HS4018NH3OPT.LOG
Default is to use a total of 8 processors:
8 via shared-memory
1 via Linda
Entering Link 1 = C:\G09W\l1.exe PID= 10460.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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---------------------------------------------------------------
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64W-G09RevD.01 13-Apr-2013
11-Mar-2019
******************************************
%chk=H:\Comp Lab\Spring\Lab 2\New folder\hs4018nh3opt.chk
Default route: MaxDisk=10GB
----------------------------------------------------------------------
# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=
grid=ultrafine
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1,40=1/1,7;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(-5);
2/9=110/2;
6/7=3,19=2,28=1,40=1/1,7;
99/9=1/99;
----------------
NH3 Optimisation
----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N 0. 0. -0.13
H 0. 1.22565 0.30333
H 1.06145 -0.61283 0.30333
H -1.06145 -0.61283 0.30333
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3 estimate D2E/DX2 !
! R2 R(1,3) 1.3 estimate D2E/DX2 !
! R3 R(1,4) 1.3 estimate D2E/DX2 !
! A1 A(2,1,3) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4712 estimate D2E/DX2 !
! A3 A(3,1,4) 109.4712 estimate D2E/DX2 !
! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.130000
2 1 0 0.000000 1.225652 0.303333
3 1 0 1.061446 -0.612826 0.303333
4 1 0 -1.061446 -0.612826 0.303333
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.300000 0.000000
3 H 1.300000 2.122891 0.000000
4 H 1.300000 2.122891 2.122891 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.130000
2 1 0 0.000000 1.225652 -0.303333
3 1 0 -1.061446 -0.612826 -0.303333
4 1 0 1.061446 -0.612826 -0.303333
---------------------------------------------------------------------
Rotational constants (GHZ): 184.5870003 184.5870003 111.2696327
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted cartesian basis functions of A' symmetry.
There are 10 symmetry adapted cartesian basis functions of A" symmetry.
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.2960636629 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 4.89D-02 NBF= 20 10
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E)
(E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
The electronic state of the initial guess is 1-A1.
Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
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) = -56.4439718831 A.U. after 10 cycles
NFock= 10 Conv=0.43D-08 -V/T= 2.0222
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E)
(E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -14.37340 -0.75487 -0.38983 -0.38983 -0.24442
Alpha virt. eigenvalues -- -0.01286 0.07282 0.07282 0.66974 0.73400
Alpha virt. eigenvalues -- 0.73553 0.73553 0.78745 0.78745 1.03815
Alpha virt. eigenvalues -- 1.50150 1.50150 1.71000 1.80099 1.80099
Alpha virt. eigenvalues -- 1.99855 2.17066 2.17066 2.35923 2.46294
Alpha virt. eigenvalues -- 2.46294 2.72578 3.13013 3.13013 3.69004
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -14.37340 -0.75487 -0.38983 -0.38983 -0.24442
1 1 N 1S 0.99298 -0.20622 0.00000 0.00000 -0.07456
2 2S 0.03368 0.44543 0.00000 0.00000 0.15885
3 2PX 0.00000 0.00000 0.44473 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.44473 0.00000
5 2PZ -0.00136 -0.07872 0.00000 0.00000 0.54559
6 3S 0.00293 0.49064 0.00000 0.00000 0.35776
7 3PX 0.00000 0.00000 0.25080 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.25080 0.00000
9 3PZ 0.00054 -0.04665 0.00000 0.00000 0.42821
10 4XX -0.00784 -0.00240 0.00000 -0.01106 -0.00130
11 4YY -0.00784 -0.00240 0.00000 0.01106 -0.00130
12 4ZZ -0.00776 -0.01288 0.00000 0.00000 -0.03060
13 4XY 0.00000 0.00000 -0.01277 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.02306 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.02306 0.00000
16 2 H 1S 0.00021 0.10053 0.00000 0.26133 -0.08810
17 2S -0.00017 0.03280 0.00000 0.26594 -0.13661
18 3PX 0.00000 0.00000 0.00780 0.00000 0.00000
19 3PY -0.00014 -0.01273 0.00000 -0.01332 0.00405
20 3PZ 0.00002 0.00401 0.00000 0.00601 0.01133
21 3 H 1S 0.00021 0.10053 -0.22632 -0.13067 -0.08810
22 2S -0.00017 0.03280 -0.23031 -0.13297 -0.13661
23 3PX 0.00012 0.01103 -0.00804 -0.00915 -0.00351
24 3PY 0.00007 0.00637 -0.00915 0.00252 -0.00203
25 3PZ 0.00002 0.00401 -0.00520 -0.00300 0.01133
26 4 H 1S 0.00021 0.10053 0.22632 -0.13067 -0.08810
27 2S -0.00017 0.03280 0.23031 -0.13297 -0.13661
28 3PX -0.00012 -0.01103 -0.00804 0.00915 0.00351
29 3PY 0.00007 0.00637 0.00915 0.00252 -0.00203
30 3PZ 0.00002 0.00401 0.00520 -0.00300 0.01133
6 7 8 9 10
(A1)--V (E)--V (E)--V (A1)--V (A1)--V
Eigenvalues -- -0.01286 0.07282 0.07282 0.66974 0.73400
1 1 N 1S -0.11667 0.00000 0.00000 0.01107 0.02739
2 2S 0.20885 0.00000 0.00000 -0.23727 -0.45688
3 2PX 0.00000 0.00000 0.48588 0.00000 0.00000
4 2PY 0.00000 -0.48588 0.00000 0.00000 0.00000
5 2PZ -0.28806 0.00000 0.00000 0.66939 -0.70610
6 3S 1.02183 0.00000 0.00000 0.79789 0.80903
7 3PX 0.00000 0.00000 0.74037 0.00000 0.00000
8 3PY 0.00000 -0.74037 0.00000 0.00000 0.00000
9 3PZ -0.39079 0.00000 0.00000 -0.72970 0.77243
10 4XX -0.03197 -0.01169 0.00000 0.03830 -0.02784
11 4YY -0.03197 0.01169 0.00000 0.03830 -0.02784
12 4ZZ -0.01268 0.00000 0.00000 -0.07975 -0.13815
13 4XY 0.00000 0.00000 0.01349 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.00665 0.00000 0.00000
15 4YZ 0.00000 0.00665 0.00000 0.00000 0.00000
16 2 H 1S -0.13822 0.17675 0.00000 0.51660 0.42315
17 2S -0.63893 1.00734 0.00000 -0.64215 -0.37941
18 3PX 0.00000 0.00000 0.01067 0.00000 0.00000
19 3PY -0.00950 0.01344 0.00000 0.03673 0.01148
20 3PZ -0.00165 -0.00875 0.00000 -0.00963 0.03507
21 3 H 1S -0.13822 -0.08838 0.15307 0.51660 0.42315
22 2S -0.63893 -0.50367 0.87238 -0.64215 -0.37941
23 3PX 0.00823 0.01044 -0.00741 -0.03181 -0.00994
24 3PY 0.00475 -0.00464 -0.01044 -0.01837 -0.00574
25 3PZ -0.00165 0.00437 -0.00757 -0.00963 0.03507
26 4 H 1S -0.13822 -0.08838 -0.15307 0.51660 0.42315
27 2S -0.63893 -0.50367 -0.87238 -0.64215 -0.37941
28 3PX -0.00823 -0.01044 -0.00741 0.03181 0.00994
29 3PY 0.00475 -0.00464 0.01044 -0.01837 -0.00574
30 3PZ -0.00165 0.00437 0.00757 -0.00963 0.03507
11 12 13 14 15
(E)--V (E)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.73553 0.73553 0.78745 0.78745 1.03815
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.05201
2 2S 0.00000 0.00000 0.00000 0.00000 -1.46176
3 2PX 0.00000 -0.17850 -0.96101 0.00000 0.00000
4 2PY 0.17850 0.00000 0.00000 -0.96101 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.19280
6 3S 0.00000 0.00000 0.00000 0.00000 2.99357
7 3PX 0.00000 0.21098 1.56539 0.00000 0.00000
8 3PY -0.21098 0.00000 0.00000 1.56539 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.52117
10 4XX 0.15016 0.00000 0.00000 0.05868 -0.37083
11 4YY -0.15016 0.00000 0.00000 -0.05868 -0.37083
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.13331
13 4XY 0.00000 -0.17339 0.06775 0.00000 0.00000
14 4XZ 0.00000 -0.10242 0.03148 0.00000 0.00000
15 4YZ 0.10242 0.00000 0.00000 0.03148 0.00000
16 2 H 1S -0.96748 0.00000 0.00000 -0.08844 -0.25789
17 2S 1.15367 0.00000 0.00000 -0.70304 -0.47146
18 3PX 0.00000 -0.05462 0.06511 0.00000 0.00000
19 3PY 0.01506 0.00000 0.00000 0.09512 0.00821
20 3PZ 0.01255 0.00000 0.00000 -0.01365 -0.06463
21 3 H 1S 0.48374 -0.83786 0.07659 0.04422 -0.25789
22 2S -0.57684 0.99911 0.60885 0.35152 -0.47146
23 3PX -0.01713 -0.02495 0.08762 0.01299 -0.00711
24 3PY 0.04473 0.01713 0.01299 0.07261 -0.00410
25 3PZ -0.00627 0.01087 0.01182 0.00682 -0.06463
26 4 H 1S 0.48374 0.83786 -0.07659 0.04422 -0.25789
27 2S -0.57684 -0.99911 -0.60885 0.35152 -0.47146
28 3PX 0.01713 -0.02495 0.08762 -0.01299 0.00711
29 3PY 0.04473 -0.01713 -0.01299 0.07261 -0.00410
30 3PZ -0.00627 -0.01087 -0.01182 0.00682 -0.06463
16 17 18 19 20
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 1.50150 1.50150 1.71000 1.80099 1.80099
1 1 N 1S 0.00000 0.00000 -0.01181 0.00000 0.00000
2 2S 0.00000 0.00000 0.37450 0.00000 0.00000
3 2PX 0.00000 -0.05033 0.00000 0.27622 0.00000
4 2PY -0.05033 0.00000 0.00000 0.00000 0.27622
5 2PZ 0.00000 0.00000 -0.12494 0.00000 0.00000
6 3S 0.00000 0.00000 -0.45258 0.00000 0.00000
7 3PX 0.00000 0.15556 0.00000 -0.28830 0.00000
8 3PY 0.15556 0.00000 0.00000 0.00000 -0.28830
9 3PZ 0.00000 0.00000 0.29186 0.00000 0.00000
10 4XX -0.39801 0.00000 -0.36987 0.00000 0.44076
11 4YY 0.39801 0.00000 -0.36987 0.00000 -0.44076
12 4ZZ 0.00000 0.00000 0.80437 0.00000 0.00000
13 4XY 0.00000 -0.45958 0.00000 0.50895 0.00000
14 4XZ 0.00000 0.60106 0.00000 0.42887 0.00000
15 4YZ 0.60106 0.00000 0.00000 0.00000 0.42887
16 2 H 1S -0.07747 0.00000 0.22619 0.00000 0.46761
17 2S -0.01044 0.00000 -0.00973 0.00000 -0.24375
18 3PX 0.00000 -0.26121 0.00000 0.13012 0.00000
19 3PY 0.08815 0.00000 0.08445 0.00000 0.41735
20 3PZ 0.31259 0.00000 -0.24333 0.00000 0.00027
21 3 H 1S 0.03874 0.06710 0.22619 -0.40496 -0.23380
22 2S 0.00522 0.00904 -0.00973 0.21110 0.12188
23 3PX 0.15128 0.00081 -0.07313 0.34554 0.12438
24 3PY -0.17387 0.15128 -0.04222 0.12438 0.20192
25 3PZ -0.15630 -0.27071 -0.24333 -0.00023 -0.00013
26 4 H 1S 0.03874 -0.06710 0.22619 0.40496 -0.23380
27 2S 0.00522 -0.00904 -0.00973 -0.21110 0.12188
28 3PX -0.15128 0.00081 0.07313 0.34554 -0.12438
29 3PY -0.17387 -0.15128 -0.04222 -0.12438 0.20192
30 3PZ -0.15630 0.27071 -0.24333 0.00023 -0.00013
21 22 23 24 25
(A2)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 1.99855 2.17066 2.17066 2.35923 2.46294
1 1 N 1S 0.00000 0.00000 0.00000 -0.02005 0.00000
2 2S 0.00000 0.00000 0.00000 -0.12241 0.00000
3 2PX 0.00000 -0.06924 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.06924 0.00000 0.08479
5 2PZ 0.00000 0.00000 0.00000 0.10145 0.00000
6 3S 0.00000 0.00000 0.00000 0.42359 0.00000
7 3PX 0.00000 0.39081 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 -0.39081 0.00000 -0.31402
9 3PZ 0.00000 0.00000 0.00000 -0.43577 0.00000
10 4XX 0.00000 0.00000 -0.04193 -0.22945 -0.42474
11 4YY 0.00000 0.00000 0.04193 -0.22945 0.42474
12 4ZZ 0.00000 0.00000 0.00000 0.40563 0.00000
13 4XY 0.00000 0.04842 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.33660 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.33660 0.00000 0.43869
16 2 H 1S 0.00000 0.00000 0.00706 -0.02756 0.02838
17 2S 0.00000 0.00000 0.17940 -0.12049 0.11765
18 3PX 0.57776 -0.43070 0.00000 0.00000 0.00000
19 3PY 0.00000 0.00000 0.13695 0.28319 -0.13124
20 3PZ 0.00000 0.00000 0.66510 0.50480 -0.30600
21 3 H 1S 0.00000 0.00612 -0.00353 -0.02756 -0.01419
22 2S 0.00000 0.15537 -0.08970 -0.12049 -0.05883
23 3PX -0.28888 -0.21039 -0.12720 -0.24525 -0.34902
24 3PY 0.50035 0.12720 0.35727 -0.14159 0.47328
25 3PZ 0.00000 0.57599 -0.33255 0.50480 0.15300
26 4 H 1S 0.00000 -0.00612 -0.00353 -0.02756 -0.01419
27 2S 0.00000 -0.15537 -0.08970 -0.12049 -0.05883
28 3PX -0.28888 -0.21039 0.12720 0.24525 0.34902
29 3PY -0.50035 -0.12720 0.35727 -0.14159 0.47328
30 3PZ 0.00000 -0.57599 -0.33255 0.50480 0.15300
26 27 28 29 30
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.46294 2.72578 3.13013 3.13013 3.69004
1 1 N 1S 0.00000 -0.20189 0.00000 0.00000 -0.39791
2 2S 0.00000 -0.01450 0.00000 0.00000 1.37386
3 2PX 0.08479 0.00000 0.00000 0.11257 0.00000
4 2PY 0.00000 0.00000 0.11257 0.00000 0.00000
