01503585NF3 OPT.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= 7696.
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This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
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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
28-Feb-2019
******************************************
%chk=H:\1styearlab\01503585NF3_OPT.chk
Default route: MaxDisk=10GB
----------------------------------------------------------------------
# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine
pop=(full,nbo)
----------------------------------------------------------------------
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;
----------------
NF3 optimisation
----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N 0.40248 1.37771 0.
F 0.82915 1.9811 1.04512
F 0.82913 0.17091 0.
F 0.82915 1.9811 -1.04512
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.28 estimate D2E/DX2 !
! R2 R(1,3) 1.28 estimate D2E/DX2 !
! R3 R(1,4) 1.28 estimate D2E/DX2 !
! A1 A(2,1,3) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4713 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 0.402477 1.377709 0.000000
2 9 0 0.829151 1.981101 1.045116
3 9 0 0.829129 0.170908 0.000000
4 9 0 0.829151 1.981101 -1.045116
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 F 1.280000 0.000000
3 F 1.280000 2.090231 0.000000
4 F 1.280000 2.090232 2.090231 0.000000
Stoichiometry F3N
Framework group C3V[C3(N),3SGV(F)]
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 0.338824
2 9 0 0.000000 1.206796 -0.087843
3 9 0 1.045116 -0.603398 -0.087843
4 9 0 -1.045116 -0.603398 -0.087843
---------------------------------------------------------------------
Rotational constants (GHZ): 11.6048214 11.6048214 6.0885148
Standard basis: 6-31G(d,p) (6D, 7F)
There are 37 symmetry adapted cartesian basis functions of A' symmetry.
There are 23 symmetry adapted cartesian basis functions of A" symmetry.
There are 37 symmetry adapted basis functions of A' symmetry.
There are 23 symmetry adapted basis functions of A" symmetry.
60 basis functions, 112 primitive gaussians, 60 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 139.6558507263 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= 60 RedAO= T EigKep= 2.09D-03 NBF= 37 23
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23
ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A2) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
(A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E)
(A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1)
The electronic state of the initial guess is 1-A1.
Keep R1 ints in memory in symmetry-blocked form, NReq=2593745.
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) = -354.032544356 A.U. after 12 cycles
NFock= 12 Conv=0.31D-08 -V/T= 2.0048
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A2) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
(A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E)
(A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -24.76962 -24.76962 -24.76962 -14.58673 -1.42558
Alpha occ. eigenvalues -- -1.27642 -1.27642 -0.80404 -0.65511 -0.65511
Alpha occ. eigenvalues -- -0.60134 -0.49529 -0.49529 -0.45575 -0.45575
Alpha occ. eigenvalues -- -0.43207 -0.27221
Alpha virt. eigenvalues -- 0.10696 0.15429 0.15429 0.57672 0.57672
Alpha virt. eigenvalues -- 0.59594 0.64276 1.03971 1.03971 1.05400
Alpha virt. eigenvalues -- 1.05400 1.06343 1.25028 1.30347 1.30456
Alpha virt. eigenvalues -- 1.30456 1.35396 1.35396 1.44735 1.59343
Alpha virt. eigenvalues -- 1.59343 1.79844 1.81762 1.81762 1.81814
Alpha virt. eigenvalues -- 1.87198 1.87198 2.06555 2.06555 2.11663
Alpha virt. eigenvalues -- 2.24561 2.40115 2.40115 2.63145 2.75020
Alpha virt. eigenvalues -- 2.75020 2.96425 2.96425 2.99516 3.70247
Alpha virt. eigenvalues -- 4.13947 4.13947 4.79279
Molecular Orbital Coefficients:
1 2 3 4 5
(E)--O (E)--O (A1)--O (A1)--O (A1)--O
Eigenvalues -- -24.76962 -24.76962 -24.76962 -14.58673 -1.42558
1 1 N 1S 0.00000 0.00000 0.00000 0.99297 -0.12013
2 2S 0.00000 0.00000 0.00038 0.03417 0.26373
3 2PX 0.00000 0.00064 0.00000 0.00000 0.00000
4 2PY 0.00064 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.00049 -0.00293 -0.09566
6 3S 0.00000 0.00000 0.00153 0.00436 0.04370
7 3PX 0.00000 -0.00033 0.00000 0.00000 0.00000
8 3PY -0.00033 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -0.00101 0.00044 0.01329
10 4XX -0.00002 0.00000 0.00044 -0.00729 0.00267
11 4YY 0.00002 0.00000 0.00044 -0.00729 0.00267
12 4ZZ 0.00000 0.00000 0.00006 -0.00769 -0.00620
13 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.00009 0.00000 0.00000 0.00000
15 4YZ -0.00009 0.00000 0.00000 0.00000 0.00000
16 2 F 1S 0.81079 0.00000 0.57341 0.00006 -0.10742
17 2S 0.01614 0.00000 0.01203 0.00069 0.23664
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY -0.00072 0.00000 -0.00052 -0.00021 -0.08496
20 2PZ 0.00019 0.00000 0.00010 0.00009 0.02054
21 3S 0.01208 0.00000 0.00637 -0.00176 0.22025
22 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000
23 3PY 0.00019 0.00000 0.00101 0.00069 -0.05595
24 3PZ -0.00009 0.00000 -0.00006 -0.00029 0.00937
25 4XX -0.00643 0.00000 -0.00420 0.00047 0.00009
26 4YY -0.00663 0.00000 -0.00469 -0.00027 0.02507
27 4ZZ -0.00649 0.00000 -0.00421 0.00043 0.00080
28 4XY 0.00000 0.00011 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00009 0.00000 0.00011 0.00018 -0.00634
31 3 F 1S -0.40540 0.70216 0.57341 0.00006 -0.10742
32 2S -0.00807 0.01398 0.01203 0.00069 0.23664
33 2PX 0.00031 -0.00054 -0.00045 -0.00018 -0.07358
34 2PY -0.00018 0.00031 0.00026 0.00010 0.04248
35 2PZ -0.00010 0.00017 0.00010 0.00009 0.02054
36 3S -0.00604 0.01046 0.00637 -0.00176 0.22025
37 3PX -0.00013 0.00011 0.00088 0.00060 -0.04845
38 3PY -0.00004 -0.00013 -0.00051 -0.00035 0.02797
39 3PZ 0.00004 -0.00008 -0.00006 -0.00029 0.00937
40 4XX 0.00336 -0.00566 -0.00456 -0.00008 0.01882
41 4YY 0.00317 -0.00566 -0.00432 0.00029 0.00633
42 4ZZ 0.00325 -0.00562 -0.00421 0.00043 0.00080
43 4XY 0.00000 0.00011 0.00024 0.00037 -0.01249
44 4XZ -0.00004 0.00007 0.00009 0.00015 -0.00549
45 4YZ 0.00002 -0.00004 -0.00005 -0.00009 0.00317
46 4 F 1S -0.40540 -0.70216 0.57341 0.00006 -0.10742
47 2S -0.00807 -0.01398 0.01203 0.00069 0.23664
48 2PX -0.00031 -0.00054 0.00045 0.00018 0.07358
49 2PY -0.00018 -0.00031 0.00026 0.00010 0.04248
50 2PZ -0.00010 -0.00017 0.00010 0.00009 0.02054
51 3S -0.00604 -0.01046 0.00637 -0.00176 0.22025
52 3PX 0.00013 0.00011 -0.00088 -0.00060 0.04845
53 3PY -0.00004 0.00013 -0.00051 -0.00035 0.02797
54 3PZ 0.00004 0.00008 -0.00006 -0.00029 0.00937
55 4XX 0.00336 0.00566 -0.00456 -0.00008 0.01882
56 4YY 0.00317 0.00566 -0.00432 0.00029 0.00633
57 4ZZ 0.00325 0.00562 -0.00421 0.00043 0.00080
58 4XY 0.00000 0.00011 -0.00024 -0.00037 0.01249
59 4XZ 0.00004 0.00007 -0.00009 -0.00015 0.00549
60 4YZ 0.00002 0.00004 -0.00005 -0.00009 0.00317
6 7 8 9 10
(E)--O (E)--O (A1)--O (E)--O (E)--O
Eigenvalues -- -1.27642 -1.27642 -0.80404 -0.65511 -0.65511
1 1 N 1S 0.00000 0.00000 -0.14376 0.00000 0.00000
2 2S 0.00000 0.00000 0.36529 0.00000 0.00000
3 2PX 0.18304 0.00000 0.00000 0.00000 0.37189
4 2PY 0.00000 0.18304 0.00000 0.37189 0.00000
5 2PZ 0.00000 0.00000 -0.07845 0.00000 0.00000
6 3S 0.00000 0.00000 0.24067 0.00000 0.00000
7 3PX 0.01805 0.00000 0.00000 0.00000 0.10167
8 3PY 0.00000 0.01805 0.00000 0.10167 0.00000
9 3PZ 0.00000 0.00000 -0.00778 0.00000 0.00000
10 4XX 0.00000 -0.02057 -0.00310 -0.00552 0.00000
11 4YY 0.00000 0.02057 -0.00310 0.00552 0.00000
12 4ZZ 0.00000 0.00000 -0.00148 0.00000 0.00000
13 4XY -0.02375 0.00000 0.00000 0.00000 -0.00637
14 4XZ -0.02512 0.00000 0.00000 0.00000 -0.02916
15 4YZ 0.00000 -0.02512 0.00000 -0.02916 0.00000
16 2 F 1S 0.00000 -0.18357 0.08627 0.06600 0.00000
17 2S 0.00000 0.41787 -0.18149 -0.13007 0.00000
18 2PX 0.01863 0.00000 0.00000 0.00000 0.18861
19 2PY 0.00000 -0.08247 -0.20847 -0.35349 0.00000
20 2PZ 0.00000 0.02975 0.06319 0.15999 0.00000
21 3S 0.00000 0.37109 -0.28051 -0.25360 0.00000
22 3PX 0.01104 0.00000 0.00000 0.00000 0.11692
23 3PY 0.00000 -0.04005 -0.11510 -0.20029 0.00000
24 3PZ 0.00000 0.01313 0.03610 0.08995 0.00000
25 4XX 0.00000 0.00755 -0.00171 0.00220 0.00000
26 4YY 0.00000 0.02142 0.02396 0.02004 0.00000
27 4ZZ 0.00000 0.00769 0.00158 0.00405 0.00000
28 4XY -0.00382 0.00000 0.00000 0.00000 -0.01544
29 4XZ 0.00173 0.00000 0.00000 0.00000 0.00544
30 4YZ 0.00000 -0.00587 -0.00797 -0.01149 0.00000
31 3 F 1S -0.15897 0.09178 0.08627 -0.03300 0.05716
32 2S 0.36188 -0.20893 -0.18149 0.06504 -0.11265
33 2PX -0.05719 0.04377 -0.18054 0.23474 -0.21796
34 2PY 0.04377 -0.00665 0.10424 0.05309 0.23474
35 2PZ 0.02577 -0.01488 0.06319 -0.08000 0.13856
36 3S 0.32137 -0.18555 -0.28051 0.12680 -0.21962
37 3PX -0.02727 0.02212 -0.09968 0.13736 -0.12098
38 3PY 0.02212 -0.00173 0.05755 0.03762 0.13736
39 3PZ 0.01137 -0.00657 0.03610 -0.04498 0.07790
40 4XX 0.01411 -0.01146 0.01754 -0.01782 0.00770
41 4YY 0.01097 -0.00302 0.00471 0.00670 0.01156
42 4ZZ 0.00666 -0.00385 0.00158 -0.00202 0.00351
43 4XY -0.00696 0.00181 -0.01284 -0.00223 -0.01158
44 4XZ -0.00397 0.00329 -0.00690 0.00733 -0.00725
45 4YZ 0.00329 -0.00017 0.00398 0.00121 0.00733
46 4 F 1S 0.15897 0.09178 0.08627 -0.03300 -0.05716
47 2S -0.36188 -0.20893 -0.18149 0.06504 0.11265
48 2PX -0.05719 -0.04377 0.18054 -0.23474 -0.21796
49 2PY -0.04377 -0.00665 0.10424 0.05309 -0.23474
50 2PZ -0.02577 -0.01488 0.06319 -0.08000 -0.13856
51 3S -0.32137 -0.18555 -0.28051 0.12680 0.21962
52 3PX -0.02727 -0.02212 0.09968 -0.13736 -0.12098
53 3PY -0.02212 -0.00173 0.05755 0.03762 -0.13736
54 3PZ -0.01137 -0.00657 0.03610 -0.04498 -0.07790
55 4XX -0.01411 -0.01146 0.01754 -0.01782 -0.00770
56 4YY -0.01097 -0.00302 0.00471 0.00670 -0.01156
57 4ZZ -0.00666 -0.00385 0.00158 -0.00202 -0.00351
58 4XY -0.00696 -0.00181 0.01284 0.00223 -0.01158
59 4XZ -0.00397 -0.00329 0.00690 -0.00733 -0.00725
60 4YZ -0.00329 -0.00017 0.00398 0.00121 -0.00733
11 12 13 14 15
(A1)--O (E)--O (E)--O (E)--O (E)--O
Eigenvalues -- -0.60134 -0.49529 -0.49529 -0.45575 -0.45575
1 1 N 1S -0.04483 0.00000 0.00000 0.00000 0.00000
2 2S 0.10731 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 -0.07181 0.00000 -0.03042 0.00000
4 2PY 0.00000 0.00000 -0.07181 0.00000 -0.03042
5 2PZ 0.34717 0.00000 0.00000 0.00000 0.00000
6 3S 0.10267 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.02347 0.00000 0.07015 0.00000
8 3PY 0.00000 0.00000 0.02347 0.00000 0.07015
9 3PZ 0.18022 0.00000 0.00000 0.00000 0.00000
10 4XX 0.01346 0.00000 0.03596 0.00000 0.01173
11 4YY 0.01346 0.00000 -0.03596 0.00000 -0.01173
12 4ZZ -0.03943 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.04152 0.00000 0.01354 0.00000
14 4XZ 0.00000 -0.01079 0.00000 0.02422 0.00000
15 4YZ 0.00000 0.00000 -0.01079 0.00000 0.02422
16 2 F 1S -0.00492 0.00000 -0.00375 0.00000 0.00077
17 2S 0.00526 0.00000 -0.00969 0.00000 -0.00358
18 2PX 0.00000 0.43464 0.00000 0.22959 0.00000
19 2PY 0.11746 0.00000 0.09331 0.00000 0.31879
20 2PZ 0.26769 0.00000 -0.31411 0.00000 0.40937
21 3S 0.03237 0.00000 0.03324 0.00000 -0.02666
22 3PX 0.00000 0.29775 0.00000 0.14540 0.00000
23 3PY 0.06616 0.00000 0.05547 0.00000 0.22712
24 3PZ 0.16924 0.00000 -0.21287 0.00000 0.26756
25 4XX -0.00075 0.00000 -0.00178 0.00000 0.00451
26 4YY -0.01100 0.00000 -0.00976 0.00000 -0.01865
27 4ZZ 0.00573 0.00000 -0.01176 0.00000 0.00827
28 4XY 0.00000 -0.01674 0.00000 -0.00500 0.00000
29 4XZ 0.00000 0.00103 0.00000 0.00397 0.00000
30 4YZ -0.01689 0.00000 0.01193 0.00000 -0.00997
31 3 F 1S -0.00492 -0.00325 0.00188 0.00067 -0.00039
32 2S 0.00526 -0.00839 0.00484 -0.00310 0.00179
33 2PX 0.10172 0.17864 0.14780 0.29649 -0.03863
34 2PY -0.05873 0.14780 0.34931 -0.03863 0.25189
35 2PZ 0.26769 -0.27203 0.15706 0.35453 -0.20469
36 3S 0.03237 0.02879 -0.01662 -0.02309 0.01333
37 3PX 0.05729 0.11604 0.10491 0.20669 -0.03538
38 3PY -0.03308 0.10491 0.23718 -0.03538 0.16583
39 3PZ 0.16924 -0.18435 0.10644 0.23171 -0.13378
40 4XX -0.00844 -0.01300 -0.00699 -0.01301 0.00318
41 4YY -0.00331 0.00301 0.01276 0.00077 0.00389
42 4ZZ 0.00573 -0.01019 0.00588 0.00716 -0.00414
43 4XY 0.00513 -0.00073 -0.00924 0.00878 -0.00796
44 4XZ -0.01463 0.00921 -0.00472 -0.00649 0.00604
45 4YZ 0.00845 -0.00472 0.00376 0.00604 0.00049
46 4 F 1S -0.00492 0.00325 0.00188 -0.00067 -0.00039
47 2S 0.00526 0.00839 0.00484 0.00310 0.00179
48 2PX -0.10172 0.17864 -0.14780 0.29649 0.03863
49 2PY -0.05873 -0.14780 0.34931 0.03863 0.25189
50 2PZ 0.26769 0.27203 0.15706 -0.35453 -0.20469
51 3S 0.03237 -0.02879 -0.01662 0.02309 0.01333
52 3PX -0.05729 0.11604 -0.10491 0.20669 0.03538
53 3PY -0.03308 -0.10491 0.23718 0.03538 0.16583
54 3PZ 0.16924 0.18435 0.10644 -0.23171 -0.13378
55 4XX -0.00844 0.01300 -0.00699 0.01301 0.00318
56 4YY -0.00331 -0.00301 0.01276 -0.00077 0.00389
57 4ZZ 0.00573 0.01019 0.00588 -0.00716 -0.00414
58 4XY -0.00513 -0.00073 0.00924 0.00878 0.00796
59 4XZ 0.01463 0.00921 0.00472 -0.00649 -0.00604
60 4YZ 0.00845 0.00472 0.00376 -0.00604 0.00049
16 17 18 19 20
(A2)--O (A1)--O (A1)--V (E)--V (E)--V
Eigenvalues -- -0.43207 -0.27221 0.10696 0.15429 0.15429
1 1 N 1S 0.00000 -0.09592 -0.14561 0.00000 0.00000
2 2S 0.00000 0.19061 0.43113 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.71113 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.71113
5 2PZ 0.00000 0.50544 -0.47858 0.00000 0.00000
6 3S 0.00000 0.59938 1.08369 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.85574 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.85574
9 3PZ 0.00000 0.22090 -0.47581 0.00000 0.00000
10 4XX 0.00000 -0.01196 -0.02938 0.00000 0.03870
11 4YY 0.00000 -0.01196 -0.02938 0.00000 -0.03870
12 4ZZ 0.00000 -0.01466 0.04264 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.04469 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00959 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00959
16 2 F 1S 0.00000 0.01465 0.05295 0.00000 0.06429
17 2S 0.00000 -0.03730 -0.11582 0.00000 -0.14226
18 2PX 0.41249 0.00000 0.00000 -0.18414 0.00000
19 2PY 0.00000 0.05939 0.34038 0.00000 0.29619
20 2PZ 0.00000 -0.28533 -0.00417 0.00000 -0.18832
21 3S 0.00000 -0.10249 -0.42172 0.00000 -0.55830
22 3PX 0.27448 0.00000 0.00000 -0.20625 0.00000
23 3PY 0.00000 0.07187 0.38842 0.00000 0.37929
24 3PZ 0.00000 -0.22190 -0.01415 0.00000 -0.20680
25 4XX 0.00000 -0.00097 -0.00619 0.00000 -0.00172
26 4YY 0.00000 -0.01114 0.02782 0.00000 0.00998
27 4ZZ 0.00000 0.00781 -0.00249 0.00000 0.00723
28 4XY -0.01270 0.00000 0.00000 -0.01985 0.00000
29 4XZ 0.00514 0.00000 0.00000 0.01850 0.00000
30 4YZ 0.00000 -0.00355 0.00358 0.00000 -0.01864
31 3 F 1S 0.00000 0.01465 0.05295 0.05568 -0.03214
32 2S 0.00000 -0.03730 -0.11582 -0.12320 0.07113
33 2PX -0.20624 0.05143 0.29478 0.17611 -0.20799
34 2PY -0.35722 -0.02969 -0.17019 -0.20799 -0.06406
35 2PZ 0.00000 -0.28533 -0.00417 -0.16309 0.09416
36 3S 0.00000 -0.10249 -0.42172 -0.48350 0.27915
37 3PX -0.13724 0.06224 0.33638 0.23290 -0.25355
38 3PY -0.23771 -0.03593 -0.19421 -0.25355 -0.05987
39 3PZ 0.00000 -0.22190 -0.01415 -0.17910 0.10340
40 4XX 0.00952 -0.00860 0.01932 -0.00134 -0.01642
41 4YY -0.00952 -0.00351 0.00231 0.00849 0.01229
42 4ZZ 0.00000 0.00781 -0.00249 0.00626 -0.00361
43 4XY 0.00635 0.00509 -0.01701 -0.01003 -0.00567
44 4XZ -0.00257 -0.00307 0.00310 -0.00935 0.01608
45 4YZ -0.00445 0.00177 -0.00179 0.01608 0.00922
46 4 F 1S 0.00000 0.01465 0.05295 -0.05568 -0.03214
47 2S 0.00000 -0.03730 -0.11582 0.12320 0.07113
48 2PX -0.20624 -0.05143 -0.29478 0.17611 0.20799
49 2PY 0.35722 -0.02969 -0.17019 0.20799 -0.06406
50 2PZ 0.00000 -0.28533 -0.00417 0.16309 0.09416
51 3S 0.00000 -0.10249 -0.42172 0.48350 0.27915
52 3PX -0.13724 -0.06224 -0.33638 0.23290 0.25355
53 3PY 0.23771 -0.03593 -0.19421 0.25355 -0.05987
54 3PZ 0.00000 -0.22190 -0.01415 0.17910 0.10340
55 4XX -0.00952 -0.00860 0.01932 0.00134 -0.01642
56 4YY 0.00952 -0.00351 0.00231 -0.00849 0.01229
57 4ZZ 0.00000 0.00781 -0.00249 -0.00626 -0.00361
58 4XY 0.00635 -0.00509 0.01701 -0.01003 0.00567
59 4XZ -0.00257 0.00307 -0.00310 -0.00935 -0.01608
60 4YZ 0.00445 0.00177 -0.00179 -0.01608 0.00922
21 22 23 24 25
(E)--V (E)--V (A1)--V (A1)--V (E)--V
Eigenvalues -- 0.57672 0.57672 0.59594 0.64276 1.03971
1 1 N 1S 0.00000 0.00000 -0.03752 0.01011 0.00000
2 2S 0.00000 0.00000 -0.87376 -0.63438 0.00000
3 2PX 0.00000 -0.63821 0.00000 0.00000 0.30069
4 2PY -0.63821 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.30408 -0.71899 0.00000
6 3S 0.00000 0.00000 2.73583 0.56643 0.00000
7 3PX 0.00000 2.04019 0.00000 0.00000 -0.22851
8 3PY 2.04019 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.24697 1.17010 0.00000
10 4XX -0.11836 0.00000 -0.04237 -0.18527 0.00000
11 4YY 0.11836 0.00000 -0.04237 -0.18527 0.00000
12 4ZZ 0.00000 0.00000 -0.14866 -0.07815 0.00000
13 4XY 0.00000 -0.13667 0.00000 0.00000 -0.19236
14 4XZ 0.00000 -0.06166 0.00000 0.00000 -0.12256
15 4YZ -0.06166 0.00000 0.00000 0.00000 0.00000
16 2 F 1S 0.02453 0.00000 0.02134 -0.01323 0.00000
17 2S -0.05736 0.00000 -0.28343 -0.18413 0.00000
18 2PX 0.00000 -0.14289 0.00000 0.00000 0.26608
19 2PY -0.22961 0.00000 -0.08014 -0.03256 0.00000
20 2PZ -0.02020 0.00000 0.17125 -0.07410 0.00000
21 3S -0.88420 0.00000 -0.33027 0.46148 0.00000
22 3PX 0.00000 -0.24829 0.00000 0.00000 -0.20186
23 3PY 0.47096 0.00000 0.52731 -0.13718 0.00000
24 3PZ -0.23876 0.00000 -0.06017 -0.08417 0.00000
25 4XX 0.03194 0.00000 -0.07242 -0.07946 0.00000
26 4YY -0.18089 0.00000 -0.25212 -0.05387 0.00000
27 4ZZ 0.00785 0.00000 -0.06569 -0.10511 0.00000
28 4XY 0.00000 0.07073 0.00000 0.00000 0.04019
29 4XZ 0.00000 0.00280 0.00000 0.00000 -0.03482
30 4YZ 0.09480 0.00000 0.06240 0.04322 0.00000
31 3 F 1S -0.01227 0.02125 0.02134 -0.01323 -0.03604
32 2S 0.02868 -0.04968 -0.28343 -0.18413 -0.78914
33 2PX 0.03755 -0.20793 -0.06941 -0.02820 -0.26794
34 2PY -0.16457 0.03755 0.04007 0.01628 0.30831
35 2PZ 0.01010 -0.01749 0.17125 -0.07410 0.11631
36 3S 0.44210 -0.76574 -0.33027 0.46148 1.52863
37 3PX -0.31145 0.29115 0.45666 -0.11881 0.42854
38 3PY -0.06848 -0.31145 -0.26365 0.06859 -0.36396
39 3PZ 0.11938 -0.20677 -0.06017 -0.08417 -0.15891
40 4XX 0.10978 -0.08406 -0.20720 -0.06027 -0.35245
41 4YY -0.03530 -0.04494 -0.11735 -0.07306 -0.40612
42 4ZZ -0.00392 0.00679 -0.06569 -0.10511 -0.35233
43 4XY -0.02258 0.10984 0.08985 -0.01279 -0.01347
44 4XZ -0.03984 0.07180 0.05404 0.03743 -0.01424
45 4YZ 0.02580 -0.03984 -0.03120 -0.02161 -0.01188
46 4 F 1S -0.01227 -0.02125 0.02134 -0.01323 0.03604
47 2S 0.02868 0.04968 -0.28343 -0.18413 0.78914
48 2PX -0.03755 -0.20793 0.06941 0.02820 -0.26794
49 2PY -0.16457 -0.03755 0.04007 0.01628 -0.30831
50 2PZ 0.01010 0.01749 0.17125 -0.07410 -0.11631
51 3S 0.44210 0.76574 -0.33027 0.46148 -1.52863
52 3PX 0.31145 0.29115 -0.45666 0.11881 0.42854
53 3PY -0.06848 0.31145 -0.26365 0.06859 0.36396
54 3PZ 0.11938 0.20677 -0.06017 -0.08417 0.15891
55 4XX 0.10978 0.08406 -0.20720 -0.06027 0.35245
56 4YY -0.03530 0.04494 -0.11735 -0.07306 0.40612
57 4ZZ -0.00392 -0.00679 -0.06569 -0.10511 0.35233
58 4XY 0.02258 0.10984 -0.08985 0.01279 -0.01347
59 4XZ 0.03984 0.07180 -0.05404 -0.03743 -0.01424
60 4YZ 0.02580 0.03984 -0.03120 -0.02161 0.01188
26 27 28 29 30
(E)--V (E)--V (E)--V (A1)--V (A1)--V
Eigenvalues -- 1.03971 1.05400 1.05400 1.06343 1.25028
1 1 N 1S 0.00000 0.00000 0.00000 0.03645 -0.03641
2 2S 0.00000 0.00000 0.00000 0.40216 -0.17762
3 2PX 0.00000 0.03084 0.00000 0.00000 0.00000
4 2PY 0.30069 0.00000 0.03084 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 -0.17428 0.21411
6 3S 0.00000 0.00000 0.00000 -0.31516 -0.02087
7 3PX 0.00000 -0.62185 0.00000 0.00000 0.00000
8 3PY -0.22851 0.00000 -0.62185 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 -0.11550 -0.70959
10 4XX -0.16659 0.00000 0.01486 0.25344 -0.09589
11 4YY 0.16659 0.00000 -0.01486 0.25344 -0.09589
12 4ZZ 0.00000 0.00000 0.00000 -0.07652 -0.04720
13 4XY 0.00000 0.01716 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.14629 0.00000 0.00000 0.00000
15 4YZ -0.12256 0.00000 -0.14629 0.00000 0.00000
16 2 F 1S -0.04162 0.00000 -0.02924 -0.02071 -0.00292
17 2S -0.91122 0.00000 -0.43830 -0.40347 -0.13949
18 2PX 0.00000 -0.51692 0.00000 0.00000 0.00000
19 2PY -0.44594 0.00000 0.06476 -0.41554 0.08778
20 2PZ 0.13431 0.00000 0.46676 -0.12306 -0.47714
21 3S 1.76511 0.00000 1.12364 0.78894 0.15783
22 3PX 0.00000 0.63047 0.00000 0.00000 0.00000
23 3PY 0.63867 0.00000 -0.14040 0.58072 -0.10947
24 3PZ -0.18349 0.00000 -0.39908 0.07210 0.72646
25 4XX -0.46512 0.00000 -0.13906 -0.18982 0.05061
26 4YY -0.41080 0.00000 -0.16590 -0.21507 -0.06489
27 4ZZ -0.40683 0.00000 -0.28219 -0.22804 -0.09713
28 4XY 0.00000 -0.12776 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.08463 0.00000 0.00000 0.00000
30 4YZ -0.00738 0.00000 0.03803 -0.06179 0.07179
31 3 F 1S 0.02081 -0.02532 0.01462 -0.02071 -0.00292
32 2S 0.45561 -0.37958 0.21915 -0.40347 -0.13949
33 2PX 0.30831 -0.08066 -0.25187 -0.35987 0.07602
34 2PY 0.08807 -0.25187 -0.37150 0.20777 -0.04389
35 2PZ -0.06715 0.40423 -0.23338 -0.12306 -0.47714
36 3S -0.88255 0.97310 -0.56182 0.78894 0.15783
37 3PX -0.36396 0.05232 0.33380 0.50292 -0.09480
38 3PY 0.00828 0.33380 0.43775 -0.29036 0.05474
39 3PZ 0.09175 -0.34561 0.19954 0.07210 0.72646
40 4XX 0.23830 -0.18577 -0.00339 -0.20876 -0.03601
41 4YY 0.19966 -0.07833 0.15587 -0.19613 0.02174
42 4ZZ 0.20342 -0.24438 0.14109 -0.22804 -0.09713
43 4XY 0.03098 -0.02032 -0.06203 0.01262 0.05775
44 4XZ -0.01188 0.00736 -0.05311 -0.05351 0.06217
45 4YZ -0.02796 -0.05311 -0.05396 0.03089 -0.03589
46 4 F 1S 0.02081 0.02532 0.01462 -0.02071 -0.00292
47 2S 0.45561 0.37958 0.21915 -0.40347 -0.13949
48 2PX -0.30831 -0.08066 0.25187 0.35987 -0.07602
49 2PY 0.08807 0.25187 -0.37150 0.20777 -0.04389
50 2PZ -0.06715 -0.40423 -0.23338 -0.12306 -0.47714
51 3S -0.88255 -0.97310 -0.56182 0.78894 0.15783
52 3PX 0.36396 0.05232 -0.33380 -0.50292 0.09480
53 3PY 0.00828 -0.33380 0.43775 -0.29036 0.05474
54 3PZ 0.09175 0.34561 0.19954 0.07210 0.72646
55 4XX 0.23830 0.18577 -0.00339 -0.20876 -0.03601
56 4YY 0.19966 0.07833 0.15587 -0.19613 0.02174
