000 0.30088 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51113 10 4XX -0.01305 -0.00618 -0.00042 -0.01127 0.00476 11 4YY -0.01305 -0.00618 0.00042 0.01127 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01302 0.00048 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10083 -0.23585 -0.13232 -0.10456 17 2S 0.00179 -0.00589 -0.17519 -0.09829 -0.08173 18 3PX -0.00626 0.01208 -0.00215 -0.00825 -0.00752 19 3PY -0.00351 0.00678 -0.00825 0.00792 -0.00422 20 3PZ -0.00462 0.00939 -0.00574 -0.00322 0.01617 21 3 H 1S -0.04860 0.10083 0.23252 -0.13809 -0.10456 22 2S 0.00179 -0.00589 0.17271 -0.10257 -0.08173 23 3PX 0.00617 -0.01191 -0.00174 0.00849 0.00742 24 3PY -0.00366 0.00707 0.00849 0.00751 -0.00441 25 3PZ -0.00462 0.00939 0.00566 -0.00336 0.01617 26 4 H 1S -0.04860 0.10083 0.00333 0.27041 -0.10456 27 2S 0.00179 -0.00589 0.00247 0.20086 -0.08173 28 3PX 0.00009 -0.00017 0.01255 -0.00024 0.00011 29 3PY 0.00717 -0.01385 -0.00024 -0.00678 0.00863 30 3PZ -0.00462 0.00939 0.00008 0.00658 0.01617 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27933 0.00000 0.00000 0.41437 10 4XX -0.00459 -0.00020 -0.00543 0.00324 0.00054 11 4YY -0.00459 0.00020 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00626 0.00023 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00003 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07486 -0.11351 -0.06368 -0.07374 0.00080 17 2S -0.03264 -0.08431 -0.04730 -0.06525 0.00188 18 3PX 0.01059 -0.00104 -0.00397 -0.00487 -0.00006 19 3PY 0.00594 -0.00397 0.00381 -0.00273 -0.00034 20 3PZ 0.01532 -0.00276 -0.00155 0.01365 0.00009 21 3 H 1S 0.07486 0.11191 -0.06646 -0.07374 0.00051 22 2S -0.03264 0.08312 -0.04937 -0.06525 0.00167 23 3PX -0.01044 -0.00084 0.00408 0.00480 0.00006 24 3PY 0.00620 0.00408 0.00361 -0.00285 -0.00035 25 3PZ 0.01532 0.00272 -0.00162 0.01365 0.00008 26 4 H 1S 0.07486 0.00160 0.13015 -0.07374 -0.00932 27 2S -0.03264 0.00119 0.09667 -0.06525 -0.00564 28 3PX -0.00015 0.00604 -0.00011 0.00007 0.00000 29 3PY -0.01215 -0.00011 -0.00326 0.00559 0.00047 30 3PZ 0.01533 0.00004 0.00317 0.01365 -0.00016 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ -0.00003 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 -0.00003 0.00000 0.00178 16 2 H 1S -0.00614 0.00180 0.00656 0.01469 0.00824 17 2S -0.00327 0.00483 0.00487 0.01091 0.00612 18 3PX -0.00047 -0.00006 0.00005 0.00013 0.00051 19 3PY 0.00004 -0.00003 0.00024 0.00051 -0.00049 20 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00020 21 3 H 1S -0.00586 0.00180 -0.00675 -0.01448 0.00860 22 2S -0.00306 0.00483 -0.00501 -0.01076 0.00639 23 3PX 0.00047 0.00006 0.00006 0.00011 -0.00053 24 3PY 0.00004 -0.00004 -0.00023 -0.00053 -0.00047 25 3PZ -0.00007 -0.00129 -0.00016 -0.00035 0.00021 26 4 H 1S 0.00398 0.00180 0.00019 -0.00021 -0.01684 27 2S 0.00425 0.00483 0.00014 -0.00015 -0.01251 28 3PX 0.00001 0.00000 -0.00036 -0.00078 0.00001 29 3PY 0.00014 0.00007 0.00000 0.00001 0.00042 30 3PZ 0.00017 -0.00129 0.00000 -0.00001 -0.00041 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX 0.00867 0.00375 0.00070 19 3PY 0.00487 0.00210 0.00020 0.00045 20 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 21 3 H 1S -0.02786 -0.04410 0.00658 -0.00366 -0.00246 22 2S -0.04410 -0.03341 0.00220 -0.00423 -0.00342 23 3PX -0.00667 -0.00230 -0.00068 -0.00012 -0.00009 24 3PY -0.00350 -0.00417 0.00014 0.00015 -0.00013 25 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 4 H 1S -0.02786 -0.04410 0.00031 0.00752 -0.00246 27 2S -0.04410 -0.03341 -0.00246 0.00408 -0.00342 28 3PX -0.00646 -0.00476 -0.00006 -0.00023 -0.00016 29 3PY -0.00387 0.00021 -0.00049 -0.00046 -0.00001 30 3PZ -0.00246 -0.00342 -0.00007 0.00014 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13363 0.09861 23 3PX -0.00855 -0.00370 0.00069 24 3PY 0.00508 0.00220 -0.00020 0.00046 25 3PZ 0.00336 0.00091 -0.00013 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 -0.00012 0.00753 -0.00246 27 2S -0.04410 -0.03341 0.00256 0.00402 -0.00342 28 3PX 0.00636 0.00476 -0.00004 0.00022 0.00016 29 3PY -0.00403 0.00010 0.00048 -0.00048 -0.00001 30 3PZ -0.00246 -0.00342 0.00007 0.00014 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13363 0.09861 28 3PX -0.00012 -0.00005 0.00034 29 3PY -0.00995 -0.00430 