5 2PZ 0.00000 -0.06236 0.00000 0.00000 0.09476
6 3S 0.00000 2.04796 0.00000 0.00000 1.87070
7 3PX -0.31402 0.00000 0.00000 0.83305 0.00000
8 3PY 0.00000 0.00000 0.83305 0.00000 0.00000
9 3PZ 0.00000 -0.40329 0.00000 0.00000 -0.08107
10 4XX 0.00000 -0.12682 -0.65952 0.00000 -1.46581
11 4YY 0.00000 -0.12682 0.65952 0.00000 -1.46581
12 4ZZ 0.00000 -0.92512 0.00000 0.00000 -1.27548
13 4XY -0.49044 0.00000 0.00000 -0.76154 0.00000
14 4XZ 0.43869 0.00000 0.00000 -0.56567 0.00000
15 4YZ 0.00000 0.00000 -0.56567 0.00000 0.00000
16 2 H 1S 0.00000 -0.16226 -0.35650 0.00000 0.09256
17 2S 0.00000 -0.43911 -0.50299 0.00000 -0.19599
18 3PX 0.67479 0.00000 0.00000 -0.06488 0.00000
19 3PY 0.00000 0.58336 0.87206 0.00000 -0.26296
20 3PZ 0.00000 -0.20744 -0.32089 0.00000 0.11731
21 3 H 1S -0.02458 -0.16226 0.17825 0.30874 0.09256
22 2S -0.10189 -0.43911 0.25149 0.43560 -0.19599
23 3PX 0.07027 -0.50520 0.40571 0.63783 0.22773
24 3PY -0.34902 -0.29168 0.16936 0.40571 0.13148
25 3PZ 0.26500 -0.20744 0.16044 0.27790 0.11731
26 4 H 1S 0.02458 -0.16226 0.17825 -0.30874 0.09256
27 2S 0.10189 -0.43911 0.25149 -0.43560 -0.19599
28 3PX 0.07027 0.50520 -0.40571 0.63783 -0.22773
29 3PY 0.34902 -0.29168 0.16936 -0.40571 0.13148
30 3PZ -0.26500 -0.20744 0.16044 -0.27790 0.11731
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.06821
2 2S -0.14051 0.44954
3 2PX 0.00000 0.00000 0.39558
4 2PY 0.00000 0.00000 0.00000 0.39558
5 2PZ -0.05159 0.10311 0.00000 0.00000 0.60772
6 3S -0.24989 0.55094 0.00000 0.00000 0.31312
7 3PX 0.00000 0.00000 0.22308 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.22308 0.00000
9 3PZ -0.04354 0.09451 0.00000 0.00000 0.47459
10 4XX -0.01438 -0.00308 0.00000 -0.00984 -0.00102
11 4YY -0.01438 -0.00308 0.00000 0.00984 -0.00102
12 4ZZ -0.00553 -0.02172 0.00000 0.00000 -0.03134
13 4XY 0.00000 0.00000 -0.01136 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.02051 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.02051 0.00000
16 2 H 1S -0.02791 0.06158 0.00000 0.23245 -0.11196
17 2S 0.00650 -0.01419 0.00000 0.23654 -0.15423
18 3PX 0.00000 0.00000 0.00693 0.00000 0.00000
19 3PY 0.00436 -0.01007 0.00000 -0.01185 0.00643
20 3PZ -0.00330 0.00717 0.00000 0.00534 0.01174
21 3 H 1S -0.02791 0.06158 -0.20130 -0.11622 -0.11196
22 2S 0.00650 -0.01419 -0.20485 -0.11827 -0.15423
23 3PX -0.00378 0.00872 -0.00715 -0.00813 -0.00556
24 3PY -0.00218 0.00503 -0.00813 0.00224 -0.00321
25 3PZ -0.00330 0.00717 -0.00463 -0.00267 0.01174
26 4 H 1S -0.02791 0.06158 0.20130 -0.11622 -0.11196
27 2S 0.00650 -0.01419 0.20485 -0.11827 -0.15423
28 3PX 0.00378 -0.00872 -0.00715 0.00813 0.00556
29 3PY -0.00218 0.00503 0.00813 0.00224 -0.00321
30 3PZ -0.00330 0.00717 0.00463 -0.00267 0.01174
6 7 8 9 10
6 3S 0.73744
7 3PX 0.00000 0.12580
8 3PY 0.00000 0.00000 0.12580
9 3PZ 0.26061 0.00000 0.00000 0.37107
10 4XX -0.00333 0.00000 -0.00555 -0.00090 0.00038
11 4YY -0.00333 0.00000 0.00555 -0.00090 -0.00011
12 4ZZ -0.03459 0.00000 0.00000 -0.02501 0.00026
13 4XY 0.00000 -0.00641 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01157 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01157 0.00000 0.00051
16 2 H 1S 0.03561 0.00000 0.13109 -0.08483 -0.00604
17 2S -0.06556 0.00000 0.13340 -0.12005 -0.00568
18 3PX 0.00000 0.00391 0.00000 0.00000 0.00000
19 3PY -0.00960 0.00000 -0.00668 0.00466 0.00035
20 3PZ 0.01204 0.00000 0.00301 0.00933 -0.00018
21 3 H 1S 0.03561 -0.11352 -0.06554 -0.08483 0.00263
22 2S -0.06556 -0.11552 -0.06670 -0.12005 0.00314
23 3PX 0.00831 -0.00403 -0.00459 -0.00403 0.00016
24 3PY 0.00480 -0.00459 0.00126 -0.00233 -0.00008
25 3PZ 0.01204 -0.00261 -0.00151 0.00933 0.00002
26 4 H 1S 0.03561 0.11352 -0.06554 -0.08483 0.00263
27 2S -0.06556 0.11552 -0.06670 -0.12005 0.00314
28 3PX -0.00831 -0.00403 0.00459 0.00403 -0.00016
29 3PY 0.00480 0.00459 0.00126 -0.00233 -0.00008
30 3PZ 0.01204 0.00261 -0.00151 0.00933 0.00002
11 12 13 14 15
11 4YY 0.00038
12 4ZZ 0.00026 0.00233
13 4XY 0.00000 0.00000 0.00033
14 4XZ 0.00000 0.00000 0.00059 0.00106
15 4YZ -0.00051 0.00000 0.00000 0.00000 0.00106
16 2 H 1S 0.00552 0.00280 0.00000 0.00000 -0.01205
17 2S 0.00608 0.00752 0.00000 0.00000 -0.01227
18 3PX 0.00000 0.00000 -0.00020 -0.00036 0.00000
19 3PY -0.00024 0.00008 0.00000 0.00000 0.00061
20 3PZ 0.00008 -0.00080 0.00000 0.00000 -0.00028
21 3 H 1S -0.00315 0.00280 0.00578 0.01044 0.00603
22 2S -0.00274 0.00752 0.00588 0.01062 0.00613
23 3PX -0.00025 -0.00007 0.00021 0.00037 0.00042
24 3PY 0.00003 -0.00004 0.00023 0.00042 -0.00012
25 3PZ -0.00012 -0.00080 0.00013 0.00024 0.00014
26 4 H 1S -0.00315 0.00280 -0.00578 -0.01044 0.00603
27 2S -0.00274 0.00752 -0.00588 -0.01062 0.00613
28 3PX 0.00025 0.00007 0.00021 0.00037 -0.00042
29 3PY 0.00003 -0.00004 -0.00023 -0.00042 -0.00012
30 3PZ -0.00012 -0.00080 -0.00013 -0.00024 0.00014
16 17 18 19 20
16 2 H 1S 0.17232
17 2S 0.16966 0.18092
18 3PX 0.00000 0.00000 0.00012
19 3PY -0.01024 -0.00903 0.00000 0.00071
20 3PZ 0.00195 0.00036 0.00000 -0.00017 0.00036
21 3 H 1S -0.03256 -0.03883 -0.00353 0.00021 -0.00276
22 2S -0.03883 -0.03125 -0.00359 0.00160 -0.00443
23 3PX -0.00194 -0.00318 -0.00013 -0.00007 -0.00010
24 3PY 0.00295 0.00231 -0.00014 -0.00025 0.00004
25 3PZ -0.00276 -0.00443 -0.00008 0.00007 0.00025
26 4 H 1S -0.03256 -0.03883 0.00353 0.00021 -0.00276
27 2S -0.03883 -0.03125 0.00359 0.00160 -0.00443
28 3PX 0.00194 0.00318 -0.00013 0.00007 0.00010
29 3PY 0.00295 0.00231 0.00014 -0.00025 0.00004
30 3PZ -0.00276 -0.00443 0.00008 0.00007 0.00025
21 22 23 24 25
21 3 H 1S 0.17232
22 2S 0.16966 0.18092
23 3PX 0.00887 0.00782 0.00056
24 3PY 0.00512 0.00451 0.00026 0.00027
25 3PZ 0.00195 0.00036 0.00015 0.00009 0.00036
26 4 H 1S -0.03256 -0.03883 0.00158 -0.00316 -0.00276
27 2S -0.03883 -0.03125 0.00041 -0.00391 -0.00443
28 3PX -0.00158 -0.00041 -0.00031 0.00004 0.00002
29 3PY -0.00316 -0.00391 -0.00004 -0.00007 -0.00011
30 3PZ -0.00276 -0.00443 -0.00002 -0.00011 0.00025
26 27 28 29 30
26 4 H 1S 0.17232
27 2S 0.16966 0.18092
28 3PX -0.00887 -0.00782 0.00056
29 3PY 0.00512 0.00451 -0.00026 0.00027
30 3PZ 0.00195 0.00036 -0.00015 0.00009 0.00036
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.06821
2 2S -0.03122 0.44954
3 2PX 0.00000 0.00000 0.39558
4 2PY 0.00000 0.00000 0.00000 0.39558
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60772
6 3S -0.04295 0.42726 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11584 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.11584 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24645
10 4XX -0.00073 -0.00196 0.00000 0.00000 0.00000
11 4YY -0.00073 -0.00196 0.00000 0.00000 0.00000
12 4ZZ -0.00028 -0.01382 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 -0.00024 0.00692 0.00000 0.03643 0.00620
17 2S 0.00036 -0.00441 0.00000 0.04045 0.00932
18 3PX 0.00000 0.00000 0.00034 0.00000 0.00000
19 3PY -0.00003 0.00141 0.00000 0.00231 0.00055
20 3PZ -0.00001 0.00036 0.00000 0.00046 0.00021
21 3 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620
22 2S 0.00036 -0.00441 0.03034 0.01011 0.00932
23 3PX -0.00002 0.00106 0.00096 0.00086 0.00042
24 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014
25 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021
26 4 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620
27 2S 0.00036 -0.00441 0.03034 0.01011 0.00932
28 3PX -0.00002 0.00106 0.00096 0.00086 0.00042
29 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014
30 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021
6 7 8 9 10
6 3S 0.73744
7 3PX 0.00000 0.12580
8 3PY 0.00000 0.00000 0.12580
9 3PZ 0.00000 0.00000 0.00000 0.37107
10 4XX -0.00223 0.00000 0.00000 0.00000 0.00038
11 4YY -0.00223 0.00000 0.00000 0.00000 -0.00004
12 4ZZ -0.02318 0.00000 0.00000 0.00000 0.00009
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 0.00987 0.00000 0.05956 0.01363 -0.00037
17 2S -0.03719 0.00000 0.06974 0.02219 -0.00157
18 3PX 0.00000 0.00062 0.00000 0.00000 0.00000
19 3PY 0.00163 0.00000 0.00096 0.00050 -0.00002
20 3PZ 0.00072 0.00000 0.00032 0.00113 0.00000
21 3 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058
22 2S -0.03719 0.05230 0.01743 0.02219 0.00106
23 3PX 0.00122 0.00028 0.00060 0.00037 0.00003
24 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001
25 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000
26 4 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058
27 2S -0.03719 0.05230 0.01743 0.02219 0.00106
28 3PX 0.00122 0.00028 0.00060 0.00037 0.00003
29 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001
30 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000
11 12 13 14 15
11 4YY 0.00038
12 4ZZ 0.00009 0.00233
13 4XY 0.00000 0.00000 0.00033
14 4XZ 0.00000 0.00000 0.00000 0.00106
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106
16 2 H 1S 0.00150 0.00025 0.00000 0.00000 0.00155
17 2S 0.00217 0.00215 0.00000 0.00000 0.00060
18 3PX 0.00000 0.00000 -0.00003 0.00002 0.00000
19 3PY 0.00007 -0.00001 0.00000 0.00000 0.00012
20 3PZ 0.00001 0.00002 0.00000 0.00000 -0.00001
21 3 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039
22 2S -0.00081 0.00215 0.00035 0.00045 0.00015
23 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005
24 3PY 0.00000 0.00000 0.00001 0.00005 0.00000
25 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000
26 4 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039
27 2S -0.00081 0.00215 0.00035 0.00045 0.00015
28 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005
29 3PY 0.00000 0.00000 0.00001 0.00005 0.00000
30 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000
16 17 18 19 20
16 2 H 1S 0.17232
17 2S 0.11169 0.18092
18 3PX 0.00000 0.00000 0.00012
19 3PY 0.00000 0.00000 0.00000 0.00071
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036
21 3 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000
22 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000
23 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000
24 3PY 0.00001 0.00012 0.00000 0.00000 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000
27 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000
28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000
29 3PY 0.00001 0.00012 0.00000 0.00000 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3 H 1S 0.17232
22 2S 0.11169 0.18092
23 3PX 0.00000 0.00000 0.00056
24 3PY 0.00000 0.00000 0.00000 0.00027
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036
26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000
27 2S -0.00310 -0.00853 0.00002 0.00000 0.00000
28 3PX 0.00001 0.00002 0.00000 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 0.17232
27 2S 0.11169 0.18092
28 3PX 0.00000 0.00000 0.00056
29 3PY 0.00000 0.00000 0.00000 0.00027
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036
Gross orbital populations:
1
1 1 N 1S 1.99252
2 2S 0.84067
3 2PX 0.63141
4 2PY 0.63141
5 2PZ 0.90305
6 3S 1.01917
7 3PX 0.43846
8 3PY 0.43846
9 3PZ 0.72987
10 4XX -0.00315
11 4YY -0.00315
12 4ZZ -0.02757
13 4XY 0.00295
14 4XZ 0.00448
15 4YZ 0.00448
16 2 H 1S 0.41286
17 2S 0.37320
18 3PX 0.00130
19 3PY 0.00805
20 3PZ 0.00356
21 3 H 1S 0.41286
22 2S 0.37320
23 3PX 0.00636
24 3PY 0.00299
25 3PZ 0.00356
26 4 H 1S 0.41286
27 2S 0.37320
28 3PX 0.00636
29 3PY 0.00299
30 3PZ 0.00356
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.850794 0.250760 0.250760 0.250760
2 H 0.250760 0.577813 -0.014799 -0.014799