57 4ZZ 0.20342 0.24438 0.14109 -0.22804 -0.09713
58 4XY -0.03098 -0.02032 0.06203 -0.01262 -0.05775
59 4XZ 0.01188 0.00736 0.05311 0.05351 -0.06217
60 4YZ -0.02796 0.05311 -0.05396 0.03089 -0.03589
31 32 33 34 35
(A2)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 1.30347 1.30456 1.30456 1.35396 1.35396
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 -0.13759 0.00000 -0.15740 0.00000
4 2PY 0.00000 0.00000 -0.13759 0.00000 -0.15740
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.73463 0.00000 -0.07834 0.00000
8 3PY 0.00000 0.00000 0.73463 0.00000 -0.07834
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00000 0.00000 0.04358 0.00000 0.31989
11 4YY 0.00000 0.00000 -0.04358 0.00000 -0.31989
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.05032 0.00000 0.36938 0.00000
14 4XZ 0.00000 0.13482 0.00000 -0.34517 0.00000
15 4YZ 0.00000 0.00000 0.13482 0.00000 -0.34517
16 2 F 1S 0.00000 0.00000 0.00570 0.00000 -0.02290
17 2S 0.00000 0.00000 0.04355 0.00000 -0.28182
18 2PX -0.51021 0.39128 0.00000 0.19890 0.00000
19 2PY 0.00000 0.00000 0.23085 0.00000 0.00802
20 2PZ 0.00000 0.00000 0.50364 0.00000 -0.10333
21 3S 0.00000 0.00000 -0.36592 0.00000 0.66044
22 3PX 0.67562 -0.63631 0.00000 -0.37170 0.00000
23 3PY 0.00000 0.00000 -0.30042 0.00000 -0.13713
24 3PZ 0.00000 0.00000 -0.72917 0.00000 0.29092
25 4XX 0.00000 0.00000 0.00710 0.00000 -0.03107
26 4YY 0.00000 0.00000 -0.12055 0.00000 -0.02538
27 4ZZ 0.00000 0.00000 0.18538 0.00000 -0.28424
28 4XY 0.15214 -0.09162 0.00000 -0.38525 0.00000
29 4XZ 0.00274 0.03967 0.00000 -0.00165 0.00000
30 4YZ 0.00000 0.00000 -0.10120 0.00000 0.22403
31 3 F 1S 0.00000 0.00493 -0.00285 -0.01983 0.01145
32 2S 0.00000 0.03771 -0.02177 -0.24406 0.14091
33 2PX 0.25511 0.27096 0.06947 0.05574 0.08265
34 2PY 0.44186 0.06947 0.35117 0.08265 0.15118
35 2PZ 0.00000 0.43617 -0.25182 -0.08949 0.05167
36 3S 0.00000 -0.31689 0.18296 0.57196 -0.33022
37 3PX -0.33781 -0.38440 -0.14544 -0.19577 -0.10157
38 3PY -0.58511 -0.14544 -0.55234 -0.10157 -0.31305
39 3PZ 0.00000 -0.63148 0.36458 0.25194 -0.14546
40 4XX -0.11410 -0.11112 -0.01519 -0.16768 -0.23683
41 4YY 0.11410 0.01287 0.07192 0.11880 0.26505
42 4ZZ 0.00000 0.16054 -0.09269 -0.24616 0.14212
43 4XY -0.07607 0.03237 -0.07159 -0.09878 -0.16540
44 4XZ -0.00137 -0.06598 0.06100 0.16761 -0.09772
45 4YZ -0.00238 0.06100 0.00445 -0.09772 0.05477
46 4 F 1S 0.00000 -0.00493 -0.00285 0.01983 0.01145
47 2S 0.00000 -0.03771 -0.02177 0.24406 0.14091
48 2PX 0.25511 0.27096 -0.06947 0.05574 -0.08265
49 2PY -0.44186 -0.06947 0.35117 -0.08265 0.15118
50 2PZ 0.00000 -0.43617 -0.25182 0.08949 0.05167
51 3S 0.00000 0.31689 0.18296 -0.57196 -0.33022
52 3PX -0.33781 -0.38440 0.14544 -0.19577 0.10157
53 3PY 0.58511 0.14544 -0.55234 0.10157 -0.31305
54 3PZ 0.00000 0.63148 0.36458 -0.25194 -0.14546
55 4XX 0.11410 0.11112 -0.01519 0.16768 -0.23683
56 4YY -0.11410 -0.01287 0.07192 -0.11880 0.26505
57 4ZZ 0.00000 -0.16054 -0.09269 0.24616 0.14212
58 4XY -0.07607 0.03237 0.07159 -0.09878 0.16540
59 4XZ -0.00137 -0.06598 -0.06100 0.16761 0.09772
60 4YZ 0.00238 -0.06100 0.00445 0.09772 0.05477
36 37 38 39 40
(A1)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 1.44735 1.59343 1.59343 1.79844 1.81762
1 1 N 1S 0.01051 0.00000 0.00000 -0.02875 0.00000
2 2S -0.16026 0.00000 0.00000 -0.06162 0.00000
3 2PX 0.00000 0.00000 0.04449 0.00000 0.02697
4 2PY 0.00000 0.04449 0.00000 0.00000 0.00000
5 2PZ 0.13513 0.00000 0.00000 -0.15827 0.00000
6 3S 1.21399 0.00000 0.00000 0.48715 0.00000
7 3PX 0.00000 0.00000 -0.92308 0.00000 -0.69296
8 3PY 0.00000 -0.92308 0.00000 0.00000 0.00000
9 3PZ -0.55807 0.00000 0.00000 -0.38295 0.00000
10 4XX -0.17412 -0.12255 0.00000 0.10263 0.00000
11 4YY -0.17412 0.12255 0.00000 0.10263 0.00000
12 4ZZ 0.52226 0.00000 0.00000 -0.30201 0.00000
13 4XY 0.00000 0.00000 -0.14151 0.00000 0.10812
14 4XZ 0.00000 0.00000 0.09791 0.00000 0.16337
15 4YZ 0.00000 0.09791 0.00000 0.00000 0.00000
16 2 F 1S 0.02571 -0.05403 0.00000 0.01302 0.00000
17 2S 0.42033 -0.93941 0.00000 -0.01454 0.00000
18 2PX 0.00000 0.00000 0.01203 0.00000 0.00557
19 2PY -0.21969 0.30447 0.00000 0.07267 0.00000
20 2PZ -0.02358 -0.20498 0.00000 -0.10442 0.00000
21 3S -1.09768 2.20350 0.00000 -0.22236 0.00000
22 3PX 0.00000 0.00000 0.14329 0.00000 0.09979
23 3PY 0.48214 -0.67439 0.00000 0.05812 0.00000
24 3PZ 0.11096 0.38042 0.00000 0.12742 0.00000
25 4XX -0.11166 -0.38742 0.00000 -0.34198 0.00000
26 4YY 0.32687 -0.56492 0.00000 -0.17607 0.00000
27 4ZZ 0.26623 -0.08815 0.00000 0.55058 0.00000
28 4XY 0.00000 0.00000 -0.05080 0.00000 -0.06841
29 4XZ 0.00000 0.00000 -0.47664 0.00000 -0.05160
30 4YZ 0.22308 0.14075 0.00000 -0.06215 0.00000
31 3 F 1S 0.02571 0.02701 -0.04679 0.01302 -0.02150
32 2S 0.42033 0.46971 -0.81356 -0.01454 -0.28262
33 2PX -0.19026 -0.12663 0.23136 0.06293 -0.03902
34 2PY 0.10984 0.08514 -0.12663 -0.03634 0.02574
35 2PZ -0.02358 0.10249 -0.17752 -0.10442 -0.07335
36 3S -1.09768 -1.10175 1.90829 -0.22236 0.85476
37 3PX 0.41755 0.35406 -0.46997 0.05033 -0.11678
38 3PY -0.24107 -0.06113 0.35406 -0.02906 0.12504
39 3PZ 0.11096 -0.19021 0.32945 0.12742 0.19379
40 4XX 0.21724 0.22728 -0.46985 -0.21755 -0.16617
41 4YY -0.00203 0.24889 -0.35490 -0.30050 0.31267
42 4ZZ 0.26623 0.04407 -0.07634 0.55058 -0.41911
43 4XY -0.21927 -0.06637 0.06416 -0.08296 0.41042
44 4XZ 0.19320 -0.26734 -0.01359 -0.05382 -0.30156
45 4YZ -0.11154 -0.32229 -0.26734 0.03107 0.14431
46 4 F 1S 0.02571 0.02701 0.04679 0.01302 0.02150
47 2S 0.42033 0.46971 0.81356 -0.01454 0.28262
48 2PX 0.19026 0.12663 0.23136 -0.06293 -0.03902
49 2PY 0.10984 0.08514 0.12663 -0.03634 -0.02574
50 2PZ -0.02358 0.10249 0.17752 -0.10442 0.07335
51 3S -1.09768 -1.10175 -1.90829 -0.22236 -0.85476
52 3PX -0.41755 -0.35406 -0.46997 -0.05033 -0.11678
53 3PY -0.24107 -0.06113 -0.35406 -0.02906 -0.12504
54 3PZ 0.11096 -0.19021 -0.32945 0.12742 -0.19379
55 4XX 0.21724 0.22728 0.46985 -0.21755 0.16617
56 4YY -0.00203 0.24889 0.35490 -0.30050 -0.31267
57 4ZZ 0.26623 0.04407 0.07634 0.55058 0.41911
58 4XY 0.21927 0.06637 0.06416 0.08296 0.41042
59 4XZ -0.19320 0.26734 -0.01359 0.05382 -0.30156
60 4YZ -0.11154 -0.32229 0.26734 0.03107 -0.14431
41 42 43 44 45
(E)--V (A2)--V (E)--V (E)--V (E)--V
Eigenvalues -- 1.81762 1.81814 1.87198 1.87198 2.06555
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.19459 0.19080
4 2PY 0.02697 0.00000 0.19459 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 -1.51079 1.33978
8 3PY -0.69296 0.00000 -1.51079 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.09364 0.00000 0.23998 0.00000 0.00000
11 4YY -0.09364 0.00000 -0.23998 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.27710 -0.37882
14 4XZ 0.00000 0.00000 0.00000 0.17009 -0.33190
15 4YZ 0.16337 0.00000 0.17009 0.00000 0.00000
16 2 F 1S -0.02483 0.00000 -0.04665 0.00000 0.00000
17 2S -0.32635 0.00000 -0.82079 0.00000 0.00000
18 2PX 0.00000 -0.02135 0.00000 -0.09786 0.19679
19 2PY -0.05388 0.00000 0.03565 0.00000 0.00000
20 2PZ -0.08470 0.00000 -0.03113 0.00000 0.00000
21 3S 0.98699 0.00000 2.25011 0.00000 0.00000
22 3PX 0.00000 0.02540 0.00000 0.32891 -0.48449
23 3PY -0.18897 0.00000 -0.54271 0.00000 0.00000
24 3PZ 0.22377 0.00000 0.30323 0.00000 0.00000
25 4XX 0.57825 0.00000 -0.16847 0.00000 0.00000
26 4YY -0.40908 0.00000 -0.51904 0.00000 0.00000
27 4ZZ -0.48395 0.00000 -0.03247 0.00000 0.00000
28 4XY 0.00000 -0.06041 0.00000 0.17523 0.48354
29 4XZ 0.00000 0.57850 0.00000 0.52804 -0.02465
30 4YZ -0.38488 0.00000 0.23746 0.00000 0.00000
31 3 F 1S 0.01241 0.00000 0.02333 -0.04040 0.04519
32 2S 0.16317 0.00000 0.41039 -0.71082 0.09945
33 2PX 0.02574 0.01068 -0.05781 0.00227 0.29025
34 2PY -0.00929 0.01849 -0.06448 -0.05781 -0.05396
35 2PZ 0.04235 0.00000 0.01556 -0.02696 0.08980
36 3S -0.49350 0.00000 -1.12505 1.94865 -1.01100
37 3PX 0.12504 -0.01270 0.37743 -0.32481 -0.05139
38 3PY 0.02760 -0.02200 0.11101 0.37743 -0.25005
39 3PZ -0.11188 0.00000 -0.15162 0.26261 -0.36608
40 4XX 0.03669 0.04530 0.32951 -0.30789 0.38527
41 4YY -0.12127 -0.04530 0.01424 -0.28751 0.12736
42 4ZZ 0.24197 0.00000 0.01623 -0.02812 -0.28747
43 4XY -0.27646 0.03020 -0.01176 0.19561 0.22564
44 4XZ 0.14431 -0.28925 0.12582 0.31011 0.28804
45 4YZ -0.13492 -0.50100 0.45540 0.12582 -0.18053
46 4 F 1S 0.01241 0.00000 0.02333 0.04040 -0.04519
47 2S 0.16317 0.00000 0.41039 0.71082 -0.09945
48 2PX -0.02574 0.01068 0.05781 0.00227 0.29025
49 2PY -0.00929 -0.01849 -0.06448 0.05781 0.05396
50 2PZ 0.04235 0.00000 0.01556 0.02696 -0.08980
51 3S -0.49350 0.00000 -1.12505 -1.94865 1.01100
52 3PX -0.12504 -0.01270 -0.37743 -0.32481 -0.05139
53 3PY 0.02760 0.02200 0.11101 -0.37743 0.25005
54 3PZ -0.11188 0.00000 -0.15162 -0.26261 0.36608
55 4XX 0.03669 -0.04530 0.32951 0.30789 -0.38527
56 4YY -0.12127 0.04530 0.01424 0.28751 -0.12736
57 4ZZ 0.24197 0.00000 0.01623 0.02812 0.28747
58 4XY 0.27646 0.03020 0.01176 0.19561 0.22564
59 4XZ -0.14431 -0.28925 -0.12582 0.31011 0.28804
60 4YZ -0.13492 0.50100 0.45540 -0.12582 0.18053
46 47 48 49 50
(E)--V (A2)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 2.06555 2.11663 2.24561 2.40115 2.40115
1 1 N 1S 0.00000 0.00000 -0.06454 0.00000 0.00000
2 2S 0.00000 0.00000 -1.42850 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.25101 0.00000
4 2PY 0.19080 0.00000 0.00000 0.00000 0.25101
5 2PZ 0.00000 0.00000 0.15744 0.00000 0.00000
6 3S 0.00000 0.00000 4.21480 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.03619 0.00000
8 3PY 1.33978 0.00000 0.00000 0.00000 0.03619
9 3PZ 0.00000 0.00000 -1.43501 0.00000 0.00000
10 4XX -0.32807 0.00000 0.20466 0.00000 0.44010
11 4YY 0.32807 0.00000 0.20466 0.00000 -0.44010
12 4ZZ 0.00000 0.00000 -0.56033 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.50819 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.73988 0.00000
15 4YZ -0.33190 0.00000 0.00000 0.00000 0.73988
16 2 F 1S 0.05218 0.00000 0.04676 0.00000 -0.01747
17 2S 0.11484 0.00000 0.71465 0.00000 0.44861
18 2PX 0.00000 0.19935 0.00000 0.01778 0.00000
19 2PY 0.32140 0.00000 0.02097 0.00000 -0.33254
20 2PZ 0.10369 0.00000 -0.08276 0.00000 0.17606
21 3S -1.16740 0.00000 -2.38182 0.00000 -0.45387
22 3PX 0.00000 -0.30771 0.00000 -0.07996 0.00000
23 3PY 0.09298 0.00000 0.70708 0.00000 0.19601
24 3PZ -0.42272 0.00000 0.03244 0.00000 -0.26235
25 4XX 0.41692 0.00000 0.01458 0.00000 0.13292
26 4YY 0.17501 0.00000 0.50929 0.00000 0.20159
27 4ZZ -0.33194 0.00000 0.03318 0.00000 -0.11510
28 4XY 0.00000 0.59277 0.00000 0.11911 0.00000
29 4XZ 0.00000 0.05836 0.00000 -0.33137 0.00000
30 4YZ 0.39227 0.00000 -0.19082 0.00000 0.40727
31 3 F 1S -0.02609 0.00000 0.04676 -0.01513 0.00873
32 2S -0.05742 0.00000 0.71465 0.38851 -0.22430
33 2PX -0.05396 -0.09967 0.01816 -0.24496 0.15169
34 2PY 0.22794 -0.17264 -0.01048 0.15169 -0.06980
35 2PZ -0.05185 0.00000 -0.08276 0.15247 -0.08803
36 3S 0.58370 0.00000 -2.38182 -0.39306 0.22693
37 3PX -0.25005 0.15386 0.61235 0.12702 -0.11950
38 3PY -0.34012 0.26649 -0.35354 -0.11950 -0.01096
39 3PZ 0.21136 0.00000 0.03244 -0.22720 0.13117
40 4XX 0.19632 -0.44458 0.38561 0.20438 -0.01485
41 4YY -0.49229 0.44458 0.13826 0.08531 -0.15241
42 4ZZ 0.16597 0.00000 0.03318 -0.09968 0.05755
43 4XY 0.14890 -0.29638 -0.24735 0.00004 0.06874
44 4XZ -0.18053 -0.02918 -0.16525 0.22261 -0.31984
45 4YZ 0.07958 -0.05054 0.09541 -0.31984 -0.14671
46 4 F 1S -0.02609 0.00000 0.04676 0.01513 0.00873
47 2S -0.05742 0.00000 0.71465 -0.38851 -0.22430
48 2PX 0.05396 -0.09967 -0.01816 -0.24496 -0.15169
49 2PY 0.22794 0.17264 -0.01048 -0.15169 -0.06980
50 2PZ -0.05185 0.00000 -0.08276 -0.15247 -0.08803
51 3S 0.58370 0.00000 -2.38182 0.39306 0.22693
52 3PX 0.25005 0.15386 -0.61235 0.12702 0.11950
53 3PY -0.34012 -0.26649 -0.35354 0.11950 -0.01096
54 3PZ 0.21136 0.00000 0.03244 0.22720 0.13117
55 4XX 0.19632 0.44458 0.38561 -0.20438 -0.01485
56 4YY -0.49229 -0.44458 0.13826 -0.08531 -0.15241
57 4ZZ 0.16597 0.00000 0.03318 0.09968 0.05755
58 4XY -0.14890 -0.29638 0.24735 0.00004 -0.06874
59 4XZ 0.18053 -0.02918 0.16525 0.22261 0.31984
60 4YZ 0.07958 0.05054 0.09541 0.31984 -0.14671
51 52 53 54 55
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 2.63145 2.75020 2.75020 2.96425 2.96425
1 1 N 1S 0.02637 0.00000 0.00000 0.00000 0.00000
2 2S -0.63850 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 -0.53189 0.00000 -0.81453 0.00000
4 2PY 0.00000 0.00000 -0.53189 0.00000 -0.81453
5 2PZ -0.11845 0.00000 0.00000 0.00000 0.00000
6 3S 1.70078 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 -1.16135 0.00000 -0.55942 0.00000
8 3PY 0.00000 0.00000 -1.16135 0.00000 -0.55942
9 3PZ -1.35475 0.00000 0.00000 0.00000 0.00000
10 4XX -0.20087 0.00000 -0.33596 0.00000 1.00312
11 4YY -0.20087 0.00000 0.33596 0.00000 -1.00312
12 4ZZ 0.99620 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 -0.38793 0.00000 1.15831 0.00000
14 4XZ 0.00000 0.94839 0.00000 0.17726 0.00000
15 4YZ 0.00000 0.00000 0.94839 0.00000 0.17726
16 2 F 1S 0.01063 0.00000 0.00670 0.00000 0.05908
17 2S 0.37858 0.00000 -0.63247 0.00000 -0.54184
18 2PX 0.00000 -0.02392 0.00000 0.02625 0.00000
19 2PY -0.08493 0.00000 0.10181 0.00000 0.02433
20 2PZ -0.08559 0.00000 -0.03684 0.00000 0.01202
21 3S -1.12071 0.00000 1.45082 0.00000 0.84953
22 3PX 0.00000 0.38289 0.00000 -0.17771 0.00000
23 3PY 0.53210 0.00000 -0.78298 0.00000 -0.95204
24 3PZ 0.34865 0.00000 0.15216 0.00000 0.38427
25 4XX 0.19540 0.00000 -0.13435 0.00000 -0.13640
26 4YY -0.24481 0.00000 0.64582 0.00000 0.90483
27 4ZZ 0.21081 0.00000 -0.44695 0.00000 0.09173
28 4XY 0.00000 -0.47357 0.00000 0.47318 0.00000
29 4XZ 0.00000 0.24137 0.00000 -0.17510 0.00000
30 4YZ -0.52053 0.00000 0.07315 0.00000 -0.51851
31 3 F 1S 0.01063 0.00580 -0.00335 0.05116 -0.02954
32 2S 0.37858 -0.54774 0.31624 -0.46924 0.27092
33 2PX -0.07355 0.07038 -0.05444 0.02481 0.00083
34 2PY 0.04247 -0.05444 0.00751 0.00083 0.02577
35 2PZ -0.08559 -0.03190 0.01842 0.01041 -0.00601
36 3S -1.12071 1.25645 -0.72541 0.73571 -0.42476
37 3PX 0.46082 -0.49152 0.50484 -0.75845 0.33529
38 3PY -0.26605 0.50484 0.09142 0.33529 -0.37129
39 3PZ 0.34865 0.13177 -0.07608 0.33279 -0.19214
40 4XX -0.13476 0.21280 -0.53299 0.73561 -0.01492
41 4YY 0.08535 0.23015 0.27725 -0.07013 -0.36929
42 4ZZ 0.21081 -0.38707 0.22348 0.07944 -0.04586
43 4XY 0.22011 -0.45622 -0.01002 -0.33257 0.46520
44 4XZ -0.45079 0.11521 0.07284 -0.43266 0.14870
45 4YZ 0.26026 0.07284 0.19931 0.14870 -0.26095
46 4 F 1S 0.01063 -0.00580 -0.00335 -0.05116 -0.02954
47 2S 0.37858 0.54774 0.31624 0.46924 0.27092
48 2PX 0.07355 0.07038 0.05444 0.02481 -0.00083
49 2PY 0.04247 0.05444 0.00751 -0.00083 0.02577
50 2PZ -0.08559 0.03190 0.01842 -0.01041 -0.00601
51 3S -1.12071 -1.25645 -0.72541 -0.73571 -0.42476
52 3PX -0.46082 -0.49152 -0.50484 -0.75845 -0.33529
53 3PY -0.26605 -0.50484 0.09142 -0.33529 -0.37129
54 3PZ 0.34865 -0.13177 -0.07608 -0.33279 -0.19214
55 4XX -0.13476 -0.21280 -0.53299 -0.73561 -0.01492
56 4YY 0.08535 -0.23015 0.27725 0.07013 -0.36929
57 4ZZ 0.21081 0.38707 0.22348 -0.07944 -0.04586
58 4XY -0.22011 -0.45622 0.01002 -0.33257 -0.46520
59 4XZ 0.45079 0.11521 -0.07284 -0.43266 -0.14870
60 4YZ 0.26026 -0.07284 0.19931 -0.14870 -0.26095
56 57 58 59 60
(A1)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.99516 3.70247 4.13947 4.13947 4.79279
1 1 N 1S -0.20995 0.37498 0.00000 0.00000 -0.23351
2 2S 0.59193 -0.92292 0.00000 0.00000 -0.47674
3 2PX 0.00000 0.00000 -0.32782 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 -0.32782 0.00000
5 2PZ -0.36989 -0.46869 0.00000 0.00000 -0.19359
6 3S 4.01689 0.75023 0.00000 0.00000 8.86087
7 3PX 0.00000 0.00000 -1.76294 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -1.76294 0.00000
9 3PZ -1.24321 -0.57275 0.00000 0.00000 -2.84217
10 4XX -0.07265 1.85997 0.00000 0.23283 -0.25306
11 4YY -0.07265 1.85997 0.00000 -0.23283 -0.25306
12 4ZZ -0.75027 0.99371 0.00000 0.00000 -0.78553
13 4XY 0.00000 0.00000 0.26885 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.19230 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.19230 0.00000
16 2 F 1S -0.05849 0.06282 0.00000 -0.55944 0.46586
17 2S 0.77204 0.46014 0.00000 -1.90053 2.03556
18 2PX 0.00000 0.00000 0.00203 0.00000 0.00000
19 2PY -0.11641 0.05064 0.00000 0.27091 -0.24453
20 2PZ -0.00270 -0.01574 0.00000 -0.09733 -0.00429
21 3S -1.63377 -1.61507 0.00000 7.70630 -8.33399
22 3PX 0.00000 0.00000 0.13388 0.00000 0.00000
23 3PY 1.07250 0.95932 0.00000 -1.30683 1.96624
24 3PZ -0.15127 -0.33012 0.00000 0.51586 -0.15934
25 4XX 0.03553 0.43915 0.00000 -2.37115 2.05085
26 4YY -0.62116 -0.37419 0.00000 -1.79275 1.43061
27 4ZZ -0.10248 0.27357 0.00000 -2.38608 1.88006
28 4XY 0.00000 0.00000 0.12410 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.11504 0.00000 0.00000
30 4YZ 0.22064 0.43017 0.00000 -0.24223 0.04845
31 3 F 1S -0.05849 0.06282 -0.48449 0.27972 0.46586
32 2S 0.77204 0.46014 -1.64591 0.95027 2.03556
33 2PX -0.10081 0.04386 0.20369 -0.11643 -0.21177
34 2PY 0.05821 -0.02532 -0.11643 0.06925 0.12226
35 2PZ -0.00270 -0.01574 -0.08429 0.04866 -0.00429
36 3S -1.63377 -1.61507 6.67385 -3.85315 -8.33399
37 3PX 0.92881 0.83080 -0.94665 0.62384 1.70281
38 3PY -0.53625 -0.47966 0.62384 -0.22630 -0.98312
39 3PZ -0.15127 -0.33012 0.44675 -0.25793 -0.15934
40 4XX -0.45699 -0.17086 -1.63126 1.04928 1.58567
41 4YY -0.12864 0.23582 -1.97479 1.03267 1.89579
42 4ZZ -0.10248 0.27357 -2.06640 1.19304 1.88006
43 4XY 0.32835 0.40667 -0.21943 0.19834 0.31012
44 4XZ 0.19108 0.37254 -0.15291 0.15470 0.04195
45 4YZ -0.11032 -0.21509 0.15470 0.02572 -0.02422
46 4 F 1S -0.05849 0.06282 0.48449 0.27972 0.46586
47 2S 0.77204 0.46014 1.64591 0.95027 2.03556
48 2PX 0.10081 -0.04386 0.20369 0.11643 0.21177
49 2PY 0.05821 -0.02532 0.11643 0.06925 0.12226
50 2PZ -0.00270 -0.01574 0.08429 0.04866 -0.00429
51 3S -1.63377 -1.61507 -6.67385 -3.85315 -8.33399
52 3PX -0.92881 -0.83080 -0.94665 -0.62384 -1.70281
53 3PY -0.53625 -0.47966 -0.62384 -0.22630 -0.98312
54 3PZ -0.15127 -0.33012 -0.44675 -0.25793 -0.15934
55 4XX -0.45699 -0.17086 1.63126 1.04928 1.58567
56 4YY -0.12864 0.23582 1.97479 1.03267 1.89579
57 4ZZ -0.10248 0.27357 2.06640 1.19304 1.88006
58 4XY -0.32835 -0.40667 -0.21943 -0.19834 -0.31012
59 4XZ -0.19108 -0.37254 -0.15291 -0.15470 -0.04195
60 4YZ -0.11032 -0.21509 -0.15470 0.02572 -0.02422
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.06461
2 2S -0.14673 0.50401
3 2PX 0.00000 0.00000 0.35577
4 2PY 0.00000 0.00000 0.00000 0.35577
5 2PZ -0.08837 0.15922 0.00000 0.00000 0.78263
6 3S -0.19523 0.44970 0.00000 0.00000 0.63105
7 3PX 0.00000 0.00000 0.07459 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.07459 0.00000
9 3PZ -0.05861 0.12425 0.00000 0.00000 0.34712
10 4XX -0.01313 -0.00303 0.00000 -0.01751 -0.00273
11 4YY -0.01313 -0.00303 0.00000 0.01751 -0.00273
12 4ZZ -0.00701 -0.01893 0.00000 0.00000 -0.04074
13 4XY 0.00000 0.00000 -0.02022 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03081 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.03081 0.00000
16 2 F 1S -0.00124 0.01133 0.00000 -0.01658 0.01785
17 2S 0.00338 -0.02081 0.00000 0.05786 -0.05087
18 2PX 0.00000 0.00000 0.07071 0.00000 0.00000
19 2PY 0.05802 -0.14929 0.00000 -0.32590 0.19055
20 2PZ 0.00780 0.00568 0.00000 0.15010 -0.11641
21 3S 0.04099 -0.12100 0.00000 -0.05591 -0.07926
22 3PX 0.00000 0.00000 0.03940 0.00000 0.00000
23 3PY 0.02819 -0.07196 0.00000 -0.18541 0.14735
24 3PZ 0.01420 -0.01697 0.00000 0.08601 -0.11426
25 4XX 0.00167 -0.00171 0.00000 0.00437 -0.00125
26 4YY -0.01032 0.02410 0.00000 0.02527 -0.02745
27 4ZZ -0.00180 0.00581 0.00000 0.00701 0.01148
28 4XY 0.00000 0.00000 -0.01017 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00429 0.00000 0.00000
30 4YZ 0.00636 -0.01413 0.00000 -0.01180 -0.01286
31 3 F 1S -0.00124 0.01133 -0.01436 0.00829 0.01785
32 2S 0.00338 -0.02081 0.05011 -0.02893 -0.05087
33 2PX 0.05025 -0.12928 -0.22675 0.17174 0.16502
34 2PY -0.02901 0.07464 0.17174 -0.02844 -0.09528
35 2PZ 0.00780 0.00568 0.12999 -0.07505 -0.11641
36 3S 0.04099 -0.12100 -0.04842 0.02795 -0.07926
37 3PX 0.02442 -0.06232 -0.12921 0.09735 0.12761
38 3PY -0.01410 0.03598 0.09735 -0.01680 -0.07367
39 3PZ 0.01420 -0.01697 0.07449 -0.04300 -0.11426
40 4XX -0.00732 0.01765 0.01354 -0.01663 -0.02090
41 4YY -0.00133 0.00474 0.01213 0.00181 -0.00780
42 4ZZ -0.00180 0.00581 0.00607 -0.00350 0.01148
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55 4XX -0.00001 -0.00042 -0.00052 -0.00004 -0.00009
56 4YY -0.00008 -0.00014 -0.00016 0.00015 -0.00018
57 4ZZ -0.00014 -0.00009 0.00006 -0.00002 -0.00010
58 4XY 0.00016 -0.00006 -0.00046 -0.00004 0.00000
59 4XZ -0.00015 0.00002 -0.00004 -0.00045 0.00009
60 4YZ -0.00018 -0.00010 0.00000 -0.00009 -0.00005
46 47 48 49 50
46 4 F 1S 2.08693
47 2S -0.21384 0.56480
48 2PX 0.03073 -0.04432 0.68898
49 2PY 0.01774 -0.02559 -0.11916 0.82657
50 2PZ 0.00911 -0.00272 -0.07233 -0.04176 0.90045
51 3S -0.24216 0.59024 -0.15781 -0.09111 -0.05236
52 3PX 0.01448 -0.02303 0.43784 -0.09163 -0.05386
53 3PY 0.00836 -0.01330 -0.09163 0.54364 -0.03110
54 3PZ 0.00490 -0.00056 -0.05357 -0.03093 0.60454
55 4XX -0.02159 0.01396 0.04463 -0.00306 0.00378
56 4YY -0.01923 0.00876 -0.00186 0.02775 0.00519
57 4ZZ -0.01727 0.00452 -0.00038 -0.00022 0.01475
58 4XY -0.00236 0.00520 0.01321 0.02684 -0.00142
59 4XZ -0.00074 0.00181 0.00599 -0.00178 0.02422
60 4YZ -0.00043 0.00105 -0.00178 0.00805 0.01399
51 52 53 54 55
51 3S 0.68555
52 3PX -0.08048 0.28292
53 3PY -0.04647 -0.06636 0.35954
54 3PZ -0.02398 -0.03635 -0.02099 0.40887
55 4XX 0.00504 0.02810 -0.00290 0.00228 0.00413
56 4YY 0.00506 -0.00197 0.01799 0.00331 0.00053
57 4ZZ 0.00046 -0.00141 -0.00082 0.00897 0.00035
58 4XY -0.00002 0.00798 0.01736 -0.00103 0.00145
59 4XZ -0.00356 0.00272 -0.00184 0.01513 0.00073
60 4YZ -0.00205 -0.00184 0.00484 0.00874 0.00009
56 57 58 59 60
56 4YY 0.00146
57 4ZZ 0.00034 0.00088
58 4XY 0.00122 0.00001 0.00166
59 4XZ 0.00017 0.00079 0.00017 0.00125
60 4YZ 0.00043 0.00046 0.00032 0.00064 0.00052
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.06461
2 2S -0.03260 0.50401
3 2PX 0.00000 0.00000 0.35577
4 2PY 0.00000 0.00000 0.00000 0.35577
