Log. File1NH3MO
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72569/Gau-10588.inp -scrdir=/home/scan-user-1/run/72569/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10589.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
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 C.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, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
22-Feb-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3886056.cx1b/rwf
---------------------------------------------------
# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity
---------------------------------------------------
1/38=1,57=2/1;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1/1,7;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
N 0. 0. 0.11923
H 0. 0.93719 -0.27819
H -0.81163 -0.46859 -0.27819
H 0.81163 -0.46859 -0.27819
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.119226
2 1 0 0.000000 0.937187 -0.278193
3 1 0 -0.811628 -0.468594 -0.278193
4 1 0 0.811628 -0.468594 -0.278193
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.017969 0.000000
3 H 1.017970 1.623256 0.000000
4 H 1.017970 1.623256 1.623256 0.000000
Stoichiometry H3N
Framework group C3[C3(N),X(H3)]
Deg. of freedom 2
Full point group C3 NOp 3
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.119226
2 1 0 0.000000 0.937187 -0.278193
3 1 0 -0.811628 -0.468594 -0.278193
4 1 0 0.811628 -0.468594 -0.278193
---------------------------------------------------------------------
Rotational constants (GHZ): 293.7354251 293.7354251 190.3085034
Standard basis: 6-31G(d,p) (6D, 7F)
There are 30 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.8945506752 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF= 30
NBsUse= 30 1.00D-06 NBFU= 30
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (E) (E) (A)
Virtual (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E)
(A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E)
(A)
The electronic state of the initial guess is 1-A.
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.
Keep R1 ints in memory in canonical form, NReq=1020812.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -56.5577686257 A.U. after 9 cycles
Convg = 0.9290D-08 -V/T = 2.0091
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (E) (E) (A)
Virtual (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E)
(A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E)
(A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317
Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67852 0.67852
Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371
Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220
Alpha virt. eigenvalues -- 2.24220 2.34643 2.34643 2.79254 2.95071
Alpha virt. eigenvalues -- 2.95071 3.19855 3.42896 3.42896 3.90462
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317
1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653
2 2S 0.03460 0.41531 0.00000 0.00000 0.16190
3 2PX 0.00000 0.00000 0.44919 0.16570 0.00000
4 2PY 0.00000 0.00000 -0.16570 0.44919 0.00000
5 2PZ -0.00146 -0.10802 0.00000 0.00000 0.55314
6 3S 0.00385 0.41233 0.00000 0.00000 0.35249
7 3PX 0.00000 0.00000 0.21619 0.07975 0.00000
8 3PY 0.00000 0.00000 -0.07975 0.21619 0.00000
9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45262
10 4XX -0.00795 -0.00785 0.00408 -0.01105 0.00275
11 4YY -0.00795 -0.00785 -0.00408 0.01105 0.00275
12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761
13 4XY 0.00000 0.00000 -0.01276 -0.00471 0.00000
14 4XZ 0.00000 0.00000 -0.02798 -0.01032 0.00000
15 4YZ 0.00000 0.00000 0.01032 -0.02798 0.00000
16 2 H 1S 0.00011 0.14703 -0.09774 0.26497 -0.06579
17 2S -0.00042 0.02021 -0.07260 0.19681 -0.06993
18 3PX 0.00000 0.00000 0.01230 0.00454 0.00000
19 3PY 0.00024 -0.01834 0.00245 -0.00664 0.00422
20 3PZ -0.00007 0.00522 -0.00238 0.00645 0.01563
21 3 H 1S 0.00011 0.14703 -0.18060 -0.21713 -0.06579
22 2S -0.00042 0.02021 -0.13414 -0.16128 -0.06993