3 H 0.250760 -0.014799 0.577813 -0.014799
4 H 0.250760 -0.014799 -0.014799 0.577813
Mulliken charges:
1
1 N -0.603074
2 H 0.201025
3 H 0.201025
4 H 0.201025
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
Electronic spatial extent (au): <R**2>= 33.5974
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.5008 Tot= 1.5008
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.0801 YY= -6.0801 ZZ= -9.4890
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.1363 YY= 1.1363 ZZ= -2.2726
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 1.7433 ZZZ= -0.6886 XYY= 0.0000
XXY= -1.7433 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.8503 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -14.3995 YYYY= -14.3995 ZZZZ= -11.3160 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6554 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.7998 XXZZ= -4.6054 YYZZ= -4.6054
XXYZ= 0.6554 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.296063662912D+00 E-N=-1.498729313603D+02 KE= 5.521577220675D+01
Symmetry A' KE= 5.300907535030D+01
Symmetry A" KE= 2.206696856451D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -14.373400 21.973918
2 (A1)--O -0.754874 1.844370
3 (E)--O -0.389831 1.103348
4 (E)--O -0.389831 1.103348
5 (A1)--O -0.244425 1.582901
6 (A1)--V -0.012856 1.227495
7 (E)--V 0.072815 1.307561
8 (E)--V 0.072815 1.307561
9 (A1)--V 0.669741 2.332543
10 (A1)--V 0.734000 2.340885
11 (E)--V 0.735530 1.853598
12 (E)--V 0.735530 1.853598
13 (E)--V 0.787454 2.631462
14 (E)--V 0.787454 2.631462
15 (A1)--V 1.038153 2.035396
16 (E)--V 1.501497 2.439321
17 (E)--V 1.501497 2.439321
18 (A1)--V 1.709999 2.770309
19 (E)--V 1.800993 2.936298
20 (E)--V 1.800993 2.936298
21 (A2)--V 1.998554 2.762356
22 (E)--V 2.170663 2.964441
23 (E)--V 2.170663 2.964441
24 (A1)--V 2.359233 3.183245
25 (E)--V 2.462935 3.372199
26 (E)--V 2.462935 3.372199
27 (A1)--V 2.725781 4.284831
28 (E)--V 3.130125 4.244114
29 (E)--V 3.130125 4.244114
30 (A1)--V 3.690040 8.808469
Total kinetic energy from orbitals= 5.521577220675D+01
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: NH3 Optimisation
Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 N 1 S Cor( 1S) 1.99989 -14.28388
2 N 1 S Val( 2S) 1.72474 -0.67311
3 N 1 S Ryd( 3S) 0.00122 1.07696
4 N 1 S Ryd( 4S) 0.00000 3.56395
5 N 1 px Val( 2p) 1.31331 -0.20292
6 N 1 px Ryd( 3p) 0.00012 0.82214
7 N 1 py Val( 2p) 1.31331 -0.20292
8 N 1 py Ryd( 3p) 0.00012 0.82214
9 N 1 pz Val( 2p) 1.72087 -0.21258
10 N 1 pz Ryd( 3p) 0.00043 0.72200
11 N 1 dxy Ryd( 3d) 0.00038 2.12174
12 N 1 dxz Ryd( 3d) 0.00120 1.97304
13 N 1 dyz Ryd( 3d) 0.00120 1.97304
14 N 1 dx2y2 Ryd( 3d) 0.00038 2.12174
15 N 1 dz2 Ryd( 3d) 0.00105 1.91766
16 H 2 S Val( 1S) 0.63859 -0.06565 17 H 2 S Ryd( 2S) 0.00087 0.70543 18 H 2 px Ryd( 2p) 0.00010 2.14200 19 H 2 py Ryd( 2p) 0.00063 2.55986 20 H 2 pz Ryd( 2p) 0.00040 2.17346
21 H 3 S Val( 1S) 0.63859 -0.06565 22 H 3 S Ryd( 2S) 0.00087 0.70543 23 H 3 px Ryd( 2p) 0.00050 2.45540 24 H 3 py Ryd( 2p) 0.00023 2.24647 25 H 3 pz Ryd( 2p) 0.00040 2.17346
26 H 4 S Val( 1S) 0.63859 -0.06565 27 H 4 S Ryd( 2S) 0.00087 0.70543 28 H 4 px Ryd( 2p) 0.00050 2.45540 29 H 4 py Ryd( 2p) 0.00023 2.24647 30 H 4 pz Ryd( 2p) 0.00040 2.17346
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 -1.07823 1.99989 6.07222 0.00612 8.07823
H 2 0.35941 0.00000 0.63859 0.00200 0.64059
H 3 0.35941 0.00000 0.63859 0.00200 0.64059
H 4 0.35941 0.00000 0.63859 0.00200 0.64059
=======================================================================
* Total * 0.00000 1.99989 7.98800 0.01212 10.00000
Natural Population -------------------------------------------------------- Core 1.99989 ( 99.9943% of 2) Valence 7.98800 ( 99.8499% of 8) Natural Minimal Basis 9.98788 ( 99.8788% of 10) Natural Rydberg Basis 0.01212 ( 0.1212% of 10) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
N 1 [core]2S( 1.72)2p( 4.35)
H 2 1S( 0.64)
H 3 1S( 0.64)
H 4 1S( 0.64)
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 9.98851 0.01149 1 3 0 1 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 1.99989 ( 99.994% of 2) Valence Lewis 7.98862 ( 99.858% of 8) ================== ============================ Total Lewis 9.98851 ( 99.885% of 10) ----------------------------------------------------- Valence non-Lewis 0.00732 ( 0.073% of 10) Rydberg non-Lewis 0.00417 ( 0.042% of 10) ================== ============================ Total non-Lewis 0.01149 ( 0.115% of 10) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99734) BD ( 1) N 1 - H 2
( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%)
0.0000 0.4074 -0.0128 0.0000 0.0000
0.0000 0.8160 0.0079 -0.4088 0.0085
0.0000 0.0000 -0.0247 -0.0139 0.0004
( 31.92%) 0.5650* H 2 s( 99.91%)p 0.00( 0.09%)
0.9995 0.0008 0.0000 -0.0300 0.0044
2. (1.99734) BD ( 1) N 1 - H 3
( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%)
0.0000 -0.4074 0.0128 0.0000 0.7066
0.0068 0.4080 0.0039 0.4088 -0.0085
-0.0121 -0.0214 -0.0123 -0.0070 -0.0004
( 31.92%) 0.5650* H 3 s( 99.91%)p 0.00( 0.09%)
-0.9995 -0.0008 -0.0260 -0.0150 -0.0044
3. (1.99734) BD ( 1) N 1 - H 4
( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%)
0.0000 0.4074 -0.0128 0.0000 0.7066
0.0068 -0.4080 -0.0039 -0.4088 0.0085
-0.0121 -0.0214 0.0123 0.0070 0.0004
( 31.92%) 0.5650* H 4 s( 99.91%)p 0.00( 0.09%)
0.9995 0.0008 -0.0260 0.0150 0.0044
4. (1.99989) CR ( 1) N 1 s(100.00%)
1.0000 -0.0001 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
5. (1.99660) LP ( 1) N 1 s( 50.21%)p 0.99( 49.74%)d 0.00( 0.05%)
0.0001 0.7084 0.0160 0.0000 0.0000
0.0000 0.0000 0.0000 0.7052 -0.0073
0.0000 0.0000 0.0000 0.0000 -0.0229
6. (0.00000) RY*( 1) N 1 s( 99.93%)p 0.00( 0.07%)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. (0.00001) 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( 0.03%)d99.99( 99.97%)
12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%)
13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%)
14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%)
15. (0.00000) RY*(10) N 1 s( 0.02%)p 1.11( 0.03%)d99.99( 99.95%)
16. (0.00116) RY*( 1) H 2 s( 72.29%)p 0.38( 27.71%)
-0.0067 0.8502 0.0000 -0.1264 0.5110
17. (0.00012) RY*( 2) H 2 s( 27.04%)p 2.70( 72.96%)
0.0137 0.5198 0.0000 0.3552 -0.7768
18. (0.00010) 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( 0.76%)p99.99( 99.24%)
20. (0.00116) RY*( 1) H 3 s( 72.29%)p 0.38( 27.71%)
-0.0067 0.8502 0.1095 0.0632 0.5110
21. (0.00012) RY*( 2) H 3 s( 27.04%)p 2.70( 72.96%)
0.0137 0.5198 -0.3076 -0.1776 -0.7768
22. (0.00010) 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( 0.76%)p99.99( 99.24%)
24. (0.00116) RY*( 1) H 4 s( 72.29%)p 0.38( 27.71%)
-0.0067 0.8502 -0.1095 0.0632 0.5110
25. (0.00012) RY*( 2) H 4 s( 27.04%)p 2.70( 72.96%)
0.0137 0.5198 0.3076 -0.1776 -0.7768
26. (0.00010) 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( 0.76%)p99.99( 99.24%)
28. (0.00244) BD*( 1) N 1 - H 2
( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%)
0.0000 -0.4074 0.0128 0.0000 0.0000
0.0000 -0.8160 -0.0079 0.4088 -0.0085
0.0000 0.0000 0.0247 0.0139 -0.0004
( 68.08%) -0.8251* H 2 s( 99.91%)p 0.00( 0.09%)
-0.9995 -0.0008 0.0000 0.0300 -0.0044
29. (0.00244) BD*( 1) N 1 - H 3
( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%)
0.0000 0.4074 -0.0128 0.0000 -0.7066
-0.0068 -0.4080 -0.0039 -0.4088 0.0085
0.0121 0.0214 0.0123 0.0070 0.0004
( 68.08%) -0.8251* H 3 s( 99.91%)p 0.00( 0.09%)
0.9995 0.0008 0.0260 0.0150 0.0044
30. (0.00244) BD*( 1) N 1 - H 4
( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%)
0.0000 -0.4074 0.0128 0.0000 -0.7066
-0.0068 0.4080 0.0039 0.4088 -0.0085
0.0121 0.0214 -0.0123 -0.0070 -0.0004
( 68.08%) -0.8251* H 4 s( 99.91%)p 0.00( 0.09%)
-0.9995 -0.0008 0.0260 -0.0150 -0.0044
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 2 109.5 90.0 115.9 90.0 6.4 -- -- --
2. BD ( 1) N 1 - H 3 109.5 210.0 115.9 210.0 6.4 -- -- --
3. BD ( 1) N 1 - H 4 109.5 330.0 115.9 330.0 6.4 -- -- --
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 1. BD ( 1) N 1 - H 2 / 29. BD*( 1) N 1 - H 3 0.54 0.61 0.016 1. BD ( 1) N 1 - H 2 / 30. BD*( 1) N 1 - H 4 0.54 0.61 0.016 2. BD ( 1) N 1 - H 3 / 28. BD*( 1) N 1 - H 2 0.54 0.61 0.016 2. BD ( 1) N 1 - H 3 / 30. BD*( 1) N 1 - H 4 0.54 0.61 0.016 3. BD ( 1) N 1 - H 4 / 28. BD*( 1) N 1 - H 2 0.54 0.61 0.016 3. BD ( 1) N 1 - H 4 / 29. BD*( 1) N 1 - H 3 0.54 0.61 0.016 5. LP ( 1) N 1 / 16. RY*( 1) H 2 0.94 1.57 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.94 1.57 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.94 1.57 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 1.99734 -0.47857 29(g),30(g)
2. BD ( 1) N 1 - H 3 1.99734 -0.47857 28(g),30(g)
3. BD ( 1) N 1 - H 4 1.99734 -0.47857 28(g),29(g)
4. CR ( 1) N 1 1.99989 -14.28365
5. LP ( 1) N 1 1.99660 -0.42670 16(v),20(v),24(v)
6. RY*( 1) N 1 0.00000 1.07556
7. RY*( 2) N 1 0.00000 3.56395
8. RY*( 3) N 1 0.00000 0.82173
9. RY*( 4) N 1 0.00000 0.82173
10. RY*( 5) N 1 0.00001 0.72216
11. RY*( 6) N 1 0.00000 2.12000
12. RY*( 7) N 1 0.00000 1.97235
13. RY*( 8) N 1 0.00000 1.97213
14. RY*( 9) N 1 0.00000 2.12022
15. RY*( 10) N 1 0.00000 1.91840
16. RY*( 1) H 2 0.00116 1.14438
17. RY*( 2) H 2 0.00012 1.90515
18. RY*( 3) H 2 0.00010 2.14200
19. RY*( 4) H 2 0.00000 2.38496
20. RY*( 1) H 3 0.00116 1.14438
21. RY*( 2) H 3 0.00012 1.90515
22. RY*( 3) H 3 0.00010 2.14200
23. RY*( 4) H 3 0.00000 2.38496
24. RY*( 1) H 4 0.00116 1.14438
25. RY*( 2) H 4 0.00012 1.90515
26. RY*( 3) H 4 0.00010 2.14200
27. RY*( 4) H 4 0.00000 2.38496
28. BD*( 1) N 1 - H 2 0.00244 0.13089
29. BD*( 1) N 1 - H 3 0.00244 0.13089
30. BD*( 1) N 1 - H 4 0.00244 0.13089
-------------------------------
Total Lewis 9.98851 ( 99.8851%)
Valence non-Lewis 0.00732 ( 0.0732%)
Rydberg non-Lewis 0.00417 ( 0.0417%)
-------------------------------
Total unit 1 10.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.055465703
2 1 0.000000000 -0.101463252 -0.018488568
3 1 -0.087869754 0.050731626 -0.018488568
4 1 0.087869754 0.050731626 -0.018488568
-------------------------------------------------------------------
Cartesian Forces: Max 0.101463252 RMS 0.053995602
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.101823328 RMS 0.068634211
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.18600
R2 0.00000 0.18600
R3 0.00000 0.00000 0.18600
A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
A3 D1
A3 0.16000
D1 0.00000 0.00230
ITU= 0
Eigenvalues --- 0.05082 0.16000 0.16000 0.18600 0.18600
Eigenvalues --- 0.18600
RFO step: Lambda=-1.13802208D-01 EMin= 5.08230639D-02
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.494
Iteration 1 RMS(Cart)= 0.12662007 RMS(Int)= 0.00366032
Iteration 2 RMS(Cart)= 0.00245099 RMS(Int)= 0.00187686
Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00187678
Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00187678
ClnCor: largest displacement from symmetrization is 1.33D-02 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247
R2 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247
R3 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247
A1 1.91063 -0.00310 0.00000 -0.02536 -0.04202 1.86861
A2 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861
A3 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861
D1 -2.09440 0.03035 0.00000 0.09107 0.09534 -1.99906
Item Value Threshold Converged?