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.78263
6 3S -0.03355 0.34875 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.03873 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.03873 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18026
10 4XX -0.00066 -0.00193 0.00000 0.00000 0.00000
11 4YY -0.00066 -0.00193 0.00000 0.00000 0.00000
12 4ZZ -0.00035 -0.01204 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 F 1S 0.00000 0.00006 0.00000 -0.00020 -0.00007
17 2S 0.00000 -0.00137 0.00000 0.00655 0.00204
18 2PX 0.00000 0.00000 0.00218 0.00000 0.00000
19 2PY -0.00016 0.01343 0.00000 0.04395 0.01116
20 2PZ 0.00001 0.00018 0.00000 0.00879 -0.00118
21 3S 0.00139 -0.02772 0.00000 -0.01261 0.00632
22 3PX 0.00000 0.00000 0.00651 0.00000 0.00000
23 3PY -0.00247 0.03004 0.00000 0.04977 0.02259
24 3PZ 0.00044 -0.00250 0.00000 0.01319 -0.01268
25 4XX 0.00000 -0.00011 0.00000 0.00040 0.00004
26 4YY -0.00051 0.00744 0.00000 0.00805 0.00496
27 4ZZ -0.00001 0.00056 0.00000 0.00101 0.00020
28 4XY 0.00000 0.00000 0.00170 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00025 0.00000 0.00000
30 4YZ -0.00019 0.00210 0.00000 0.00233 0.00098
31 3 F 1S 0.00000 0.00006 -0.00015 -0.00005 -0.00007
32 2S 0.00000 -0.00137 0.00491 0.00164 0.00204
33 2PX -0.00012 0.01007 0.02119 0.01232 0.00837
34 2PY -0.00004 0.00336 0.01232 0.00030 0.00279
35 2PZ 0.00001 0.00018 0.00659 0.00220 -0.00118
36 3S 0.00139 -0.02772 -0.00945 -0.00315 0.00632
37 3PX -0.00185 0.02253 0.02067 0.01828 0.01694
38 3PY -0.00062 0.00751 0.01828 -0.00095 0.00565
39 3PZ 0.00044 -0.00250 0.00989 0.00330 -0.01268
40 4XX -0.00027 0.00438 0.00251 0.00338 0.00301
41 4YY -0.00002 0.00060 0.00207 0.00000 0.00054
42 4ZZ -0.00001 0.00056 0.00076 0.00025 0.00020
43 4XY -0.00022 0.00234 0.00219 0.00001 0.00146
44 4XZ -0.00014 0.00157 0.00104 0.00077 0.00074
45 4YZ -0.00005 0.00052 0.00077 0.00000 0.00025
46 4 F 1S 0.00000 0.00006 -0.00015 -0.00005 -0.00007
47 2S 0.00000 -0.00137 0.00491 0.00164 0.00204
48 2PX -0.00012 0.01007 0.02119 0.01232 0.00837
49 2PY -0.00004 0.00336 0.01232 0.00030 0.00279
50 2PZ 0.00001 0.00018 0.00659 0.00220 -0.00118
51 3S 0.00139 -0.02772 -0.00945 -0.00315 0.00632
52 3PX -0.00185 0.02253 0.02067 0.01828 0.01694
53 3PY -0.00062 0.00751 0.01828 -0.00095 0.00565
54 3PZ 0.00044 -0.00250 0.00989 0.00330 -0.01268
55 4XX -0.00027 0.00438 0.00251 0.00338 0.00301
56 4YY -0.00002 0.00060 0.00207 0.00000 0.00054
57 4ZZ -0.00001 0.00056 0.00076 0.00025 0.00020
58 4XY -0.00022 0.00234 0.00219 0.00001 0.00146
59 4XZ -0.00014 0.00157 0.00104 0.00077 0.00074
60 4YZ -0.00005 0.00052 0.00077 0.00000 0.00025
6 7 8 9 10
6 3S 0.85930
7 3PX 0.00000 0.03227
8 3PY 0.00000 0.00000 0.03227
9 3PZ 0.00000 0.00000 0.00000 0.16303
10 4XX -0.00865 0.00000 0.00000 0.00000 0.00456
11 4YY -0.00865 0.00000 0.00000 0.00000 -0.00099
12 4ZZ -0.01809 0.00000 0.00000 0.00000 -0.00021
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 F 1S 0.00177 0.00000 0.00045 0.00002 0.00000
17 2S -0.02266 0.00000 -0.00456 0.00072 -0.00032
18 2PX 0.00000 0.00987 0.00000 0.00000 0.00000
19 2PY 0.00141 0.00000 0.00257 0.00510 -0.00077
20 2PZ -0.01019 0.00000 0.00560 -0.00245 -0.00003
21 3S -0.10114 0.00000 -0.02321 0.00476 -0.00074
22 3PX 0.00000 0.02467 0.00000 0.00000 0.00000
23 3PY -0.01746 0.00000 0.00125 0.01154 -0.00429
24 3PZ -0.03333 0.00000 0.00956 -0.01301 -0.00010
25 4XX -0.00054 0.00000 0.00053 0.00010 -0.00003
26 4YY -0.00070 0.00000 0.00069 0.00185 -0.00038
27 4ZZ 0.00302 0.00000 0.00076 -0.00043 -0.00005
28 4XY 0.00000 0.00091 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00012 0.00000 0.00000 0.00000
30 4YZ 0.00086 0.00000 0.00017 0.00115 -0.00005
31 3 F 1S 0.00177 0.00034 0.00011 0.00002 -0.00010
32 2S -0.02266 -0.00342 -0.00114 0.00072 0.00206
33 2PX 0.00106 -0.00017 0.00457 0.00383 -0.00098
34 2PY 0.00035 0.00457 0.00348 0.00128 0.00389
35 2PZ -0.01019 0.00420 0.00140 -0.00245 0.00203
36 3S -0.10114 -0.01741 -0.00580 0.00476 0.00361
37 3PX -0.01309 -0.00015 0.00725 0.00865 -0.00124
38 3PY -0.00436 0.00725 0.01157 0.00288 0.00597
39 3PZ -0.03333 0.00717 0.00239 -0.01301 0.00310
40 4XX -0.00067 -0.00011 0.00110 0.00131 0.00004
41 4YY -0.00058 0.00121 -0.00029 0.00043 0.00028
42 4ZZ 0.00302 0.00057 0.00019 -0.00043 0.00009
43 4XY 0.00001 0.00004 0.00018 0.00020 0.00019
44 4XZ 0.00065 0.00004 0.00011 0.00087 0.00011
45 4YZ 0.00022 0.00011 0.00002 0.00029 0.00008
46 4 F 1S 0.00177 0.00034 0.00011 0.00002 -0.00010
47 2S -0.02266 -0.00342 -0.00114 0.00072 0.00206
48 2PX 0.00106 -0.00017 0.00457 0.00383 -0.00098
49 2PY 0.00035 0.00457 0.00348 0.00128 0.00389
50 2PZ -0.01019 0.00420 0.00140 -0.00245 0.00203
51 3S -0.10114 -0.01741 -0.00580 0.00476 0.00361
52 3PX -0.01309 -0.00015 0.00725 0.00865 -0.00124
53 3PY -0.00436 0.00725 0.01157 0.00288 0.00597
54 3PZ -0.03333 0.00717 0.00239 -0.01301 0.00310
55 4XX -0.00067 -0.00011 0.00110 0.00131 0.00004
56 4YY -0.00058 0.00121 -0.00029 0.00043 0.00028
57 4ZZ 0.00302 0.00057 0.00019 -0.00043 0.00009
58 4XY 0.00001 0.00004 0.00018 0.00020 0.00019
59 4XZ 0.00065 0.00004 0.00011 0.00087 0.00011
60 4YZ 0.00022 0.00011 0.00002 0.00029 0.00008
11 12 13 14 15
11 4YY 0.00456
12 4ZZ -0.00021 0.00374
13 4XY 0.00000 0.00000 0.00502
14 4XZ 0.00000 0.00000 0.00000 0.00437
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00437
16 2 F 1S -0.00024 0.00000 0.00000 0.00000 -0.00010
17 2S 0.00452 -0.00009 0.00000 0.00000 0.00166
18 2PX 0.00000 0.00000 0.00389 0.00036 0.00000
19 2PY 0.00430 0.00066 0.00000 0.00000 0.00591
20 2PZ 0.00360 0.00021 0.00000 0.00000 0.00051
21 3S 0.00609 -0.00027 0.00000 0.00000 0.00069
22 3PX 0.00000 0.00000 0.00650 0.00058 0.00000
23 3PY 0.00502 0.00227 0.00000 0.00000 0.00319
24 3PZ 0.00485 -0.00019 0.00000 0.00000 0.00193
25 4XX 0.00006 0.00000 0.00000 0.00000 0.00002
26 4YY 0.00085 0.00021 0.00000 0.00000 0.00076
27 4ZZ 0.00024 -0.00005 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00035 0.00017 0.00000
29 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000
30 4YZ 0.00035 0.00006 0.00000 0.00000 -0.00003
31 3 F 1S 0.00002 0.00000 -0.00015 -0.00008 -0.00003
32 2S -0.00036 -0.00009 0.00251 0.00124 0.00041
33 2PX 0.00029 0.00049 0.00430 0.00280 0.00172
34 2PY 0.00009 0.00016 -0.00019 0.00172 0.00002
35 2PZ 0.00022 0.00021 0.00132 0.00038 0.00013
36 3S 0.00020 -0.00027 0.00154 0.00052 0.00017
37 3PX 0.00136 0.00170 0.00205 0.00128 0.00126
38 3PY -0.00129 0.00057 0.00037 0.00126 -0.00002
39 3PZ 0.00063 -0.00019 0.00101 0.00144 0.00048
40 4XX -0.00007 0.00013 0.00047 0.00023 0.00032
41 4YY -0.00007 0.00003 0.00000 0.00018 0.00000
42 4ZZ -0.00006 -0.00005 0.00015 0.00000 0.00000
43 4XY 0.00000 0.00006 0.00001 0.00022 0.00000
44 4XZ -0.00002 0.00005 0.00013 -0.00001 -0.00002
45 4YZ 0.00000 0.00002 0.00000 -0.00002 0.00000
46 4 F 1S 0.00002 0.00000 -0.00015 -0.00008 -0.00003
47 2S -0.00036 -0.00009 0.00251 0.00124 0.00041
48 2PX 0.00029 0.00049 0.00430 0.00280 0.00172
49 2PY 0.00009 0.00016 -0.00019 0.00172 0.00002
50 2PZ 0.00022 0.00021 0.00132 0.00038 0.00013
51 3S 0.00020 -0.00027 0.00154 0.00052 0.00017
52 3PX 0.00136 0.00170 0.00205 0.00128 0.00126
53 3PY -0.00129 0.00057 0.00037 0.00126 -0.00002
54 3PZ 0.00063 -0.00019 0.00101 0.00144 0.00048
55 4XX -0.00007 0.00013 0.00047 0.00023 0.00032
56 4YY -0.00007 0.00003 0.00000 0.00018 0.00000
57 4ZZ -0.00006 -0.00005 0.00015 0.00000 0.00000
58 4XY 0.00000 0.00006 0.00001 0.00022 0.00000
59 4XZ -0.00002 0.00005 0.00013 -0.00001 -0.00002
60 4YZ 0.00000 0.00002 0.00000 -0.00002 0.00000
16 17 18 19 20
16 2 F 1S 2.08693
17 2S -0.05224 0.56480
18 2PX 0.00000 0.00000 0.89537
19 2PY 0.00000 0.00000 0.00000 0.62018
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.90045
21 3S -0.04156 0.45066 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.29798 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.19228 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.30198
25 4XX -0.00042 0.00275 0.00000 0.00000 0.00000
26 4YY -0.00053 0.00741 0.00000 0.00000 0.00000
27 4ZZ -0.00040 0.00202 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000
34 2PY 0.00000 0.00000 -0.00001 -0.00003 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 3S -0.00001 0.00025 -0.00037 -0.00025 0.00000
37 3PX -0.00001 0.00018 -0.00025 -0.00072 0.00000
38 3PY 0.00002 -0.00070 -0.00149 -0.00265 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017
40 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000
41 4YY 0.00000 -0.00001 0.00000 0.00002 0.00000
42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 -0.00001 0.00002 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000
49 2PY 0.00000 0.00000 -0.00001 -0.00003 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00001 0.00025 -0.00037 -0.00025 0.00000
52 3PX -0.00001 0.00018 -0.00025 -0.00072 0.00000
53 3PY 0.00002 -0.00070 -0.00149 -0.00265 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017
55 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000
56 4YY 0.00000 -0.00001 0.00000 0.00002 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 -0.00001 0.00002 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.68555
22 3PX 0.00000 0.39786
23 3PY 0.00000 0.00000 0.24460
24 3PZ 0.00000 0.00000 0.00000 0.40887
25 4XX 0.00359 0.00000 0.00000 0.00000 0.00030
26 4YY 0.00357 0.00000 0.00000 0.00000 0.00012
27 4ZZ 0.00032 0.00000 0.00000 0.00000 0.00011
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000
32 2S 0.00025 -0.00044 -0.00008 0.00000 0.00000
33 2PX 0.00006 -0.00019 -0.00061 0.00000 0.00000
34 2PY -0.00068 -0.00138 -0.00293 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00017 0.00000
36 3S 0.00450 -0.00245 0.00028 0.00000 -0.00002
37 3PX 0.00136 -0.00061 -0.00242 0.00000 -0.00001
38 3PY -0.00353 -0.00676 -0.01187 0.00000 0.00006
39 3PZ 0.00000 0.00000 0.00000 0.00204 0.00000
40 4XX -0.00001 -0.00010 -0.00002 0.00000 0.00000
41 4YY -0.00023 -0.00002 0.00023 0.00000 0.00000
42 4ZZ -0.00004 -0.00007 -0.00006 0.00000 0.00000
43 4XY -0.00013 -0.00008 0.00017 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000
46 4 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000
47 2S 0.00025 -0.00044 -0.00008 0.00000 0.00000
48 2PX 0.00006 -0.00019 -0.00061 0.00000 0.00000
49 2PY -0.00068 -0.00138 -0.00293 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00017 0.00000
51 3S 0.00450 -0.00245 0.00028 0.00000 -0.00002
52 3PX 0.00136 -0.00061 -0.00242 0.00000 -0.00001
53 3PY -0.00353 -0.00676 -0.01187 0.00000 0.00006
54 3PZ 0.00000 0.00000 0.00000 0.00204 0.00000
55 4XX -0.00001 -0.00010 -0.00002 0.00000 0.00000
56 4YY -0.00023 -0.00002 0.00023 0.00000 0.00000
57 4ZZ -0.00004 -0.00007 -0.00006 0.00000 0.00000
58 4XY -0.00013 -0.00008 0.00017 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000
26 27 28 29 30
26 4YY 0.00563
27 4ZZ 0.00012 0.00088
28 4XY 0.00000 0.00000 0.00144
29 4XZ 0.00000 0.00000 0.00000 0.00015
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00162
31 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S -0.00001 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00003 0.00000 0.00001 0.00000 0.00000
34 2PY -0.00003 0.00000 0.00002 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 3S -0.00021 -0.00004 -0.00014 0.00000 0.00000
37 3PX 0.00036 0.00001 0.00005 0.00000 0.00000
38 3PY -0.00042 -0.00014 0.00014 0.00000 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00005
40 4XX 0.00003 0.00000 0.00000 0.00000 0.00000
41 4YY 0.00002 0.00000 0.00002 0.00000 0.00000
42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 4XY 0.00005 0.00000 0.00001 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S -0.00001 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00003 0.00000 0.00001 0.00000 0.00000
49 2PY -0.00003 0.00000 0.00002 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00021 -0.00004 -0.00014 0.00000 0.00000
52 3PX 0.00036 0.00001 0.00005 0.00000 0.00000
53 3PY -0.00042 -0.00014 0.00014 0.00000 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00005
55 4XX 0.00003 0.00000 0.00000 0.00000 0.00000
56 4YY 0.00002 0.00000 0.00002 0.00000 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00005 0.00000 0.00001 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001
31 32 33 34 35
31 3 F 1S 2.08693
32 2S -0.05224 0.56480
33 2PX 0.00000 0.00000 0.68898
34 2PY 0.00000 0.00000 0.00000 0.82657
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.90045
36 3S -0.04156 0.45066 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.21871 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.27156 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.30198
40 4XX -0.00050 0.00625 0.00000 0.00000 0.00000
41 4YY -0.00044 0.00392 0.00000 0.00000 0.00000
42 4ZZ -0.00040 0.00202 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000
49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00001 0.00025 -0.00062 0.00000 0.00000
52 3PX 0.00001 -0.00052 -0.00513 0.00000 0.00000
53 3PY 0.00000 0.00000 0.00000 0.00002 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017
55 4XX 0.00000 -0.00002 0.00002 0.00000 0.00000
56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 3S 0.68555
37 3PX 0.00000 0.28292
38 3PY 0.00000 0.00000 0.35954
39 3PZ 0.00000 0.00000 0.00000 0.40887
40 4XX 0.00357 0.00000 0.00000 0.00000 0.00413
41 4YY 0.00358 0.00000 0.00000 0.00000 0.00018
42 4ZZ 0.00032 0.00000 0.00000 0.00000 0.00012
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000
47 2S 0.00025 -0.00052 0.00000 0.00000 -0.00002
48 2PX -0.00062 -0.00513 0.00000 0.00000 0.00002
49 2PY 0.00000 0.00000 0.00002 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00017 0.00000
51 3S 0.00450 -0.00217 0.00000 0.00000 -0.00039
52 3PX -0.00217 -0.02209 0.00000 0.00000 0.00014
53 3PY 0.00000 0.00000 0.00043 0.00000 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00204 0.00000
55 4XX -0.00039 0.00014 0.00000 0.00000 0.00011
56 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000
57 4ZZ -0.00004 -0.00013 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00011 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4YY 0.00146
42 4ZZ 0.00011 0.00088
43 4XY 0.00000 0.00000 0.00166
44 4XZ 0.00000 0.00000 0.00000 0.00125
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S 0.00002 -0.00004 0.00000 0.00000 0.00000
52 3PX -0.00007 -0.00013 0.00000 0.00000 0.00000
53 3PY 0.00000 0.00000 0.00011 0.00000 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 4 F 1S 2.08693
47 2S -0.05224 0.56480
48 2PX 0.00000 0.00000 0.68898
49 2PY 0.00000 0.00000 0.00000 0.82657
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.90045
51 3S -0.04156 0.45066 0.00000 0.00000 0.00000
52 3PX 0.00000 0.00000 0.21871 0.00000 0.00000
53 3PY 0.00000 0.00000 0.00000 0.27156 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00000 0.30198
55 4XX -0.00050 0.00625 0.00000 0.00000 0.00000
56 4YY -0.00044 0.00392 0.00000 0.00000 0.00000
57 4ZZ -0.00040 0.00202 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.68555
52 3PX 0.00000 0.28292
53 3PY 0.00000 0.00000 0.35954
54 3PZ 0.00000 0.00000 0.00000 0.40887
55 4XX 0.00357 0.00000 0.00000 0.00000 0.00413
56 4YY 0.00358 0.00000 0.00000 0.00000 0.00018
57 4ZZ 0.00032 0.00000 0.00000 0.00000 0.00012
58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 4YY 0.00146
57 4ZZ 0.00011 0.00088
58 4XY 0.00000 0.00000 0.00166
59 4XZ 0.00000 0.00000 0.00000 0.00125
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052
Gross orbital populations:
1
1 1 N 1S 1.99230
2 2S 0.87055
3 2PX 0.59232
4 2PY 0.59232
5 2PZ 1.06595
6 3S 0.60224
7 3PX 0.11507
8 3PY 0.11507
9 3PZ 0.37132
10 4XX 0.02364
11 4YY 0.02364
12 4ZZ -0.01875
13 4XY 0.04282
14 4XZ 0.02781
15 4YZ 0.02781
16 2 F 1S 1.99345
17 2S 0.96131
18 2PX 1.20535
19 2PY 0.89281
20 2PZ 1.20782
21 3S 0.95877
22 3PX 0.70993
23 3PY 0.50371
24 3PZ 0.68340
25 4XX 0.00697
26 4YY 0.03918
27 4ZZ 0.00795
28 4XY 0.00476
29 4XZ 0.00062
30 4YZ 0.00927
31 3 F 1S 1.99345
32 2S 0.96131
33 2PX 0.97095
34 2PY 1.12722
35 2PZ 1.20782
36 3S 0.95877
37 3PX 0.55527
38 3PY 0.65837
39 3PZ 0.68340
40 4XX 0.02926
41 4YY 0.01316
42 4ZZ 0.00795
43 4XY 0.00849
44 4XZ 0.00711
45 4YZ 0.00278
46 4 F 1S 1.99345
47 2S 0.96131
48 2PX 0.97095
49 2PY 1.12722
50 2PZ 1.20782
51 3S 0.95877
52 3PX 0.55527
53 3PY 0.65837
54 3PZ 0.68340
55 4XX 0.02926
56 4YY 0.01316
57 4ZZ 0.00795
58 4XY 0.00849
59 4XZ 0.00711
60 4YZ 0.00278
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.148183 0.098640 0.098640 0.098640
2 F 0.098640 9.150164 -0.031753 -0.031753
3 F 0.098640 -0.031753 9.150164 -0.031753
4 F 0.098640 -0.031753 -0.031753 9.150164
Mulliken charges:
1
1 N 0.555896
2 F -0.185299
3 F -0.185299
4 F -0.185299
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.555896
2 F -0.185299
3 F -0.185299
4 F -0.185299
Electronic spatial extent (au): <R**2>= 187.2741
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.5004 Tot= 0.5004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.2184 YY= -19.2184 ZZ= -19.7229
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.1682 YY= 0.1682 ZZ= -0.3364
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.2758 ZZZ= -3.0928 XYY= 0.0000
XXY= 0.2758 XXZ= -0.5236 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.5236 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -69.2490 YYYY= -69.2490 ZZZZ= -17.3480 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2749 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -23.0830 XXZZ= -14.3099 YYZZ= -14.3099
XXYZ= 0.2749 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.396558507263D+02 E-N=-1.121126923903D+03 KE= 3.523373425861D+02
Symmetry A' KE= 2.439338628636D+02
Symmetry A" KE= 1.084034797224D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (E)--O -24.769623 37.082845
2 (E)--O -24.769623 37.082845
3 (A1)--O -24.769617 37.086355
4 (A1)--O -14.586735 21.970903
5 (A1)--O -1.425577 3.110829
6 (E)--O -1.276418 3.812198
7 (E)--O -1.276418 3.812198
8 (A1)--O -0.804040 3.594549
9 (E)--O -0.655110 3.017183
10 (E)--O -0.655110 3.017183
11 (A1)--O -0.601338 2.413936
12 (E)--O -0.495292 3.222151
13 (E)--O -0.495292 3.222151
14 (E)--O -0.455754 3.449468
15 (E)--O -0.455754 3.449468
16 (A2)--O -0.432071 3.617896
17 (A1)--O -0.272214 3.206516
18 (A1)--V 0.106962 4.927118
19 (E)--V 0.154292 3.906648
20 (E)--V 0.154292 3.906648
21 (E)--V 0.576719 2.277743
22 (E)--V 0.576719 2.277743
23 (A1)--V 0.595942 2.227258
24 (A1)--V 0.642756 2.196214
25 (E)--V 1.039710 3.442385
26 (E)--V 1.039710 3.442385
27 (E)--V 1.054003 4.261815
28 (E)--V 1.054003 4.261815
29 (A1)--V 1.063427 3.660454
30 (A1)--V 1.250284 4.090598
31 (A2)--V 1.303473 4.335514
32 (E)--V 1.304559 4.067852
33 (E)--V 1.304559 4.067852
34 (E)--V 1.353959 2.646248
35 (E)--V 1.353959 2.646248
36 (A1)--V 1.447350 3.016022
37 (E)--V 1.593434 3.280767
38 (E)--V 1.593434 3.280767
39 (A1)--V 1.798441 3.086693
40 (E)--V 1.817616 2.930240
41 (E)--V 1.817616 2.930240
42 (A2)--V 1.818143 2.869996
43 (E)--V 1.871980 3.085153
44 (E)--V 1.871980 3.085153
45 (E)--V 2.065551 4.041349
46 (E)--V 2.065551 4.041349
47 (A2)--V 2.116626 3.608022
48 (A1)--V 2.245608 3.702873
49 (E)--V 2.401152 4.613137
50 (E)--V 2.401152 4.613137
51 (A1)--V 2.631446 4.194205
52 (E)--V 2.750198 4.628505
53 (E)--V 2.750198 4.628505
54 (E)--V 2.964247 5.421377
55 (E)--V 2.964247 5.421377
56 (A1)--V 2.995163 7.449392
57 (A1)--V 3.702475 8.108710
58 (E)--V 4.139472 11.503410
59 (E)--V 4.139472 11.503410
60 (A1)--V 4.792794 12.999483
Total kinetic energy from orbitals= 3.523373425861D+02
******************************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: NF3 optimisation
Storage needed: 11124 in NPA, 14611 in NBO ( 805306256 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 N 1 S Cor( 1S) 1.99995 -14.50171
2 N 1 S Val( 2S) 1.37214 -0.63905
3 N 1 S Ryd( 3S) 0.01717 1.38118
4 N 1 S Ryd( 4S) 0.00053 3.95738
5 N 1 px Val( 2p) 0.70539 -0.22442
6 N 1 px Ryd( 3p) 0.01205 0.71429
7 N 1 py Val( 2p) 0.70539 -0.22442
8 N 1 py Ryd( 3p) 0.01205 0.71429
9 N 1 pz Val( 2p) 1.51390 -0.31595
10 N 1 pz Ryd( 3p) 0.00644 0.69134
11 N 1 dxy Ryd( 3d) 0.00425 2.30456
12 N 1 dxz Ryd( 3d) 0.00406 2.20992
13 N 1 dyz Ryd( 3d) 0.00406 2.20992
14 N 1 dx2y2 Ryd( 3d) 0.00425 2.30456
15 N 1 dz2 Ryd( 3d) 0.00280 2.29207
16 F 2 S Cor( 1S) 1.99994 -24.54769 17 F 2 S Val( 2S) 1.85528 -1.30076 18 F 2 S Ryd( 3S) 0.00245 1.67695 19 F 2 S Ryd( 4S) 0.00035 3.23298 20 F 2 px Val( 2p) 1.93213 -0.46106 21 F 2 px Ryd( 3p) 0.00024 1.26181 22 F 2 py Val( 2p) 1.49447 -0.45778 23 F 2 py Ryd( 3p) 0.00065 1.60047 24 F 2 pz Val( 2p) 1.91916 -0.45899 25 F 2 pz Ryd( 3p) 0.00094 1.28729 26 F 2 dxy Ryd( 3d) 0.00191 2.03090 27 F 2 dxz Ryd( 3d) 0.00015 1.90448 28 F 2 dyz Ryd( 3d) 0.00176 2.24044 29 F 2 dx2y2 Ryd( 3d) 0.00158 2.53278 30 F 2 dz2 Ryd( 3d) 0.00087 1.99641
31 F 3 S Cor( 1S) 1.99994 -24.54769 32 F 3 S Val( 2S) 1.85528 -1.30076 33 F 3 S Ryd( 3S) 0.00245 1.67695 34 F 3 S Ryd( 4S) 0.00035 3.23298 35 F 3 px Val( 2p) 1.60388 -0.45860 36 F 3 px Ryd( 3p) 0.00055 1.51580 37 F 3 py Val( 2p) 1.82271 -0.46024 38 F 3 py Ryd( 3p) 0.00034 1.34648 39 F 3 pz Val( 2p) 1.91916 -0.45899 40 F 3 pz Ryd( 3p) 0.00094 1.28729 41 F 3 dxy Ryd( 3d) 0.00166 2.40731 42 F 3 dxz Ryd( 3d) 0.00135 2.15645 43 F 3 dyz Ryd( 3d) 0.00055 1.98847 44 F 3 dx2y2 Ryd( 3d) 0.00183 2.15637 45 F 3 dz2 Ryd( 3d) 0.00087 1.99641
46 F 4 S Cor( 1S) 1.99994 -24.54769 47 F 4 S Val( 2S) 1.85528 -1.30076 48 F 4 S Ryd( 3S) 0.00245 1.67695 49 F 4 S Ryd( 4S) 0.00035 3.23298 50 F 4 px Val( 2p) 1.60388 -0.45860 51 F 4 px Ryd( 3p) 0.00055 1.51580 52 F 4 py Val( 2p) 1.82271 -0.46024 53 F 4 py Ryd( 3p) 0.00034 1.34648 54 F 4 pz Val( 2p) 1.91916 -0.45899 55 F 4 pz Ryd( 3p) 0.00094 1.28729 56 F 4 dxy Ryd( 3d) 0.00166 2.40731 57 F 4 dxz Ryd( 3d) 0.00135 2.15645 58 F 4 dyz Ryd( 3d) 0.00055 1.98847 59 F 4 dx2y2 Ryd( 3d) 0.00183 2.15637 60 F 4 dz2 Ryd( 3d) 0.00087 1.99641
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 0.63558 1.99995 4.29682 0.06764 6.36442
F 2 -0.21186 1.99994 7.20103 0.01089 9.21186
F 3 -0.21186 1.99994 7.20103 0.01089 9.21186
F 4 -0.21186 1.99994 7.20103 0.01089 9.21186