0.00001 0.00081 30 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63525 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02604 0.06142 0.01933 0.01324 17 2S 0.00014 -0.00249 0.02741 0.00863 0.00622 18 3PX -0.00026 0.00310 0.00042 0.00158 0.00125 19 3PY -0.00008 0.00098 0.00158 0.00031 0.00039 20 3PZ -0.00009 0.00117 0.00095 0.00030 0.00107 21 3 H 1S -0.00165 0.02604 0.05969 0.02105 0.01324 22 2S 0.00014 -0.00249 0.02664 0.00940 0.00622 23 3PX -0.00025 0.00302 0.00032 0.00167 0.00122 24 3PY -0.00009 0.00106 0.00167 0.00023 0.00043 25 3PZ -0.00009 0.00117 0.00093 0.00033 0.00107 26 4 H 1S -0.00165 0.02604 0.00001 0.08073 0.01324 27 2S 0.00014 -0.00249 0.00001 0.03603 0.00622 28 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 29 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 30 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41437 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.05043 0.01587 0.01593 0.00030 17 2S -0.02293 0.03640 0.01146 0.01370 0.00080 18 3PX 0.00181 -0.00004 0.00045 0.00048 -0.00001 19 3PY 0.00057 0.00045 0.00067 0.00015 -0.00009 20 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 21 3 H 1S 0.03036 0.04902 0.01729 0.01593 0.00019 22 2S -0.02293 0.03538 0.01248 0.01370 0.00071 23 3PX 0.00176 -0.00004 0.00048 0.00047 -0.00001 24 3PY 0.00062 0.00048 0.00062 0.00017 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.00001 0.06630 0.01593 -0.00134 27 2S -0.02294 0.00001 0.04785 0.01370 -0.00213 28 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 29 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 30 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S -0.00134 0.00036 0.00151 0.00294 0.00093 17 2S -0.00129 0.00188 0.00023 0.00045 0.00014 18 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 19 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 20 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 21 3 H 1S -0.00132 0.00036 0.00160 0.00286 0.00101 22 2S -0.00121 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 27 2S 0.00188 0.00188 0.00000 0.00000 0.00059 28 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 29 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 30 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00070 19 3PY 0.00000 0.00000 0.00000 0.00045 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 22 2S -0.00844 -0.01564 0.00026 0.00001 0.00000 23 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00001 0.00027 0.00000 27 2S -0.00844 -0.01564 -0.00015 0.00042 0.00000 28 3PX 0.00014 0.00029 0.00000 0.00001 0.00000 29 3PY 0.00014 -0.00002 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00000 0.00027 0.00000 27 2S -0.00844 -0.01564 -0.00015 0.00042 0.00000 28 3PX 0.00013 0.00028 0.00000 0.00001 0.00000 29 3PY 0.00014 -0.00001 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00034 29 3PY 0.00000 0.00000 0.00000 0.00081 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96721 6 3S 0.90994 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77849 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00993 19 3PY 0.00620 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00978 24 3PY 0.00635 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21969 28 3PX 0.00448 29 3PY 0.01165 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337976 0.337976 0.337976 2 H 0.337976 0.487753 -0.032369 -0.032369 3 H 0.337976 -0.032369 0.487753 -0.032369 4 H 0.337976 -0.032369 -0.032369 0.487752 Mulliken charges: 1 1 N -0.717030 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8544 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0284 YYY= 0.7683 ZZZ= -1.6140 XYY= 0.0284 XXY= -0.7683 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7130 XXXY= 0.0000 XXXZ= 0.0115 YYYX= 0.0000 YYYZ= -0.3113 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3113 YYXZ= -0.0115 ZZXY= 0.0000 N-N= 1.189458149401D+01 E-N=-1.556687149518D+02 KE= 5.604587420651D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305678 21.960789 2 O -0.844662 1.812566 3 O -0.450299 1.310117 4 O -0.450299 1.310121 5 O -0.253177 1.629344 6 V 0.079854 1.024131 7 V 0.169228 1.055069 8 V 0.169229 1.055067 9 V 0.678511 1.653211 10 V 0.678511 1.653213 11 V 0.714369 2.707921 12 V 0.875557 2.900608 