Maximum Force 0.101823 0.000450 NO
RMS Force 0.068634 0.000300 NO
Maximum Displacement 0.187375 0.001800 NO
RMS Displacement 0.123109 0.001200 NO
Predicted change in Energy=-4.704240D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.143007
2 1 0 0.000000 1.126497 0.307177
3 1 0 0.975575 -0.563249 0.307177
4 1 0 -0.975575 -0.563249 0.307177
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.213120 0.000000
3 H 1.213120 1.951150 0.000000
4 H 1.213120 1.951150 1.951150 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.135055
2 1 0 0.000000 1.126497 -0.315129
3 1 0 -0.975575 -0.563249 -0.315129
4 1 0 0.975575 -0.563249 -0.315129
---------------------------------------------------------------------
Rotational constants (GHZ): 208.6331517 208.6331517 131.7196784
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted cartesian basis functions of A' symmetry.
There are 10 symmetry adapted cartesian basis functions of A" symmetry.
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.9740826434 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 20 10
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\hs4018nh3opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A)
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
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) = -56.4957052463 A.U. after 10 cycles
NFock= 10 Conv=0.49D-09 -V/T= 2.0199
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.067026669
2 1 0.000000000 -0.087652485 -0.022342223
3 1 -0.075909279 0.043826243 -0.022342223
4 1 0.075909279 0.043826242 -0.022342223
-------------------------------------------------------------------
Cartesian Forces: Max 0.087652485 RMS 0.049192626
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.089684729 RMS 0.059769151
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -5.17D-02 DEPred=-4.70D-02 R= 1.10D+00
TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2588D-01
Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.14691
R2 -0.03909 0.14691
R3 -0.03909 -0.03909 0.14691
A1 -0.01310 -0.01310 -0.01310 0.15716
A2 -0.00367 -0.00367 -0.00367 -0.00293 0.16153
A3 -0.00367 -0.00367 -0.00367 -0.00293 0.00153
D1 -0.01796 -0.01796 -0.01796 0.00027 -0.00860
A3 D1
A3 0.16153
D1 -0.00860 0.01960
ITU= 1 0
Use linear search instead of GDIIS.
Linear search step of 0.587 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.16958178 RMS(Int)= 0.09033107
Iteration 2 RMS(Cart)= 0.07887253 RMS(Int)= 0.00880174
Iteration 3 RMS(Cart)= 0.00071856 RMS(Int)= 0.00876812
Iteration 4 RMS(Cart)= 0.00001485 RMS(Int)= 0.00876811
Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00876811
ClnCor: largest displacement from symmetrization is 6.96D-03 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236
R2 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236
R3 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236
A1 1.86861 -0.00322 -0.08404 0.00000 -0.09325 1.77536
A2 1.86861 -0.01594 -0.08404 0.00000 -0.09325 1.77536
A3 1.86861 -0.01594 -0.08404 0.00000 -0.09325 1.77536
D1 -1.99906 0.01892 0.19067 0.00000 0.17049 -1.82857
Item Value Threshold Converged?
Maximum Force 0.089685 0.000450 NO
RMS Force 0.059769 0.000300 NO
Maximum Displacement 0.371286 0.001800 NO
RMS Displacement 0.243173 0.001200 NO
Predicted change in Energy=-8.032934D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.151600
2 1 0 0.000000 0.930021 0.310366
3 1 0 0.805422 -0.465010 0.310366
4 1 0 -0.805422 -0.465010 0.310366
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.038437 0.000000
3 H 1.038437 1.610844 0.000000
4 H 1.038437 1.610844 1.610844 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.138590
2 1 0 0.000000 0.930021 -0.323376
3 1 0 -0.805422 -0.465010 -0.323376
4 1 0 0.805422 -0.465010 -0.323376
---------------------------------------------------------------------
Rotational constants (GHZ): 274.9270464 274.9270464 193.2525958
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted cartesian basis functions of A' symmetry.
There are 10 symmetry adapted cartesian basis functions of A" symmetry.
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.6869185007 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 2.85D-02 NBF= 20 10
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\hs4018nh3opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A)
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
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) = -56.5564054157 A.U. after 10 cycles
NFock= 10 Conv=0.18D-08 -V/T= 2.0102
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.026353648
2 1 0.000000000 -0.008693379 -0.008784549
3 1 -0.007528687 0.004346690 -0.008784549
4 1 0.007528687 0.004346690 -0.008784549
-------------------------------------------------------------------
Cartesian Forces: Max 0.026353648 RMS 0.009801123
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.011693717 RMS 0.008347431
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.19897
R2 0.01297 0.19897
R3 0.01297 0.01297 0.19897
A1 -0.00954 -0.00954 -0.00954 0.15740
A2 0.00543 0.00543 0.00543 -0.00220 0.16131
A3 0.00543 0.00543 0.00543 -0.00220 0.00131
D1 -0.02126 -0.02126 -0.02126 -0.00023 -0.00472
A3 D1
A3 0.16131
D1 -0.00472 0.00882
ITU= 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.07368 0.15904 0.16000 0.18600 0.18600
Eigenvalues --- 0.23260
RFO step: Lambda=-2.09828983D-03 EMin= 7.36808170D-02
Quartic linear search produced a step of 0.06723.
Iteration 1 RMS(Cart)= 0.03212763 RMS(Int)= 0.00280174
Iteration 2 RMS(Cart)= 0.00191014 RMS(Int)= 0.00196543
Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00196542
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196542
ClnCor: largest displacement from symmetrization is 2.81D-03 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785
R2 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785
R3 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785
A1 1.77536 0.00164 -0.00627 0.06634 0.05339 1.82875
A2 1.77536 0.00521 -0.00627 0.05882 0.05339 1.82875
A3 1.77536 0.00521 -0.00627 0.05882 0.05339 1.82875
D1 -1.82857 -0.00454 0.01146 -0.10175 -0.09178 -1.92034
Item Value Threshold Converged?
Maximum Force 0.011694 0.000450 NO
RMS Force 0.008347 0.000300 NO
Maximum Displacement 0.073349 0.001800 NO
RMS Displacement 0.032168 0.001200 NO
Predicted change in Energy=-1.463139D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.112786
2 1 0 0.000000 0.928347 0.297285
3 1 0 0.803972 -0.464173 0.297285
4 1 0 -0.803972 -0.464173 0.297285
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.014882 0.000000
3 H 1.014882 1.607943 0.000000
4 H 1.014882 1.607943 1.607943 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.123021
2 1 0 0.000000 0.928347 -0.287049
3 1 0 -0.803972 -0.464173 -0.287049
4 1 0 0.803972 -0.464173 -0.287049
---------------------------------------------------------------------
Rotational constants (GHZ): 293.6550390 293.6550390 193.9503363
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted cartesian basis functions of A' symmetry.
There are 10 symmetry adapted cartesian basis functions of A" symmetry.
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.9370738725 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 2.79D-02 NBF= 20 10
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\hs4018nh3opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A)
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
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) = -56.5576748954 A.U. after 9 cycles
NFock= 9 Conv=0.19D-08 -V/T= 2.0087
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 -0.000472378
2 1 0.000000000 0.003971422 0.000157459
3 1 0.003439352 -0.001985711 0.000157459
4 1 -0.003439352 -0.001985711 0.000157459
-------------------------------------------------------------------
Cartesian Forces: Max 0.003971422 RMS 0.001991944
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.003696416 RMS 0.002690399
Search for a local minimum.
Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4
DE= -1.27D-03 DEPred=-1.46D-03 R= 8.68D-01
TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5418D-01
Trust test= 8.68D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.25795
R2 0.07195 0.25795
R3 0.07195 0.07195 0.25795
A1 0.01638 0.01638 0.01638 0.11925
A2 0.01456 0.01456 0.01456 -0.03449 0.13612
A3 0.01456 0.01456 0.01456 -0.03449 -0.02388
D1 -0.00074 -0.00074 -0.00074 -0.00760 -0.01355
A3 D1
A3 0.13612
D1 -0.01355 0.01054
ITU= 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.04971 0.15175 0.16000 0.18600 0.18600
Eigenvalues --- 0.40535
RFO step: Lambda=-2.01840865D-04 EMin= 4.97140086D-02
Quartic linear search produced a step of -0.04078.
Iteration 1 RMS(Cart)= 0.01411749 RMS(Int)= 0.00020482
Iteration 2 RMS(Cart)= 0.00013493 RMS(Int)= 0.00012881
Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012881
ClnCor: largest displacement from symmetrization is 2.71D-04 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496
R2 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496
R3 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496
A1 1.82875 0.00044 -0.00218 0.01902 0.01691 1.84567
A2 1.82875 0.00176 -0.00218 0.01938 0.01691 1.84567
A3 1.82875 0.00176 -0.00218 0.01938 0.01691 1.84567
D1 -1.92034 -0.00182 0.00374 -0.03555 -0.03219 -1.95253
Item Value Threshold Converged?
Maximum Force 0.003696 0.000450 NO
RMS Force 0.002690 0.000300 NO
Maximum Displacement 0.017914 0.001800 NO
RMS Displacement 0.014021 0.001200 NO
Predicted change in Energy=-1.030999D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.103458
2 1 0 0.000000 0.937826 0.294188
3 1 0 0.812181 -0.468913 0.294188
4 1 0 -0.812181 -0.468913 0.294188
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.018646 0.000000
3 H 1.018646 1.624362 0.000000
4 H 1.018646 1.624362 1.624362 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.119294
2 1 0 0.000000 0.937826 -0.278352
3 1 0 -0.812181 -0.468913 -0.278352
4 1 0 0.812181 -0.468913 -0.278352
---------------------------------------------------------------------
Rotational constants (GHZ): 293.3502218 293.3502218 190.0492710
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted cartesian basis functions of A' symmetry.
There are 10 symmetry adapted cartesian basis functions of A" symmetry.
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.8866318879 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\hs4018nh3opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A)
Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
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.
SCF Done: E(RB3LYP) = -56.5577676227 A.U. after 7 cycles
NFock= 7 Conv=0.61D-08 -V/T= 2.0092
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.000523085
2 1 0.000000000 -0.000547118 -0.000174362
3 1 -0.000473818 0.000273559 -0.000174362
4 1 0.000473818 0.000273559 -0.000174362
-------------------------------------------------------------------
Cartesian Forces: Max 0.000547118 RMS 0.000324402
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000571775 RMS 0.000376737
Search for a local minimum.
Step number 5 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 3 4 5
DE= -9.27D-05 DEPred=-1.03D-04 R= 8.99D-01
TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 8.4853D-01 1.3570D-01
Trust test= 8.99D-01 RLast= 4.52D-02 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.27302
R2 0.08702 0.27302
R3 0.08702 0.08702 0.27302
A1 0.00470 0.00470 0.00470 0.10878
A2 0.01467 0.01467 0.01467 -0.04737 0.12889
A3 0.01467 0.01467 0.01467 -0.04737 -0.03111
D1 -0.01592 -0.01592 -0.01592 -0.00377 -0.02037
A3 D1
A3 0.12889
D1 -0.02037 0.02459
ITU= 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.04679 0.15390 0.16000 0.18600 0.18600
Eigenvalues --- 0.45288
RFO step: Lambda=-8.71301060D-07 EMin= 4.67883871D-02
Quartic linear search produced a step of -0.07787.
Iteration 1 RMS(Cart)= 0.00082516 RMS(Int)= 0.00001551
Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001551
ClnCor: largest displacement from symmetrization is 6.42D-06 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370
R2 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370
R3 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370
A1 1.84567 -0.00001 -0.00132 0.00116 -0.00013 1.84553
A2 1.84567 -0.00006 -0.00132 0.00117 -0.00013 1.84553
A3 1.84567 -0.00006 -0.00132 0.00117 -0.00013 1.84553
D1 -1.95253 0.00007 0.00251 -0.00228 0.00026 -1.95227
Item Value Threshold Converged?
Maximum Force 0.000572 0.000450 NO
RMS Force 0.000377 0.000300 NO
Maximum Displacement 0.001250 0.001800 YES
RMS Displacement 0.000824 0.001200 YES
Predicted change in Energy=-1.096912D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.103346
2 1 0 0.000000 0.937164 0.294150
3 1 0 0.811608 -0.468582 0.294150
4 1 0 -0.811608 -0.468582 0.294150
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.017979 0.000000
3 H 1.017979 1.623216 0.000000
4 H 1.017979 1.623216 1.623216 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.119249
2 1 0 0.000000 0.937164 -0.278248
3 1 0 -0.811608 -0.468582 -0.278248
4 1 0 0.811608 -0.468582 -0.278248
---------------------------------------------------------------------
Rotational constants (GHZ): 293.7202192 293.7202192 190.3177498
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted cartesian basis functions of A' symmetry.
There are 10 symmetry adapted cartesian basis functions of A" symmetry.
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.8944738742 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\hs4018nh3opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A)
Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
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.
SCF Done: E(RB3LYP) = -56.5577687299 A.U. after 6 cycles
NFock= 6 Conv=0.91D-08 -V/T= 2.0091
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.000014101
2 1 0.000000000 -0.000002423 -0.000004700
3 1 -0.000002099 0.000001212 -0.000004700
4 1 0.000002099 0.000001212 -0.000004700
-------------------------------------------------------------------
Cartesian Forces: Max 0.000014101 RMS 0.000004854
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000004359 RMS 0.000003803
Search for a local minimum.