=======================================================================
* Total * 0.00000 7.99976 25.89992 0.10032 34.00000
Natural Population -------------------------------------------------------- Core 7.99976 ( 99.9970% of 8) Valence 25.89992 ( 99.6151% of 26) Natural Minimal Basis 33.89968 ( 99.7049% of 34) Natural Rydberg Basis 0.10032 ( 0.2951% of 34) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
N 1 [core]2S( 1.37)2p( 2.92)3S( 0.02)3p( 0.03)3d( 0.02)
F 2 [core]2S( 1.86)2p( 5.35)3d( 0.01)
F 3 [core]2S( 1.86)2p( 5.35)3d( 0.01)
F 4 [core]2S( 1.86)2p( 5.35)3d( 0.01)
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 33.64428 0.35572 4 3 0 10 0 0 0.07
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 7.99976 ( 99.997% of 8) Valence Lewis 25.64452 ( 98.633% of 26) ================== ============================ Total Lewis 33.64428 ( 98.954% of 34) ----------------------------------------------------- Valence non-Lewis 0.29743 ( 0.875% of 34) Rydberg non-Lewis 0.05829 ( 0.171% of 34) ================== ============================ Total non-Lewis 0.35572 ( 1.046% of 34) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99220) BD ( 1) N 1 - F 2
( 35.70%) 0.5975* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%)
0.0000 0.4351 -0.0556 0.0020 0.0000
0.0000 0.8114 0.0668 -0.3754 -0.0036
0.0000 0.0000 -0.0498 -0.0370 -0.0015
( 64.30%) 0.8018* F 2 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%)
0.0000 0.4501 -0.0269 -0.0022 0.0000
0.0000 -0.8508 0.0108 0.2668 -0.0012
0.0000 0.0000 -0.0140 -0.0313 -0.0181
2. (1.99220) BD ( 1) N 1 - F 3
( 35.70%) 0.5975* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%)
0.0000 0.4351 -0.0556 0.0020 0.7027
0.0579 -0.4057 -0.0334 -0.3754 -0.0036
-0.0320 -0.0431 0.0249 0.0185 -0.0015
( 64.30%) 0.8018* F 3 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%)
0.0000 0.4501 -0.0269 -0.0022 -0.7368
0.0093 0.4254 -0.0054 0.2668 -0.0012
-0.0271 -0.0121 0.0070 0.0157 -0.0181
3. (1.99220) BD ( 1) N 1 - F 4
( 35.70%) 0.5975* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%)
0.0000 0.4351 -0.0556 0.0020 -0.7027
-0.0579 -0.4057 -0.0334 -0.3754 -0.0036
0.0320 0.0431 0.0249 0.0185 -0.0015
( 64.30%) 0.8018* F 4 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%)
0.0000 0.4501 -0.0269 -0.0022 0.7368
-0.0093 0.4254 -0.0054 0.2668 -0.0012
0.0271 0.0121 0.0070 0.0157 -0.0181
4. (1.99995) CR ( 1) N 1 s(100.00%)
1.0000 0.0000 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. (1.99994) CR ( 1) F 2 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0000 0.0001 0.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
6. (1.99994) CR ( 1) F 3 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0001
0.0000 0.0000 0.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
7. (1.99994) CR ( 1) F 4 s(100.00%)
1.0000 0.0001 0.0000 0.0000 -0.0001
0.0000 0.0000 0.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
8. (1.99428) LP ( 1) N 1 s( 43.04%)p 1.32( 56.92%)d 0.00( 0.04%)
0.0000 0.6546 0.0434 -0.0004 0.0000
0.0000 0.0000 0.0000 0.7527 -0.0506
0.0000 0.0000 0.0000 0.0000 -0.0198
9. (1.99517) LP ( 1) F 2 s( 73.68%)p 0.36( 26.31%)d 0.00( 0.01%)
-0.0001 0.8583 0.0100 -0.0002 0.0000
0.0000 0.3306 -0.0041 -0.3921 -0.0003
0.0000 0.0000 0.0074 0.0011 -0.0017
10. (1.96215) LP ( 2) F 2 s( 6.05%)p15.52( 93.88%)d 0.01( 0.07%)
-0.0001 0.2458 -0.0068 0.0006 0.0000
0.0000 0.4060 0.0043 0.8798 0.0037
0.0000 0.0000 -0.0219 0.0098 0.0111
11. (1.93389) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%)
0.0000 0.0000 0.0000 0.0000 0.9995
0.0011 0.0000 0.0000 0.0000 0.0000
-0.0291 0.0080 0.0000 0.0000 0.0000
12. (1.99517) LP ( 1) F 3 s( 73.68%)p 0.36( 26.31%)d 0.00( 0.01%)
-0.0001 0.8583 0.0100 -0.0002 0.2863
-0.0036 -0.1653 0.0021 -0.3921 -0.0003
0.0009 0.0064 -0.0037 -0.0005 -0.0017
13. (1.96215) LP ( 2) F 3 s( 6.05%)p15.52( 93.88%)d 0.01( 0.07%)
-0.0001 0.2458 -0.0068 0.0006 0.3516
0.0038 -0.2030 -0.0022 0.8798 0.0037
0.0085 -0.0189 0.0109 -0.0049 0.0111
14. (1.93389) LP ( 3) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%)
0.0000 0.0000 0.0000 0.0000 0.4998
0.0006 0.8656 0.0010 0.0000 0.0000
-0.0146 0.0040 0.0069 -0.0252 0.0000
15. (1.99517) LP ( 1) F 4 s( 73.68%)p 0.36( 26.31%)d 0.00( 0.01%)
-0.0001 0.8583 0.0100 -0.0002 -0.2863
0.0036 -0.1653 0.0021 -0.3921 -0.0003
-0.0009 -0.0064 -0.0037 -0.0005 -0.0017
16. (1.96215) LP ( 2) F 4 s( 6.05%)p15.52( 93.88%)d 0.01( 0.07%)
-0.0001 0.2458 -0.0068 0.0006 -0.3516
-0.0038 -0.2030 -0.0022 0.8798 0.0037
-0.0085 0.0189 0.0109 -0.0049 0.0111
17. (1.93389) LP ( 3) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%)
0.0000 0.0000 0.0000 0.0000 -0.4998
-0.0006 0.8656 0.0010 0.0000 0.0000
0.0146 -0.0040 0.0069 -0.0252 0.0000
18. (0.01255) RY*( 1) N 1 s( 0.00%)p 1.00( 84.10%)d 0.19( 15.90%)
0.0000 0.0000 0.0000 0.0000 -0.0992
0.9117 0.0000 0.0000 0.0000 0.0000
-0.3840 -0.1074 0.0000 0.0000 0.0000
19. (0.01255) RY*( 2) N 1 s( 0.00%)p 1.00( 84.10%)d 0.19( 15.90%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0992 0.9117 0.0000 0.0000
0.0000 0.0000 -0.1074 -0.3840 0.0000
20. (0.00914) RY*( 3) N 1 s( 79.72%)p 0.05( 3.93%)d 0.21( 16.34%)
0.0000 0.0527 0.8913 -0.0045 0.0000
0.0000 0.0000 0.0000 -0.0743 0.1839
0.0000 0.0000 0.0000 0.0000 0.4043
21. (0.00342) RY*( 4) N 1 s( 0.00%)p 1.00( 6.37%)d14.70( 93.63%)
0.0000 0.0000 0.0000 0.0000 -0.0219
0.2514 0.0000 0.0000 0.0000 0.0000
0.7675 -0.5893 0.0000 0.0000 0.0000
22. (0.00342) RY*( 5) N 1 s( 0.00%)p 1.00( 6.37%)d14.70( 93.63%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0219 0.2514 0.0000 0.0000
0.0000 0.0000 -0.5893 0.7675 0.0000
23. (0.00209) RY*( 6) N 1 s( 26.45%)p 1.78( 46.98%)d 1.00( 26.57%)
0.0000 0.0213 0.0944 0.5051 0.0000
0.0000 0.0000 0.0000 0.0088 0.6854
0.0000 0.0000 0.0000 0.0000 -0.5155
24. (0.00094) RY*( 7) N 1 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%)
0.0000 0.0000 0.0000 0.0000 0.0464
0.3144 0.0000 0.0000 0.0000 0.0000
0.5114 0.7984 0.0000 0.0000 0.0000
25. (0.00094) RY*( 8) N 1 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0464 0.3144 0.0000 0.0000
0.0000 0.0000 0.7984 0.5114 0.0000
26. (0.00000) RY*( 9) N 1 s( 30.12%)p 1.64( 49.35%)d 0.68( 20.53%)
27. (0.00000) RY*(10) N 1 s( 62.96%)p 0.01( 0.52%)d 0.58( 36.52%)
28. (0.00289) RY*( 1) F 2 s( 47.43%)p 0.74( 34.89%)d 0.37( 17.68%)
0.0000 0.0042 0.6866 -0.0529 0.0000
0.0000 -0.0207 -0.3799 0.0059 -0.4517
0.0000 0.0000 -0.3521 -0.0004 0.2299
29. (0.00080) RY*( 2) F 2 s( 50.44%)p 0.91( 45.98%)d 0.07( 3.58%)
0.0000 0.0002 0.2736 0.6554 0.0000
0.0000 -0.0056 -0.2664 0.0026 0.6236
0.0000 0.0000 -0.1010 -0.1557 -0.0368
30. (0.00031) RY*( 3) F 2 s( 0.00%)p 1.00( 40.84%)d 1.45( 59.16%)
0.0000 0.0000 0.0000 0.0000 0.0211
-0.6387 0.0000 0.0000 0.0000 0.0000
0.7475 0.1815 0.0000 0.0000 0.0000
31. (0.00022) RY*( 4) F 2 s( 0.00%)p 1.00( 51.19%)d 0.95( 48.81%)
0.0000 0.0000 0.0000 0.0000 0.0203
0.7152 0.0000 0.0000 0.0000 0.0000
0.6636 -0.2185 0.0000 0.0000 0.0000
32. (0.00011) RY*( 5) F 2 s( 8.40%)p 3.01( 25.27%)d 7.89( 66.32%)
0.0000 -0.0021 -0.1601 0.2416 0.0000
0.0000 0.0073 -0.3812 0.0053 -0.3277
0.0000 0.0000 -0.0190 0.2694 -0.7683
33. (0.00007) RY*( 6) F 2 s( 28.78%)p 0.13( 3.88%)d 2.34( 67.34%)
34. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 8.07%)d11.40( 91.93%)
35. (0.00000) RY*( 8) F 2 s( 23.62%)p 1.06( 25.01%)d 2.18( 51.37%)
36. (0.00001) RY*( 9) F 2 s( 24.50%)p 0.20( 4.99%)d 2.88( 70.51%)
37. (0.00001) RY*(10) F 2 s( 16.78%)p 3.59( 60.27%)d 1.37( 22.96%)
38. (0.00289) RY*( 1) F 3 s( 47.43%)p 0.74( 34.89%)d 0.37( 17.68%)
0.0000 0.0042 0.6866 -0.0529 -0.0180
-0.3290 0.0104 0.1900 0.0059 -0.4517
-0.0003 -0.3049 0.1761 0.0002 0.2299
39. (0.00080) RY*( 2) F 3 s( 50.44%)p 0.91( 45.98%)d 0.07( 3.58%)
0.0000 0.0002 0.2736 0.6554 -0.0048
-0.2307 0.0028 0.1332 0.0026 0.6236
-0.1348 -0.0874 0.0505 0.0778 -0.0368
40. (0.00031) RY*( 3) F 3 s( 0.00%)p 1.00( 40.84%)d 1.45( 59.16%)
0.0000 0.0000 0.0000 0.0000 -0.0105
0.3193 -0.0182 0.5531 0.0000 0.0000
-0.3737 -0.0908 -0.1572 -0.6473 0.0000
41. (0.00022) RY*( 4) F 3 s( 0.00%)p 1.00( 51.19%)d 0.95( 48.81%)
0.0000 0.0000 0.0000 0.0000 0.0101
0.3576 0.0176 0.6194 0.0000 0.0000
0.3318 -0.1093 -0.1892 0.5747 0.0000
42. (0.00011) RY*( 5) F 3 s( 8.40%)p 3.01( 25.27%)d 7.89( 66.32%)
0.0000 -0.0021 -0.1601 0.2416 0.0063
-0.3301 -0.0037 0.1906 0.0053 -0.3277
0.2333 -0.0165 0.0095 -0.1347 -0.7683
43. (0.00007) RY*( 6) F 3 s( 28.78%)p 0.13( 3.88%)d 2.34( 67.34%)
44. (0.00000) RY*( 7) F 3 s( 37.06%)p 0.61( 22.72%)d 1.09( 40.22%)
45. (0.00000) RY*( 8) F 3 s( 1.24%)p 7.87( 9.78%)d71.61( 88.98%)
46. (0.00001) RY*( 9) F 3 s( 19.89%)p 3.25( 64.68%)d 0.78( 15.43%)
47. (0.00001) RY*(10) F 3 s( 6.71%)p 0.17( 1.16%)d13.74( 92.14%)
48. (0.00289) RY*( 1) F 4 s( 47.43%)p 0.74( 34.89%)d 0.37( 17.68%)
0.0000 0.0042 0.6866 -0.0529 0.0180
0.3290 0.0104 0.1900 0.0059 -0.4517
0.0003 0.3049 0.1761 0.0002 0.2299
49. (0.00080) RY*( 2) F 4 s( 50.44%)p 0.91( 45.98%)d 0.07( 3.58%)
0.0000 0.0002 0.2736 0.6554 0.0048
0.2307 0.0028 0.1332 0.0026 0.6236
0.1348 0.0874 0.0505 0.0778 -0.0368
50. (0.00031) RY*( 3) F 4 s( 0.00%)p 1.00( 40.84%)d 1.45( 59.16%)
0.0000 0.0000 0.0000 0.0000 0.0105
-0.3193 -0.0182 0.5531 0.0000 0.0000
0.3737 0.0908 -0.1572 -0.6473 0.0000
51. (0.00022) RY*( 4) F 4 s( 0.00%)p 1.00( 51.19%)d 0.95( 48.81%)
0.0000 0.0000 0.0000 0.0000 -0.0101
-0.3576 0.0176 0.6194 0.0000 0.0000
-0.3318 0.1093 -0.1892 0.5747 0.0000
52. (0.00011) RY*( 5) F 4 s( 8.40%)p 3.01( 25.27%)d 7.89( 66.32%)
0.0000 -0.0021 -0.1601 0.2416 -0.0063
0.3301 -0.0037 0.1906 0.0053 -0.3277
-0.2333 0.0165 0.0095 -0.1347 -0.7683
53. (0.00007) RY*( 6) F 4 s( 28.78%)p 0.13( 3.88%)d 2.34( 67.34%)
54. (0.00000) RY*( 7) F 4 s( 37.06%)p 0.61( 22.72%)d 1.09( 40.22%)
55. (0.00000) RY*( 8) F 4 s( 1.24%)p 7.87( 9.78%)d71.61( 88.98%)
56. (0.00001) RY*( 9) F 4 s( 19.89%)p 3.25( 64.68%)d 0.78( 15.43%)
57. (0.00001) RY*(10) F 4 s( 6.71%)p 0.17( 1.16%)d13.74( 92.14%)
58. (0.09914) BD*( 1) N 1 - F 2
( 64.30%) 0.8018* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%)
0.0000 0.4351 -0.0556 0.0020 0.0000
0.0000 0.8114 0.0668 -0.3754 -0.0036
0.0000 0.0000 -0.0498 -0.0370 -0.0015
( 35.70%) -0.5975* F 2 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%)
0.0000 0.4501 -0.0269 -0.0022 0.0000
0.0000 -0.8508 0.0108 0.2668 -0.0012
0.0000 0.0000 -0.0140 -0.0313 -0.0181
59. (0.09914) BD*( 1) N 1 - F 3
( 64.30%) 0.8018* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%)
0.0000 0.4351 -0.0556 0.0020 0.7027
0.0579 -0.4057 -0.0334 -0.3754 -0.0036
-0.0320 -0.0431 0.0249 0.0185 -0.0015
( 35.70%) -0.5975* F 3 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%)
0.0000 0.4501 -0.0269 -0.0022 -0.7368
0.0093 0.4254 -0.0054 0.2668 -0.0012
-0.0271 -0.0121 0.0070 0.0157 -0.0181
60. (0.09914) BD*( 1) N 1 - F 4
( 64.30%) 0.8018* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%)
0.0000 0.4351 -0.0556 0.0020 -0.7027
-0.0579 -0.4057 -0.0334 -0.3754 -0.0036
0.0320 0.0431 0.0249 0.0185 -0.0015
( 35.70%) -0.5975* F 4 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%)
0.0000 0.4501 -0.0269 -0.0022 0.7368
-0.0093 0.4254 -0.0054 0.2668 -0.0012
0.0271 0.0121 0.0070 0.0157 -0.0181
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 - F 2 109.5 90.0 113.3 90.0 3.9 72.5 270.0 1.9
2. BD ( 1) N 1 - F 3 109.5 330.0 113.3 330.0 3.9 72.5 150.0 1.9
3. BD ( 1) N 1 - F 4 109.5 210.0 113.3 210.0 3.9 72.5 30.0 1.9
8. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- --
9. LP ( 1) F 2 -- -- 140.2 90.0 -- -- -- --
10. LP ( 2) F 2 -- -- 24.9 90.0 -- -- -- --
11. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- --
12. LP ( 1) F 3 -- -- 140.2 330.0 -- -- -- --
13. LP ( 2) F 3 -- -- 24.9 330.0 -- -- -- --
14. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- --
15. LP ( 1) F 4 -- -- 140.2 210.0 -- -- -- --
16. LP ( 2) F 4 -- -- 24.9 210.0 -- -- -- --
17. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- --
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 - F 2 / 19. RY*( 2) N 1 0.69 2.05 0.034 1. BD ( 1) N 1 - F 2 / 59. BD*( 1) N 1 - F 3 1.63 1.25 0.041 1. BD ( 1) N 1 - F 2 / 60. BD*( 1) N 1 - F 4 1.63 1.25 0.041 2. BD ( 1) N 1 - F 3 / 18. RY*( 1) N 1 0.52 2.05 0.029 2. BD ( 1) N 1 - F 3 / 58. BD*( 1) N 1 - F 2 1.63 1.25 0.041 2. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 1 - F 4 1.63 1.25 0.041 3. BD ( 1) N 1 - F 4 / 18. RY*( 1) N 1 0.52 2.05 0.029 3. BD ( 1) N 1 - F 4 / 58. BD*( 1) N 1 - F 2 1.63 1.25 0.041 3. BD ( 1) N 1 - F 4 / 59. BD*( 1) N 1 - F 3 1.63 1.25 0.041 5. CR ( 1) F 2 / 19. RY*( 2) N 1 1.96 25.52 0.200 6. CR ( 1) F 3 / 18. RY*( 1) N 1 1.47 25.52 0.173 7. CR ( 1) F 4 / 18. RY*( 1) N 1 1.47 25.52 0.173 8. LP ( 1) N 1 / 20. RY*( 3) N 1 0.61 1.76 0.029 8. LP ( 1) N 1 / 28. RY*( 1) F 2 2.70 2.34 0.071 8. LP ( 1) N 1 / 38. RY*( 1) F 3 2.70 2.34 0.071 8. LP ( 1) N 1 / 48. RY*( 1) F 4 2.70 2.34 0.071 9. LP ( 1) F 2 / 19. RY*( 2) N 1 3.62 2.07 0.077 9. LP ( 1) F 2 / 20. RY*( 3) N 1 1.25 2.38 0.049 9. LP ( 1) F 2 / 23. RY*( 6) N 1 0.79 3.03 0.044 10. LP ( 2) F 2 / 20. RY*( 3) N 1 0.64 1.80 0.031 10. LP ( 2) F 2 / 22. RY*( 5) N 1 1.62 2.57 0.058 10. LP ( 2) F 2 / 59. BD*( 1) N 1 - F 3 4.99 0.69 0.053 10. LP ( 2) F 2 / 60. BD*( 1) N 1 - F 4 4.99 0.69 0.053 11. LP ( 3) F 2 / 18. RY*( 1) N 1 1.62 1.44 0.044 11. LP ( 3) F 2 / 21. RY*( 4) N 1 1.75 2.52 0.060 11. LP ( 3) F 2 / 59. BD*( 1) N 1 - F 3 11.78 0.64 0.078 11. LP ( 3) F 2 / 60. BD*( 1) N 1 - F 4 11.78 0.64 0.078 12. LP ( 1) F 3 / 18. RY*( 1) N 1 2.71 2.07 0.067 12. LP ( 1) F 3 / 19. RY*( 2) N 1 0.90 2.07 0.039 12. LP ( 1) F 3 / 20. RY*( 3) N 1 1.25 2.38 0.049 12. LP ( 1) F 3 / 23. RY*( 6) N 1 0.79 3.03 0.044 13. LP ( 2) F 3 / 20. RY*( 3) N 1 0.64 1.80 0.031 13. LP ( 2) F 3 / 21. RY*( 4) N 1 1.21 2.57 0.050 13. LP ( 2) F 3 / 58. BD*( 1) N 1 - F 2 4.99 0.69 0.053 13. LP ( 2) F 3 / 60. BD*( 1) N 1 - F 4 4.99 0.69 0.053 14. LP ( 3) F 3 / 19. RY*( 2) N 1 1.21 1.44 0.038 14. LP ( 3) F 3 / 22. RY*( 5) N 1 1.31 2.52 0.052 14. LP ( 3) F 3 / 58. BD*( 1) N 1 - F 2 11.78 0.64 0.078 14. LP ( 3) F 3 / 60. BD*( 1) N 1 - F 4 11.78 0.64 0.078 15. LP ( 1) F 4 / 18. RY*( 1) N 1 2.71 2.07 0.067 15. LP ( 1) F 4 / 19. RY*( 2) N 1 0.90 2.07 0.039 15. LP ( 1) F 4 / 20. RY*( 3) N 1 1.25 2.38 0.049 15. LP ( 1) F 4 / 23. RY*( 6) N 1 0.79 3.03 0.044 16. LP ( 2) F 4 / 20. RY*( 3) N 1 0.64 1.80 0.031 16. LP ( 2) F 4 / 21. RY*( 4) N 1 1.21 2.57 0.050 16. LP ( 2) F 4 / 58. BD*( 1) N 1 - F 2 4.99 0.69 0.053 16. LP ( 2) F 4 / 59. BD*( 1) N 1 - F 3 4.99 0.69 0.053 17. LP ( 3) F 4 / 19. RY*( 2) N 1 1.21 1.44 0.038 17. LP ( 3) F 4 / 22. RY*( 5) N 1 1.31 2.52 0.052 17. LP ( 3) F 4 / 58. BD*( 1) N 1 - F 2 11.78 0.64 0.078 17. LP ( 3) F 4 / 59. BD*( 1) N 1 - F 3 11.78 0.64 0.078
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (F3N)
1. BD ( 1) N 1 - F 2 1.99220 -1.07347 59(g),60(g),19(g)
2. BD ( 1) N 1 - F 3 1.99220 -1.07347 58(g),60(g),18(g)
3. BD ( 1) N 1 - F 4 1.99220 -1.07347 58(g),59(g),18(g)
4. CR ( 1) N 1 1.99995 -14.50167
5. CR ( 1) F 2 1.99994 -24.54826 19(v)
6. CR ( 1) F 3 1.99994 -24.54826 18(v)
7. CR ( 1) F 4 1.99994 -24.54826 18(v)
8. LP ( 1) N 1 1.99428 -0.47656 28(v),38(v),48(v),20(g)
9. LP ( 1) F 2 1.99517 -1.09573 19(v),20(v),23(v)
10. LP ( 2) F 2 1.96215 -0.50954 59(v),60(v),22(v),20(v)
11. LP ( 3) F 2 1.93389 -0.46184 59(v),60(v),21(v),18(v)
12. LP ( 1) F 3 1.99517 -1.09573 18(v),20(v),19(v),23(v)
13. LP ( 2) F 3 1.96215 -0.50954 58(v),60(v),21(v),20(v)
14. LP ( 3) F 3 1.93389 -0.46184 58(v),60(v),22(v),19(v)
15. LP ( 1) F 4 1.99517 -1.09573 18(v),20(v),19(v),23(v)
16. LP ( 2) F 4 1.96215 -0.50954 58(v),59(v),21(v),20(v)
17. LP ( 3) F 4 1.93389 -0.46184 58(v),59(v),22(v),19(v)
18. RY*( 1) N 1 0.01255 0.97497
19. RY*( 2) N 1 0.01255 0.97497
20. RY*( 3) N 1 0.00914 1.28746
21. RY*( 4) N 1 0.00342 2.05785
22. RY*( 5) N 1 0.00342 2.05785
23. RY*( 6) N 1 0.00209 1.93103
24. RY*( 7) N 1 0.00094 2.17174
25. RY*( 8) N 1 0.00094 2.17174
26. RY*( 9) N 1 0.00000 1.62939
27. RY*( 10) N 1 0.00000 3.45986
28. RY*( 1) F 2 0.00289 1.86230
29. RY*( 2) F 2 0.00080 2.00557
30. RY*( 3) F 2 0.00031 1.75856
31. RY*( 4) F 2 0.00022 1.56228
32. RY*( 5) F 2 0.00011 1.73847
33. RY*( 6) F 2 0.00007 2.04321
34. RY*( 7) F 2 0.00000 1.87713
35. RY*( 8) F 2 0.00000 2.29520
36. RY*( 9) F 2 0.00001 3.19192
37. RY*( 10) F 2 0.00001 1.42594
38. RY*( 1) F 3 0.00289 1.86230
39. RY*( 2) F 3 0.00080 2.00557
40. RY*( 3) F 3 0.00031 1.75856
41. RY*( 4) F 3 0.00022 1.56228
42. RY*( 5) F 3 0.00011 1.73847
43. RY*( 6) F 3 0.00007 2.04321
44. RY*( 7) F 3 0.00000 2.75194
45. RY*( 8) F 3 0.00000 1.88718
46. RY*( 9) F 3 0.00001 1.54222
47. RY*( 10) F 3 0.00001 2.60886
48. RY*( 1) F 4 0.00289 1.86230
49. RY*( 2) F 4 0.00080 2.00557
50. RY*( 3) F 4 0.00031 1.75856
51. RY*( 4) F 4 0.00022 1.56228
52. RY*( 5) F 4 0.00011 1.73847
53. RY*( 6) F 4 0.00007 2.04321
54. RY*( 7) F 4 0.00000 2.75194
55. RY*( 8) F 4 0.00000 1.88718
56. RY*( 9) F 4 0.00001 1.54222
57. RY*( 10) F 4 0.00001 2.60886
58. BD*( 1) N 1 - F 2 0.09914 0.17826
59. BD*( 1) N 1 - F 3 0.09914 0.17826
60. BD*( 1) N 1 - F 4 0.09914 0.17826
-------------------------------
Total Lewis 33.64428 ( 98.9538%)
Valence non-Lewis 0.29743 ( 0.8748%)
Rydberg non-Lewis 0.05829 ( 0.1714%)
-------------------------------
Total unit 1 34.00000 (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 -0.185739394 0.000002255 0.000000000
2 9 0.061913602 0.038759300 0.067134363
3 9 0.061912190 -0.077520841 0.000000008
4 9 0.061913602 0.038759287 -0.067134371
-------------------------------------------------------------------
Cartesian Forces: Max 0.185739394 RMS 0.073045033
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.093724353 RMS 0.069176395
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 0.73068
R2 0.00000 0.73068
R3 0.00000 0.00000 0.73068
A1 0.00000 0.00000 0.00000 0.25000
A2 0.00000 0.00000 0.00000 0.00000 0.25000
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 0.25000
D1 0.00000 0.02618
ITU= 0
Eigenvalues --- 0.09504 0.25000 0.25000 0.73068 0.73068
Eigenvalues --- 0.73068
RFO step: Lambda=-7.01181791D-02 EMin= 9.50443986D-02
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.867
Iteration 1 RMS(Cart)= 0.09727323 RMS(Int)= 0.04690892
Iteration 2 RMS(Cart)= 0.04202474 RMS(Int)= 0.01881957
Iteration 3 RMS(Cart)= 0.00197692 RMS(Int)= 0.01873144
Iteration 4 RMS(Cart)= 0.00008931 RMS(Int)= 0.01873132
Iteration 5 RMS(Cart)= 0.00000385 RMS(Int)= 0.01873132
Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.01873132
ClnCor: largest displacement from symmetrization is 2.12D-02 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.41885 0.09372 0.00000 0.10143 0.10730 2.52615
R2 2.41885 0.09372 0.00000 0.10143 0.10730 2.52615
R3 2.41885 0.09372 0.00000 0.10143 0.10730 2.52615
A1 1.91063 -0.00605 0.00000 -0.09838 -0.15148 1.75915
A2 1.91063 -0.04237 0.00000 -0.15571 -0.15148 1.75915
A3 1.91063 -0.04237 0.00000 -0.15571 -0.15148 1.75915
D1 2.09440 -0.05931 0.00000 -0.31120 -0.29113 1.80327
Item Value Threshold Converged?
Maximum Force 0.093724 0.000450 NO
RMS Force 0.069176 0.000300 NO
Maximum Displacement 0.260822 0.001800 NO
RMS Displacement 0.115698 0.001200 NO
Predicted change in Energy=-3.885690D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.264456 1.377710 0.000000
2 9 0 0.874864 1.972343 1.029947
3 9 0 0.874843 0.188423 0.000000
4 9 0 0.874864 1.972343 -1.029947
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 F 1.336779 0.000000
3 F 1.336779 2.059894 0.000000
4 F 1.336779 2.059894 2.059894 0.000000
Stoichiometry F3N
Framework group C3V[C3(N),3SGV(F)]
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 0.484730
2 9 0 0.000000 1.189280 -0.125671
3 9 0 1.029947 -0.594640 -0.125671
4 9 0 -1.029947 -0.594640 -0.125671
---------------------------------------------------------------------
Rotational constants (GHZ): 11.3581008 11.3581008 6.2691750
Standard basis: 6-31G(d,p) (6D, 7F)
There are 37 symmetry adapted cartesian basis functions of A' symmetry.
There are 23 symmetry adapted cartesian basis functions of A" symmetry.
There are 37 symmetry adapted basis functions of A' symmetry.
There are 23 symmetry adapted basis functions of A" symmetry.
60 basis functions, 112 primitive gaussians, 60 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 137.2431120346 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= 60 RedAO= T EigKep= 1.69D-03 NBF= 37 23
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23
Initial guess from the checkpoint file: "H:\1styearlab\01503585NF3_OPT.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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A2) (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) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A)
ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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=2593745.
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) = -354.065199739 A.U. after 11 cycles
NFock= 11 Conv=0.34D-08 -V/T= 2.0057
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 -0.031244242 0.000000379 0.000000000
2 9 0.010415014 0.021969702 0.038052850
3 9 0.010414214 -0.043939775 0.000000004
4 9 0.010415014 0.021969694 -0.038052854
-------------------------------------------------------------------
Cartesian Forces: Max 0.043939775 RMS 0.024313374
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.043846998 RMS 0.030954384
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= -3.27D-02 DEPred=-3.89D-02 R= 8.40D-01
TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 5.0454D-01 1.3012D+00
Trust test= 8.40D-01 RLast= 4.34D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.63598
R2 -0.09470 0.63598
R3 -0.09470 -0.09470 0.63598
A1 0.05603 0.05603 0.05603 0.22043
A2 0.01425 0.01425 0.01425 -0.01940 0.28144
A3 0.01425 0.01425 0.01425 -0.01940 0.03144
D1 -0.05073 -0.05073 -0.05073 0.00914 0.07154
A3 D1
A3 0.28144
D1 0.07154 0.12063
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.16781 0.25000 0.35443 0.44683 0.73068
Eigenvalues --- 0.73068
RFO step: Lambda=-1.48293145D-02 EMin= 1.67806308D-01
Quartic linear search produced a step of 0.05284.