23 3PX -0.00021 0.01588 0.00112 -0.00890 -0.00365
24 3PY -0.00012 0.00917 -0.01099 0.00454 -0.00211
25 3PZ -0.00007 0.00522 -0.00439 -0.00528 0.01563
26 4 H 1S 0.00011 0.14703 0.27834 -0.04784 -0.06579
27 2S -0.00042 0.02021 0.20674 -0.03553 -0.06993
28 3PX 0.00021 -0.01588 -0.00493 0.00750 0.00365
29 3PY -0.00012 0.00917 0.00541 0.01059 -0.00211
30 3PZ -0.00007 0.00522 0.00677 -0.00116 0.01563
6 7 8 9 10
V V V V V
Eigenvalues -- 0.07985 0.16923 0.16923 0.67852 0.67852
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 -0.16551 -0.38163 -0.31290 0.14853
4 2PY 0.00000 -0.38163 0.16551 -0.14853 -0.31290
5 2PZ -0.19606 0.00000 0.00000 0.00000 0.00000
6 3S 1.81058 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 -0.39881 -0.91956 0.98267 -0.46644
8 3PY 0.00000 -0.91956 0.39881 0.46644 0.98267
9 3PZ -0.47373 0.00000 0.00000 0.00000 0.00000
10 4XX -0.04056 -0.00571 0.00248 0.05060 0.10661
11 4YY -0.04056 0.00571 -0.00248 -0.05060 -0.10661
12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 -0.00286 -0.00660 0.12310 -0.05843
14 4XZ 0.00000 0.00576 0.01329 0.07796 -0.03701
15 4YZ 0.00000 0.01329 -0.00576 0.03701 0.07796
16 2 H 1S -0.05315 0.09461 -0.04103 -0.33075 -0.69681
17 2S -0.91770 1.49719 -0.64932 0.06454 0.13597
18 3PX 0.00000 -0.00320 -0.00739 0.04889 -0.02321
19 3PY -0.00815 0.00012 -0.00005 0.00357 0.00752
20 3PZ 0.00265 -0.00494 0.00214 0.00685 0.01442
21 3 H 1S -0.05315 -0.08284 -0.06142 0.76883 0.06196
22 2S -0.91770 -1.31092 -0.97195 -0.15002 -0.01209
23 3PX 0.00706 0.00249 -0.00317 0.00936 -0.02639
24 3PY 0.00408 -0.00410 0.00564 0.00038 0.04705
25 3PZ 0.00265 0.00433 0.00321 -0.01591 -0.00128
26 4 H 1S -0.05315 -0.01177 0.10245 -0.43807 0.63484
27 2S -0.91770 -0.18627 1.62127 0.08548 -0.12388
28 3PX -0.00706 -0.00401 -0.00034 0.02637 0.00944
29 3PY 0.00408 -0.00692 -0.00086 0.03621 0.03004
30 3PZ 0.00265 0.00061 -0.00535 0.00907 -0.01314
11 12 13 14 15
V V V V V
Eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371
1 1 N 1S 0.01152 0.00000 0.00000 0.06788 -0.07921
2 2S -0.12800 0.00000 0.00000 -0.67773 -1.49884
3 2PX 0.00000 -0.80541 -0.37269 0.00000 0.00000
4 2PY 0.00000 -0.37269 0.80541 0.00000 0.00000
5 2PZ -0.96691 0.00000 0.00000 0.07972 0.15966
6 3S -0.16742 0.00000 0.00000 1.06756 3.94932
7 3PX 0.00000 1.40602 0.65060 0.00000 0.00000
8 3PY 0.00000 0.65060 -1.40602 0.00000 0.00000
9 3PZ 1.13533 0.00000 0.00000 0.05476 -0.74727
10 4XX -0.08155 -0.06134 0.13255 0.05900 -0.37782
11 4YY -0.08155 0.06134 -0.13255 0.05900 -0.37782
12 4ZZ -0.04337 0.00000 0.00000 -0.21488 -0.04254
13 4XY 0.00000 -0.15306 -0.07082 0.00000 0.00000
14 4XZ 0.00000 -0.11680 -0.05405 0.00000 0.00000
15 4YZ 0.00000 -0.05405 0.11680 0.00000 0.00000
16 2 H 1S 0.00346 0.19397 -0.41918 0.64630 -0.30284
17 2S 0.20535 -0.66555 1.43832 -0.58621 -0.77977
18 3PX 0.00000 -0.03300 -0.01527 0.00000 0.00000
19 3PY -0.05280 0.06212 -0.13425 0.11196 -0.01878
20 3PZ 0.00869 -0.03232 0.06985 0.01077 -0.08700
21 3 H 1S 0.00346 -0.46001 0.04161 0.64630 -0.30284
22 2S 0.20535 1.57840 -0.14277 -0.58621 -0.77977
23 3PX 0.04572 0.12595 -0.02965 -0.09696 0.01626
24 3PY 0.02640 0.07650 0.02470 -0.05598 0.00939
25 3PZ 0.00869 0.07666 -0.00693 0.01077 -0.08700
26 4 H 1S 0.00346 0.26604 0.37757 0.64630 -0.30284
27 2S 0.20535 -0.91285 -1.29555 -0.58621 -0.77977
28 3PX -0.04572 0.05893 0.11519 0.09696 -0.01626
29 3PY 0.02640 -0.06834 -0.04233 -0.05598 0.00939
30 3PZ 0.00869 -0.04433 -0.06292 0.01077 -0.08700
16 17 18 19 20
V V V V V
Eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220
1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000
2 2S 0.00000 0.00000 -0.65055 0.00000 0.00000
3 2PX 0.01901 -0.00352 0.00000 0.00000 -0.15215
4 2PY 0.00352 0.01901 0.00000 0.00000 -0.04559
5 2PZ 0.00000 0.00000 0.01945 0.00000 0.00000
6 3S 0.00000 0.00000 1.92970 0.00000 0.00000
7 3PX 0.15286 -0.02829 0.00000 0.00000 0.66274
8 3PY 0.02829 0.15286 0.00000 0.00000 0.19859
9 3PZ 0.00000 0.00000 -0.68219 0.00000 0.00000