Step number 6 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 3 4 5 6
DE= -1.11D-06 DEPred=-1.10D-06 R= 1.01D+00
TightC=F SS= 1.41D+00 RLast= 2.21D-03 DXNew= 8.4853D-01 6.6358D-03
Trust test= 1.01D+00 RLast= 2.21D-03 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.27181
R2 0.08581 0.27181
R3 0.08581 0.08581 0.27181
A1 0.00319 0.00319 0.00319 0.10926
A2 0.01440 0.01440 0.01440 -0.04635 0.12939
A3 0.01440 0.01440 0.01440 -0.04635 -0.03061
D1 -0.01615 -0.01615 -0.01615 -0.00443 -0.01963
A3 D1
A3 0.12939
D1 -0.01963 0.02267
ITU= 1 1 1 0 1 0
Eigenvalues --- 0.04655 0.15351 0.16000 0.18600 0.18600
Eigenvalues --- 0.44919
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5
RFO step: Lambda= 0.00000000D+00.
DidBck=F Rises=F RFO-DIIS coefs: 1.00597 -0.00597
Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.01D-07 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368
R2 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368
R3 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368
A1 1.84553 0.00000 0.00000 0.00006 0.00005 1.84559
A2 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559
A3 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559
D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000070 0.001800 YES
RMS Displacement 0.000033 0.001200 YES
Predicted change in Energy=-5.785182D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.103346
2 1 0 0.000000 0.937164 0.294150
3 1 0 0.811608 -0.468582 0.294150
4 1 0 -0.811608 -0.468582 0.294150
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.017979 0.000000
3 H 1.017979 1.623216 0.000000
4 H 1.017979 1.623216 1.623216 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.119249
2 1 0 0.000000 0.937164 -0.278248
3 1 0 -0.811608 -0.468582 -0.278248
4 1 0 0.811608 -0.468582 -0.278248
---------------------------------------------------------------------
Rotational constants (GHZ): 293.7202192 293.7202192 190.3177498
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E)
(E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -14.30569 -0.84467 -0.45029 -0.45029 -0.25319
Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67850 0.67850
Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13375
Alpha virt. eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225
Alpha virt. eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065
Alpha virt. eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90459
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -14.30569 -0.84467 -0.45029 -0.45029 -0.25319
1 1 N 1S 0.99274 -0.20026 0.00000 0.00000 -0.07654
2 2S 0.03460 0.41530 0.00000 0.00000 0.16192
3 2PX 0.00000 0.00000 0.00000 0.47878 0.00000
4 2PY 0.00000 0.00000 0.47878 0.00000 0.00000
5 2PZ -0.00146 -0.10804 0.00000 0.00000 0.55312
6 3S 0.00385 0.41232 0.00000 0.00000 0.35255
7 3PX 0.00000 0.00000 0.00000 0.23043 0.00000
8 3PY 0.00000 0.00000 0.23043 0.00000 0.00000
9 3PZ 0.00028 -0.04824 0.00000 0.00000 0.45259
10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275
11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275
12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761
13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000
14 4XZ 0.00000 0.00000 0.00000 -0.02982 0.00000
15 4YZ 0.00000 0.00000 -0.02982 0.00000 0.00000
16 2 H 1S 0.00011 0.14703 0.28242 0.00000 -0.06580
17 2S -0.00042 0.02021 0.20978 0.00000 -0.06994
18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000
19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422
20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563
21 3 H 1S 0.00011 0.14703 -0.14121 -0.24458 -0.06580
22 2S -0.00042 0.02021 -0.10489 -0.18168 -0.06994
23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365
24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211
25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563
26 4 H 1S 0.00011 0.14703 -0.14121 0.24458 -0.06580
27 2S -0.00042 0.02021 -0.10489 0.18168 -0.06994
28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365
29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211
30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563
6 7 8 9 10
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.07985 0.16922 0.16922 0.67850 0.67850
1 1 N 1S -0.12778 0.00000 0.00000 0.00000 0.00000
2 2S 0.16739 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.41598 0.00000 0.00000 -0.34635
4 2PY 0.00000 0.00000 -0.41598 -0.34635 0.00000
5 2PZ -0.19609 0.00000 0.00000 0.00000 0.00000
6 3S 1.81053 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 1.00228 0.00000 0.00000 1.08766
8 3PY 0.00000 0.00000 -1.00228 1.08766 0.00000
9 3PZ -0.47381 0.00000 0.00000 0.00000 0.00000
10 4XX -0.04056 0.00000 -0.00623 0.11800 0.00000
11 4YY -0.04056 0.00000 0.00623 -0.11800 0.00000
12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00719 0.00000 0.00000 0.13625
14 4XZ 0.00000 -0.01449 0.00000 0.00000 0.08632
15 4YZ 0.00000 0.00000 0.01449 0.08632 0.00000
16 2 H 1S -0.05315 0.00000 0.10314 -0.77133 0.00000
17 2S -0.91769 0.00000 1.63189 0.15062 0.00000
18 3PX 0.00000 0.00805 0.00000 0.00000 0.05411
19 3PY -0.00815 0.00000 0.00014 0.00832 0.00000
20 3PZ 0.00265 0.00000 -0.00539 0.01596 0.00000
21 3 H 1S -0.05315 0.08932 -0.05157 0.38566 0.66799
22 2S -0.91769 1.41326 -0.81595 -0.07531 -0.13044
23 3PX 0.00706 0.00191 0.00355 -0.01983 0.01977
24 3PY 0.00407 -0.00355 -0.00601 0.04266 -0.01983
25 3PZ 0.00265 -0.00466 0.00269 -0.00798 -0.01383
26 4 H 1S -0.05315 -0.08932 -0.05157 0.38566 -0.66799
27 2S -0.91769 -1.41326 -0.81595 -0.07531 0.13044
28 3PX -0.00706 0.00191 -0.00355 0.01983 0.01977
29 3PY 0.00407 0.00355 -0.00601 0.04266 0.01983
30 3PZ 0.00265 0.00466 0.00269 -0.00798 0.01383
11 12 13 14 15
(A1)--V (E)--V (E)--V (A1)--V (A1)--V
Eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13375
1 1 N 1S 0.01152 0.00000 0.00000 0.06786 -0.07922
2 2S -0.12802 0.00000 0.00000 -0.67802 -1.49869
3 2PX 0.00000 0.00000 -0.88746 0.00000 0.00000
4 2PY 0.00000 0.88746 0.00000 0.00000 0.00000
5 2PZ -0.96690 0.00000 0.00000 0.07975 0.15968
6 3S -0.16743 0.00000 0.00000 1.06827 3.94907
7 3PX 0.00000 0.00000 1.54924 0.00000 0.00000
8 3PY 0.00000 -1.54924 0.00000 0.00000 0.00000
9 3PZ 1.13535 0.00000 0.00000 0.05465 -0.74742
10 4XX -0.08156 0.14604 0.00000 0.05892 -0.37784
11 4YY -0.08156 -0.14604 0.00000 0.05892 -0.37784
12 4ZZ -0.04338 0.00000 0.00000 -0.21489 -0.04246
13 4XY 0.00000 0.00000 -0.16863 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.12871 0.00000 0.00000
15 4YZ 0.00000 0.12871 0.00000 0.00000 0.00000
16 2 H 1S 0.00345 -0.46188 0.00000 0.64625 -0.30297
17 2S 0.20539 1.58484 0.00000 -0.58633 -0.77966
18 3PX 0.00000 0.00000 -0.03636 0.00000 0.00000
19 3PY -0.05281 -0.14791 0.00000 0.11196 -0.01881
20 3PZ 0.00870 0.07698 0.00000 0.01076 -0.08702
21 3 H 1S 0.00345 0.23094 -0.40000 0.64625 -0.30297
22 2S 0.20539 -0.79242 1.37251 -0.58633 -0.77966
23 3PX 0.04573 -0.07979 0.10184 -0.09696 0.01629
24 3PY 0.02640 -0.00971 0.07979 -0.05598 0.00941
25 3PZ 0.00870 -0.03849 0.06667 0.01076 -0.08702
26 4 H 1S 0.00345 0.23094 0.40000 0.64625 -0.30297
27 2S 0.20539 -0.79242 -1.37251 -0.58633 -0.77966
28 3PX -0.04573 0.07979 0.10184 0.09696 -0.01629
29 3PY 0.02640 -0.00971 -0.07979 -0.05598 0.00941
30 3PZ 0.00870 -0.03849 -0.06667 0.01076 -0.08702
16 17 18 19 20
(E)--V (E)--V (A1)--V (A2)--V (E)--V
Eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225
1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000
2 2S 0.00000 0.00000 -0.65063 0.00000 0.00000
3 2PX 0.00000 0.01933 0.00000 0.00000 -0.15884
4 2PY 0.01933 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.01947 0.00000 0.00000
6 3S 0.00000 0.00000 1.92995 0.00000 0.00000
7 3PX 0.00000 0.15545 0.00000 0.00000 0.69174
8 3PY 0.15545 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -0.68234 0.00000 0.00000
10 4XX -0.35775 0.00000 0.25681 0.00000 0.00000
11 4YY 0.35775 0.00000 0.25681 0.00000 0.00000
12 4ZZ 0.00000 0.00000 -0.87788 0.00000 0.00000
13 4XY 0.00000 -0.41310 0.00000 0.00000 -0.44904
14 4XZ 0.00000 0.51783 0.00000 0.00000 -0.22624
15 4YZ 0.51783 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.07433 0.00000 -0.47187 0.00000 0.00000
17 2S -0.02768 0.00000 -0.28020 0.00000 0.00000
18 3PX 0.00000 -0.27506 0.00000 0.58770 -0.34565
19 3PY 0.10269 0.00000 0.00655 0.00000 0.00000
20 3PZ 0.26979 0.00000 0.22796 0.00000 0.00000
21 3 H 1S 0.03716 0.06437 -0.47187 0.00000 0.45302
22 2S 0.01384 0.02397 -0.28020 0.00000 0.00451
23 3PX 0.16357 0.00825 -0.00567 -0.29385 -0.44024
24 3PY -0.18062 0.16357 -0.00327 0.50897 -0.05461
25 3PZ -0.13489 -0.23364 0.22796 0.00000 0.30723
26 4 H 1S 0.03716 -0.06437 -0.47187 0.00000 -0.45302
27 2S 0.01384 -0.02397 -0.28020 0.00000 -0.00451
28 3PX -0.16357 0.00825 0.00567 -0.29385 -0.44024
29 3PY -0.18062 -0.16357 -0.00327 -0.50897 0.05461
30 3PZ -0.13489 0.23364 0.22796 0.00000 -0.30723
21 22 23 24 25
(E)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065
1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00000
2 2S 0.00000 0.00000 0.00000 -0.15538 0.00000
3 2PX 0.00000 0.00000 0.17571 0.00000 0.00000
4 2PY -0.15884 0.17571 0.00000 0.00000 -0.03648
5 2PZ 0.00000 0.00000 0.00000 -0.09993 0.00000
6 3S 0.00000 0.00000 0.00000 0.40960 0.00000
7 3PX 0.00000 0.00000 0.06152 0.00000 0.00000
8 3PY 0.69174 0.06152 0.00000 0.00000 0.37302
9 3PZ 0.00000 0.00000 0.00000 -0.50878 0.00000
10 4XX -0.38888 0.34863 0.00000 -0.29379 0.65721
11 4YY 0.38888 -0.34863 0.00000 -0.29379 -0.65721
12 4ZZ 0.00000 0.00000 0.00000 0.76680 0.00000
13 4XY 0.00000 0.00000 0.40256 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.58963 0.00000 0.00000
15 4YZ -0.22624 0.58963 0.00000 0.00000 -0.56642
16 2 H 1S -0.52310 0.34203 0.00000 -0.07345 -0.00832
17 2S -0.00521 -0.27317 0.00000 -0.12525 -0.15532
18 3PX 0.00000 0.00000 -0.30571 0.00000 0.00000
19 3PY -0.47177 0.03875 0.00000 0.30778 0.10071
20 3PZ -0.35476 -0.58810 0.00000 0.56270 0.38692
21 3 H 1S 0.26155 -0.17101 -0.29620 -0.07345 0.00416
22 2S 0.00260 0.13659 0.23658 -0.12525 0.07766
23 3PX -0.05461 0.14915 -0.04737 -0.26654 0.38691
24 3PY -0.37718 -0.21959 0.14915 -0.15389 -0.56944
25 3PZ 0.17738 0.29405 0.50931 0.56270 -0.19346
26 4 H 1S 0.26155 -0.17101 0.29620 -0.07345 0.00416
27 2S 0.00260 0.13659 -0.23658 -0.12525 0.07766
28 3PX 0.05461 -0.14915 -0.04737 0.26654 -0.38691
29 3PY -0.37718 -0.21959 -0.14915 -0.15389 -0.56944
30 3PZ 0.17738 0.29405 -0.50931 0.56270 -0.19346
26 27 28 29 30
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90459
1 1 N 1S 0.00000 -0.20400 0.00000 0.00000 -0.43095
2 2S 0.00000 0.72557 0.00000 0.00000 0.89697
3 2PX 0.03648 0.00000 0.84046 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.84046 0.00000
5 2PZ 0.00000 -0.41196 0.00000 0.00000 0.39014
6 3S 0.00000 2.02296 0.00000 0.00000 2.56990
7 3PX -0.37302 0.00000 0.98055 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.98055 0.00000
9 3PZ 0.00000 -0.40242 0.00000 0.00000 -0.18351
10 4XX 0.00000 -0.11246 0.00000 -0.82252 -1.76459
11 4YY 0.00000 -0.11246 0.00000 0.82252 -1.76459
12 4ZZ 0.00000 -0.69930 0.00000 0.00000 -1.34719
13 4XY -0.75889 0.00000 -0.94977 0.00000 0.00000
14 4XZ 0.56642 0.00000 -0.88995 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.88995 0.00000
16 2 H 1S 0.00000 -0.41678 0.00000 -1.04141 0.42432
17 2S 0.00000 -0.45541 0.00000 -0.64734 -0.38183
18 3PX 0.79283 0.00000 -0.08443 0.00000 0.00000
19 3PY 0.00000 0.66576 0.00000 1.10896 -0.43623
20 3PZ 0.00000 -0.28784 0.00000 -0.46430 0.25283
21 3 H 1S -0.00721 -0.41678 0.90189 0.52071 0.42432
22 2S -0.13451 -0.45541 0.56061 0.32367 -0.38183
23 3PX 0.12268 -0.57656 0.81061 0.51676 0.37779
24 3PY -0.38691 -0.33288 0.51676 0.21391 0.21812
25 3PZ 0.33509 -0.28784 0.40210 0.23215 0.25283
26 4 H 1S 0.00721 -0.41678 -0.90189 0.52071 0.42432
27 2S 0.13451 -0.45541 -0.56061 0.32367 -0.38183
28 3PX 0.12268 0.57656 0.81061 -0.51676 -0.37779
29 3PY 0.38691 -0.33288 -0.51676 0.21391 0.21812
30 3PZ -0.33509 -0.28784 -0.40210 0.23215 0.25283
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.06299
2 2S -0.12243 0.39979
3 2PX 0.00000 0.00000 0.45846
4 2PY 0.00000 0.00000 0.00000 0.45846
5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63523
6 3S -0.21146 0.45692 0.00000 0.00000 0.30090
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 0.51110
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 0.10082 0.00000 0.27043 -0.10457
17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174