Iteration 1 RMS(Cart)= 0.08001296 RMS(Int)= 0.00220209
Iteration 2 RMS(Cart)= 0.00123846 RMS(Int)= 0.00175530
Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00175529
Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00175529
ClnCor: largest displacement from symmetrization is 1.12D-02 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.52615 0.04385 0.00567 0.08840 0.09126 2.61740
R2 2.52615 0.04385 0.00567 0.08840 0.09126 2.61740
R3 2.52615 0.04385 0.00567 0.08840 0.09126 2.61740
A1 1.75915 0.00609 -0.00800 0.04105 0.03842 1.79758
A2 1.75915 0.01832 -0.00800 0.05338 0.03842 1.79758
A3 1.75915 0.01832 -0.00800 0.05338 0.03842 1.79758
D1 1.80327 0.01520 -0.01538 0.06868 0.06182 1.86509
Item Value Threshold Converged?
Maximum Force 0.043847 0.000450 NO
RMS Force 0.030954 0.000300 NO
Maximum Displacement 0.117771 0.001800 NO
RMS Displacement 0.077830 0.001200 NO
Predicted change in Energy=-7.816877D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.277755 1.377710 0.000000
2 9 0 0.870983 2.003504 1.083919
3 9 0 0.870961 0.126101 0.000000
4 9 0 0.870983 2.003504 -1.083919
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 F 1.385070 0.000000
3 F 1.385070 2.167838 0.000000
4 F 1.385070 2.167838 2.167838 0.000000
Stoichiometry F3N
Framework group C3V[C3(N),3SGV(F)]
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 0.471087
2 9 0 0.000000 1.251602 -0.122134
3 9 0 1.083919 -0.625801 -0.122134
4 9 0 -1.083919 -0.625801 -0.122134
---------------------------------------------------------------------
Rotational constants (GHZ): 10.3992511 10.3992511 5.6603890
Standard basis: 6-31G(d,p) (6D, 7F)
There are 37 symmetry adapted cartesian basis functions of A' symmetry.
There are 23 symmetry adapted cartesian basis functions of A" symmetry.
There are 37 symmetry adapted basis functions of A' symmetry.
There are 23 symmetry adapted basis functions of A" symmetry.
60 basis functions, 112 primitive gaussians, 60 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 131.5261601708 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= 60 RedAO= T EigKep= 2.19D-03 NBF= 37 23
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23
Initial guess from the checkpoint file: "H:\1styearlab\01503585NF3_OPT.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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A2) (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) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A)
ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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=2593745.
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) = -354.070951688 A.U. after 11 cycles
NFock= 11 Conv=0.35D-08 -V/T= 2.0068
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 -0.011343502 0.000000138 0.000000000
2 9 0.003781140 -0.002260823 -0.003915779
3 9 0.003781222 0.004521507 0.000000000
4 9 0.003781140 -0.002260822 0.003915780
-------------------------------------------------------------------
Cartesian Forces: Max 0.011343502 RMS 0.004405489
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.009114316 RMS 0.006137222
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 1 2 3
DE= -5.75D-03 DEPred=-7.82D-03 R= 7.36D-01
TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4691D-01
Trust test= 7.36D-01 RLast= 1.82D-01 DXMaxT set to 5.47D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.63893
R2 -0.09175 0.63893
R3 -0.09175 -0.09175 0.63893
A1 0.00364 0.00364 0.00364 0.19837
A2 0.03554 0.03554 0.03554 -0.02348 0.29417
A3 0.03554 0.03554 0.03554 -0.02348 0.04417
D1 0.03042 0.03042 0.03042 0.03095 0.09074
A3 D1
A3 0.29417
D1 0.09074 0.11665
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.16949 0.25000 0.32278 0.53134 0.73068
Eigenvalues --- 0.73068
RFO step: Lambda=-4.40483110D-04 EMin= 1.69485259D-01
Quartic linear search produced a step of -0.14426.
Iteration 1 RMS(Cart)= 0.01876420 RMS(Int)= 0.00029566
Iteration 2 RMS(Cart)= 0.00026204 RMS(Int)= 0.00012285
Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012285
ClnCor: largest displacement from symmetrization is 8.88D-04 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61740 -0.00247 -0.01316 0.01099 -0.00195 2.61545
R2 2.61740 -0.00247 -0.01316 0.01099 -0.00195 2.61545
R3 2.61740 -0.00247 -0.01316 0.01099 -0.00195 2.61545
A1 1.79758 -0.00264 -0.00554 -0.01385 -0.02031 1.77727
A2 1.79758 -0.00911 -0.00554 -0.01518 -0.02031 1.77727
A3 1.79758 -0.00911 -0.00554 -0.01518 -0.02031 1.77727
D1 1.86509 -0.00850 -0.00892 -0.02430 -0.03346 1.83162
Item Value Threshold Converged?
Maximum Force 0.009114 0.000450 NO
RMS Force 0.006137 0.000300 NO
Maximum Displacement 0.029180 0.001800 NO
RMS Displacement 0.018709 0.001200 NO
Predicted change in Energy=-3.345948D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.262313 1.377710 0.000000
2 9 0 0.876089 1.997955 1.074308
3 9 0 0.876067 0.137199 0.000000
4 9 0 0.876089 1.997955 -1.074308
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 F 1.384038 0.000000
3 F 1.384038 2.148616 0.000000
4 F 1.384038 2.148616 2.148616 0.000000
Stoichiometry F3N
Framework group C3V[C3(N),3SGV(F)]
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 0.487404
2 9 0 0.000000 1.240504 -0.126364
3 9 0 1.074308 -0.620252 -0.126364
4 9 0 -1.074308 -0.620252 -0.126364
---------------------------------------------------------------------
Rotational constants (GHZ): 10.5094071 10.5094071 5.7621225
Standard basis: 6-31G(d,p) (6D, 7F)
There are 37 symmetry adapted cartesian basis functions of A' symmetry.
There are 23 symmetry adapted cartesian basis functions of A" symmetry.
There are 37 symmetry adapted basis functions of A' symmetry.
There are 23 symmetry adapted basis functions of A" symmetry.
60 basis functions, 112 primitive gaussians, 60 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 132.1106623927 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= 60 RedAO= T EigKep= 2.10D-03 NBF= 37 23
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23
Initial guess from the checkpoint file: "H:\1styearlab\01503585NF3_OPT.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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A2) (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) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
(?A) (?A) (?A)
ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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=2593745.
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) = -354.071310579 A.U. after 10 cycles
NFock= 10 Conv=0.38D-08 -V/T= 2.0067
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 0.000307542 -0.000000004 0.000000000
2 9 -0.000102514 0.000003145 0.000005446
3 9 -0.000102514 -0.000006287 0.000000000
4 9 -0.000102514 0.000003145 -0.000005446
-------------------------------------------------------------------
Cartesian Forces: Max 0.000307542 RMS 0.000102562
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000164054 RMS 0.000108144
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 -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3 4
DE= -3.59D-04 DEPred=-3.35D-04 R= 1.07D+00
TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 9.1979D-01 1.4599D-01
Trust test= 1.07D+00 RLast= 4.87D-02 DXMaxT set to 5.47D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.63500
R2 -0.09568 0.63500
R3 -0.09568 -0.09568 0.63500
A1 0.00905 0.00905 0.00905 0.18502
A2 0.02483 0.02483 0.02483 -0.04136 0.29156
A3 0.02483 0.02483 0.02483 -0.04136 0.04156
D1 0.01104 0.01104 0.01104 0.01680 0.09588
A3 D1
A3 0.29156
D1 0.09588 0.12989
ITU= 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.16151 0.25000 0.35423 0.48837 0.73068
Eigenvalues --- 0.73068
RFO step: Lambda=-4.55569796D-08 EMin= 1.61510741D-01
Quartic linear search produced a step of -0.01623.
Iteration 1 RMS(Cart)= 0.00029357 RMS(Int)= 0.00000365
Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000365
ClnCor: largest displacement from symmetrization is 3.03D-05 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61545 -0.00004 0.00003 -0.00019 -0.00016 2.61529
R2 2.61545 -0.00004 0.00003 -0.00019 -0.00016 2.61529
R3 2.61545 -0.00004 0.00003 -0.00019 -0.00016 2.61529
A1 1.77727 0.00005 0.00033 0.00001 0.00037 1.77764
A2 1.77727 0.00016 0.00033 0.00005 0.00037 1.77764
A3 1.77727 0.00016 0.00033 0.00005 0.00037 1.77764
D1 1.83162 0.00014 0.00054 0.00004 0.00059 1.83222
Item Value Threshold Converged?
Maximum Force 0.000164 0.000450 YES
RMS Force 0.000108 0.000300 YES
Maximum Displacement 0.000588 0.001800 YES
RMS Displacement 0.000289 0.001200 YES
Predicted change in Energy=-1.256424D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.384 -DE/DX = 0.0 !
! R2 R(1,3) 1.384 -DE/DX = 0.0 !
! R3 R(1,4) 1.384 -DE/DX = 0.0 !
! A1 A(2,1,3) 101.8302 -DE/DX = 0.0001 !
! A2 A(2,1,4) 101.8302 -DE/DX = 0.0002 !
! A3 A(3,1,4) 101.8302 -DE/DX = 0.0002 !
! D1 D(2,1,4,3) 104.9443 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.262313 1.377710 0.000000
2 9 0 0.876089 1.997955 1.074308
3 9 0 0.876067 0.137199 0.000000
4 9 0 0.876089 1.997955 -1.074308
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 F 1.384038 0.000000
3 F 1.384038 2.148616 0.000000
4 F 1.384038 2.148616 2.148616 0.000000
Stoichiometry F3N
Framework group C3V[C3(N),3SGV(F)]
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 0.487404
2 9 0 0.000000 1.240504 -0.126364
3 9 0 1.074308 -0.620252 -0.126364
4 9 0 -1.074308 -0.620252 -0.126364
---------------------------------------------------------------------
Rotational constants (GHZ): 10.5094071 10.5094071 5.7621225
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A2) (A1)
Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E)
(A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -24.76570 -24.76570 -24.76570 -14.62712 -1.35870
Alpha occ. eigenvalues -- -1.23341 -1.23341 -0.81874 -0.61981 -0.61981
Alpha occ. eigenvalues -- -0.57102 -0.47939 -0.47939 -0.43590 -0.43590
Alpha occ. eigenvalues -- -0.42224 -0.35162
Alpha virt. eigenvalues -- 0.01947 0.01947 0.02263 0.58304 0.58304
Alpha virt. eigenvalues -- 0.61677 0.66985 1.01703 1.01703 1.04369
Alpha virt. eigenvalues -- 1.04369 1.05568 1.22726 1.30397 1.31077
Alpha virt. eigenvalues -- 1.31077 1.35993 1.35993 1.41545 1.53141
Alpha virt. eigenvalues -- 1.53141 1.75688 1.81602 1.82057 1.82057
Alpha virt. eigenvalues -- 1.84352 1.84352 2.07303 2.07303 2.08603
Alpha virt. eigenvalues -- 2.10618 2.10618 2.12815 2.57290 2.57290
Alpha virt. eigenvalues -- 2.61044 2.94707 2.94707 2.99518 3.54759
Alpha virt. eigenvalues -- 3.96271 3.96271 5.04382
Molecular Orbital Coefficients:
1 2 3 4 5
(E)--O (E)--O (A1)--O (A1)--O (A1)--O
Eigenvalues -- -24.76570 -24.76570 -24.76570 -14.62712 -1.35870
1 1 N 1S 0.00000 0.00000 -0.00009 0.99312 -0.10494
2 2S 0.00000 0.00000 -0.00034 0.03360 0.24422
3 2PX 0.00000 0.00051 0.00000 0.00000 0.00000
4 2PY 0.00051 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.00043 -0.00243 -0.09738
6 3S 0.00000 0.00000 0.00194 0.00190 0.06202
7 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000
8 3PY -0.00003 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -0.00139 0.00124 0.01089
10 4XX -0.00024 0.00000 0.00040 -0.00738 0.00266
11 4YY 0.00024 0.00000 0.00040 -0.00738 0.00266
12 4ZZ 0.00000 0.00000 0.00017 -0.00747 0.00092
13 4XY 0.00000 -0.00028 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.00035 0.00000 0.00000 0.00000
15 4YZ -0.00035 0.00000 0.00000 0.00000 0.00000
16 2 F 1S 0.81082 0.00000 0.57344 -0.00002 -0.11105
17 2S 0.01613 0.00000 0.01210 0.00017 0.24487
18 2PX 0.00000 0.00002 0.00000 0.00000 0.00000
19 2PY -0.00051 0.00000 -0.00043 -0.00018 -0.06842
20 2PZ 0.00025 0.00000 0.00017 0.00012 0.02532
21 3S 0.01180 0.00000 0.00599 0.00006 0.23333
22 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000
23 3PY 0.00020 0.00000 0.00100 -0.00005 -0.04893
24 3PZ -0.00019 0.00000 -0.00018 -0.00016 0.01585
25 4XX -0.00639 0.00000 -0.00412 0.00011 0.00058
26 4YY -0.00661 0.00000 -0.00453 -0.00015 0.02187
27 4ZZ -0.00650 0.00000 -0.00412 0.00006 0.00320
28 4XY 0.00000 0.00011 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000
30 4YZ 0.00015 0.00000 0.00012 0.00014 -0.00942
31 3 F 1S -0.40541 0.70219 0.57344 -0.00002 -0.11105
32 2S -0.00807 0.01397 0.01210 0.00017 0.24487
33 2PX 0.00023 -0.00038 -0.00038 -0.00015 -0.05925
34 2PY -0.00012 0.00023 0.00022 0.00009 0.03421
35 2PZ -0.00013 0.00022 0.00017 0.00012 0.02532
36 3S -0.00590 0.01022 0.00599 0.00006 0.23333
37 3PX -0.00015 0.00011 0.00086 -0.00004 -0.04237
38 3PY -0.00007 -0.00015 -0.00050 0.00003 0.02446
39 3PZ 0.00010 -0.00017 -0.00018 -0.00016 0.01585
40 4XX 0.00335 -0.00564 -0.00443 -0.00008 0.01655
41 4YY 0.00315 -0.00562 -0.00422 0.00005 0.00590
42 4ZZ 0.00325 -0.00562 -0.00412 0.00006 0.00320
43 4XY -0.00001 0.00012 0.00021 0.00013 -0.01065
44 4XZ -0.00006 0.00012 0.00011 0.00012 -0.00816
45 4YZ 0.00005 -0.00006 -0.00006 -0.00007 0.00471
46 4 F 1S -0.40541 -0.70219 0.57344 -0.00002 -0.11105
47 2S -0.00807 -0.01397 0.01210 0.00017 0.24487
48 2PX -0.00023 -0.00038 0.00038 0.00015 0.05925
49 2PY -0.00012 -0.00023 0.00022 0.00009 0.03421
50 2PZ -0.00013 -0.00022 0.00017 0.00012 0.02532
51 3S -0.00590 -0.01022 0.00599 0.00006 0.23333
52 3PX 0.00015 0.00011 -0.00086 0.00004 0.04237
53 3PY -0.00007 0.00015 -0.00050 0.00003 0.02446
54 3PZ 0.00010 0.00017 -0.00018 -0.00016 0.01585
55 4XX 0.00335 0.00564 -0.00443 -0.00008 0.01655
56 4YY 0.00315 0.00562 -0.00422 0.00005 0.00590
57 4ZZ 0.00325 0.00562 -0.00412 0.00006 0.00320
58 4XY 0.00001 0.00012 -0.00021 -0.00013 0.01065
59 4XZ 0.00006 0.00012 -0.00011 -0.00012 0.00816
60 4YZ 0.00005 0.00006 -0.00006 -0.00007 0.00471
6 7 8 9 10
(E)--O (E)--O (A1)--O (E)--O (E)--O
Eigenvalues -- -1.23341 -1.23341 -0.81874 -0.61981 -0.61981
1 1 N 1S 0.00000 0.00000 -0.16417 0.00000 0.00000
2 2S 0.00000 0.00000 0.41016 0.00000 0.00000
3 2PX 0.13856 0.00000 0.00000 0.00000 0.38356
4 2PY 0.00000 0.13856 0.00000 0.38356 0.00000
5 2PZ 0.00000 0.00000 -0.06350 0.00000 0.00000
6 3S 0.00000 0.00000 0.33795 0.00000 0.00000
7 3PX 0.02020 0.00000 0.00000 0.00000 0.13818
8 3PY 0.00000 0.02020 0.00000 0.13818 0.00000
9 3PZ 0.00000 0.00000 -0.01751 0.00000 0.00000
10 4XX 0.00000 -0.01349 -0.00263 -0.00649 0.00000
11 4YY 0.00000 0.01349 -0.00263 0.00649 0.00000
12 4ZZ 0.00000 0.00000 -0.00323 0.00000 0.00000
13 4XY -0.01557 0.00000 0.00000 0.00000 -0.00750
14 4XZ -0.02124 0.00000 0.00000 0.00000 -0.03115
15 4YZ 0.00000 -0.02124 0.00000 -0.03115 0.00000
16 2 F 1S 0.00000 -0.18774 0.08343 0.05560 0.00000
17 2S 0.00000 0.42652 -0.17005 -0.10647 0.00000
18 2PX 0.01401 0.00000 0.00000 0.00000 0.18236
19 2PY 0.00000 -0.05703 -0.16939 -0.32366 0.00000
20 2PZ 0.00000 0.03196 0.07999 0.21109 0.00000
21 3S 0.00000 0.39360 -0.28485 -0.22321 0.00000
22 3PX 0.00793 0.00000 0.00000 0.00000 0.11345
23 3PY 0.00000 -0.03362 -0.08611 -0.19126 0.00000
24 3PZ 0.00000 0.01764 0.04482 0.12152 0.00000
25 4XX 0.00000 0.00659 0.00214 0.00329 0.00000
26 4YY 0.00000 0.02031 0.02201 0.01865 0.00000
27 4ZZ 0.00000 0.00950 0.00735 0.00855 0.00000
28 4XY -0.00236 0.00000 0.00000 0.00000 -0.01240
29 4XZ 0.00094 0.00000 0.00000 0.00000 0.00644
30 4YZ 0.00000 -0.00823 -0.01091 -0.01339 0.00000
31 3 F 1S -0.16259 0.09387 0.08343 -0.02780 0.04815
32 2S 0.36938 -0.21326 -0.17005 0.05324 -0.09221
33 2PX -0.03927 0.03076 -0.14669 0.21911 -0.19715
34 2PY 0.03076 -0.00375 0.08469 0.05586 0.21911
35 2PZ 0.02768 -0.01598 0.07999 -0.10555 0.18281
36 3S 0.34087 -0.19680 -0.28485 0.11160 -0.19330
37 3PX -0.02323 0.01799 -0.07457 0.13195 -0.11508
38 3PY 0.01799 -0.00246 0.04306 0.03728 0.13195
39 3PZ 0.01528 -0.00882 0.04482 -0.06076 0.10524
40 4XX 0.01374 -0.00997 0.01704 -0.01546 0.00817
41 4YY 0.00956 -0.00348 0.00711 0.00449 0.01082
42 4ZZ 0.00823 -0.00475 0.00735 -0.00427 0.00740
43 4XY -0.00653 0.00241 -0.00993 -0.00153 -0.00975
44 4XZ -0.00594 0.00397 -0.00945 0.00859 -0.00843
45 4YZ 0.00397 -0.00135 0.00546 0.00148 0.00859
46 4 F 1S 0.16259 0.09387 0.08343 -0.02780 -0.04815
47 2S -0.36938 -0.21326 -0.17005 0.05324 0.09221
48 2PX -0.03927 -0.03076 0.14669 -0.21911 -0.19715
49 2PY -0.03076 -0.00375 0.08469 0.05586 -0.21911
50 2PZ -0.02768 -0.01598 0.07999 -0.10555 -0.18281
51 3S -0.34087 -0.19680 -0.28485 0.11160 0.19330
52 3PX -0.02323 -0.01799 0.07457 -0.13195 -0.11508
53 3PY -0.01799 -0.00246 0.04306 0.03728 -0.13195
54 3PZ -0.01528 -0.00882 0.04482 -0.06076 -0.10524
55 4XX -0.01374 -0.00997 0.01704 -0.01546 -0.00817
56 4YY -0.00956 -0.00348 0.00711 0.00449 -0.01082
57 4ZZ -0.00823 -0.00475 0.00735 -0.00427 -0.00740
58 4XY -0.00653 -0.00241 0.00993 0.00153 -0.00975
59 4XZ -0.00594 -0.00397 0.00945 -0.00859 -0.00843
60 4YZ -0.00397 -0.00135 0.00546 0.00148 -0.00859
11 12 13 14 15
(A1)--O (E)--O (E)--O (E)--O (E)--O
Eigenvalues -- -0.57102 -0.47939 -0.47939 -0.43590 -0.43590
1 1 N 1S -0.05331 0.00000 0.00000 0.00000 0.00000
2 2S 0.12186 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 -0.06779 -0.03679 0.00000
4 2PY 0.00000 0.06779 0.00000 0.00000 -0.03679
5 2PZ 0.35111 0.00000 0.00000 0.00000 0.00000
6 3S 0.18112 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00239 0.06368 0.00000
8 3PY 0.00000 -0.00239 0.00000 0.00000 0.06368
9 3PZ 0.17796 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00962 -0.02893 0.00000 0.00000 0.00891
11 4YY 0.00962 0.02893 0.00000 0.00000 -0.00891
12 4ZZ -0.04055 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.03340 0.01029 0.00000
14 4XZ 0.00000 0.00000 -0.00826 0.01752 0.00000
15 4YZ 0.00000 0.00826 0.00000 0.00000 0.01752
16 2 F 1S -0.00824 0.00350 0.00000 0.00000 0.00175
17 2S 0.01540 0.00791 0.00000 0.00000 -0.01315
18 2PX 0.00000 0.00000 0.42945 0.24877 0.00000
19 2PY 0.18528 -0.02053 0.00000 0.00000 0.37863
20 2PZ 0.22183 0.33014 0.00000 0.00000 0.34627
21 3S 0.03231 -0.03405 0.00000 0.00000 -0.01224
22 3PX 0.00000 0.00000 0.30132 0.16096 0.00000
23 3PY 0.11838 -0.00875 0.00000 0.00000 0.26704
24 3PZ 0.14718 0.22548 0.00000 0.00000 0.22341
25 4XX 0.00055 0.00123 0.00000 0.00000 0.00061
26 4YY -0.01402 0.00590 0.00000 0.00000 -0.02196
27 4ZZ 0.00907 0.01482 0.00000 0.00000 0.00459
28 4XY 0.00000 0.00000 -0.01532 -0.00316 0.00000
29 4XZ 0.00000 0.00000 0.00360 0.00430 0.00000
30 4YZ -0.01114 -0.01065 0.00000 0.00000 -0.00125
31 3 F 1S -0.00824 -0.00175 -0.00303 0.00152 -0.00087
32 2S 0.01540 -0.00396 -0.00685 -0.01138 0.00657
33 2PX 0.16046 -0.17707 0.12276 0.34616 -0.05623
34 2PY -0.09264 -0.32722 0.17707 -0.05623 0.28123
35 2PZ 0.22183 -0.16507 -0.28591 0.29988 -0.17314
36 3S 0.03231 0.01703 0.02949 -0.01060 0.00612
37 3PX 0.10252 -0.12669 0.08189 0.24052 -0.04593
38 3PY -0.05919 -0.22818 0.12669 -0.04593 0.18748
39 3PZ 0.14718 -0.11274 -0.19527 0.19348 -0.11171
40 4XX -0.01038 0.00758 -0.00984 -0.01532 0.00610
41 4YY -0.00310 -0.01115 0.00367 -0.00317 0.00457
42 4ZZ 0.00907 -0.00741 -0.01283 0.00397 -0.00229
43 4XY 0.00728 0.00780 -0.00180 0.00899 -0.00701
44 4XZ -0.00964 0.00305 0.00889 0.00014 0.00240
45 4YZ 0.00557 -0.00536 -0.00305 0.00240 0.00291
46 4 F 1S -0.00824 -0.00175 0.00303 -0.00152 -0.00087
47 2S 0.01540 -0.00396 0.00685 0.01138 0.00657
48 2PX -0.16046 0.17707 0.12276 0.34616 0.05623
49 2PY -0.09264 -0.32722 -0.17707 0.05623 0.28123
50 2PZ 0.22183 -0.16507 0.28591 -0.29988 -0.17314
51 3S 0.03231 0.01703 -0.02949 0.01060 0.00612
52 3PX -0.10252 0.12669 0.08189 0.24052 0.04593
53 3PY -0.05919 -0.22818 -0.12669 0.04593 0.18748
54 3PZ 0.14718 -0.11274 0.19527 -0.19348 -0.11171
55 4XX -0.01038 0.00758 0.00984 0.01532 0.00610
56 4YY -0.00310 -0.01115 -0.00367 0.00317 0.00457
57 4ZZ 0.00907 -0.00741 0.01283 -0.00397 -0.00229
58 4XY -0.00728 -0.00780 -0.00180 0.00899 0.00701
59 4XZ 0.00964 -0.00305 0.00889 0.00014 -0.00240
60 4YZ 0.00557 -0.00536 0.00305 -0.00240 0.00291
16 17 18 19 20
(A2)--O (A1)--O (E)--V (E)--V (A1)--V
Eigenvalues -- -0.42224 -0.35162 0.01947 0.01947 0.02263
1 1 N 1S 0.00000 -0.09828 0.00000 0.00000 -0.12530
2 2S 0.00000 0.20876 0.00000 0.00000 0.39889
3 2PX 0.00000 0.00000 0.00000 0.68820 0.00000
4 2PY 0.00000 0.00000 0.68820 0.00000 0.00000
5 2PZ 0.00000 0.42478 0.00000 0.00000 -0.54731
6 3S 0.00000 0.50981 0.00000 0.00000 0.70458
7 3PX 0.00000 0.00000 0.00000 0.63928 0.00000
8 3PY 0.00000 0.00000 0.63928 0.00000 0.00000
9 3PZ 0.00000 0.15981 0.00000 0.00000 -0.48802
10 4XX 0.00000 -0.01690 0.02696 0.00000 -0.01799
11 4YY 0.00000 -0.01690 -0.02696 0.00000 -0.01799
12 4ZZ 0.00000 -0.01083 0.00000 0.00000 0.02819
13 4XY 0.00000 0.00000 0.00000 0.03114 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.01266 0.00000
15 4YZ 0.00000 0.00000 0.01266 0.00000 0.00000
16 2 F 1S 0.00000 0.00889 0.05119 0.00000 0.04371
17 2S 0.00000 -0.02606 -0.11460 0.00000 -0.07838
18 2PX 0.41023 0.00000 0.00000 -0.15345 0.00000
19 2PY 0.00000 0.05471 0.27889 0.00000 0.32368
20 2PZ 0.00000 -0.30767 -0.23419 0.00000 -0.05734
21 3S 0.00000 -0.05828 -0.36722 0.00000 -0.33837
22 3PX 0.27308 0.00000 0.00000 -0.15063 0.00000
23 3PY 0.00000 0.05775 0.29481 0.00000 0.33531
24 3PZ 0.00000 -0.23025 -0.22454 0.00000 -0.05636
25 4XX 0.00000 -0.00169 -0.00127 0.00000 0.00320
26 4YY 0.00000 -0.00943 0.00407 0.00000 0.03152
27 4ZZ 0.00000 0.00215 0.00926 0.00000 0.00353
28 4XY -0.00861 0.00000 0.00000 -0.01128 0.00000
29 4XZ 0.00633 0.00000 0.00000 0.01405 0.00000
30 4YZ 0.00000 0.00311 -0.01312 0.00000 -0.00481
31 3 F 1S 0.00000 0.00889 -0.02560 0.04433 0.04371
32 2S 0.00000 -0.02606 0.05730 -0.09924 -0.07838
33 2PX -0.20511 0.04738 -0.18721 0.17080 0.28032
34 2PY -0.35527 -0.02735 -0.04537 -0.18721 -0.16184
35 2PZ 0.00000 -0.30767 0.11710 -0.20282 -0.05734
36 3S 0.00000 -0.05828 0.18361 -0.31802 -0.33837
37 3PX -0.13654 0.05001 -0.19288 0.18345 0.29038
38 3PY -0.23649 -0.02887 -0.03927 -0.19288 -0.16765
39 3PZ 0.00000 -0.23025 0.11227 -0.19445 -0.05636
40 4XX 0.00646 -0.00750 -0.00870 -0.00186 0.02444
41 4YY -0.00646 -0.00363 0.00729 0.00429 0.01028
42 4ZZ 0.00000 0.00215 -0.00463 0.00802 0.00353
43 4XY 0.00430 0.00387 -0.00355 -0.00513 -0.01416