10 4XX -0.06511 -0.35174 0.25683 0.00000 -0.11163
11 4YY 0.06511 0.35174 0.25683 0.00000 0.11163
12 4ZZ 0.00000 0.00000 -0.87790 0.00000 0.00000
13 4XY -0.40615 0.07518 0.00000 0.00000 -0.43017
14 4XZ 0.50923 -0.09426 0.00000 0.00000 -0.21672
15 4YZ 0.09426 0.50923 0.00000 0.00000 -0.06494
16 2 H 1S -0.01353 -0.07310 -0.47183 0.00000 -0.15017
17 2S -0.00504 -0.02723 -0.28015 0.00000 -0.00152
18 3PX -0.27043 0.05006 0.00000 0.58770 -0.33115
19 3PY 0.01869 0.10096 0.00652 0.00000 -0.13539
20 3PZ 0.04911 0.26531 0.22799 0.00000 -0.10183
21 3 H 1S 0.07007 0.02483 -0.47183 0.00000 0.50909
22 2S 0.02610 0.00925 -0.28015 0.00000 0.00514
23 3PX 0.03788 0.15931 -0.00565 -0.29385 -0.43733
24 3PY 0.12795 -0.20735 -0.00326 0.50897 -0.16053
25 3PZ -0.25432 -0.09013 0.22799 0.00000 0.34521
26 4 H 1S -0.05654 0.04827 -0.47183 0.00000 -0.35892
27 2S -0.02106 0.01798 -0.28015 0.00000 -0.00362
28 3PX -0.02165 -0.16232 0.00565 -0.29385 -0.40601
29 3PY -0.19369 -0.14781 -0.00326 -0.50897 -0.05601
30 3PZ 0.20521 -0.17519 0.22799 0.00000 -0.24338
21 22 23 24 25
V V V V V
Eigenvalues -- 2.24220 2.34643 2.34643 2.79254 2.95071
1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000
2 2S 0.00000 0.00000 0.00000 -0.15526 0.00000
3 2PX 0.04559 -0.12166 0.12679 0.00000 0.03378
4 2PY -0.15215 0.12679 0.12166 0.00000 -0.01356
5 2PZ 0.00000 0.00000 0.00000 -0.09997 0.00000
6 3S 0.00000 0.00000 0.00000 0.40942 0.00000
7 3PX -0.19859 -0.04260 0.04440 0.00000 -0.34625
8 3PY 0.66274 0.04440 0.04260 0.00000 0.13902
9 3PZ 0.00000 0.00000 0.00000 -0.50869 0.00000
10 4XX -0.37254 0.25155 0.24136 -0.29374 0.24485
11 4YY 0.37254 -0.25155 -0.24136 -0.29374 -0.24485
12 4ZZ 0.00000 0.00000 0.00000 0.76673 0.00000
13 4XY 0.12890 -0.27870 0.29047 0.00000 -0.70420
14 4XZ 0.06494 -0.40825 0.42548 0.00000 0.52569
15 4YZ -0.21672 0.42548 0.40825 0.00000 -0.21106
16 2 H 1S -0.50114 0.24678 0.23678 -0.07339 -0.00311
17 2S -0.00506 -0.19712 -0.18913 -0.12524 -0.05791
18 3PX 0.09923 0.21166 -0.22059 0.00000 0.73576
19 3PY -0.45184 0.02798 0.02685 0.30778 0.03756
20 3PZ -0.33982 -0.42438 -0.40719 0.56269 0.14416
21 3 H 1S 0.12052 0.08167 -0.33211 -0.07339 -0.00515
22 2S 0.00122 -0.06524 0.26528 -0.12524 -0.09596
23 3PX 0.07409 0.14041 0.06912 -0.26654 0.25795
24 3PY -0.34567 -0.26172 -0.04439 -0.15389 -0.57126
25 3PZ 0.08172 -0.14045 0.57112 0.56269 0.23887
26 4 H 1S 0.38062 -0.32845 0.09532 -0.07339 0.00826
27 2S 0.00384 0.26235 -0.07614 -0.12524 0.15387
28 3PX 0.17861 -0.07486 -0.13744 0.26654 -0.03040
29 3PY -0.37699 -0.05517 -0.25967 -0.15389 0.14694
30 3PZ 0.25809 0.56483 -0.16393 0.56269 -0.38303
26 27 28 29 30
V V V V V
Eigenvalues -- 2.95071 3.19855 3.42896 3.42896 3.90462
1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094
2 2S 0.00000 0.72566 0.00000 0.00000 0.89692
3 2PX 0.01356 0.00000 -0.66282 0.51686 0.00000
4 2PY 0.03378 0.00000 0.51686 0.66282 0.00000
5 2PZ 0.00000 -0.41188 0.00000 0.00000 0.39010
6 3S 0.00000 2.02299 0.00000 0.00000 2.56984
7 3PX -0.13902 0.00000 -0.77323 0.60295 0.00000
8 3PY -0.34625 0.00000 0.60295 0.77323 0.00000
9 3PZ 0.00000 -0.40230 0.00000 0.00000 -0.18346
10 4XX -0.60985 -0.11243 -0.50587 -0.64872 -1.76465
11 4YY 0.60985 -0.11243 0.50587 0.64872 -1.76465
12 4ZZ 0.00000 -0.69951 0.00000 0.00000 -1.34709
13 4XY -0.28273 0.00000 0.74908 -0.58412 0.00000
14 4XZ 0.21106 0.00000 0.70167 -0.54715 0.00000
15 4YZ 0.52569 0.00000 -0.54715 -0.70167 0.00000
16 2 H 1S 0.00774 -0.41678 -0.64040 -0.82126 0.42438
17 2S 0.14424 -0.45540 -0.39806 -0.51047 -0.38182
18 3PX 0.29540 0.00000 0.06649 -0.05185 0.00000
19 3PY -0.09355 0.66575 0.68196 0.87455 -0.43629
20 3PZ -0.35906 -0.28784 -0.28546 -0.36607 0.25282
21 3 H 1S -0.00656 -0.41678 -0.39103 0.96523 0.42438
22 2S -0.12227 -0.45540 -0.24305 0.59997 -0.38182
23 3PX -0.31342 -0.57656 -0.32154 0.90599 0.37784
24 3PY 0.38425 -0.33288 -0.27588 0.48652 0.21814
25 3PZ 0.30437 -0.28784 -0.17430 0.43025 0.25282