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 0.10082 -0.23420 -0.13522 -0.10457
22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174
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 0.10082 0.23420 -0.13522 -0.10457
27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174
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 0.58863
7 3PX 0.00000 0.10620
8 3PY 0.00000 0.00000 0.10620
9 3PZ 0.27935 0.00000 0.00000 0.41434
10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054
11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001
12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009
13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070
16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933
17 2S -0.03266 0.00000 0.09668 -0.06526 -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 0.01533 0.00000 0.00317 0.01365 -0.00016
21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065
22 2S -0.03266 -0.08373 -0.04834 -0.06526 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 0.01533 -0.00274 -0.00158 0.01365 0.00009
26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065
27 2S -0.03266 0.08373 -0.04834 -0.06526 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 0.01533 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 -0.01685
17 2S 0.00425 0.00484 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 0.00484 0.00494 0.01084 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 0.00036 0.00021
26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842
27 2S -0.00317 0.00484 -0.00494 -0.01084 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 -0.00036 0.00021
16 17 18 19 20
16 2 H 1S 0.21141
17 2S 0.13364 0.09862
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 0.13364 0.09862
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 0.13364 0.09862
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 -0.02721 0.39979
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 0.63523
6 3S -0.03634 0.35434 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 0.26541
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 0.02603 0.00000 0.08074 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 0.00107
21 3 H 1S -0.00165 0.02603 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 0.00107
26 4 H 1S -0.00165 0.02603 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 0.00107
6 7 8 9 10
6 3S 0.58863
7 3PX 0.00000 0.10620
8 3PY 0.00000 0.00000 0.10620
9 3PZ 0.00000 0.00000 0.00000 0.41434
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 0.01594 -0.00134
17 2S -0.02294 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 0.01594 0.00025
22 2S -0.02294 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 0.01594 0.00025
27 2S -0.02294 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 0.09862
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 0.09862
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 0.09862
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 0.79170
3 2PX 0.75594
4 2PY 0.75594
5 2PZ 0.96718
6 3S 0.90997
7 3PX 0.39490
8 3PY 0.39490
9 3PZ 0.77846
10 4XX -0.00880
11 4YY -0.00880
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 0.00448
19 3PY 0.01165
20 3PZ 0.00837
21 3 H 1S 0.51679
22 2S 0.21970
23 3PX 0.00986
24 3PY 0.00627
25 3PZ 0.00837
26 4 H 1S 0.51679
27 2S 0.21970
28 3PX 0.00986
29 3PY 0.00627
30 3PZ 0.00837
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.703119 0.337966 0.337966 0.337966
2 H 0.337966 0.487769 -0.032370 -0.032370
3 H 0.337966 -0.032370 0.487769 -0.032370
4 H 0.337966 -0.032370 -0.032370 0.487769
Mulliken charges:
1
1 N -0.717016
2 H 0.239005
3 H 0.239005
4 H 0.239005
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
Electronic spatial extent (au): <R**2>= 26.2375
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.1593 YY= -6.1593 ZZ= -8.7224
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.8544 YY= 0.8544 ZZ= -1.7087
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000
XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.8495 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736
XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.189447387418D+01 E-N=-1.556684623452D+02 KE= 5.604584445766D+01
Symmetry A' KE= 5.342561859910D+01
Symmetry A" KE= 2.620225858565D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -14.305686 21.960790
2 (A1)--O -0.844665 1.812553
3 (E)--O -0.450293 1.310113
4 (E)--O -0.450293 1.310113
5 (A1)--O -0.253186 1.629354
6 (A1)--V 0.079849 1.024127
7 (E)--V 0.169224 1.055090
8 (E)--V 0.169224 1.055090
9 (E)--V 0.678505 1.653207
10 (E)--V 0.678505 1.653207
11 (A1)--V 0.714367 2.707911
12 (E)--V 0.875549 2.900595
13 (E)--V 0.875549 2.900595
14 (A1)--V 0.885551 2.592168
15 (A1)--V 1.133749 2.048008
16 (E)--V 1.418773 2.413196
17 (E)--V 1.418773 2.413196
18 (A1)--V 1.830452 2.869768
19 (A2)--V 2.093793 2.922651
20 (E)--V 2.242249 3.248057
21 (E)--V 2.242249 3.248057
22 (E)--V 2.346341 3.392861
23 (E)--V 2.346341 3.392861
24 (A1)--V 2.792638 3.726854
25 (E)--V 2.950648 3.924493
26 (E)--V 2.950648 3.924493
27 (A1)--V 3.198494 5.751668
28 (E)--V 3.428971 5.351881
29 (E)--V 3.428971 5.351881
30 (A1)--V 3.904586 8.821340
Total kinetic energy from orbitals= 5.604584445766D+01
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: NH3 Optimisation
Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 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) 1.53306 -0.57738
3 N 1 S Ryd( 3S) 0.00043 1.20840
4 N 1 S Ryd( 4S) 0.00000 3.73002
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) 1.83293 -0.21388
10 N 1 pz Ryd( 3p) 0.00520 0.73498
11 N 1 dxy Ryd( 3d) 0.00016 2.41112
12 N 1 dxz Ryd( 3d) 0.00163 2.29439
13 N 1 dyz Ryd( 3d) 0.00163 2.29439
14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41112
15 N 1 dz2 Ryd( 3d) 0.00194 2.07964
16 H 2 S Val( 1S) 0.62250 0.13595 17 H 2 S Ryd( 2S) 0.00093 0.57864 18 H 2 px Ryd( 2p) 0.00034 2.31978 19 H 2 py Ryd( 2p) 0.00053 2.93330 20 H 2 pz Ryd( 2p) 0.00066 2.40560
21 H 3 S Val( 1S) 0.62250 0.13595 22 H 3 S Ryd( 2S) 0.00093 0.57864 23 H 3 px Ryd( 2p) 0.00048 2.77992 24 H 3 py Ryd( 2p) 0.00039 2.47316 25 H 3 pz Ryd( 2p) 0.00066 2.40560
26 H 4 S Val( 1S) 0.62250 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57864 28 H 4 px Ryd( 2p) 0.00048 2.77992 29 H 4 py Ryd( 2p) 0.00039 2.47316 30 H 4 pz Ryd( 2p) 0.00066 2.40560
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 -1.12513 1.99982 6.11102 0.01429 8.12513
H 2 0.37504 0.00000 0.62250 0.00246 0.62496
H 3 0.37504 0.00000 0.62250 0.00246 0.62496
H 4 0.37504 0.00000 0.62250 0.00246 0.62496
=======================================================================
* 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 0.0000
0.0000 0.8155 0.0277 -0.2910 0.0052
0.0000 0.0000 -0.0281 -0.0087 0.0014
( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%)
0.0001 0.4986 0.0059 0.0000 -0.7062
-0.0239 -0.4077 -0.0138 -0.2910 0.0052
0.0076 0.0243 0.0140 0.0044 0.0014
( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%)
0.0001 0.4986 0.0059 0.0000 0.7062
0.0239 -0.4077 -0.0138 -0.2910 0.0052
-0.0076 -0.0243 0.0140 0.0044 0.0014
( 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( 25.39%)p 2.94( 74.52%)d 0.00( 0.10%)
0.0001 0.5037 -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( 72.78%)p 0.37( 27.22%)
0.0038 0.8531 0.0000 0.0017 -0.5217
17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%)
-0.0017 0.5156 0.0000 0.1501 0.8436
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( 72.78%)p 0.37( 27.22%)
0.0038 0.8531 -0.0015 -0.0009 -0.5217
21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%)
-0.0017 0.5156 -0.1300 -0.0751 0.8436
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( 72.78%)p 0.37( 27.22%)
0.0038 0.8531 0.0015 -0.0009 -0.5217
25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%)
-0.0017 0.5156 0.1300 -0.0751 0.8436
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( 24.86%)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 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 -0.60416
2. BD ( 1) N 1 - H 3 1.99909 -0.60416
3. BD ( 1) N 1 - H 4 1.99909 -0.60416
4. CR ( 1) N 1 1.99982 -14.16768
5. LP ( 1) N 1 1.99721 -0.31759 16(v),20(v),24(v),17(v)
21(v),25(v)
6. RY*( 1) N 1 0.00000 1.20804
7. RY*( 2) N 1 0.00000 3.73002
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 2.40909
12. RY*( 7) N 1 0.00000 2.29072
13. RY*( 8) N 1 0.00000 2.29050
14. RY*( 9) N 1 0.00000 2.40932
15. RY*( 10) N 1 0.00000 2.08106
16. RY*( 1) H 2 0.00112 1.11309
17. RY*( 2) H 2 0.00045 1.84866
18. RY*( 3) H 2 0.00034 2.31978
19. RY*( 4) H 2 0.00000 2.94716
20. RY*( 1) H 3 0.00112 1.11309
21. RY*( 2) H 3 0.00045 1.84866
22. RY*( 3) H 3 0.00034 2.31978
23. RY*( 4) H 3 0.00000 2.94716
24. RY*( 1) H 4 0.00112 1.11309
25. RY*( 2) H 4 0.00045 1.84866
26. RY*( 3) H 4 0.00034 2.31978
27. RY*( 4) H 4 0.00000 2.94716
28. BD*( 1) N 1 - H 2 0.00000 0.48617
29. BD*( 1) N 1 - H 3 0.00000 0.48617
30. BD*( 1) N 1 - H 4 0.00000 0.48617
-------------------------------
Total Lewis 9.99428 ( 99.9428%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.00572 ( 0.0572%)
-------------------------------
Total unit 1 10.00000 (100.0000%)
Charge unit 1 0.00000
1|1| IMPERIAL COLLEGE-SKCH-135-030|FOpt|RB3LYP|6-31G(d,p)|H3N1|HS4018|
11-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect
ivity integral=grid=ultrafine||NH3 Optimisation||0,1|N,0.,0.,-0.103346
3356|H,0.0000000006,0.9371643336,0.294150363|H,0.8116081201,-0.4685821
673,0.294150363|H,-0.8116081207,-0.4685821662,0.294150363||Version=EM6
4W-G09RevD.01|State=1-A1|HF=-56.5577687|RMSD=9.140e-009|RMSF=4.854e-00
6|Dipole=0.,0.,0.7265184|Quadrupole=0.6351994,0.6351994,-1.2703987,0.,
0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@
DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 10:15:33 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\hs4018nh3opt.chk" ---------------- NH3 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.1033463356 H,0,0.0000000006,0.9371643336,0.294150363 H,0,0.8116081201,-0.4685821673,0.294150363 H,0,-0.8116081207,-0.4685821662,0.294150363 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.018 calculate D2E/DX2 analytically !
! R3 R(1,4) 1.018 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 105.7412 calculate D2E/DX2 analytically !
! A2 A(2,1,4) 105.7412 calculate D2E/DX2 analytically !
! A3 A(3,1,4) 105.7412 calculate D2E/DX2 analytically !
! D1 D(2,1,4,3) -111.8571 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.103346
2 1 0 0.000000 0.937164 0.294150
3 1 0 0.811608 -0.468582 0.294150
4 1 0 -0.811608 -0.468582 0.294150
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.017979 0.000000
3 H 1.017979 1.623216 0.000000
4 H 1.017979 1.623216 1.623216 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.119249
2 1 0 0.000000 0.937164 -0.278248
3 1 0 -0.811608 -0.468582 -0.278248
4 1 0 0.811608 -0.468582 -0.278248
---------------------------------------------------------------------
Rotational constants (GHZ): 293.7202192 293.7202192 190.3177498
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted cartesian basis functions of A' symmetry.
There are 10 symmetry adapted cartesian basis functions of A" symmetry.
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.8944738742 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\hs4018nh3opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E)
(E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
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.
SCF Done: E(RB3LYP) = -56.5577687299 A.U. after 1 cycles
NFock= 1 Conv=0.49D-09 -V/T= 2.0091
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 30
NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0
NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 5 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=1111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=970448.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9.
9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00.
AX will form 9 AO Fock derivatives at one time.
9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01.
9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.21D-03 1.99D-02.
9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04.
9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05.
4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07.
InvSVY: IOpt=1 It= 1 EMax= 4.44D-16
Solved reduced A of dimension 49 with 9 vectors.