13 V 0.875558 2.900609 14 V 0.885540 2.592123 15 V 1.133725 2.048003 16 V 1.418783 2.413208 17 V 1.418785 2.413210 18 V 1.830508 2.869829 19 V 2.093780 2.922639 20 V 2.242221 3.248029 21 V 2.242227 3.248027 22 V 2.346402 3.392924 23 V 2.346403 3.392932 24 V 2.792581 3.726790 25 V 2.950695 3.924539 26 V 2.950699 3.924544 27 V 3.198542 5.751810 28 V 3.428967 5.351955 29 V 3.428972 5.351968 30 V 3.904613 8.821243 Total kinetic energy from orbitals= 5.604587420651D+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 Molecular Orbitals Storage needed: 2904 in NPA, 3721 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53303 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20837 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83297 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41119 12 N 1 dxz Ryd( 3d) 0.00163 2.29434 13 N 1 dyz Ryd( 3d) 0.00163 2.29434 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41119 15 N 1 dz2 Ryd( 3d) 0.00194 2.07970 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) 0.00049 2.78645 19 H 2 py Ryd( 2p) 0.00038 2.46668 20 H 2 pz Ryd( 2p) 0.00066 2.40558 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00048 2.77336 24 H 3 py Ryd( 2p) 0.00039 2.47977 25 H 3 pz Ryd( 2p) 0.00066 2.40558 26 H 4 S Val( 1S) 0.62250 0.13597 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00034 2.31989 29 H 4 py Ryd( 2p) 0.00053 2.93325 30 H 4 pz Ryd( 2p) 0.00066 2.40558 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11103 0.01429 8.12514 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62250 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7112 -0.0241 -0.3990 -0.0135 -0.2910 0.0052 0.0074 0.0245 0.0137 0.0045 0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0252 0.0141 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7012 0.0238 -0.4164 -0.0141 -0.2910 0.0052 -0.0077 -0.0241 0.0143 0.0042 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0249 0.0148 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0100 0.0003 0.8154 0.0277 -0.2910 0.0052 0.0002 -0.0003 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0004 -0.0289 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0008 -0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.1309 -0.0735 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4893 0.8721 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.1290 -0.0767 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5106 0.8598 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.0000 0.0017 -0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.0018 0.1501 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0123 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 209.3 108.7 209.3 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 329.3 108.7 329.3 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 89.3 108.7 89.3 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16767 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20801 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40916 12. RY*( 7) N 1 0.00000 2.29067 13. RY*( 8) N 1 0.00000 2.29044 14. RY*( 9) N 1 0.00000 2.40939 15. RY*( 10) N 1 0.00000 2.08111 16. RY*( 1) H 2 0.00112 1.11325 17. RY*( 2) H 2 0.00045 1.84849 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94718 20. RY*( 1) H 3 0.00112 1.11325 21. RY*( 2) H 3 0.00045 1.84850 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94718 24. RY*( 1) H 4 0.00112 1.11323 25. RY*( 2) H 4 0.00045 1.84851 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94718 28. BD*( 1) N 1 - H 2 0.00000 0.48619 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48620 ------------------------------- 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\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\17-Nov-2013 \0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\NH3 Mo lecular Orbitals\\0,1\N,0,0.,0.,0.119233\H,0,-0.81733,-0.458552,-0.278 212\H,0,0.805785,-0.478549,-0.278211\H,0,0.011546,0.937101,-0.278211\\ Version=ES64L-G09RevD.01\HF=-56.5577685\RMSD=3.574e-10\Dipole=0.000000 5,0.000001,-0.726458\Quadrupole=0.6352695,0.6352548,-1.2705243,0.00000 05,0.0000008,-0.0000018\PG=C01 [X(H3N1)]\\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 19:23:29 2013.