26 4 H 1S -0.00118 -0.41678 1.03143 -0.14398 0.42438
27 2S -0.02197 -0.45540 0.64111 -0.08949 -0.38182
28 3PX 0.40478 0.57656 -0.95704 0.09102 -0.37784
29 3PY 0.67260 -0.33288 0.53909 -0.14898 0.21814
30 3PZ 0.05468 -0.28784 0.45975 -0.06418 0.25282
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.06299
2 2S -0.12242 0.39978
3 2PX 0.00000 0.00000 0.45846
4 2PY 0.00000 0.00000 0.00000 0.45846
5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63526
6 3S -0.21145 0.45689 0.00000 0.00000 0.30086
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 0.51114
10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476
11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476
12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927
13 4XY 0.00000 0.00000 -0.01303 0.00000 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 0.00000 0.27043 -0.10455
17 2S 0.00178 -0.00589 0.00000 0.20087 -0.08172
18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000
19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863
20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617
21 3 H 1S -0.04860 0.10083 -0.23420 -0.13522 -0.10455
22 2S 0.00178 -0.00589 -0.17396 -0.10043 -0.08172
23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747
24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431
25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617
26 4 H 1S -0.04860 0.10083 0.23420 -0.13522 -0.10455
27 2S 0.00178 -0.00589 0.17396 -0.10044 -0.08172
28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747
29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431
30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617
6 7 8 9 10
6 3S 0.58856
7 3PX 0.00000 0.10620
8 3PY 0.00000 0.00000 0.10620
9 3PZ 0.27932 0.00000 0.00000 0.41439
10 4XX -0.00459 0.00000 -0.00543 0.00324 0.00054
11 4YY -0.00459 0.00000 0.00543 0.00324 -0.00001
12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009
13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070
16 2 H 1S 0.07487 0.00000 0.13015 -0.07374 -0.00933
17 2S -0.03264 0.00000 0.09668 -0.06525 -0.00564
18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000
19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047
20 3PZ 0.01532 0.00000 0.00317 0.01365 -0.00016
21 3 H 1S 0.07487 -0.11272 -0.06508 -0.07374 0.00066
22 2S -0.03264 -0.08372 -0.04834 -0.06525 0.00178
23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006
24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034
25 3PZ 0.01532 -0.00274 -0.00158 0.01365 0.00009
26 4 H 1S 0.07487 0.11272 -0.06508 -0.07374 0.00066
27 2S -0.03264 0.08372 -0.04834 -0.06525 0.00178
28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006
29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034
30 3PZ 0.01532 0.00274 -0.00158 0.01365 0.00009
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 0.00000 0.00000 0.00081 0.00178
15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178
16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01684
17 2S 0.00425 0.00483 0.00000 0.00000 -0.01251
18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000
19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042
20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041
21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842
22 2S -0.00317 0.00483 0.00494 0.01083 0.00626
23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052
24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048
25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020
26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842
27 2S -0.00317 0.00483 -0.00494 -0.01083 0.00626
28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052
29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048
30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020
16 17 18 19 20
16 2 H 1S 0.21141
17 2S 0.13363 0.09861
18 3PX 0.00000 0.00000 0.00034
19 3PY -0.00995 -0.00430 0.00000 0.00081
20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064