Isotropic polarizability for W= 0.000000 8.57 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E)
(E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -14.30569 -0.84467 -0.45029 -0.45029 -0.25319
Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67850 0.67850
Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13375
Alpha virt. eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225
Alpha virt. eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065
Alpha virt. eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90459
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -14.30569 -0.84467 -0.45029 -0.45029 -0.25319
1 1 N 1S 0.99274 -0.20026 0.00000 0.00000 -0.07654
2 2S 0.03460 0.41530 0.00000 0.00000 0.16192
3 2PX 0.00000 0.00000 0.00000 0.47878 0.00000
4 2PY 0.00000 0.00000 0.47878 0.00000 0.00000
5 2PZ -0.00146 -0.10804 0.00000 0.00000 0.55312
6 3S 0.00385 0.41232 0.00000 0.00000 0.35255
7 3PX 0.00000 0.00000 0.00000 0.23043 0.00000
8 3PY 0.00000 0.00000 0.23043 0.00000 0.00000
9 3PZ 0.00028 -0.04824 0.00000 0.00000 0.45259
10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275
11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275
12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761
13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000
14 4XZ 0.00000 0.00000 0.00000 -0.02982 0.00000
15 4YZ 0.00000 0.00000 -0.02982 0.00000 0.00000
16 2 H 1S 0.00011 0.14703 0.28242 0.00000 -0.06580
17 2S -0.00042 0.02021 0.20978 0.00000 -0.06994
18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000
19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422
20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563
21 3 H 1S 0.00011 0.14703 -0.14121 -0.24458 -0.06580
22 2S -0.00042 0.02021 -0.10489 -0.18168 -0.06994
23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365
24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211
25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563
26 4 H 1S 0.00011 0.14703 -0.14121 0.24458 -0.06580
27 2S -0.00042 0.02021 -0.10489 0.18168 -0.06994
28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365
29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211
30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563
6 7 8 9 10
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.07985 0.16922 0.16922 0.67850 0.67850
1 1 N 1S -0.12778 0.00000 0.00000 0.00000 0.00000
2 2S 0.16739 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.41598 0.00000 -0.34635
4 2PY 0.00000 -0.41598 0.00000 -0.34635 0.00000
5 2PZ -0.19609 0.00000 0.00000 0.00000 0.00000
6 3S 1.81053 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 1.00228 0.00000 1.08766
8 3PY 0.00000 -1.00228 0.00000 1.08766 0.00000
9 3PZ -0.47381 0.00000 0.00000 0.00000 0.00000
10 4XX -0.04056 -0.00623 0.00000 0.11800 0.00000
11 4YY -0.04056 0.00623 0.00000 -0.11800 0.00000
12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00719 0.00000 0.13625
14 4XZ 0.00000 0.00000 -0.01449 0.00000 0.08632
15 4YZ 0.00000 0.01449 0.00000 0.08632 0.00000
16 2 H 1S -0.05315 0.10314 0.00000 -0.77133 0.00000
17 2S -0.91769 1.63189 0.00000 0.15062 0.00000
18 3PX 0.00000 0.00000 0.00805 0.00000 0.05411
19 3PY -0.00815 0.00014 0.00000 0.00832 0.00000
20 3PZ 0.00265 -0.00539 0.00000 0.01596 0.00000
21 3 H 1S -0.05315 -0.05157 0.08932 0.38566 0.66799
22 2S -0.91769 -0.81595 1.41326 -0.07531 -0.13044
23 3PX 0.00706 0.00355 0.00191 -0.01983 0.01977
24 3PY 0.00407 -0.00601 -0.00355 0.04266 -0.01983
25 3PZ 0.00265 0.00269 -0.00466 -0.00798 -0.01383
26 4 H 1S -0.05315 -0.05157 -0.08932 0.38566 -0.66799
27 2S -0.91769 -0.81595 -1.41326 -0.07531 0.13044
28 3PX -0.00706 -0.00355 0.00191 0.01983 0.01977
29 3PY 0.00407 -0.00601 0.00355 0.04266 0.01983
30 3PZ 0.00265 0.00269 0.00466 -0.00798 0.01383
11 12 13 14 15
(A1)--V (E)--V (E)--V (A1)--V (A1)--V
Eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13375
1 1 N 1S 0.01152 0.00000 0.00000 0.06786 -0.07922
2 2S -0.12802 0.00000 0.00000 -0.67802 -1.49869
3 2PX 0.00000 0.00000 -0.88746 0.00000 0.00000
4 2PY 0.00000 0.88746 0.00000 0.00000 0.00000
5 2PZ -0.96690 0.00000 0.00000 0.07975 0.15968
6 3S -0.16743 0.00000 0.00000 1.06827 3.94907
7 3PX 0.00000 0.00000 1.54924 0.00000 0.00000
8 3PY 0.00000 -1.54924 0.00000 0.00000 0.00000
9 3PZ 1.13535 0.00000 0.00000 0.05465 -0.74742
10 4XX -0.08156 0.14604 0.00000 0.05892 -0.37784
11 4YY -0.08156 -0.14604 0.00000 0.05892 -0.37784
12 4ZZ -0.04338 0.00000 0.00000 -0.21489 -0.04246
13 4XY 0.00000 0.00000 -0.16863 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.12871 0.00000 0.00000
15 4YZ 0.00000 0.12871 0.00000 0.00000 0.00000
16 2 H 1S 0.00345 -0.46188 0.00000 0.64625 -0.30297
17 2S 0.20539 1.58484 0.00000 -0.58633 -0.77966
18 3PX 0.00000 0.00000 -0.03636 0.00000 0.00000
19 3PY -0.05281 -0.14791 0.00000 0.11196 -0.01881
20 3PZ 0.00870 0.07698 0.00000 0.01076 -0.08702
21 3 H 1S 0.00345 0.23094 -0.40000 0.64625 -0.30297
22 2S 0.20539 -0.79242 1.37251 -0.58633 -0.77966
23 3PX 0.04573 -0.07979 0.10184 -0.09696 0.01629
24 3PY 0.02640 -0.00971 0.07979 -0.05598 0.00941
25 3PZ 0.00870 -0.03849 0.06667 0.01076 -0.08702
26 4 H 1S 0.00345 0.23094 0.40000 0.64625 -0.30297
27 2S 0.20539 -0.79242 -1.37251 -0.58633 -0.77966
28 3PX -0.04573 0.07979 0.10184 0.09696 -0.01629
29 3PY 0.02640 -0.00971 -0.07979 -0.05598 0.00941
30 3PZ 0.00870 -0.03849 -0.06667 0.01076 -0.08702
16 17 18 19 20
(E)--V (E)--V (A1)--V (A2)--V (E)--V
Eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225
1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000
2 2S 0.00000 0.00000 -0.65063 0.00000 0.00000
3 2PX 0.00000 0.01933 0.00000 0.00000 0.00000
4 2PY 0.01933 0.00000 0.00000 0.00000 -0.15884
5 2PZ 0.00000 0.00000 0.01947 0.00000 0.00000
6 3S 0.00000 0.00000 1.92995 0.00000 0.00000
7 3PX 0.00000 0.15545 0.00000 0.00000 0.00000
8 3PY 0.15545 0.00000 0.00000 0.00000 0.69174
9 3PZ 0.00000 0.00000 -0.68234 0.00000 0.00000
10 4XX -0.35775 0.00000 0.25681 0.00000 -0.38888
11 4YY 0.35775 0.00000 0.25681 0.00000 0.38888
12 4ZZ 0.00000 0.00000 -0.87788 0.00000 0.00000
13 4XY 0.00000 -0.41310 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.51783 0.00000 0.00000 0.00000
15 4YZ 0.51783 0.00000 0.00000 0.00000 -0.22624
16 2 H 1S -0.07433 0.00000 -0.47187 0.00000 -0.52310
17 2S -0.02768 0.00000 -0.28020 0.00000 -0.00521
18 3PX 0.00000 -0.27506 0.00000 0.58770 0.00000
19 3PY 0.10269 0.00000 0.00655 0.00000 -0.47177
20 3PZ 0.26979 0.00000 0.22796 0.00000 -0.35476
21 3 H 1S 0.03716 0.06437 -0.47187 0.00000 0.26155
22 2S 0.01384 0.02397 -0.28020 0.00000 0.00260
23 3PX 0.16357 0.00825 -0.00567 -0.29385 -0.05461
24 3PY -0.18062 0.16357 -0.00327 0.50897 -0.37718
25 3PZ -0.13489 -0.23364 0.22796 0.00000 0.17738
26 4 H 1S 0.03716 -0.06437 -0.47187 0.00000 0.26155
27 2S 0.01384 -0.02397 -0.28020 0.00000 0.00260
28 3PX -0.16357 0.00825 0.00567 -0.29385 0.05461
29 3PY -0.18062 -0.16357 -0.00327 -0.50897 -0.37718
30 3PZ -0.13489 0.23364 0.22796 0.00000 0.17738
21 22 23 24 25
(E)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065
1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00000
2 2S 0.00000 0.00000 0.00000 -0.15538 0.00000
3 2PX -0.15884 0.00000 0.17571 0.00000 0.00000
4 2PY 0.00000 0.17571 0.00000 0.00000 -0.03648
5 2PZ 0.00000 0.00000 0.00000 -0.09993 0.00000
6 3S 0.00000 0.00000 0.00000 0.40960 0.00000
7 3PX 0.69174 0.00000 0.06152 0.00000 0.00000
8 3PY 0.00000 0.06152 0.00000 0.00000 0.37302
9 3PZ 0.00000 0.00000 0.00000 -0.50878 0.00000
10 4XX 0.00000 0.34863 0.00000 -0.29379 0.65721
11 4YY 0.00000 -0.34863 0.00000 -0.29379 -0.65721
12 4ZZ 0.00000 0.00000 0.00000 0.76680 0.00000
13 4XY -0.44904 0.00000 0.40256 0.00000 0.00000
14 4XZ -0.22624 0.00000 0.58963 0.00000 0.00000
15 4YZ 0.00000 0.58963 0.00000 0.00000 -0.56642
16 2 H 1S 0.00000 0.34203 0.00000 -0.07345 -0.00832
17 2S 0.00000 -0.27317 0.00000 -0.12525 -0.15532
18 3PX -0.34565 0.00000 -0.30571 0.00000 0.00000
19 3PY 0.00000 0.03875 0.00000 0.30778 0.10071
20 3PZ 0.00000 -0.58810 0.00000 0.56270 0.38692
21 3 H 1S 0.45302 -0.17101 -0.29620 -0.07345 0.00416
22 2S 0.00451 0.13659 0.23658 -0.12525 0.07766
23 3PX -0.44024 0.14915 -0.04737 -0.26654 0.38691
24 3PY -0.05461 -0.21959 0.14915 -0.15389 -0.56944
25 3PZ 0.30723 0.29405 0.50931 0.56270 -0.19346
26 4 H 1S -0.45302 -0.17101 0.29620 -0.07345 0.00416
27 2S -0.00451 0.13659 -0.23658 -0.12525 0.07766
28 3PX -0.44024 -0.14915 -0.04737 0.26654 -0.38691
29 3PY 0.05461 -0.21959 -0.14915 -0.15389 -0.56944
30 3PZ -0.30723 0.29405 -0.50931 0.56270 -0.19346
26 27 28 29 30
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90459
1 1 N 1S 0.00000 -0.20400 0.00000 0.00000 -0.43095
2 2S 0.00000 0.72557 0.00000 0.00000 0.89697
3 2PX 0.03648 0.00000 0.00000 0.84046 0.00000
4 2PY 0.00000 0.00000 0.84046 0.00000 0.00000
5 2PZ 0.00000 -0.41196 0.00000 0.00000 0.39014
6 3S 0.00000 2.02296 0.00000 0.00000 2.56990
7 3PX -0.37302 0.00000 0.00000 0.98055 0.00000
8 3PY 0.00000 0.00000 0.98055 0.00000 0.00000
9 3PZ 0.00000 -0.40242 0.00000 0.00000 -0.18351
10 4XX 0.00000 -0.11246 -0.82252 0.00000 -1.76459
11 4YY 0.00000 -0.11246 0.82252 0.00000 -1.76459
12 4ZZ 0.00000 -0.69930 0.00000 0.00000 -1.34719
13 4XY -0.75889 0.00000 0.00000 -0.94977 0.00000
14 4XZ 0.56642 0.00000 0.00000 -0.88995 0.00000
15 4YZ 0.00000 0.00000 -0.88995 0.00000 0.00000
16 2 H 1S 0.00000 -0.41678 -1.04141 0.00000 0.42432
17 2S 0.00000 -0.45541 -0.64734 0.00000 -0.38183
18 3PX 0.79283 0.00000 0.00000 -0.08443 0.00000
19 3PY 0.00000 0.66576 1.10896 0.00000 -0.43623
20 3PZ 0.00000 -0.28784 -0.46430 0.00000 0.25283
21 3 H 1S -0.00721 -0.41678 0.52071 0.90189 0.42432
22 2S -0.13451 -0.45541 0.32367 0.56061 -0.38183
23 3PX 0.12268 -0.57656 0.51676 0.81061 0.37779
24 3PY -0.38691 -0.33288 0.21391 0.51676 0.21812
25 3PZ 0.33509 -0.28784 0.23215 0.40210 0.25283
26 4 H 1S 0.00721 -0.41678 0.52071 -0.90189 0.42432
27 2S 0.13451 -0.45541 0.32367 -0.56061 -0.38183
28 3PX 0.12268 0.57656 -0.51676 0.81061 -0.37779
29 3PY 0.38691 -0.33288 0.21391 -0.51676 0.21812
30 3PZ -0.33509 -0.28784 0.23215 -0.40210 0.25283
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.06299
2 2S -0.12243 0.39979
3 2PX 0.00000 0.00000 0.45846
4 2PY 0.00000 0.00000 0.00000 0.45846
5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63523
6 3S -0.21146 0.45692 0.00000 0.00000 0.30090
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 0.51110
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 0.10082 0.00000 0.27043 -0.10457
17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174
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 0.10082 -0.23420 -0.13522 -0.10457
22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174
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 0.10082 0.23420 -0.13522 -0.10457
27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174
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 0.58863
7 3PX 0.00000 0.10620
8 3PY 0.00000 0.00000 0.10620
9 3PZ 0.27935 0.00000 0.00000 0.41434
10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054
11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001
12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009
13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070
16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933
17 2S -0.03266 0.00000 0.09668 -0.06526 -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 0.01533 0.00000 0.00317 0.01365 -0.00016
21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065
22 2S -0.03266 -0.08373 -0.04834 -0.06526 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 0.01533 -0.00274 -0.00158 0.01365 0.00009
26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065
27 2S -0.03266 0.08373 -0.04834 -0.06526 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 0.01533 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 -0.01685
17 2S 0.00425 0.00484 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 0.00484 0.00494 0.01084 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 0.00036 0.00021
26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842
27 2S -0.00317 0.00484 -0.00494 -0.01084 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 -0.00036 0.00021
16 17 18 19 20
16 2 H 1S 0.21141
17 2S 0.13364 0.09862
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 0.13364 0.09862
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 0.13364 0.09862
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 -0.02721 0.39979
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 0.63523
6 3S -0.03634 0.35434 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 0.26541
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 0.02603 0.00000 0.08074 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 0.00107
21 3 H 1S -0.00165 0.02603 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 0.00107