44 4XZ -0.00317 0.00270 0.01177 -0.00633 -0.00416
45 4YZ -0.00548 -0.00156 0.00726 0.01177 0.00240
46 4 F 1S 0.00000 0.00889 -0.02560 -0.04433 0.04371
47 2S 0.00000 -0.02606 0.05730 0.09924 -0.07838
48 2PX -0.20511 -0.04738 0.18721 0.17080 -0.28032
49 2PY 0.35527 -0.02735 -0.04537 0.18721 -0.16184
50 2PZ 0.00000 -0.30767 0.11710 0.20282 -0.05734
51 3S 0.00000 -0.05828 0.18361 0.31802 -0.33837
52 3PX -0.13654 -0.05001 0.19288 0.18345 -0.29038
53 3PY 0.23649 -0.02887 -0.03927 0.19288 -0.16765
54 3PZ 0.00000 -0.23025 0.11227 0.19445 -0.05636
55 4XX -0.00646 -0.00750 -0.00870 0.00186 0.02444
56 4YY 0.00646 -0.00363 0.00729 -0.00429 0.01028
57 4ZZ 0.00000 0.00215 -0.00463 -0.00802 0.00353
58 4XY 0.00430 -0.00387 0.00355 -0.00513 0.01416
59 4XZ -0.00317 -0.00270 -0.01177 -0.00633 0.00416
60 4YZ 0.00548 -0.00156 0.00726 -0.01177 0.00240
21 22 23 24 25
(E)--V (E)--V (A1)--V (A1)--V (E)--V
Eigenvalues -- 0.58304 0.58304 0.61677 0.66985 1.01703
1 1 N 1S 0.00000 0.00000 0.02589 -0.05517 0.00000
2 2S 0.00000 0.00000 -0.50566 -0.86129 0.00000
3 2PX -0.72261 0.00000 0.00000 0.00000 0.02730
4 2PY 0.00000 -0.72261 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.75873 0.23891 0.00000
6 3S 0.00000 0.00000 0.17569 2.20586 0.00000
7 3PX 1.76432 0.00000 0.00000 0.00000 -0.50915
8 3PY 0.00000 1.76432 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 1.35314 -1.04119 0.00000
10 4XX 0.00000 -0.06381 -0.17080 -0.11343 0.00000
11 4YY 0.00000 0.06381 -0.17080 -0.11343 0.00000
12 4ZZ 0.00000 0.00000 -0.06485 -0.13589 0.00000
13 4XY -0.07368 0.00000 0.00000 0.00000 0.11048
14 4XZ -0.03150 0.00000 0.00000 0.00000 -0.16555
15 4YZ 0.00000 -0.03150 0.00000 0.00000 0.00000
16 2 F 1S 0.00000 0.02147 -0.01877 0.00938 0.00000
17 2S 0.00000 -0.06959 -0.18307 -0.49599 0.00000
18 2PX -0.13191 0.00000 0.00000 0.00000 -0.55391
19 2PY 0.00000 -0.19958 0.00543 -0.02905 0.00000
20 2PZ 0.00000 -0.02420 -0.08022 0.15923 0.00000
21 3S 0.00000 -0.60916 0.61284 0.25282 0.00000
22 3PX -0.18257 0.00000 0.00000 0.00000 0.60699
23 3PY 0.00000 0.38132 -0.23587 0.42131 0.00000
24 3PZ 0.00000 -0.25347 -0.02880 -0.14710 0.00000
25 4XX 0.00000 0.02506 -0.09317 -0.16364 0.00000
26 4YY 0.00000 -0.14030 -0.03736 -0.30349 0.00000
27 4ZZ 0.00000 -0.01452 -0.11391 -0.18997 0.00000
28 4XY 0.05419 0.00000 0.00000 0.00000 -0.15004
29 4XZ 0.00290 0.00000 0.00000 0.00000 -0.04093
30 4YZ 0.00000 0.10245 0.01425 0.08344 0.00000
31 3 F 1S 0.01860 -0.01074 -0.01877 0.00938 -0.02558
32 2S -0.06027 0.03480 -0.18307 -0.49599 -0.42536
33 2PX -0.18266 0.02930 0.00470 -0.02516 -0.07447
34 2PY 0.02930 -0.14883 -0.00271 0.01452 -0.27680
35 2PZ -0.02096 0.01210 -0.08022 0.15923 0.32218
36 3S -0.52755 0.30458 0.61284 0.25282 0.98764
37 3PX 0.24035 -0.24417 -0.20427 0.36486 0.03654
38 3PY -0.24417 -0.04160 0.11793 -0.21065 0.32935
39 3PZ -0.21951 0.12674 -0.02880 -0.14710 -0.24466
40 4XX -0.06538 0.08468 -0.05131 -0.26853 -0.20381
41 4YY -0.03442 -0.02705 -0.07922 -0.19860 -0.08675
42 4ZZ -0.01257 0.00726 -0.11391 -0.18997 -0.27106
43 4XY 0.08515 -0.01788 -0.02791 0.06993 -0.03298
44 4XZ 0.07756 -0.04310 0.01234 0.07226 0.00871
45 4YZ -0.04310 0.02779 -0.00712 -0.04172 -0.02866
46 4 F 1S -0.01860 -0.01074 -0.01877 0.00938 0.02558
47 2S 0.06027 0.03480 -0.18307 -0.49599 0.42536
48 2PX -0.18266 -0.02930 -0.00470 0.02516 -0.07447
49 2PY -0.02930 -0.14883 -0.00271 0.01452 0.27680
50 2PZ 0.02096 0.01210 -0.08022 0.15923 -0.32218
51 3S 0.52755 0.30458 0.61284 0.25282 -0.98764
52 3PX 0.24035 0.24417 0.20427 -0.36486 0.03654
53 3PY 0.24417 -0.04160 0.11793 -0.21065 -0.32935
54 3PZ 0.21951 0.12674 -0.02880 -0.14710 0.24466
55 4XX 0.06538 0.08468 -0.05131 -0.26853 0.20381
56 4YY 0.03442 -0.02705 -0.07922 -0.19860 0.08675
57 4ZZ 0.01257 0.00726 -0.11391 -0.18997 0.27106
58 4XY 0.08515 0.01788 0.02791 -0.06993 -0.03298
59 4XZ 0.07756 0.04310 -0.01234 -0.07226 0.00871
60 4YZ 0.04310 0.02779 -0.00712 -0.04172 0.02866
26 27 28 29 30
(E)--V (E)--V (E)--V (A1)--V (A1)--V
Eigenvalues -- 1.01703 1.04369 1.04369 1.05568 1.22726
1 1 N 1S 0.00000 0.00000 0.00000 0.00399 0.04159
2 2S 0.00000 0.00000 0.00000 0.15390 0.35712
3 2PX 0.00000 0.23515 0.00000 0.00000 0.00000
4 2PY 0.02730 0.00000 0.23515 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 -0.12147 -0.23974
6 3S 0.00000 0.00000 0.00000 0.08993 -0.48702
7 3PX 0.00000 -0.29373 0.00000 0.00000 0.00000
8 3PY -0.50915 0.00000 -0.29373 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 -0.37407 0.63891
10 4XX 0.09568 0.00000 -0.15600 0.17770 0.10381
11 4YY -0.09568 0.00000 0.15600 0.17770 0.10381
12 4ZZ 0.00000 0.00000 0.00000 -0.14280 0.13964
13 4XY 0.00000 -0.18013 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.10176 0.00000 0.00000 0.00000
15 4YZ -0.16555 0.00000 -0.10176 0.00000 0.00000
16 2 F 1S -0.02954 0.00000 -0.04904 -0.01053 -0.01146
17 2S -0.49116 0.00000 -1.03537 -0.28757 -0.03538
18 2PX 0.00000 0.22163 0.00000 0.00000 0.00000
19 2PY 0.08534 0.00000 -0.44168 -0.40978 -0.20943
20 2PZ 0.37202 0.00000 0.14322 -0.24534 0.43784
21 3S 1.14043 0.00000 2.04934 0.45061 0.30307
22 3PX 0.00000 -0.16791 0.00000 0.00000 0.00000
23 3PY -0.15361 0.00000 0.53661 0.56183 0.15857
24 3PZ -0.28250 0.00000 -0.17009 0.22384 -0.58463
25 4XX -0.16252 0.00000 -0.50858 -0.11628 -0.13229
26 4YY -0.17299 0.00000 -0.45716 -0.18545 0.01782
27 4ZZ -0.31300 0.00000 -0.45149 -0.12801 -0.00117
28 4XY 0.00000 0.03624 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.04804 0.00000 0.00000 0.00000
30 4YZ 0.02525 0.00000 -0.01469 -0.08019 -0.09068
31 3 F 1S 0.01477 -0.04247 0.02452 -0.01053 -0.01146
32 2S 0.24558 -0.89666 0.51768 -0.28757 -0.03538
33 2PX -0.27680 -0.27585 0.28722 -0.35488 -0.18137
34 2PY -0.39410 0.28722 0.05580 0.20489 0.10471
35 2PZ -0.18601 0.12403 -0.07161 -0.24534 0.43784
36 3S -0.57022 1.77478 -1.02467 0.45061 0.30307
37 3PX 0.32935 0.36048 -0.30507 0.48656 0.13733
38 3PY 0.41684 -0.30507 0.00822 -0.28091 -0.07929
39 3PZ 0.14125 -0.14730 0.08504 0.22384 -0.58463
40 4XX -0.01227 -0.39345 0.25854 -0.16816 -0.01971
41 4YY 0.18002 -0.44290 0.22433 -0.13357 -0.09476
42 4ZZ 0.15650 -0.39100 0.22574 -0.12801 -0.00117
43 4XY -0.06759 -0.01321 0.02855 0.03459 -0.07505
44 4XZ -0.02866 -0.02303 -0.01444 -0.06944 -0.07854
45 4YZ -0.02438 -0.01444 -0.03971 0.04009 0.04534
46 4 F 1S 0.01477 0.04247 0.02452 -0.01053 -0.01146
47 2S 0.24558 0.89666 0.51768 -0.28757 -0.03538
48 2PX 0.27680 -0.27585 -0.28722 0.35488 0.18137
49 2PY -0.39410 -0.28722 0.05580 0.20489 0.10471
50 2PZ -0.18601 -0.12403 -0.07161 -0.24534 0.43784
51 3S -0.57022 -1.77478 -1.02467 0.45061 0.30307
52 3PX -0.32935 0.36048 0.30507 -0.48656 -0.13733
53 3PY 0.41684 0.30507 0.00822 -0.28091 -0.07929
54 3PZ 0.14125 0.14730 0.08504 0.22384 -0.58463
55 4XX -0.01227 0.39345 0.25854 -0.16816 -0.01971
56 4YY 0.18002 0.44290 0.22433 -0.13357 -0.09476
57 4ZZ 0.15650 0.39100 0.22574 -0.12801 -0.00117
58 4XY 0.06759 -0.01321 -0.02855 -0.03459 0.07505
59 4XZ 0.02866 -0.02303 0.01444 0.06944 0.07854
60 4YZ -0.02438 0.01444 -0.03971 0.04009 0.04534
31 32 33 34 35
(A2)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 1.30397 1.31077 1.31077 1.35993 1.35993
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 -0.10358 0.00000 0.00000 0.10507
4 2PY 0.00000 0.00000 0.10358 -0.10507 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.73759 0.00000 0.00000 -0.07586
8 3PY 0.00000 0.00000 -0.73759 0.07586 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00000 0.00000 -0.00077 0.36489 0.00000
11 4YY 0.00000 0.00000 0.00077 -0.36489 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00088 0.00000 0.00000 -0.42134
14 4XZ 0.00000 0.07471 0.00000 0.00000 0.32623
15 4YZ 0.00000 0.00000 -0.07471 -0.32623 0.00000
16 2 F 1S 0.00000 0.00000 -0.01372 -0.01050 0.00000
17 2S 0.00000 0.00000 -0.16460 -0.11950 0.00000
18 2PX -0.51574 0.34043 0.00000 0.00000 -0.26766
19 2PY 0.00000 0.00000 -0.22738 -0.03736 0.00000
20 2PZ 0.00000 0.00000 -0.57786 -0.09434 0.00000
21 3S 0.00000 0.00000 0.58517 0.24504 0.00000
22 3PX 0.66954 -0.53982 0.00000 0.00000 0.44449
23 3PY 0.00000 0.00000 0.21716 0.01635 0.00000
24 3PZ 0.00000 0.00000 0.84526 0.19899 0.00000
25 4XX 0.00000 0.00000 -0.05237 0.01639 0.00000
26 4YY 0.00000 0.00000 0.06346 0.08519 0.00000
27 4ZZ 0.00000 0.00000 -0.21077 -0.25489 0.00000
28 4XY 0.14313 -0.06669 0.00000 0.00000 0.37811
29 4XZ 0.00718 0.04073 0.00000 0.00000 -0.13574
30 4YZ 0.00000 0.00000 0.09071 0.14818 0.00000
31 3 F 1S 0.00000 0.01189 0.00686 0.00525 0.00909
32 2S 0.00000 0.14255 0.08230 0.05975 0.10349
33 2PX 0.25787 0.25565 -0.04895 0.13208 -0.03889
34 2PY 0.44665 0.04895 -0.31217 0.19141 -0.13208
35 2PZ 0.00000 0.50044 0.28893 0.04717 0.08170
36 3S 0.00000 -0.50678 -0.29259 -0.12252 -0.21221
37 3PX -0.33477 -0.29782 0.13972 -0.19955 0.09886
38 3PY -0.57984 -0.13972 0.45916 -0.32928 0.19955
39 3PZ 0.00000 -0.73202 -0.42263 -0.09950 -0.17233
40 4XX -0.10735 -0.05489 0.02606 -0.27958 0.08291
41 4YY 0.10735 0.04528 -0.03161 0.22879 -0.17088
42 4ZZ 0.00000 0.18254 0.10539 0.12744 0.22074
43 4XY -0.07157 0.03348 0.05783 -0.14652 0.12432
44 4XZ -0.00359 -0.05785 -0.05692 -0.00538 -0.14507
45 4YZ -0.00622 0.05692 -0.00787 0.13885 0.00538
46 4 F 1S 0.00000 -0.01189 0.00686 0.00525 -0.00909
47 2S 0.00000 -0.14255 0.08230 0.05975 -0.10349
48 2PX 0.25787 0.25565 0.04895 -0.13208 -0.03889
49 2PY -0.44665 -0.04895 -0.31217 0.19141 0.13208
50 2PZ 0.00000 -0.50044 0.28893 0.04717 -0.08170
51 3S 0.00000 0.50678 -0.29259 -0.12252 0.21221
52 3PX -0.33477 -0.29782 -0.13972 0.19955 0.09886
53 3PY 0.57984 0.13972 0.45916 -0.32928 -0.19955
54 3PZ 0.00000 0.73202 -0.42263 -0.09950 0.17233
55 4XX 0.10735 0.05489 0.02606 -0.27958 -0.08291
56 4YY -0.10735 -0.04528 -0.03161 0.22879 0.17088
57 4ZZ 0.00000 -0.18254 0.10539 0.12744 -0.22074
58 4XY -0.07157 0.03348 -0.05783 0.14652 0.12432
59 4XZ -0.00359 -0.05785 0.05692 0.00538 -0.14507
60 4YZ 0.00622 -0.05692 -0.00787 0.13885 -0.00538
36 37 38 39 40
(A1)--V (E)--V (E)--V (A1)--V (A2)--V
Eigenvalues -- 1.41545 1.53141 1.53141 1.75688 1.81602
1 1 N 1S 0.00043 0.00000 0.00000 -0.01953 0.00000
2 2S -0.05741 0.00000 0.00000 -0.14573 0.00000
3 2PX 0.00000 -0.04903 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 -0.04903 0.00000 0.00000
5 2PZ 0.12701 0.00000 0.00000 -0.03456 0.00000
6 3S 0.46957 0.00000 0.00000 0.54955 0.00000
7 3PX 0.00000 -0.74087 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 -0.74087 0.00000 0.00000
9 3PZ -0.32088 0.00000 0.00000 -0.35215 0.00000
10 4XX -0.25454 0.00000 -0.08754 0.04601 0.00000
11 4YY -0.25454 0.00000 0.08754 0.04601 0.00000
12 4ZZ 0.60206 0.00000 0.00000 -0.14514 0.00000
13 4XY 0.00000 -0.10109 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.11047 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.11047 0.00000 0.00000
16 2 F 1S 0.00795 0.00000 -0.05840 0.01346 0.00000
17 2S 0.17864 0.00000 -0.96615 0.06428 0.00000
18 2PX 0.00000 0.08153 0.00000 0.00000 -0.02119
19 2PY -0.19305 0.00000 0.36286 0.01845 0.00000
20 2PZ -0.04929 0.00000 -0.20911 -0.05539 0.00000
21 3S -0.44085 0.00000 2.16504 -0.33059 0.00000
22 3PX 0.00000 -0.01733 0.00000 0.00000 0.02359
23 3PY 0.33035 0.00000 -0.74131 0.10300 0.00000
24 3PZ 0.13459 0.00000 0.41521 0.04520 0.00000
25 4XX -0.07931 0.00000 -0.31868 -0.41337 0.00000
26 4YY 0.31660 0.00000 -0.60486 -0.02087 0.00000
27 4ZZ -0.03955 0.00000 -0.19092 0.54079 0.00000
28 4XY 0.00000 -0.20169 0.00000 0.00000 -0.07562
29 4XZ 0.00000 -0.35221 0.00000 0.00000 0.57570
30 4YZ 0.21597 0.00000 0.17300 0.13257 0.00000
31 3 F 1S 0.00795 -0.05058 0.02920 0.01346 0.00000
32 2S 0.17864 -0.83671 0.48308 0.06428 0.00000
33 2PX -0.16719 0.29252 -0.12182 0.01598 0.01060
34 2PY 0.09653 -0.12182 0.15186 -0.00923 0.01835
35 2PZ -0.04929 -0.18109 0.10455 -0.05539 0.00000
36 3S -0.44085 1.87498 -1.08252 -0.33059 0.00000
37 3PX 0.28610 -0.56031 0.31349 0.08920 -0.01179
38 3PY -0.16518 0.31349 -0.19832 -0.05150 -0.02043
39 3PZ 0.13459 0.35958 -0.20760 0.04520 0.00000
40 4XX 0.21762 -0.53750 0.13566 -0.11899 0.05671
41 4YY 0.01967 -0.26231 0.32611 -0.31524 -0.05671
42 4ZZ -0.03955 -0.16534 0.09546 0.54079 0.00000
43 4XY -0.19795 0.07350 -0.15888 -0.19625 0.03781
44 4XZ 0.18703 0.04169 -0.22742 0.11481 -0.28785
45 4YZ -0.10798 -0.22742 -0.22091 -0.06628 -0.49857
46 4 F 1S 0.00795 0.05058 0.02920 0.01346 0.00000
47 2S 0.17864 0.83671 0.48308 0.06428 0.00000
48 2PX 0.16719 0.29252 0.12182 -0.01598 0.01060
49 2PY 0.09653 0.12182 0.15186 -0.00923 -0.01835
50 2PZ -0.04929 0.18109 0.10455 -0.05539 0.00000
51 3S -0.44085 -1.87498 -1.08252 -0.33059 0.00000
52 3PX -0.28610 -0.56031 -0.31349 -0.08920 -0.01179
53 3PY -0.16518 -0.31349 -0.19832 -0.05150 0.02043
54 3PZ 0.13459 -0.35958 -0.20760 0.04520 0.00000
55 4XX 0.21762 0.53750 0.13566 -0.11899 -0.05671
56 4YY 0.01967 0.26231 0.32611 -0.31524 0.05671
57 4ZZ -0.03955 0.16534 0.09546 0.54079 0.00000
58 4XY 0.19795 0.07350 0.15888 0.19625 0.03781
59 4XZ -0.18703 0.04169 0.22742 -0.11481 -0.28785
60 4YZ -0.10798 0.22742 -0.22091 -0.06628 0.49857
41 42 43 44 45
(E)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 1.82057 1.82057 1.84352 1.84352 2.07303
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.20382 0.00000 0.14763 0.00000 -0.26386
4 2PY 0.00000 0.20382 0.00000 0.14763 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX -0.87379 0.00000 -0.53773 0.00000 -0.47518
8 3PY 0.00000 -0.87379 0.00000 -0.53773 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00000 0.20722 0.00000 0.15654 0.00000
11 4YY 0.00000 -0.20722 0.00000 -0.15654 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.23928 0.00000 0.18075 0.00000 -0.19610
14 4XZ 0.20012 0.00000 0.08866 0.00000 -0.33045
15 4YZ 0.00000 0.20012 0.00000 0.08866 0.00000
16 2 F 1S 0.00000 -0.03708 0.00000 -0.02146 0.00000
17 2S 0.00000 -0.49070 0.00000 -0.29268 0.00000
18 2PX -0.01331 0.00000 -0.06223 0.00000 -0.09545
19 2PY 0.00000 -0.01469 0.00000 0.01577 0.00000
20 2PZ 0.00000 -0.03112 0.00000 0.03359 0.00000
21 3S 0.00000 1.33136 0.00000 0.79451 0.00000
22 3PX 0.11821 0.00000 0.13552 0.00000 0.21247
23 3PY 0.00000 -0.28259 0.00000 -0.19666 0.00000
24 3PZ 0.00000 0.24533 0.00000 0.08527 0.00000
25 4XX 0.00000 0.41457 0.00000 -0.53335 0.00000
26 4YY 0.00000 -0.62036 0.00000 -0.09970 0.00000
27 4ZZ 0.00000 -0.29725 0.00000 0.33965 0.00000
28 4XY 0.16272 0.00000 0.15227 0.00000 -0.25487
29 4XZ 0.35582 0.00000 0.37365 0.00000 0.35753
30 4YZ 0.00000 -0.08681 0.00000 0.44411 0.00000
31 3 F 1S -0.03212 0.01854 -0.01859 0.01073 -0.00453
32 2S -0.42496 0.24535 -0.25347 0.14634 -0.28646
33 2PX -0.01434 0.00059 -0.00373 -0.03378 0.05560
34 2PY 0.00059 -0.01366 -0.03378 -0.04273 -0.08721
35 2PZ -0.02695 0.01556 0.02909 -0.01679 -0.18090
36 3S 1.15300 -0.66568 0.68807 -0.39725 0.58878
37 3PX -0.18239 0.17355 -0.11362 0.14384 -0.06041
38 3PY 0.17355 0.01801 0.14384 0.05247 0.15755
39 3PZ 0.21246 -0.12266 0.07385 -0.04263 0.31494
40 4XX -0.25216 0.28650 -0.12313 0.20296 -0.34391
41 4YY 0.07394 -0.18360 -0.42511 0.11357 -0.14561
42 4ZZ -0.25743 0.14863 0.29415 -0.16982 0.26685
43 4XY 0.48881 -0.18827 -0.14971 0.17434 -0.05656
44 4XZ 0.02385 0.19166 0.42650 -0.03051 -0.28042
45 4YZ 0.19166 0.24516 -0.03051 0.39127 0.36832
46 4 F 1S 0.03212 0.01854 0.01859 0.01073 0.00453
47 2S 0.42496 0.24535 0.25347 0.14634 0.28646
48 2PX -0.01434 -0.00059 -0.00373 0.03378 0.05560
49 2PY -0.00059 -0.01366 0.03378 -0.04273 0.08721
50 2PZ 0.02695 0.01556 -0.02909 -0.01679 0.18090
51 3S -1.15300 -0.66568 -0.68807 -0.39725 -0.58878
52 3PX -0.18239 -0.17355 -0.11362 -0.14384 -0.06041
53 3PY -0.17355 0.01801 -0.14384 0.05247 -0.15755
54 3PZ -0.21246 -0.12266 -0.07385 -0.04263 -0.31494
55 4XX 0.25216 0.28650 0.12313 0.20296 0.34391
56 4YY -0.07394 -0.18360 0.42511 0.11357 0.14561
57 4ZZ 0.25743 0.14863 -0.29415 -0.16982 -0.26685
58 4XY 0.48881 0.18827 -0.14971 -0.17434 -0.05656
59 4XZ 0.02385 -0.19166 0.42650 0.03051 -0.28042
60 4YZ -0.19166 0.24516 0.03051 0.39127 -0.36832
46 47 48 49 50
(E)--V (A2)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.07303 2.08603 2.10618 2.10618 2.12815
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01561
2 2S 0.00000 0.00000 0.00000 0.00000 -1.49286
3 2PX 0.00000 0.00000 -0.14560 0.00000 0.00000
4 2PY -0.26386 0.00000 0.00000 -0.14560 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.28038
6 3S 0.00000 0.00000 0.00000 0.00000 3.13467
7 3PX 0.00000 0.00000 0.73439 0.00000 0.00000
8 3PY -0.47518 0.00000 0.00000 0.73439 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.29065
10 4XX -0.16983 0.00000 0.00000 -0.40382 0.19383
11 4YY 0.16983 0.00000 0.00000 0.40382 0.19383
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.34963
13 4XY 0.00000 0.00000 -0.46629 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.49873 0.00000 0.00000
15 4YZ -0.33045 0.00000 0.00000 -0.49873 0.00000
16 2 F 1S -0.00523 0.00000 0.00000 0.05209 0.05135
17 2S -0.33078 0.00000 0.00000 -0.26529 0.54945
18 2PX 0.00000 0.18267 0.11815 0.00000 0.00000
19 2PY 0.10595 0.00000 0.00000 0.39955 0.03248
20 2PZ -0.20888 0.00000 0.00000 -0.00564 -0.02910
21 3S 0.67986 0.00000 0.00000 -0.24798 -1.86861
22 3PX 0.00000 -0.27616 -0.27139 0.00000 0.00000
23 3PY -0.15136 0.00000 0.00000 -0.23077 0.51274
24 3PZ 0.36366 0.00000 0.00000 -0.22148 -0.10490
25 4XX -0.27436 0.00000 0.00000 0.15475 -0.01126
26 4YY -0.29089 0.00000 0.00000 0.25560 0.53566
27 4ZZ 0.30813 0.00000 0.00000 -0.30377 0.05478
28 4XY 0.00000 0.58415 0.37085 0.00000 0.00000
29 4XZ 0.00000 0.07286 0.18924 0.00000 0.00000
30 4YZ -0.49308 0.00000 0.00000 0.19091 -0.22255
31 3 F 1S 0.00262 0.00000 0.04511 -0.02605 0.05135
32 2S 0.16539 0.00000 -0.22974 0.13264 0.54945
33 2PX -0.08721 -0.09133 0.32920 -0.12185 0.02813
34 2PY -0.04510 -0.15820 -0.12185 0.18850 -0.01624
35 2PZ 0.10444 0.00000 -0.00488 0.00282 -0.02910
36 3S -0.33993 0.00000 -0.21476 0.12399 -1.86861
37 3PX 0.15755 0.13808 -0.24092 -0.01759 0.44405
38 3PY 0.12151 0.23916 -0.01759 -0.26123 -0.25637
39 3PZ -0.18183 0.00000 -0.19180 0.11074 -0.10490
40 4XX -0.02216 -0.43811 0.33859 0.12568 0.39893
41 4YY 0.30479 0.43811 0.01678 -0.33086 0.12547
42 4ZZ -0.15407 0.00000 -0.26307 0.15188 0.05478
43 4XY -0.11449 -0.29207 0.04904 0.18580 -0.27346
44 4XZ 0.36832 -0.03643 0.19049 -0.00072 -0.19273
45 4YZ 0.14488 -0.06310 -0.00072 0.18965 0.11127
46 4 F 1S 0.00262 0.00000 -0.04511 -0.02605 0.05135
47 2S 0.16539 0.00000 0.22974 0.13264 0.54945
48 2PX 0.08721 -0.09133 0.32920 0.12185 -0.02813
49 2PY -0.04510 0.15820 0.12185 0.18850 -0.01624
50 2PZ 0.10444 0.00000 0.00488 0.00282 -0.02910
51 3S -0.33993 0.00000 0.21476 0.12399 -1.86861
52 3PX -0.15755 0.13808 -0.24092 0.01759 -0.44405
53 3PY 0.12151 -0.23916 0.01759 -0.26123 -0.25637
54 3PZ -0.18183 0.00000 0.19180 0.11074 -0.10490
55 4XX -0.02216 0.43811 -0.33859 0.12568 0.39893
56 4YY 0.30479 -0.43811 -0.01678 -0.33086 0.12547
57 4ZZ -0.15407 0.00000 0.26307 0.15188 0.05478
58 4XY 0.11449 -0.29207 0.04904 -0.18580 0.27346
59 4XZ -0.36832 -0.03643 0.19049 0.00072 0.19273
60 4YZ 0.14488 0.06310 0.00072 0.18965 0.11127
51 52 53 54 55
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 2.57290 2.57290 2.61044 2.94707 2.94707
1 1 N 1S 0.00000 0.00000 0.05611 0.00000 0.00000
2 2S 0.00000 0.00000 -0.74555 0.00000 0.00000
3 2PX -0.06674 0.00000 0.00000 -0.65382 0.00000
4 2PY 0.00000 -0.06674 0.00000 0.00000 -0.65382
5 2PZ 0.00000 0.00000 0.11680 0.00000 0.00000
6 3S 0.00000 0.00000 0.71496 0.00000 0.00000
7 3PX -0.68568 0.00000 0.00000 -1.10008 0.00000
8 3PY 0.00000 -0.68568 0.00000 0.00000 -1.10008
9 3PZ 0.00000 0.00000 -0.96025 0.00000 0.00000
10 4XX 0.00000 -0.53528 -0.24069 0.00000 0.77090
11 4YY 0.00000 0.53528 -0.24069 0.00000 -0.77090
12 4ZZ 0.00000 0.00000 1.07829 0.00000 0.00000
13 4XY -0.61809 0.00000 0.00000 0.89016 0.00000
14 4XZ 0.80736 0.00000 0.00000 0.77492 0.00000
15 4YZ 0.00000 0.80736 0.00000 0.00000 0.77492
16 2 F 1S 0.00000 -0.02209 0.02183 0.00000 0.03957
17 2S 0.00000 -0.20544 0.08997 0.00000 -0.80276
18 2PX -0.06677 0.00000 0.00000 0.02052 0.00000
19 2PY 0.00000 0.00343 0.00135 0.00000 0.11635
20 2PZ 0.00000 0.01116 -0.08909 0.00000 -0.04858
21 3S 0.00000 0.70972 -0.54665 0.00000 1.41903
22 3PX 0.33369 0.00000 0.00000 0.04194 0.00000
23 3PY 0.00000 -0.25250 0.23669 0.00000 -1.05527
24 3PZ 0.00000 0.04132 0.26684 0.00000 0.55992
25 4XX 0.00000 -0.06447 0.07803 0.00000 -0.23240
26 4YY 0.00000 0.25726 -0.21480 0.00000 0.80679
27 4ZZ 0.00000 -0.40038 0.33414 0.00000 -0.00818
28 4XY -0.53321 0.00000 0.00000 0.15209 0.00000
29 4XZ 0.36876 0.00000 0.00000 -0.03229 0.00000
30 4YZ 0.00000 0.11351 -0.45389 0.00000 -0.56256
31 3 F 1S -0.01913 0.01105 0.02183 0.03427 -0.01979
32 2S -0.17791 0.10272 0.08997 -0.69521 0.40138
33 2PX -0.01412 -0.03039 0.00117 0.09239 -0.04150
34 2PY -0.03039 -0.04922 -0.00067 -0.04150 0.04448
35 2PZ 0.00967 -0.00558 -0.08909 -0.04207 0.02429
36 3S 0.61463 -0.35486 -0.54665 1.22892 -0.70952
37 3PX -0.10595 0.25383 0.20498 -0.78097 0.47510
38 3PY 0.25383 0.18715 -0.11835 0.47510 -0.23236
39 3PZ 0.03579 -0.02066 0.26684 0.48490 -0.27996
40 4XX -0.04681 -0.43475 -0.14159 0.53074 -0.17471
41 4YY 0.21378 0.33835 0.00482 -0.03331 -0.11249
42 4ZZ -0.34674 0.20019 0.33414 -0.00709 0.00409
43 4XY -0.27262 -0.15046 0.14641 -0.41196 0.32565
44 4XZ 0.17732 0.11053 -0.39308 -0.43000 0.22961
45 4YZ 0.11053 0.30494 0.22694 0.22961 -0.16486
46 4 F 1S 0.01913 0.01105 0.02183 -0.03427 -0.01979
47 2S 0.17791 0.10272 0.08997 0.69521 0.40138
48 2PX -0.01412 0.03039 -0.00117 0.09239 0.04150
49 2PY 0.03039 -0.04922 -0.00067 0.04150 0.04448
50 2PZ -0.00967 -0.00558 -0.08909 0.04207 0.02429
51 3S -0.61463 -0.35486 -0.54665 -1.22892 -0.70952
52 3PX -0.10595 -0.25383 -0.20498 -0.78097 -0.47510
53 3PY -0.25383 0.18715 -0.11835 -0.47510 -0.23236
54 3PZ -0.03579 -0.02066 0.26684 -0.48490 -0.27996
55 4XX 0.04681 -0.43475 -0.14159 -0.53074 -0.17471
56 4YY -0.21378 0.33835 0.00482 0.03331 -0.11249
57 4ZZ 0.34674 0.20019 0.33414 0.00709 0.00409
58 4XY -0.27262 0.15046 -0.14641 -0.41196 -0.32565
59 4XZ 0.17732 -0.11053 0.39308 -0.43000 -0.22961