21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246
22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342
23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007
24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014
25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050
26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246
27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342
28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007
29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014
30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050
21 22 23 24 25
21 3 H 1S 0.21141
22 2S 0.13363 0.09861
23 3PX 0.00861 0.00373 0.00069
24 3PY 0.00497 0.00215 0.00020 0.00046
25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064
26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246
27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342
28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009
29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013
30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050
26 27 28 29 30
26 4 H 1S 0.21141
27 2S 0.13363 0.09861
28 3PX -0.00861 -0.00373 0.00069
29 3PY 0.00497 0.00215 -0.00020 0.00046
30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.06299
2 2S -0.02720 0.39978
3 2PX 0.00000 0.00000 0.45846
4 2PY 0.00000 0.00000 0.00000 0.45846
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63526
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 0.00000 0.08075 0.01324
17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622
18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000
19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164
20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108
21 3 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324
22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622
23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123
24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041
25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108
26 4 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324
27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622
28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123
29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041
30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108
6 7 8 9 10
6 3S 0.58856
7 3PX 0.00000 0.10620
8 3PY 0.00000 0.00000 0.10620
9 3PZ 0.00000 0.00000 0.00000 0.41439
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 0.00000 0.06631 0.01593 -0.00134
17 2S -0.02293 0.00000 0.04786 0.01370 -0.00213
18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000
19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006
20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001
21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025
22 2S -0.02293 0.03590 0.01197 0.01370 0.00076
23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001
24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009
25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002
26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025
27 2S -0.02293 0.03590 0.01197 0.01370 0.00076
28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001
29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009
30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002
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 0.00181 0.00036 0.00000 0.00000 0.00386
17 2S 0.00188 0.00188 0.00000 0.00000 0.00059
18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000
19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011
20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006
21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097
22 2S -0.00125 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 -0.00133 0.00036 0.00156 0.00290 0.00097
27 2S -0.00125 0.00188 0.00024 0.00044 0.00015
28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009
29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002