26 4 H 1S -0.00165 0.02603 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 0.00107
6 7 8 9 10
6 3S 0.58863
7 3PX 0.00000 0.10620
8 3PY 0.00000 0.00000 0.10620
9 3PZ 0.00000 0.00000 0.00000 0.41434
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 0.01594 -0.00134
17 2S -0.02294 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 0.01594 0.00025
22 2S -0.02294 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 0.01594 0.00025
27 2S -0.02294 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 0.09862
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 0.09862
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 0.09862
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 0.79170
3 2PX 0.75594
4 2PY 0.75594
5 2PZ 0.96718
6 3S 0.90997
7 3PX 0.39490
8 3PY 0.39490
9 3PZ 0.77846
10 4XX -0.00880
11 4YY -0.00880
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 0.00448
19 3PY 0.01165
20 3PZ 0.00837
21 3 H 1S 0.51679
22 2S 0.21970
23 3PX 0.00986
24 3PY 0.00627
25 3PZ 0.00837
26 4 H 1S 0.51679
27 2S 0.21970
28 3PX 0.00986
29 3PY 0.00627
30 3PZ 0.00837
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.703119 0.337966 0.337966 0.337966
2 H 0.337966 0.487768 -0.032370 -0.032370
3 H 0.337966 -0.032370 0.487768 -0.032370
4 H 0.337966 -0.032370 -0.032370 0.487768
Mulliken charges:
1
1 N -0.717016
2 H 0.239005
3 H 0.239005
4 H 0.239005
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
APT charges:
1
1 N -0.391024
2 H 0.130341
3 H 0.130341
4 H 0.130341
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
Electronic spatial extent (au): <R**2>= 26.2375
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.1593 YY= -6.1593 ZZ= -8.7224
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.8544 YY= 0.8544 ZZ= -1.7087
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000
XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.8495 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736
XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.189447387418D+01 E-N=-1.556684623718D+02 KE= 5.604584446774D+01
Symmetry A' KE= 5.342561861128D+01
Symmetry A" KE= 2.620225856458D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -14.305686 21.960790
2 (A1)--O -0.844665 1.812553
3 (E)--O -0.450293 1.310113
4 (E)--O -0.450293 1.310113
5 (A1)--O -0.253186 1.629354
6 (A1)--V 0.079849 1.024127
7 (E)--V 0.169224 1.055090
8 (E)--V 0.169224 1.055090
9 (E)--V 0.678505 1.653207
10 (E)--V 0.678505 1.653207
11 (A1)--V 0.714367 2.707911
12 (E)--V 0.875549 2.900595
13 (E)--V 0.875549 2.900595
14 (A1)--V 0.885551 2.592168
15 (A1)--V 1.133749 2.048008
16 (E)--V 1.418773 2.413196
17 (E)--V 1.418773 2.413196
18 (A1)--V 1.830452 2.869768
19 (A2)--V 2.093793 2.922651
20 (E)--V 2.242249 3.248057
21 (E)--V 2.242249 3.248057
22 (E)--V 2.346341 3.392861
23 (E)--V 2.346341 3.392861
24 (A1)--V 2.792638 3.726854
25 (E)--V 2.950648 3.924493
26 (E)--V 2.950648 3.924493
27 (A1)--V 3.198494 5.751668
28 (E)--V 3.428971 5.351881
29 (E)--V 3.428971 5.351881
30 (A1)--V 3.904586 8.821340
Total kinetic energy from orbitals= 5.604584446774D+01
Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068
Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.117
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: NH3 Optimisation
Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 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) 1.53306 -0.57738
3 N 1 S Ryd( 3S) 0.00043 1.20840
4 N 1 S Ryd( 4S) 0.00000 3.73002
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) 1.83293 -0.21388
10 N 1 pz Ryd( 3p) 0.00520 0.73498
11 N 1 dxy Ryd( 3d) 0.00016 2.41112
12 N 1 dxz Ryd( 3d) 0.00163 2.29439
13 N 1 dyz Ryd( 3d) 0.00163 2.29439
14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41112
15 N 1 dz2 Ryd( 3d) 0.00194 2.07964
16 H 2 S Val( 1S) 0.62250 0.13595 17 H 2 S Ryd( 2S) 0.00093 0.57864 18 H 2 px Ryd( 2p) 0.00034 2.31978 19 H 2 py Ryd( 2p) 0.00053 2.93330 20 H 2 pz Ryd( 2p) 0.00066 2.40560
21 H 3 S Val( 1S) 0.62250 0.13595 22 H 3 S Ryd( 2S) 0.00093 0.57864 23 H 3 px Ryd( 2p) 0.00048 2.77992 24 H 3 py Ryd( 2p) 0.00039 2.47316 25 H 3 pz Ryd( 2p) 0.00066 2.40560
26 H 4 S Val( 1S) 0.62250 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57864 28 H 4 px Ryd( 2p) 0.00048 2.77992 29 H 4 py Ryd( 2p) 0.00039 2.47316 30 H 4 pz Ryd( 2p) 0.00066 2.40560
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 -1.12513 1.99982 6.11102 0.01429 8.12513
H 2 0.37504 0.00000 0.62250 0.00246 0.62496
H 3 0.37504 0.00000 0.62250 0.00246 0.62496
H 4 0.37504 0.00000 0.62250 0.00246 0.62496
=======================================================================
* 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 0.0000
0.0000 0.8155 0.0277 -0.2910 0.0052
0.0000 0.0000 -0.0281 -0.0087 0.0014
( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%)
0.0001 0.4986 0.0059 0.0000 -0.7062
-0.0239 -0.4077 -0.0138 -0.2910 0.0052
0.0076 0.0243 0.0140 0.0044 0.0014
( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%)
0.0001 0.4986 0.0059 0.0000 0.7062
0.0239 -0.4077 -0.0138 -0.2910 0.0052
-0.0076 -0.0243 0.0140 0.0044 0.0014
( 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( 25.39%)p 2.94( 74.52%)d 0.00( 0.10%)
0.0001 0.5037 -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( 72.78%)p 0.37( 27.22%)
0.0038 0.8531 0.0000 0.0017 -0.5217
17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%)
-0.0017 0.5156 0.0000 0.1501 0.8436
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( 72.78%)p 0.37( 27.22%)
0.0038 0.8531 -0.0015 -0.0009 -0.5217
21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%)
-0.0017 0.5156 -0.1300 -0.0751 0.8436
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( 72.78%)p 0.37( 27.22%)
0.0038 0.8531 0.0015 -0.0009 -0.5217
25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%)
-0.0017 0.5156 0.1300 -0.0751 0.8436
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( 24.86%)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 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 -0.60416
2. BD ( 1) N 1 - H 3 1.99909 -0.60416
3. BD ( 1) N 1 - H 4 1.99909 -0.60416
4. CR ( 1) N 1 1.99982 -14.16768
5. LP ( 1) N 1 1.99721 -0.31759 16(v),20(v),24(v),17(v)
21(v),25(v)
6. RY*( 1) N 1 0.00000 1.20804
7. RY*( 2) N 1 0.00000 3.73002
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 2.40909
12. RY*( 7) N 1 0.00000 2.29072
13. RY*( 8) N 1 0.00000 2.29050
14. RY*( 9) N 1 0.00000 2.40932
15. RY*( 10) N 1 0.00000 2.08106
16. RY*( 1) H 2 0.00112 1.11309
17. RY*( 2) H 2 0.00045 1.84866
18. RY*( 3) H 2 0.00034 2.31978
19. RY*( 4) H 2 0.00000 2.94716
20. RY*( 1) H 3 0.00112 1.11309
21. RY*( 2) H 3 0.00045 1.84866
22. RY*( 3) H 3 0.00034 2.31978
23. RY*( 4) H 3 0.00000 2.94716
24. RY*( 1) H 4 0.00112 1.11309
25. RY*( 2) H 4 0.00045 1.84866
26. RY*( 3) H 4 0.00034 2.31978
27. RY*( 4) H 4 0.00000 2.94716
28. BD*( 1) N 1 - H 2 0.00000 0.48617
29. BD*( 1) N 1 - H 3 0.00000 0.48617
30. BD*( 1) N 1 - H 4 0.00000 0.48617
-------------------------------
Total Lewis 9.99428 ( 99.9428%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.00572 ( 0.0572%)
-------------------------------
Total unit 1 10.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -0.0473 -0.0022 0.0002 1.9225 7.7017 7.7020
Low frequencies --- 1089.5366 1693.9474 1693.9474
Diagonal vibrational polarizability:
0.1276755 0.1276760 3.2981628
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A1 E E
Frequencies -- 1089.5366 1693.9474 1693.9474
Red. masses -- 1.1800 1.0644 1.0644
Frc consts -- 0.8253 1.7996 1.7996
IR Inten -- 145.3814 13.5533 13.5533
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00
2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26
3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13
4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13
4 5 6
A1 E E
Frequencies -- 3461.2932 3589.8170 3589.8170
Red. masses -- 1.0272 1.0883 1.0883
Frc consts -- 7.2510 8.2634 8.2634
IR Inten -- 1.0608 0.2711 0.2711
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00
2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31
3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15
4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 1 and mass 1.00783
Molecular mass: 17.02655 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 6.14442 6.14442 9.48278
X -0.68527 0.72829 0.00000
Y 0.72829 0.68527 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an oblate symmetric top.
Rotational symmetry number 3.
Rotational temperatures (Kelvin) 14.09633 14.09633 9.13380
Rotational constants (GHZ): 293.72022 293.72022 190.31775
Zero-point vibrational energy 90427.9 (Joules/Mol)
21.61278 (Kcal/Mol)
Vibrational temperatures: 1567.60 2437.21 2437.21 4980.02 5164.94
(Kelvin) 5164.94
Zero-point correction= 0.034442 (Hartree/Particle)
Thermal correction to Energy= 0.037305
Thermal correction to Enthalpy= 0.038249
Thermal correction to Gibbs Free Energy= 0.016403
Sum of electronic and zero-point Energies= -56.523327
Sum of electronic and thermal Energies= -56.520464
Sum of electronic and thermal Enthalpies= -56.519519
Sum of electronic and thermal Free Energies= -56.541366
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 23.409 6.326 45.979
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 34.441
Rotational 0.889 2.981 11.463
Vibrational 21.632 0.364 0.075
Q Log10(Q) Ln(Q)
Total Bot 0.285150D-07 -7.544926 -17.372835
Total V=0 0.198304D+09 8.297331 19.105311
Vib (Bot) 0.144629D-15 -15.839746 -36.472362
Vib (V=0) 0.100580D+01 0.002512 0.005784
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.276150D+07 6.441145 14.831285
Rotational 0.713960D+02 1.853674 4.268242
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.000014102
2 1 0.000000000 -0.000002423 -0.000004701
3 1 -0.000002098 0.000001212 -0.000004701
4 1 0.000002098 0.000001212 -0.000004701
-------------------------------------------------------------------
Cartesian Forces: Max 0.000014102 RMS 0.000004854
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000004360 RMS 0.000003804
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.44950
R2 -0.00256 0.44950
R3 -0.00256 -0.00256 0.44950
A1 0.00871 0.00871 -0.00722 0.05336
A2 0.02141 -0.00142 0.02398 -0.04150 0.14023
A3 -0.00142 0.02141 0.02398 -0.04150 -0.02109
D1 -0.01807 -0.01807 -0.01191 -0.02514 -0.00319
A3 D1
A3 0.14023
D1 -0.00319 0.03080
ITU= 0
Eigenvalues --- 0.04541 0.15060 0.15954 0.44969 0.45385
Eigenvalues --- 0.45404
Angle between quadratic step and forces= 37.93 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 4.30D-10 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368
R2 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368
R3 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368
A1 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559
A2 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559
A3 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559
D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
Predicted change in Energy=-5.986263D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|H3N1|HS4018| 11-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||NH3 Optimisation||0,1|N,0.,0.,-0.1033463356|H,0.00000 00006,0.9371643336,0.294150363|H,0.8116081201,-0.4685821673,0.29415036 3|H,-0.8116081207,-0.4685821662,0.294150363||Version=EM64W-G09RevD.01| State=1-A1|HF=-56.5577687|RMSD=4.924e-010|RMSF=4.854e-006|ZeroPoint=0. 0344422|Thermal=0.037305|Dipole=0.,0.,0.7265184|DipoleDeriv=-0.3088562 ,0.,0.,0.,-0.3088575,-0.0000009,0.,-0.0000014,-0.5553577,0.1613294,0., 0.,0.,0.0445758,-0.093783,0.,-0.1861546,0.1851192,0.0737638,0.0505561, -0.0812189,0.050556,0.1321409,0.0468918,-0.161215,0.0930776,0.1851192, 0.0737638,-0.0505561,0.0812189,-0.050556,0.1321409,0.0468918,0.161215, 0.0930776,0.1851192|Polar=9.8264558,0.,9.8264509,0.,-0.0000052,6.06813 64|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63154874,0.,0.63154885,0.,0.00 000006,0.22817151,-0.06038361,0.,0.,0.05982673,0.,-0.36064906,-0.11894 853,0.,0.39658030,0.,-0.17857223,-0.07605719,0.,0.14162491,0.07584615, -0.28558263,0.13001868,-0.10301246,0.00027845,-0.00278048,-0.00242642, 0.31239190,0.13001873,-0.13544993,0.05947425,0.03438013,-0.01796562,0. 01847366,-0.14581857,0.14401512,-0.15464806,0.08928610,-0.07605718,0.0 1478545,-0.01133817,0.00010552,0.12265077,-0.07081245,0.07584615,-0.28 558263,-0.13001868,0.10301246,0.00027845,0.00278048,0.00242642,-0.0270 8766,-0.01858031,0.01721187,0.31239190,-0.13001873,-0.13544993,0.05947 425,-0.03438013,-0.01796562,0.01847366,0.01858031,0.00940048,-0.007135 49,0.14581857,0.14401512,0.15464806,0.08928610,-0.07605718,-0.01478545 ,-0.01133817,0.00010552,-0.01721187,-0.00713549,0.00010552,-0.12265077 ,-0.07081245,0.07584615||0.,0.,-0.00001410,0.,0.00000242,0.00000470,0. 00000210,-0.00000121,0.00000470,-0.00000210,-0.00000121,0.00000470|||@
ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 10:16:14 2019.