60 4YZ -0.11053 0.30494 0.22694 -0.22961 -0.16486
56 57 58 59 60
(A1)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.99518 3.54759 3.96271 3.96271 5.04382
1 1 N 1S -0.22615 -0.30883 0.00000 0.00000 -0.41973
2 2S -0.51150 1.36717 0.00000 0.00000 -1.01447
3 2PX 0.00000 0.00000 -0.23444 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 -0.23444 0.00000
5 2PZ -0.25812 0.39538 0.00000 0.00000 -0.06296
6 3S 4.71163 -0.79627 0.00000 0.00000 9.66073
7 3PX 0.00000 0.00000 -1.15182 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -1.15182 0.00000
9 3PZ -2.09715 0.80632 0.00000 0.00000 -3.79665
10 4XX -0.14452 -1.52080 0.00000 0.22897 -0.75038
11 4YY -0.14452 -1.52080 0.00000 -0.22897 -0.75038
12 4ZZ -0.30256 -1.07545 0.00000 0.00000 -0.96392
13 4XY 0.00000 0.00000 0.26439 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.21308 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.21308 0.00000
16 2 F 1S -0.06998 -0.10851 0.00000 -0.52431 0.45496
17 2S 0.87005 -0.55782 0.00000 -1.60276 2.07628
18 2PX 0.00000 0.00000 0.03560 0.00000 0.00000
19 2PY -0.13315 0.04117 0.00000 0.25771 -0.24679
20 2PZ 0.01956 -0.02888 0.00000 -0.09661 0.06483
21 3S -1.83043 1.95729 0.00000 6.62786 -8.35346
22 3PX 0.00000 0.00000 -0.01373 0.00000 0.00000
23 3PY 1.19487 -0.78305 0.00000 -0.99309 2.01427
24 3PZ -0.23447 0.34620 0.00000 0.46617 -0.45905
25 4XX -0.05808 -0.62674 0.00000 -2.23110 1.95080
26 4YY -0.62149 0.01948 0.00000 -1.75007 1.41071
27 4ZZ -0.11227 -0.41206 0.00000 -2.18569 1.88593
28 4XY 0.00000 0.00000 0.15433 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.09365 0.00000 0.00000
30 4YZ 0.11152 -0.40779 0.00000 -0.25445 0.06451
31 3 F 1S -0.06998 -0.10851 -0.45406 0.26215 0.45496
32 2S 0.87005 -0.55782 -1.38804 0.80138 2.07628
33 2PX -0.11531 0.03565 0.20218 -0.09618 -0.21372
34 2PY 0.06657 -0.02058 -0.09618 0.09113 0.12339
35 2PZ 0.01956 -0.02888 -0.08367 0.04831 0.06483
36 3S -1.83043 1.95729 5.73989 -3.31393 -8.35346
37 3PX 1.03478 -0.67814 -0.74825 0.42408 1.74441
38 3PY -0.59743 0.39152 0.42408 -0.25857 -1.00714
39 3PZ -0.23447 0.34620 0.40372 -0.23309 -0.45905
40 4XX -0.48064 -0.14208 -1.56188 1.03540 1.54573
41 4YY -0.19894 -0.46518 -1.88592 0.95518 1.81578
42 4ZZ -0.11227 -0.41206 -1.89286 1.09285 1.88593
43 4XY 0.28170 -0.32311 -0.16971 0.18708 0.27005
44 4XZ 0.09658 -0.35315 -0.16742 0.15073 0.05587
45 4YZ -0.05576 0.20389 0.15073 0.00662 -0.03225
46 4 F 1S -0.06998 -0.10851 0.45406 0.26215 0.45496
47 2S 0.87005 -0.55782 1.38804 0.80138 2.07628
48 2PX 0.11531 -0.03565 0.20218 0.09618 0.21372
49 2PY 0.06657 -0.02058 0.09618 0.09113 0.12339
50 2PZ 0.01956 -0.02888 0.08367 0.04831 0.06483
51 3S -1.83043 1.95729 -5.73989 -3.31393 -8.35346
52 3PX -1.03478 0.67814 -0.74825 -0.42408 -1.74441
53 3PY -0.59743 0.39152 -0.42408 -0.25857 -1.00714
54 3PZ -0.23447 0.34620 -0.40372 -0.23309 -0.45905
55 4XX -0.48064 -0.14208 1.56188 1.03540 1.54573
56 4YY -0.19894 -0.46518 1.88592 0.95518 1.81578
57 4ZZ -0.11227 -0.41206 1.89286 1.09285 1.88593
58 4XY -0.28170 0.32311 -0.16971 -0.18708 -0.27005
59 4XZ -0.09658 0.35315 -0.16742 -0.15073 -0.05587
60 4YZ -0.05576 0.20389 -0.15073 0.00662 -0.03225
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.07349
2 2S -0.17321 0.57487
3 2PX 0.00000 0.00000 0.34453
4 2PY 0.00000 0.00000 0.00000 0.34453
5 2PZ -0.08446 0.16311 0.00000 0.00000 0.63448
6 3S -0.23971 0.56465 0.00000 0.00000 0.50529
7 3PX 0.00000 0.00000 0.10659 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.10659 0.00000
9 3PZ -0.04447 0.10114 0.00000 0.00000 0.26083
10 4XX -0.01205 -0.00607 0.00000 -0.01330 -0.00775
11 4YY -0.01205 -0.00607 0.00000 0.01330 -0.00775
12 4ZZ -0.00751 -0.01711 0.00000 0.00000 -0.03741
13 4XY 0.00000 0.00000 -0.01535 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.02995 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.02995 0.00000
16 2 F 1S -0.00509 0.01551 0.00000 -0.00820 0.01231
17 2S 0.00826 -0.02701 0.00000 0.03857 -0.03743
18 2PX 0.00000 0.00000 0.06725 0.00000 0.00000
19 2PY 0.03912 -0.10438 0.00000 -0.29473 0.21143
20 2PZ 0.00548 0.00360 0.00000 0.19007 -0.12071
21 3S 0.05268 -0.13616 0.00000 -0.06586 -0.03610
22 3PX 0.00000 0.00000 0.03654 0.00000 0.00000
23 3PY 0.01447 -0.04158 0.00000 -0.17687 0.15265
24 3PZ 0.01120 -0.01577 0.00000 0.11224 -0.10103
25 4XX -0.00032 0.00148 0.00000 0.00446 -0.00143
26 4YY -0.00877 0.02137 0.00000 0.02234 -0.02491
27 4ZZ -0.00435 0.01071 0.00000 0.01085 0.00664
28 4XY 0.00000 0.00000 -0.00786 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00439 0.00000 0.00000
30 4YZ 0.00641 -0.01496 0.00000 -0.01390 -0.00195
31 3 F 1S -0.00509 0.01551 -0.00710 0.00410 0.01231
32 2S 0.00826 -0.02701 0.03341 -0.01929 -0.03743
33 2PX 0.03388 -0.09040 -0.20424 0.15674 0.18310
34 2PY -0.01956 0.05219 0.15674 -0.02325 -0.10571
35 2PZ 0.00548 0.00360 0.16461 -0.09504 -0.12071
36 3S 0.05268 -0.13616 -0.05704 0.03293 -0.03610
37 3PX 0.01253 -0.03601 -0.12352 0.09241 0.13220
38 3PY -0.00723 0.02079 0.09241 -0.01682 -0.07633
39 3PZ 0.01120 -0.01577 0.09720 -0.05612 -0.10103
40 4XX -0.00665 0.01640 0.01253 -0.01404 -0.01904
41 4YY -0.00243 0.00645 0.01068 0.00064 -0.00730
42 4ZZ -0.00435 0.01071 0.00940 -0.00543 0.00664
43 4XY 0.00422 -0.00995 -0.00971 0.00107 0.01174
44 4XZ 0.00555 -0.01295 -0.00933 0.00792 -0.00169
45 4YZ -0.00320 0.00748 0.00792 -0.00018 0.00098
46 4 F 1S -0.00509 0.01551 0.00710 0.00410 0.01231
47 2S 0.00826 -0.02701 -0.03341 -0.01929 -0.03743
48 2PX -0.03388 0.09040 -0.20424 -0.15674 -0.18310
49 2PY -0.01956 0.05219 -0.15674 -0.02325 -0.10571
50 2PZ 0.00548 0.00360 -0.16461 -0.09504 -0.12071
51 3S 0.05268 -0.13616 0.05704 0.03293 -0.03610
52 3PX -0.01253 0.03601 -0.12352 -0.09241 -0.13220
53 3PY -0.00723 0.02079 -0.09241 -0.01682 -0.07633
54 3PZ 0.01120 -0.01577 -0.09720 -0.05612 -0.10103
55 4XX -0.00665 0.01640 -0.01253 -0.01404 -0.01904
56 4YY -0.00243 0.00645 -0.01068 0.00064 -0.00730
57 4ZZ -0.00435 0.01071 -0.00940 -0.00543 0.00664
58 4XY -0.00422 0.00995 -0.00971 -0.00107 -0.01174
59 4XZ -0.00555 0.01295 -0.00933 -0.00792 0.00169
60 4YZ -0.00320 0.00748 -0.00792 -0.00018 0.00098
6 7 8 9 10
6 3S 0.82156
7 3PX 0.00000 0.04713
8 3PY 0.00000 0.00000 0.04713
9 3PZ 0.21693 0.00000 0.00000 0.11527
10 4XX -0.01522 0.00000 -0.00107 -0.00185 0.00317
11 4YY -0.01522 0.00000 0.00107 -0.00185 -0.00139
12 4ZZ -0.02783 0.00000 0.00000 -0.01778 -0.00028
13 4XY 0.00000 -0.00123 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.00727 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.00727 0.00000 0.00081
16 2 F 1S 0.05092 0.00000 0.00793 -0.00703 0.00275
17 2S -0.10551 0.00000 -0.01391 0.00840 -0.00744
18 2PX 0.00000 0.08470 0.00000 0.00000 0.00000
19 2PY -0.00008 0.00000 -0.04343 0.08787 0.01593
20 2PZ -0.17615 0.00000 0.10216 -0.02164 -0.00215
21 3S -0.21129 0.00000 -0.04718 0.00791 -0.00064
22 3PX 0.00000 0.05361 0.00000 0.00000 0.00000
23 3PY 0.03749 0.00000 -0.02016 0.06254 0.00918
24 3PZ -0.14919 0.00000 0.06167 -0.02243 -0.00065
25 4XX -0.00002 0.00000 0.00125 -0.00040 -0.00022
26 4YY 0.00287 0.00000 0.00315 -0.00829 -0.00147
27 4ZZ 0.01082 0.00000 0.00326 0.00374 -0.00106
28 4XY 0.00000 -0.00400 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00238 0.00000 0.00000 0.00000
30 4YZ -0.00940 0.00000 -0.00414 -0.00279 0.00068
31 3 F 1S 0.05092 0.00687 -0.00397 -0.00703 -0.00291
32 2S -0.10551 -0.01204 0.00695 0.00840 0.00879
33 2PX -0.00007 -0.01140 0.05548 0.07610 0.00751
34 2PY 0.00004 0.05548 0.05267 -0.04394 0.02220
35 2PZ -0.17615 0.08847 -0.05108 -0.02164 0.02264
36 3S -0.21129 -0.04086 0.02359 0.00791 0.00832
37 3PX 0.03247 -0.00172 0.03195 0.05416 0.00476
38 3PY -0.01875 0.03195 0.03517 -0.03127 0.01587
39 3PZ -0.14919 0.05341 -0.03084 -0.02243 0.01602
40 4XX 0.00215 0.00082 -0.00393 -0.00632 0.00019
41 4YY 0.00070 0.00299 0.00174 -0.00237 0.00081
42 4ZZ 0.01082 0.00282 -0.00163 0.00374 0.00065
43 4XY -0.00145 -0.00182 -0.00126 0.00395 -0.00062
44 4XZ -0.00814 -0.00251 0.00282 -0.00242 -0.00062
45 4YZ 0.00470 0.00282 0.00075 0.00140 0.00054
46 4 F 1S 0.05092 -0.00687 -0.00397 -0.00703 -0.00291
47 2S -0.10551 0.01204 0.00695 0.00840 0.00879
48 2PX 0.00007 -0.01140 -0.05548 -0.07610 -0.00751
49 2PY 0.00004 -0.05548 0.05267 -0.04394 0.02220
50 2PZ -0.17615 -0.08847 -0.05108 -0.02164 0.02264
51 3S -0.21129 0.04086 0.02359 0.00791 0.00832
52 3PX -0.03247 -0.00172 -0.03195 -0.05416 -0.00476
53 3PY -0.01875 -0.03195 0.03517 -0.03127 0.01587
54 3PZ -0.14919 -0.05341 -0.03084 -0.02243 0.01602
55 4XX 0.00215 -0.00082 -0.00393 -0.00632 0.00019
56 4YY 0.00070 -0.00299 0.00174 -0.00237 0.00081
57 4ZZ 0.01082 -0.00282 -0.00163 0.00374 0.00065
58 4XY 0.00145 -0.00182 0.00126 -0.00395 0.00062
59 4XZ 0.00814 -0.00251 -0.00282 0.00242 0.00062
60 4YZ 0.00470 -0.00282 0.00075 0.00140 0.00054
11 12 13 14 15
11 4YY 0.00317
12 4ZZ -0.00028 0.00366
13 4XY 0.00000 0.00000 0.00304
14 4XZ 0.00000 0.00000 0.00094 0.00359
15 4YZ -0.00081 0.00000 0.00000 0.00000 0.00359
16 2 F 1S -0.00480 -0.00007 0.00000 0.00000 0.00406
17 2S 0.01420 0.00087 0.00000 0.00000 -0.01183
18 2PX 0.00000 0.00000 0.03064 -0.01034 0.00000
19 2PY -0.01143 -0.01524 0.00000 0.00000 0.03551
20 2PZ 0.03091 -0.01179 0.00000 0.00000 0.00308
21 3S 0.01131 0.00092 0.00000 0.00000 -0.00381
22 3PX 0.00000 0.00000 0.02150 -0.00674 0.00000
23 3PY -0.00814 -0.01038 0.00000 0.00000 0.02256
24 3PZ 0.02158 -0.00720 0.00000 0.00000 0.00323
25 4XX 0.00033 -0.00002 0.00000 0.00000 -0.00044
26 4YY 0.00157 0.00124 0.00000 0.00000 -0.00269
27 4ZZ 0.00122 -0.00083 0.00000 0.00000 -0.00053
28 4XY 0.00000 0.00000 -0.00083 0.00102 0.00000
29 4XZ 0.00000 0.00000 0.00020 -0.00035 0.00000
30 4YZ -0.00130 0.00089 0.00000 0.00000 0.00096
31 3 F 1S 0.00086 -0.00007 0.00377 0.00352 -0.00203
32 2S -0.00203 0.00087 -0.01082 -0.01024 0.00591
33 2PX -0.00362 -0.01320 0.01951 0.02405 -0.01985
34 2PY -0.02444 0.00762 0.00643 -0.01985 0.00113
35 2PZ 0.00611 -0.01179 -0.01653 0.00267 -0.00154
36 3S 0.00235 0.00092 -0.00597 -0.00330 0.00191
37 3PX -0.00386 -0.00899 0.01287 0.01523 -0.01269
38 3PY -0.01639 0.00519 0.00498 -0.01269 0.00058
39 3PZ 0.00490 -0.00720 -0.01112 0.00280 -0.00162
40 4XX -0.00009 0.00092 -0.00152 -0.00146 0.00172
41 4YY -0.00071 0.00029 -0.00028 -0.00125 -0.00016
42 4ZZ -0.00049 -0.00083 -0.00114 -0.00046 0.00026
43 4XY 0.00062 -0.00063 0.00041 0.00123 -0.00012
44 4XZ 0.00008 0.00077 0.00091 0.00064 -0.00057
45 4YZ -0.00022 -0.00044 -0.00041 -0.00057 -0.00002
46 4 F 1S 0.00086 -0.00007 -0.00377 -0.00352 -0.00203
47 2S -0.00203 0.00087 0.01082 0.01024 0.00591
48 2PX 0.00362 0.01320 0.01951 0.02405 0.01985
49 2PY -0.02444 0.00762 -0.00643 0.01985 0.00113
50 2PZ 0.00611 -0.01179 0.01653 -0.00267 -0.00154
51 3S 0.00235 0.00092 0.00597 0.00330 0.00191
52 3PX 0.00386 0.00899 0.01287 0.01523 0.01269
53 3PY -0.01639 0.00519 -0.00498 0.01269 0.00058
54 3PZ 0.00490 -0.00720 0.01112 -0.00280 -0.00162
55 4XX -0.00009 0.00092 0.00152 0.00146 0.00172
56 4YY -0.00071 0.00029 0.00028 0.00125 -0.00016
57 4ZZ -0.00049 -0.00083 0.00114 0.00046 0.00026
58 4XY -0.00062 0.00063 0.00041 0.00123 0.00012
59 4XZ -0.00008 -0.00077 0.00091 0.00064 0.00057
60 4YZ -0.00022 -0.00044 0.00041 0.00057 -0.00002
16 17 18 19 20
16 2 F 1S 2.08810
17 2S -0.21541 0.56738
18 2PX 0.00000 0.00000 0.89611
19 2PY -0.02988 0.03692 0.00000 0.64497
20 2PZ 0.01420 -0.01348 0.00000 0.12634 0.85077
21 3S -0.24781 0.59877 0.00000 0.16187 -0.08358
22 3PX 0.00000 0.00000 0.60454 0.00000 0.00000
23 3PY -0.01073 0.01088 0.00000 0.41627 0.09700
24 3PZ 0.00617 -0.00409 0.00000 0.09125 0.57098
25 4XX -0.01699 0.00428 0.00000 -0.00324 0.00470
26 4YY -0.02263 0.01699 0.00000 -0.04793 0.00207
27 4ZZ -0.01735 0.00533 0.00000 -0.00307 0.02121
28 4XY 0.00000 0.00000 -0.02638 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01280 0.00000 0.00000
30 4YZ 0.00242 -0.00571 0.00000 0.01030 -0.02316
31 3 F 1S 0.00077 0.00331 0.01118 -0.00853 -0.00891
32 2S 0.00331 -0.01387 -0.03483 0.02196 0.01885
33 2PX -0.00180 0.00160 0.03638 -0.05820 -0.04582
34 2PY 0.01395 -0.04114 -0.08660 0.11998 -0.00694
35 2PZ -0.00891 0.01885 -0.02892 -0.03621 0.02734
36 3S -0.01717 0.02360 -0.04089 0.02431 0.06646
37 3PX 0.00378 -0.00837 0.03535 -0.04252 -0.05797
38 3PY 0.00566 -0.02157 -0.05945 0.08447 -0.00561
39 3PZ -0.00723 0.01562 -0.03264 -0.02763 0.03693
40 4XX 0.00166 -0.00288 -0.00741 0.00275 0.00564
41 4YY 0.00188 -0.00365 0.00049 -0.00335 -0.00023
42 4ZZ 0.00219 -0.00395 -0.00611 0.00255 -0.00455
43 4XY -0.00016 0.00088 0.00271 0.00303 -0.00148
44 4XZ -0.00003 0.00032 0.00186 -0.00328 -0.00031
45 4YZ 0.00040 -0.00092 -0.00268 0.00102 0.00355
46 4 F 1S 0.00077 0.00331 -0.01118 -0.00853 -0.00891
47 2S 0.00331 -0.01387 0.03483 0.02196 0.01885
48 2PX 0.00180 -0.00160 0.03638 0.05820 0.04582
49 2PY 0.01395 -0.04114 0.08660 0.11998 -0.00694
50 2PZ -0.00891 0.01885 0.02892 -0.03621 0.02734
51 3S -0.01717 0.02360 0.04089 0.02431 0.06646
52 3PX -0.00378 0.00837 0.03535 0.04252 0.05797
53 3PY 0.00566 -0.02157 0.05945 0.08447 -0.00561
54 3PZ -0.00723 0.01562 0.03264 -0.02763 0.03693
55 4XX 0.00166 -0.00288 0.00741 0.00275 0.00564
56 4YY 0.00188 -0.00365 -0.00049 -0.00335 -0.00023
57 4ZZ 0.00219 -0.00395 0.00611 0.00255 -0.00455
58 4XY 0.00016 -0.00088 0.00271 -0.00303 0.00148
59 4XZ 0.00003 -0.00032 0.00186 0.00328 0.00031
60 4YZ 0.00040 -0.00092 0.00268 0.00102 0.00355
21 22 23 24 25
21 3S 0.69250
22 3PX 0.00000 0.40842
23 3PY 0.08013 0.00000 0.27251
24 3PZ -0.04298 0.00000 0.06669 0.38553
25 4XX 0.00270 0.00000 -0.00190 0.00301 0.00024
26 4YY 0.00545 0.00000 -0.03068 0.00098 0.00064
27 4ZZ -0.00001 0.00000 -0.00091 0.01359 0.00038
28 4XY 0.00000 -0.01780 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00849 0.00000 0.00000 0.00000
30 4YZ 0.00099 0.00000 0.00572 -0.01489 -0.00031
31 3 F 1S -0.01717 0.00679 0.00045 -0.00723 0.00170
32 2S 0.02360 -0.02286 0.00354 0.01562 -0.00280
33 2PX 0.00061 0.02804 -0.03829 -0.04025 0.00066
34 2PY -0.04757 -0.05522 0.09178 -0.01446 0.00025
35 2PZ 0.06646 -0.03384 -0.04740 0.03693 0.00013
36 3S 0.07393 -0.02410 0.00066 0.04880 -0.00250
37 3PX -0.01148 0.02572 -0.02696 -0.04583 0.00031
38 3PY -0.02120 -0.03738 0.06287 -0.00965 0.00013
39 3PZ 0.04880 -0.03127 -0.03487 0.03804 0.00022
40 4XX -0.00337 -0.00526 0.00183 0.00449 -0.00011
41 4YY -0.00515 0.00027 -0.00181 -0.00043 0.00000
42 4ZZ -0.00360 -0.00464 0.00167 -0.00313 -0.00008
43 4XY 0.00293 0.00184 0.00147 -0.00077 -0.00003
44 4XZ -0.00034 0.00166 -0.00187 -0.00051 0.00005
45 4YZ -0.00180 -0.00205 0.00091 0.00219 0.00002
46 4 F 1S -0.01717 -0.00679 0.00045 -0.00723 0.00170
47 2S 0.02360 0.02286 0.00354 0.01562 -0.00280
48 2PX -0.00061 0.02804 0.03829 0.04025 -0.00066
49 2PY -0.04757 0.05522 0.09178 -0.01446 0.00025
50 2PZ 0.06646 0.03384 -0.04740 0.03693 0.00013
51 3S 0.07393 0.02410 0.00066 0.04880 -0.00250
52 3PX 0.01148 0.02572 0.02696 0.04583 -0.00031
53 3PY -0.02120 0.03738 0.06287 -0.00965 0.00013
54 3PZ 0.04880 0.03127 -0.03487 0.03804 0.00022
55 4XX -0.00337 0.00526 0.00183 0.00449 -0.00011
56 4YY -0.00515 -0.00027 -0.00181 -0.00043 0.00000
57 4ZZ -0.00360 0.00464 0.00167 -0.00313 -0.00008
58 4XY -0.00293 0.00184 -0.00147 0.00077 0.00003
59 4XZ 0.00034 0.00166 0.00187 0.00051 -0.00005
60 4YZ -0.00180 0.00205 0.00091 0.00219 0.00002
26 27 28 29 30
26 4YY 0.00518
27 4ZZ 0.00097 0.00123
28 4XY 0.00000 0.00000 0.00096
29 4XZ 0.00000 0.00000 -0.00041 0.00023
30 4YZ -0.00155 -0.00112 0.00000 0.00000 0.00141
31 3 F 1S 0.00184 0.00219 -0.00019 0.00033 -0.00023
32 2S -0.00373 -0.00395 0.00083 -0.00064 0.00074
33 2PX -0.00464 -0.00085 0.00266 -0.00135 -0.00142
34 2PY -0.00595 -0.00657 -0.00453 -0.00083 0.00423
35 2PZ 0.00528 -0.00455 0.00220 0.00292 -0.00204
36 3S -0.00601 -0.00360 0.00235 -0.00172 0.00061
37 3PX -0.00279 -0.00088 0.00128 -0.00060 -0.00056
38 3PY -0.00446 -0.00486 -0.00288 -0.00075 0.00317
39 3PZ 0.00383 -0.00313 0.00208 0.00164 -0.00154
40 4XX 0.00074 -0.00004 0.00002 0.00001 -0.00010
41 4YY 0.00042 -0.00021 -0.00030 0.00007 -0.00006
42 4ZZ -0.00018 -0.00011 0.00014 0.00005 -0.00005
43 4XY -0.00074 0.00012 0.00020 -0.00002 0.00013
44 4XZ -0.00014 -0.00002 0.00002 -0.00009 0.00023
45 4YZ 0.00013 0.00007 -0.00006 0.00005 -0.00025
46 4 F 1S 0.00184 0.00219 0.00019 -0.00033 -0.00023
47 2S -0.00373 -0.00395 -0.00083 0.00064 0.00074
48 2PX 0.00464 0.00085 0.00266 -0.00135 0.00142
49 2PY -0.00595 -0.00657 0.00453 0.00083 0.00423
50 2PZ 0.00528 -0.00455 -0.00220 -0.00292 -0.00204
51 3S -0.00601 -0.00360 -0.00235 0.00172 0.00061
52 3PX 0.00279 0.00088 0.00128 -0.00060 0.00056
53 3PY -0.00446 -0.00486 0.00288 0.00075 0.00317
54 3PZ 0.00383 -0.00313 -0.00208 -0.00164 -0.00154
55 4XX 0.00074 -0.00004 -0.00002 -0.00001 -0.00010
56 4YY 0.00042 -0.00021 0.00030 -0.00007 -0.00006
57 4ZZ -0.00018 -0.00011 -0.00014 -0.00005 -0.00005
58 4XY 0.00074 -0.00012 0.00020 -0.00002 -0.00013
59 4XZ 0.00014 0.00002 0.00002 -0.00009 -0.00023
60 4YZ 0.00013 0.00007 0.00006 -0.00005 -0.00025
31 32 33 34 35
31 3 F 1S 2.08810
32 2S -0.21541 0.56738
33 2PX -0.02587 0.03198 0.70775
34 2PY 0.01494 -0.01846 0.10874 0.83332
35 2PZ 0.01420 -0.01348 0.10942 -0.06317 0.85077
36 3S -0.24781 0.59877 0.14019 -0.08094 -0.08358
37 3PX -0.00929 0.00942 0.46334 0.08152 0.08400
38 3PY 0.00537 -0.00544 0.08152 0.55747 -0.04850
39 3PZ 0.00617 -0.00409 0.07902 -0.04562 0.57098
40 4XX -0.02122 0.01381 -0.04172 0.00124 0.00272
41 4YY -0.01840 0.00746 -0.00259 0.02434 0.00404
42 4ZZ -0.01735 0.00533 -0.00266 0.00153 0.02121
43 4XY 0.00282 -0.00636 0.01275 -0.02259 0.00132
44 4XZ 0.00210 -0.00494 0.01092 0.00108 -0.02005
45 4YZ -0.00121 0.00285 0.00108 0.01218 0.01158
46 4 F 1S 0.00077 0.00331 -0.01298 -0.00542 -0.00891
47 2S 0.00331 -0.01387 0.03643 0.01918 0.01885
48 2PX 0.01298 -0.03643 0.16178 0.01420 0.01690
49 2PY -0.00542 0.01918 -0.01420 -0.00543 0.04315
50 2PZ -0.00891 0.01885 -0.01690 0.04315 0.02734
51 3S -0.01717 0.02360 0.04150 0.02326 0.06646
52 3PX 0.00301 -0.01449 0.11634 0.01269 0.02413
53 3PY -0.00610 0.01803 -0.00424 0.00348 0.05301
54 3PZ -0.00723 0.01562 -0.00761 0.04209 0.03693
55 4XX 0.00195 -0.00412 -0.00179 0.00510 0.00235
56 4YY 0.00159 -0.00241 0.00473 0.00120 0.00307
57 4ZZ 0.00219 -0.00395 0.00526 0.00402 -0.00455
58 4XY -0.00003 -0.00005 0.00399 0.00383 0.00367
59 4XZ 0.00037 -0.00096 0.00381 0.00156 0.00323
60 4YZ -0.00017 0.00018 0.00215 -0.00093 -0.00151
36 37 38 39 40
36 3S 0.69250
37 3PX 0.06940 0.30649
38 3PY -0.04007 0.05885 0.37444
39 3PZ -0.04298 0.05776 -0.03335 0.38553
40 4XX 0.00477 -0.02702 0.00018 0.00149 0.00371
41 4YY 0.00339 -0.00120 0.01611 0.00251 0.00088
42 4ZZ -0.00001 -0.00079 0.00045 0.01359 0.00082
43 4XY -0.00138 0.00801 -0.01490 0.00101 -0.00139
44 4XZ 0.00086 0.00641 0.00120 -0.01290 -0.00123
45 4YZ -0.00050 0.00120 0.00780 0.00745 0.00035
46 4 F 1S -0.01717 -0.00301 -0.00610 -0.00723 0.00195
47 2S 0.02360 0.01449 0.01803 0.01562 -0.00412
48 2PX -0.04150 0.11634 0.00424 0.00761 0.00179
49 2PY 0.02326 -0.01269 0.00348 0.04209 0.00510
50 2PZ 0.06646 -0.02413 0.05301 0.03693 0.00235
51 3S 0.07393 0.01262 0.02054 0.04880 -0.00690
52 3PX -0.01262 0.08144 0.00521 0.01456 0.00049
53 3PY 0.02054 -0.00521 0.00715 0.04451 0.00316
54 3PZ 0.04880 -0.01456 0.04451 0.03804 0.00137
55 4XX -0.00690 -0.00049 0.00316 0.00137 0.00106
56 4YY -0.00162 0.00300 0.00116 0.00268 -0.00001
57 4ZZ -0.00360 0.00377 0.00319 -0.00313 -0.00026
58 4XY -0.00058 0.00278 0.00265 0.00284 0.00035
59 4XZ -0.00139 0.00279 0.00140 0.00215 0.00018
60 4YZ 0.00119 0.00121 -0.00022 -0.00065 0.00002
41 42 43 44 45
41 4YY 0.00124
42 4ZZ 0.00053 0.00123
43 4XY -0.00107 -0.00030 0.00128
44 4XZ -0.00038 -0.00097 0.00043 0.00111
45 4YZ 0.00058 0.00056 -0.00049 -0.00051 0.00052
46 4 F 1S 0.00159 0.00219 0.00003 -0.00037 -0.00017
47 2S -0.00241 -0.00395 0.00005 0.00096 0.00018
48 2PX -0.00473 -0.00526 0.00399 0.00381 -0.00215
49 2PY 0.00120 0.00402 -0.00383 -0.00156 -0.00093
50 2PZ 0.00307 -0.00455 -0.00367 -0.00323 -0.00151
51 3S -0.00162 -0.00360 0.00058 0.00139 0.00119
52 3PX -0.00300 -0.00377 0.00278 0.00279 -0.00121
53 3PY 0.00116 0.00319 -0.00265 -0.00140 -0.00022
54 3PZ 0.00268 -0.00313 -0.00284 -0.00215 -0.00065
55 4XX -0.00001 -0.00026 -0.00035 -0.00018 0.00002
56 4YY 0.00002 0.00000 -0.00015 0.00000 -0.00002
57 4ZZ 0.00000 -0.00011 -0.00002 -0.00007 -0.00002
58 4XY 0.00015 0.00002 -0.00032 -0.00006 0.00006
59 4XZ 0.00000 0.00007 -0.00006 -0.00033 0.00009
60 4YZ -0.00002 -0.00002 -0.00006 -0.00009 -0.00002
46 47 48 49 50
46 4 F 1S 2.08810
47 2S -0.21541 0.56738
48 2PX 0.02587 -0.03198 0.70775
49 2PY 0.01494 -0.01846 -0.10874 0.83332
50 2PZ 0.01420 -0.01348 -0.10942 -0.06317 0.85077
51 3S -0.24781 0.59877 -0.14019 -0.08094 -0.08358
52 3PX 0.00929 -0.00942 0.46334 -0.08152 -0.08400
53 3PY 0.00537 -0.00544 -0.08152 0.55747 -0.04850
54 3PZ 0.00617 -0.00409 -0.07902 -0.04562 0.57098
55 4XX -0.02122 0.01381 0.04172 0.00124 0.00272
56 4YY -0.01840 0.00746 0.00259 0.02434 0.00404
57 4ZZ -0.01735 0.00533 0.00266 0.00153 0.02121
58 4XY -0.00282 0.00636 0.01275 0.02259 -0.00132
59 4XZ -0.00210 0.00494 0.01092 -0.00108 0.02005
60 4YZ -0.00121 0.00285 -0.00108 0.01218 0.01158
51 52 53 54 55
51 3S 0.69250
52 3PX -0.06940 0.30649
53 3PY -0.04007 -0.05885 0.37444
54 3PZ -0.04298 -0.05776 -0.03335 0.38553
55 4XX 0.00477 0.02702 0.00018 0.00149 0.00371
56 4YY 0.00339 0.00120 0.01611 0.00251 0.00088
57 4ZZ -0.00001 0.00079 0.00045 0.01359 0.00082
58 4XY 0.00138 0.00801 0.01490 -0.00101 0.00139
59 4XZ -0.00086 0.00641 -0.00120 0.01290 0.00123
60 4YZ -0.00050 -0.00120 0.00780 0.00745 0.00035
56 57 58 59 60
56 4YY 0.00124
57 4ZZ 0.00053 0.00123
58 4XY 0.00107 0.00030 0.00128
59 4XZ 0.00038 0.00097 0.00043 0.00111
60 4YZ 0.00058 0.00056 0.00049 0.00051 0.00052
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07349
2 2S -0.03849 0.57487
3 2PX 0.00000 0.00000 0.34453
4 2PY 0.00000 0.00000 0.00000 0.34453
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63448
6 3S -0.04120 0.43789 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.05535 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.05535 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13545