30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002
16 17 18 19 20
16 2 H 1S 0.21141
17 2S 0.08797 0.09861
18 3PX 0.00000 0.00000 0.00034
19 3PY 0.00000 0.00000 0.00000 0.00081
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064
21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000
22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000
23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000
24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000
27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000
28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000
29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3 H 1S 0.21141
22 2S 0.08797 0.09861
23 3PX 0.00000 0.00000 0.00069
24 3PY 0.00000 0.00000 0.00000 0.00046
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064
26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000
27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000
28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000
29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4 H 1S 0.21141
27 2S 0.08797 0.09861
28 3PX 0.00000 0.00000 0.00069
29 3PY 0.00000 0.00000 0.00000 0.00046
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 0.96722
6 3S 0.90993
7 3PX 0.39489
8 3PY 0.39489
9 3PZ 0.77851
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 0.21969
18 3PX 0.00448
19 3PY 0.01165
20 3PZ 0.00837
21 3 H 1S 0.51679
22 2S 0.21969
23 3PX 0.00986
24 3PY 0.00627
25 3PZ 0.00837
26 4 H 1S 0.51679
27 2S 0.21969
28 3PX 0.00986
29 3PY 0.00627
30 3PZ 0.00837
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.703103 0.337979 0.337979 0.337979
2 H 0.337979 0.487746 -0.032369 -0.032369
3 H 0.337979 -0.032369 0.487746 -0.032369
4 H 0.337979 -0.032369 -0.032369 0.487746
Mulliken atomic charges:
1
1 N -0.717038
2 H 0.239013
3 H 0.239013
4 H 0.239013
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 26.2372
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.1590 YY= -6.1590 ZZ= -8.7225
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.8545 YY= 0.8545 ZZ= -1.7090
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000
XXY= -0.7689 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= -9.7129 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735
XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.189455067518D+01 E-N=-1.556686519876D+02 KE= 5.604585365495D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -14.305677 21.960789
2 O -0.844658 1.812569
3 O -0.450300 1.310116
4 O -0.450300 1.310116
5 O -0.253171 1.629338
6 V 0.079854 1.024140
7 V 0.169229 1.055065
8 V 0.169229 1.055065
9 V 0.678515 1.653217
10 V 0.678515 1.653217
11 V 0.714370 2.707933
12 V 0.875558 2.900612
13 V 0.875558 2.900612
14 V 0.885526 2.592079
15 V 1.133710 2.047999
16 V 1.418790 2.413213
17 V 1.418790 2.413213
18 V 1.830533 2.869854
19 V 2.093767 2.922623
20 V 2.242200 3.248016
21 V 2.242200 3.248016
22 V 2.346426 3.392937
23 V 2.346426 3.392937
24 V 2.792538 3.726740
25 V 2.950709 3.924552
26 V 2.950709 3.924552
27 V 3.198548 5.751815
28 V 3.428957 5.351953
29 V 3.428957 5.351953
30 V 3.904622 8.821206
Total kinetic energy from orbitals= 5.604585365495D+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: Title Card Required
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) 1.53302 -0.57736
3 N 1 S Ryd( 3S) 0.00043 1.20835
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) 1.83298 -0.21387
10 N 1 pz Ryd( 3p) 0.00520 0.73497
11 N 1 dxy Ryd( 3d) 0.00016 2.41122
12 N 1 dxz Ryd( 3d) 0.00163 2.29430
13 N 1 dyz Ryd( 3d) 0.00163 2.29430
14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41122
15 N 1 dz2 Ryd( 3d) 0.00194 2.07972
16 H 2 S Val( 1S) 0.62249 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00034 2.31981 19 H 2 py Ryd( 2p) 0.00053 2.93335 20 H 2 pz Ryd( 2p) 0.00066 2.40556
21 H 3 S Val( 1S) 0.62249 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57862 23 H 3 px Ryd( 2p) 0.00048 2.77997 24 H 3 py Ryd( 2p) 0.00039 2.47319 25 H 3 pz Ryd( 2p) 0.00066 2.40556
26 H 4 S Val( 1S) 0.62249 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00048 2.77997 29 H 4 py Ryd( 2p) 0.00039 2.47319 30 H 4 pz Ryd( 2p) 0.00066 2.40556
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 -1.12515 1.99982 6.11104 0.01429 8.12515
H 2 0.37505 0.00000 0.62249 0.00246 0.62495
H 3 0.37505 0.00000 0.62249 0.00246 0.62495
H 4 0.37505 0.00000 0.62249 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 ( 99.7316% 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 0.0000
0.0000 0.8155 0.0277 -0.2909 0.0052
0.0000 0.0000 -0.0281 -0.0087 0.0013
( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%)
0.9996 0.0000 0.0000 -0.0289 0.0072
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 -0.7062
-0.0240 -0.4077 -0.0138 -0.2909 0.0052
0.0076 0.0243 0.0140 0.0044 0.0013
( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%)
0.9996 0.0000 0.0250 0.0145 0.0072
3. (1.99909) BD ( 1) N 1 - H 4
( 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 0.7062
0.0240 -0.4077 -0.0138 -0.2909 0.0052
-0.0076 -0.0243 0.0140 0.0044 0.0013
( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%)
0.9996 0.0000 -0.0250 0.0145 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( 74.53%)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 0.0000 0.0017 -0.5219
17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%)
-0.0017 0.5157 0.0000 0.1501 0.8435
18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 1.0000 0.0000 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 -0.5219
21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%)
-0.0017 0.5157 -0.1300 -0.0750 0.8435
22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 -0.5000 0.8660 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 0.8530 0.0015 -0.0009 -0.5219
25. (0.00045) RY*( 2) H 4 s( 26.60%)p 2.76( 73.40%)
-0.0017 0.5157 0.1300 -0.0750 0.8435
26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.5000 0.8660 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( 24.87%)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( 24.87%)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 90.0 108.7 90.0 4.3 -- -- --
2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- --
3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- --
5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- --
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (H3N)
1. BD ( 1) N 1 - H 2 1.99909 -0.60417
2. BD ( 1) N 1 - H 3 1.99909 -0.60417
3. BD ( 1) N 1 - H 4 1.99909 -0.60417
4. CR ( 1) N 1 1.99982 -14.16768
5. LP ( 1) N 1 1.99721 -0.31755 16(v),20(v),24(v),17(v)
21(v),25(v)
6. RY*( 1) N 1 0.00000 1.20799
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 2.40919
12. RY*( 7) N 1 0.00000 2.29063
13. RY*( 8) N 1 0.00000 2.29041
14. RY*( 9) N 1 0.00000 2.40941
15. RY*( 10) N 1 0.00000 2.08113
16. RY*( 1) H 2 0.00112 1.11333
17. RY*( 2) H 2 0.00045 1.84841
18. RY*( 3) H 2 0.00034 2.31981
19. RY*( 4) H 2 0.00000 2.94718
20. RY*( 1) H 3 0.00112 1.11333
21. RY*( 2) H 3 0.00045 1.84841
22. RY*( 3) H 3 0.00034 2.31981
23. RY*( 4) H 3 0.00000 2.94718
24. RY*( 1) H 4 0.00112 1.11333
25. RY*( 2) H 4 0.00045 1.84841
26. RY*( 3) H 4 0.00034 2.31981
27. RY*( 4) H 4 0.00000 2.94718
28. BD*( 1) N 1 - H 2 0.00000 0.48620
29. BD*( 1) N 1 - H 3 0.00000 0.48620
30. BD*( 1) N 1 - H 4 0.00000 0.48620
-------------------------------
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-CX1-27-6-2\SP\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\22-Feb-2013\
0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Title Card Req
uired\\0,1\N,0,0.,0.,0.119226\H,0,0.,0.937187,-0.278193\H,0,-0.811628,
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9RevC.01\State=1-A\HF=-56.5577686\RMSD=9.290e-09\Dipole=0.,0.,-0.72642
42\Quadrupole=0.635301,0.635301,-1.270602,0.,0.,0.\PG=C03 [C3(N1),X(H3
)]\\@
REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 16:14:27 2013.