10 4XX -0.00061 -0.00386 0.00000 0.00000 0.00000
11 4YY -0.00061 -0.00386 0.00000 0.00000 0.00000
12 4ZZ -0.00038 -0.01088 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 F 1S 0.00000 0.00004 0.00000 -0.00005 -0.00004
17 2S 0.00000 -0.00111 0.00000 0.00275 0.00132
18 2PX 0.00000 0.00000 0.00125 0.00000 0.00000
19 2PY -0.00004 0.00592 0.00000 0.02519 0.01088
20 2PZ 0.00000 0.00010 0.00000 0.00978 0.00084
21 3S 0.00128 -0.02462 0.00000 -0.01189 0.00323
22 3PX 0.00000 0.00000 0.00470 0.00000 0.00000
23 3PY -0.00093 0.01410 0.00000 0.04026 0.02691
24 3PZ 0.00036 -0.00265 0.00000 0.01979 -0.00419
25 4XX 0.00000 0.00007 0.00000 0.00028 0.00005
26 4YY -0.00023 0.00476 0.00000 0.00516 0.00447
27 4ZZ -0.00003 0.00095 0.00000 0.00149 -0.00002
28 4XY 0.00000 0.00000 0.00089 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00025 0.00000 0.00000
30 4YZ -0.00014 0.00227 0.00000 0.00278 -0.00002
31 3 F 1S 0.00000 0.00004 -0.00004 -0.00001 -0.00004
32 2S 0.00000 -0.00111 0.00206 0.00069 0.00132
33 2PX -0.00003 0.00444 0.01214 0.00706 0.00816
34 2PY -0.00001 0.00148 0.00706 0.00017 0.00272
35 2PZ 0.00000 0.00010 0.00733 0.00244 0.00084
36 3S 0.00128 -0.02462 -0.00892 -0.00297 0.00323
37 3PX -0.00070 0.01058 0.01711 0.01426 0.02019
38 3PY -0.00023 0.00353 0.01426 -0.00067 0.00673
39 3PZ 0.00036 -0.00265 0.01484 0.00495 -0.00419
40 4XX -0.00013 0.00292 0.00170 0.00202 0.00271
41 4YY -0.00002 0.00058 0.00128 0.00000 0.00050
42 4ZZ -0.00003 0.00095 0.00111 0.00037 -0.00002
43 4XY -0.00008 0.00132 0.00133 0.00001 0.00130
44 4XZ -0.00010 0.00170 0.00127 0.00088 -0.00002
45 4YZ -0.00003 0.00057 0.00088 0.00000 -0.00001
46 4 F 1S 0.00000 0.00004 -0.00004 -0.00001 -0.00004
47 2S 0.00000 -0.00111 0.00206 0.00069 0.00132
48 2PX -0.00003 0.00444 0.01214 0.00706 0.00816
49 2PY -0.00001 0.00148 0.00706 0.00017 0.00272
50 2PZ 0.00000 0.00010 0.00733 0.00244 0.00084
51 3S 0.00128 -0.02462 -0.00892 -0.00297 0.00323
52 3PX -0.00070 0.01058 0.01711 0.01426 0.02019
53 3PY -0.00023 0.00353 0.01426 -0.00067 0.00673
54 3PZ 0.00036 -0.00265 0.01484 0.00495 -0.00419
55 4XX -0.00013 0.00292 0.00170 0.00202 0.00271
56 4YY -0.00002 0.00058 0.00128 0.00000 0.00050
57 4ZZ -0.00003 0.00095 0.00111 0.00037 -0.00002
58 4XY -0.00008 0.00132 0.00133 0.00001 0.00130
59 4XZ -0.00010 0.00170 0.00127 0.00088 -0.00002
60 4YZ -0.00003 0.00057 0.00088 0.00000 -0.00001
6 7 8 9 10
6 3S 0.82156
7 3PX 0.00000 0.04713
8 3PY 0.00000 0.00000 0.04713
9 3PZ 0.00000 0.00000 0.00000 0.11527
10 4XX -0.01020 0.00000 0.00000 0.00000 0.00317
11 4YY -0.01020 0.00000 0.00000 0.00000 -0.00046
12 4ZZ -0.01865 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 F 1S 0.00145 0.00000 0.00048 0.00021 0.00000
17 2S -0.01811 0.00000 -0.00442 -0.00132 -0.00011
18 2PX 0.00000 0.00759 0.00000 0.00000 0.00000
19 2PY 0.00001 0.00000 0.00403 0.00793 -0.00032
20 2PZ -0.00843 0.00000 0.00922 -0.00097 -0.00002
21 3S -0.08074 0.00000 -0.02445 -0.00203 -0.00008
22 3PX 0.00000 0.01980 0.00000 0.00000 0.00000
23 3PY -0.01495 0.00000 0.00345 0.01673 -0.00232
24 3PZ -0.02943 0.00000 0.01650 -0.00532 -0.00008
25 4XX 0.00000 0.00000 0.00045 0.00007 -0.00001
26 4YY 0.00091 0.00000 0.00110 0.00222 -0.00017
27 4ZZ 0.00258 0.00000 0.00133 -0.00040 -0.00005
28 4XY 0.00000 0.00067 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00020 0.00000 0.00000 0.00000
30 4YZ 0.00084 0.00000 0.00029 0.00026 -0.00005
31 3 F 1S 0.00145 0.00036 0.00012 0.00021 -0.00004
32 2S -0.01811 -0.00331 -0.00110 -0.00132 0.00100
33 2PX 0.00001 0.00054 0.00438 0.00595 -0.00065
34 2PY 0.00000 0.00438 0.00232 0.00198 0.00189
35 2PZ -0.00843 0.00692 0.00231 -0.00097 0.00191
36 3S -0.08074 -0.01834 -0.00611 -0.00203 0.00208
37 3PX -0.01121 0.00006 0.00748 0.01255 -0.00106
38 3PY -0.00374 0.00748 0.00824 0.00418 0.00384
39 3PZ -0.02943 0.01237 0.00412 -0.00532 0.00384
40 4XX 0.00063 0.00021 0.00098 0.00155 0.00003
41 4YY 0.00017 0.00106 -0.00019 0.00048 0.00016
42 4ZZ 0.00258 0.00099 0.00033 -0.00040 0.00012
43 4XY 0.00011 0.00006 0.00010 0.00026 0.00010
44 4XZ 0.00063 0.00008 0.00019 0.00019 0.00010
45 4YZ 0.00021 0.00019 0.00003 0.00006 0.00009
46 4 F 1S 0.00145 0.00036 0.00012 0.00021 -0.00004
47 2S -0.01811 -0.00331 -0.00110 -0.00132 0.00100
48 2PX 0.00001 0.00054 0.00438 0.00595 -0.00065
49 2PY 0.00000 0.00438 0.00232 0.00198 0.00189
50 2PZ -0.00843 0.00692 0.00231 -0.00097 0.00191
51 3S -0.08074 -0.01834 -0.00611 -0.00203 0.00208
52 3PX -0.01121 0.00006 0.00748 0.01255 -0.00106
53 3PY -0.00374 0.00748 0.00824 0.00418 0.00384
54 3PZ -0.02943 0.01237 0.00412 -0.00532 0.00384
55 4XX 0.00063 0.00021 0.00098 0.00155 0.00003
56 4YY 0.00017 0.00106 -0.00019 0.00048 0.00016
57 4ZZ 0.00258 0.00099 0.00033 -0.00040 0.00012
58 4XY 0.00011 0.00006 0.00010 0.00026 0.00010
59 4XZ 0.00063 0.00008 0.00019 0.00019 0.00010
60 4YZ 0.00021 0.00019 0.00003 0.00006 0.00009
11 12 13 14 15
11 4YY 0.00317
12 4ZZ -0.00009 0.00366
13 4XY 0.00000 0.00000 0.00304
14 4XZ 0.00000 0.00000 0.00000 0.00359
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00359
16 2 F 1S -0.00008 0.00000 0.00000 0.00000 -0.00006
17 2S 0.00208 0.00004 0.00000 0.00000 0.00133
18 2PX 0.00000 0.00000 0.00188 0.00031 0.00000
19 2PY 0.00171 0.00105 0.00000 0.00000 0.00504
20 2PZ 0.00338 0.00001 0.00000 0.00000 -0.00007
21 3S 0.00327 0.00016 0.00000 0.00000 0.00052
22 3PX 0.00000 0.00000 0.00422 0.00065 0.00000
23 3PY 0.00272 0.00341 0.00000 0.00000 0.00376
24 3PZ 0.00599 -0.00036 0.00000 0.00000 0.00021
25 4XX 0.00004 0.00000 0.00000 0.00000 0.00004
26 4YY 0.00046 0.00030 0.00000 0.00000 0.00074
27 4ZZ 0.00029 -0.00004 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00018 0.00014 0.00000
29 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000
30 4YZ 0.00036 -0.00001 0.00000 0.00000 0.00002
31 3 F 1S 0.00000 0.00000 -0.00005 -0.00004 -0.00001
32 2S -0.00010 0.00004 0.00107 0.00100 0.00033
33 2PX 0.00022 0.00079 0.00195 0.00238 0.00148
34 2PY 0.00001 0.00026 -0.00014 0.00148 0.00001
35 2PZ 0.00021 0.00001 0.00123 -0.00006 -0.00002
36 3S 0.00040 0.00016 0.00071 0.00039 0.00013
37 3PX 0.00110 0.00256 0.00131 0.00154 0.00145
38 3PY -0.00085 0.00085 0.00027 0.00145 -0.00002
39 3PZ 0.00080 -0.00036 0.00127 0.00016 0.00005
40 4XX -0.00002 0.00018 0.00025 0.00024 0.00030
41 4YY -0.00003 0.00003 0.00000 0.00018 0.00000
42 4ZZ -0.00005 -0.00004 0.00017 0.00000 0.00000
43 4XY 0.00000 0.00009 0.00001 0.00020 0.00000
44 4XZ -0.00001 0.00000 0.00015 0.00001 0.00001
45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000
46 4 F 1S 0.00000 0.00000 -0.00005 -0.00004 -0.00001
47 2S -0.00010 0.00004 0.00107 0.00100 0.00033
48 2PX 0.00022 0.00079 0.00195 0.00238 0.00148
49 2PY 0.00001 0.00026 -0.00014 0.00148 0.00001
50 2PZ 0.00021 0.00001 0.00123 -0.00006 -0.00002
51 3S 0.00040 0.00016 0.00071 0.00039 0.00013
52 3PX 0.00110 0.00256 0.00131 0.00154 0.00145
53 3PY -0.00085 0.00085 0.00027 0.00145 -0.00002
54 3PZ 0.00080 -0.00036 0.00127 0.00016 0.00005
55 4XX -0.00002 0.00018 0.00025 0.00024 0.00030
56 4YY -0.00003 0.00003 0.00000 0.00018 0.00000
57 4ZZ -0.00005 -0.00004 0.00017 0.00000 0.00000
58 4XY 0.00000 0.00009 0.00001 0.00020 0.00000
59 4XZ -0.00001 0.00000 0.00015 0.00001 0.00001
60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000
16 17 18 19 20
16 2 F 1S 2.08810
17 2S -0.05263 0.56738
18 2PX 0.00000 0.00000 0.89611
19 2PY 0.00000 0.00000 0.00000 0.64497
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.85077
21 3S -0.04253 0.45717 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.30198 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.20793 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.28522
25 4XX -0.00039 0.00191 0.00000 0.00000 0.00000
26 4YY -0.00052 0.00760 0.00000 0.00000 0.00000
27 4ZZ -0.00040 0.00238 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.00001 -0.00002 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 3S -0.00001 0.00018 -0.00022 -0.00022 0.00000
37 3PX -0.00001 0.00012 -0.00021 -0.00076 0.00000
38 3PY 0.00001 -0.00054 -0.00106 -0.00224 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016
40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000
41 4YY 0.00000 -0.00001 0.00000 0.00001 0.00000
42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 2PY 0.00000 0.00000 -0.00001 -0.00002 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00001 0.00018 -0.00022 -0.00022 0.00000
52 3PX -0.00001 0.00012 -0.00021 -0.00076 0.00000
53 3PY 0.00001 -0.00054 -0.00106 -0.00224 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016
55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000
56 4YY 0.00000 -0.00001 0.00000 0.00001 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.69250
22 3PX 0.00000 0.40842
23 3PY 0.00000 0.00000 0.27251
24 3PZ 0.00000 0.00000 0.00000 0.38553
25 4XX 0.00192 0.00000 0.00000 0.00000 0.00024
26 4YY 0.00387 0.00000 0.00000 0.00000 0.00021
27 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00013
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000
32 2S 0.00018 -0.00033 -0.00009 0.00000 0.00000
33 2PX 0.00000 -0.00017 -0.00068 0.00000 0.00000
34 2PY -0.00044 -0.00098 -0.00243 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00016 0.00000
36 3S 0.00386 -0.00153 -0.00007 0.00000 -0.00006
37 3PX 0.00073 -0.00064 -0.00360 0.00000 -0.00001
38 3PY -0.00233 -0.00499 -0.01126 0.00000 0.00001
39 3PZ 0.00000 0.00000 0.00000 0.00199 0.00000
40 4XX -0.00008 -0.00011 -0.00012 0.00000 0.00000
41 4YY -0.00023 0.00002 0.00018 0.00000 0.00000
42 4ZZ -0.00004 -0.00009 -0.00006 0.00000 0.00000
43 4XY -0.00010 -0.00005 0.00012 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000
46 4 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000
47 2S 0.00018 -0.00033 -0.00009 0.00000 0.00000
48 2PX 0.00000 -0.00017 -0.00068 0.00000 0.00000
49 2PY -0.00044 -0.00098 -0.00243 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00016 0.00000
51 3S 0.00386 -0.00153 -0.00007 0.00000 -0.00006
52 3PX 0.00073 -0.00064 -0.00360 0.00000 -0.00001
53 3PY -0.00233 -0.00499 -0.01126 0.00000 0.00001
54 3PZ 0.00000 0.00000 0.00000 0.00199 0.00000
55 4XX -0.00008 -0.00011 -0.00012 0.00000 0.00000
56 4YY -0.00023 0.00002 0.00018 0.00000 0.00000
57 4ZZ -0.00004 -0.00009 -0.00006 0.00000 0.00000
58 4XY -0.00010 -0.00005 0.00012 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000
26 27 28 29 30
26 4YY 0.00518
27 4ZZ 0.00032 0.00123
28 4XY 0.00000 0.00000 0.00096
29 4XZ 0.00000 0.00000 0.00000 0.00023
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141
31 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S -0.00001 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00001 0.00000 0.00001 0.00000 0.00000
34 2PY -0.00003 0.00000 0.00002 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 3S -0.00027 -0.00004 -0.00008 0.00000 0.00000
37 3PX 0.00021 0.00002 0.00004 0.00000 0.00000
38 3PY -0.00044 -0.00017 0.00023 0.00000 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00003 0.00004
40 4XX 0.00002 0.00000 0.00000 0.00000 0.00000
41 4YY 0.00002 0.00000 0.00001 0.00000 0.00000
42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 4XY 0.00003 0.00000 0.00001 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S -0.00001 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00001 0.00000 0.00001 0.00000 0.00000
49 2PY -0.00003 0.00000 0.00002 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00027 -0.00004 -0.00008 0.00000 0.00000
52 3PX 0.00021 0.00002 0.00004 0.00000 0.00000
53 3PY -0.00044 -0.00017 0.00023 0.00000 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00003 0.00004
55 4XX 0.00002 0.00000 0.00000 0.00000 0.00000
56 4YY 0.00002 0.00000 0.00001 0.00000 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00003 0.00000 0.00001 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3 F 1S 2.08810
32 2S -0.05263 0.56738
33 2PX 0.00000 0.00000 0.70775
34 2PY 0.00000 0.00000 0.00000 0.83332
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.85077
36 3S -0.04253 0.45717 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.23144 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.27847 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.28522
40 4XX -0.00049 0.00618 0.00000 0.00000 0.00000
41 4YY -0.00043 0.00334 0.00000 0.00000 0.00000
42 4ZZ -0.00040 0.00238 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000
49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00001 0.00018 -0.00044 0.00000 0.00000
52 3PX 0.00001 -0.00042 -0.00428 0.00000 0.00000
53 3PY 0.00000 0.00000 0.00000 0.00002 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016
55 4XX 0.00000 -0.00001 0.00001 0.00000 0.00000
56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 3S 0.69250
37 3PX 0.00000 0.30649
38 3PY 0.00000 0.00000 0.37444
39 3PZ 0.00000 0.00000 0.00000 0.38553
40 4XX 0.00338 0.00000 0.00000 0.00000 0.00371
41 4YY 0.00240 0.00000 0.00000 0.00000 0.00029
42 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00027
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000
47 2S 0.00018 -0.00042 0.00000 0.00000 -0.00001
48 2PX -0.00044 -0.00428 0.00000 0.00000 0.00001
49 2PY 0.00000 0.00000 0.00002 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00016 0.00000
51 3S 0.00386 -0.00160 0.00000 0.00000 -0.00039
52 3PX -0.00160 -0.02086 0.00000 0.00000 0.00007
53 3PY 0.00000 0.00000 0.00037 0.00000 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00199 0.00000
55 4XX -0.00039 0.00007 0.00000 0.00000 0.00007
56 4YY -0.00002 -0.00012 0.00000 0.00000 0.00000
57 4ZZ -0.00004 -0.00015 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00008 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4YY 0.00124
42 4ZZ 0.00018 0.00123
43 4XY 0.00000 0.00000 0.00128
44 4XZ 0.00000 0.00000 0.00000 0.00111
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00002 -0.00004 0.00000 0.00000 0.00000
52 3PX -0.00012 -0.00015 0.00000 0.00000 0.00000
53 3PY 0.00000 0.00000 0.00008 0.00000 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000
55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 4 F 1S 2.08810
47 2S -0.05263 0.56738
48 2PX 0.00000 0.00000 0.70775
49 2PY 0.00000 0.00000 0.00000 0.83332
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.85077
51 3S -0.04253 0.45717 0.00000 0.00000 0.00000
52 3PX 0.00000 0.00000 0.23144 0.00000 0.00000
53 3PY 0.00000 0.00000 0.00000 0.27847 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00000 0.28522
55 4XX -0.00049 0.00618 0.00000 0.00000 0.00000
56 4YY -0.00043 0.00334 0.00000 0.00000 0.00000
57 4ZZ -0.00040 0.00238 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.69250
52 3PX 0.00000 0.30649
53 3PY 0.00000 0.00000 0.37444
54 3PZ 0.00000 0.00000 0.00000 0.38553
55 4XX 0.00338 0.00000 0.00000 0.00000 0.00371
56 4YY 0.00240 0.00000 0.00000 0.00000 0.00029
57 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00027
58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 4YY 0.00124
57 4ZZ 0.00018 0.00123
58 4XY 0.00000 0.00000 0.00128
59 4XZ 0.00000 0.00000 0.00000 0.00111
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052
Gross orbital populations:
1
1 1 N 1S 1.99304
2 2S 0.95519
3 2PX 0.55380
4 2PY 0.55380
5 2PZ 0.90017
6 3S 0.74156
7 3PX 0.15685
8 3PY 0.15685
9 3PZ 0.30287
10 4XX 0.01156
11 4YY 0.01156
12 4ZZ -0.01275
13 4XY 0.02575
14 4XZ 0.02257
15 4YZ 0.02257
16 2 F 1S 1.99357
17 2S 0.96577
18 2PX 1.20611
19 2PY 0.90788
20 2PZ 1.15014
21 3S 0.98063
22 3PX 0.72205
23 3PY 0.53757
24 3PZ 0.67599
25 4XX 0.00488
26 4YY 0.03545
27 4ZZ 0.00936
28 4XY 0.00330
29 4XZ 0.00076
30 4YZ 0.00808
31 3 F 1S 1.99357
32 2S 0.96577
33 2PX 0.98244
34 2PY 1.13155
35 2PZ 1.15014
36 3S 0.98063
37 3PX 0.58369
38 3PY 0.67593
39 3PZ 0.67599
40 4XX 0.02636
41 4YY 0.01108
42 4ZZ 0.00936
43 4XY 0.00619
44 4XZ 0.00625
45 4YZ 0.00259
46 4 F 1S 1.99357
47 2S 0.96577
48 2PX 0.98244
49 2PY 1.13155
50 2PZ 1.15014
51 3S 0.98063
52 3PX 0.58369
53 3PY 0.67593
54 3PZ 0.67599
55 4XX 0.02636
56 4YY 0.01108
57 4ZZ 0.00936
58 4XY 0.00619
59 4XZ 0.00625
60 4YZ 0.00259
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.112141 0.094409 0.094409 0.094409
2 F 0.094409 9.163843 -0.028354 -0.028354
3 F 0.094409 -0.028354 9.163843 -0.028354
4 F 0.094409 -0.028354 -0.028354 9.163843
Mulliken charges:
1
1 N 0.604633
2 F -0.201544
3 F -0.201544
4 F -0.201544
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.604633
2 F -0.201544
3 F -0.201544
4 F -0.201544
Electronic spatial extent (au): <R**2>= 199.4534
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0961 Tot= 0.0961
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.5693 YY= -19.5693 ZZ= -19.5066
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0209 YY= -0.0209 ZZ= 0.0418
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.2788 ZZZ= -3.4924 XYY= 0.0000
XXY= 0.2788 XXZ= -0.8978 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.8978 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -73.5987 YYYY= -73.5987 ZZZZ= -21.6661 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5598 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -24.5329 XXZZ= -15.4707 YYZZ= -15.4707
XXYZ= 0.5598 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.321106623927D+02 E-N=-1.106006394061D+03 KE= 3.517123087528D+02
Symmetry A' KE= 2.435528843584D+02
Symmetry A" KE= 1.081594243944D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (E)--O -24.765703 37.085043
2 (E)--O -24.765703 37.085043
3 (A1)--O -24.765703 37.089171
4 (A1)--O -14.627122 21.978839
5 (A1)--O -1.358698 3.108245
6 (E)--O -1.233413 3.871942
7 (E)--O -1.233413 3.871942
8 (A1)--O -0.818740 3.467690
9 (E)--O -0.619813 2.871745
10 (E)--O -0.619813 2.871745
11 (A1)--O -0.571019 2.426832
12 (E)--O -0.479390 3.189582
13 (E)--O -0.479390 3.189582
14 (E)--O -0.435898 3.480358
15 (E)--O -0.435898 3.480358
16 (A2)--O -0.422239 3.581043
17 (A1)--O -0.351619 3.206995
18 (E)--V 0.019474 3.656590
19 (E)--V 0.019474 3.656590
20 (A1)--V 0.022632 4.554406
21 (E)--V 0.583044 2.295721
22 (E)--V 0.583044 2.295721
23 (A1)--V 0.616767 2.251818
24 (A1)--V 0.669851 2.257500
25 (E)--V 1.017033 4.111651
26 (E)--V 1.017033 4.111651
27 (E)--V 1.043691 3.360767
28 (E)--V 1.043691 3.360767
29 (A1)--V 1.055677 4.069829
30 (A1)--V 1.227265 4.109661
31 (A2)--V 1.303972 4.393285
32 (E)--V 1.310771 4.249826
33 (E)--V 1.310771 4.249826
34 (E)--V 1.359933 2.724675
35 (E)--V 1.359933 2.724675
36 (A1)--V 1.415452 2.858515
37 (E)--V 1.531406 3.338522
38 (E)--V 1.531406 3.338522
39 (A1)--V 1.756877 2.813087
40 (A2)--V 1.816019 2.857814
41 (E)--V 1.820572 2.935317
42 (E)--V 1.820572 2.935317
43 (E)--V 1.843517 2.927443
44 (E)--V 1.843517 2.927443
45 (E)--V 2.073028 3.666604
46 (E)--V 2.073028 3.666604
47 (A2)--V 2.086025 3.474222
48 (E)--V 2.106185 4.472331
49 (E)--V 2.106185 4.472331
50 (A1)--V 2.128147 3.758474
51 (E)--V 2.572897 3.883467
52 (E)--V 2.572897 3.883467
53 (A1)--V 2.610444 4.217714
54 (E)--V 2.947068 5.438882
55 (E)--V 2.947068 5.438882
56 (A1)--V 2.995178 7.307610
57 (A1)--V 3.547589 7.873908
58 (E)--V 3.962711 11.081630
59 (E)--V 3.962711 11.081630
60 (A1)--V 5.043823 13.613548
Total kinetic energy from orbitals= 3.517123087528D+02
******************************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: NF3 optimisation
Storage needed: 11124 in NPA, 14611 in NBO ( 805306256 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 N 1 S Cor( 1S) 1.99996 -14.56100
2 N 1 S Val( 2S) 1.60464 -0.73374
3 N 1 S Ryd( 3S) 0.01022 1.60424
4 N 1 S Ryd( 4S) 0.00013 4.00792
5 N 1 px Val( 2p) 0.69991 -0.27084
6 N 1 px Ryd( 3p) 0.00846 0.70175
7 N 1 py Val( 2p) 0.69991 -0.27084
8 N 1 py Ryd( 3p) 0.00846 0.70175
9 N 1 pz Val( 2p) 1.28813 -0.32367
10 N 1 pz Ryd( 3p) 0.00468 0.70288
11 N 1 dxy Ryd( 3d) 0.00299 2.17120
12 N 1 dxz Ryd( 3d) 0.00340 2.21265
13 N 1 dyz Ryd( 3d) 0.00340 2.21265
14 N 1 dx2y2 Ryd( 3d) 0.00299 2.17120
15 N 1 dz2 Ryd( 3d) 0.00262 2.04388
16 F 2 S Cor( 1S) 1.99996 -24.55562 17 F 2 S Val( 2S) 1.89757 -1.31498 18 F 2 S Ryd( 3S) 0.00211 1.53605 19 F 2 S Ryd( 4S) 0.00019 3.36193 20 F 2 px Val( 2p) 1.94025 -0.45067 21 F 2 px Ryd( 3p) 0.00026 1.22898 22 F 2 py Val( 2p) 1.51917 -0.44272 23 F 2 py Ryd( 3p) 0.00054 1.51553 24 F 2 pz Val( 2p) 1.85431 -0.44692 25 F 2 pz Ryd( 3p) 0.00041 1.27118 26 F 2 dxy Ryd( 3d) 0.00127 1.96853 27 F 2 dxz Ryd( 3d) 0.00025 1.89012 28 F 2 dyz Ryd( 3d) 0.00162 2.20745 29 F 2 dx2y2 Ryd( 3d) 0.00135 2.37406 30 F 2 dz2 Ryd( 3d) 0.00076 1.96534
31 F 3 S Cor( 1S) 1.99996 -24.55562 32 F 3 S Val( 2S) 1.89757 -1.31498 33 F 3 S Ryd( 3S) 0.00211 1.53605 34 F 3 S Ryd( 4S) 0.00019 3.36193 35 F 3 px Val( 2p) 1.62444 -0.44471 36 F 3 px Ryd( 3p) 0.00047 1.44389 37 F 3 py Val( 2p) 1.83498 -0.44868 38 F 3 py Ryd( 3p) 0.00033 1.30062 39 F 3 pz Val( 2p) 1.85431 -0.44692 40 F 3 pz Ryd( 3p) 0.00041 1.27118 41 F 3 dxy Ryd( 3d) 0.00133 2.27268 42 F 3 dxz Ryd( 3d) 0.00128 2.12812 43 F 3 dyz Ryd( 3d) 0.00060 1.96945 44 F 3 dx2y2 Ryd( 3d) 0.00129 2.06991 45 F 3 dz2 Ryd( 3d) 0.00076 1.96534
46 F 4 S Cor( 1S) 1.99996 -24.55562 47 F 4 S Val( 2S) 1.89757 -1.31498 48 F 4 S Ryd( 3S) 0.00211 1.53605 49 F 4 S Ryd( 4S) 0.00019 3.36193 50 F 4 px Val( 2p) 1.62444 -0.44471 51 F 4 px Ryd( 3p) 0.00047 1.44389 52 F 4 py Val( 2p) 1.83498 -0.44868 53 F 4 py Ryd( 3p) 0.00033 1.30062 54 F 4 pz Val( 2p) 1.85431 -0.44692 55 F 4 pz Ryd( 3p) 0.00041 1.27118 56 F 4 dxy Ryd( 3d) 0.00133 2.27268 57 F 4 dxz Ryd( 3d) 0.00128 2.12812 58 F 4 dyz Ryd( 3d) 0.00060 1.96945 59 F 4 dx2y2 Ryd( 3d) 0.00129 2.06991 60 F 4 dz2 Ryd( 3d) 0.00076 1.96534
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 0.66012 1.99996 4.29259 0.04733 6.33988
F 2 -0.22004 1.99996 7.21130 0.00877 9.22004
F 3 -0.22004 1.99996 7.21130 0.00877 9.22004
F 4 -0.22004 1.99996 7.21130 0.00877 9.22004
=======================================================================
* Total * 0.00000 7.99984 25.92650 0.07366 34.00000
Natural Population -------------------------------------------------------- Core 7.99984 ( 99.9980% of 8) Valence 25.92650 ( 99.7173% of 26) Natural Minimal Basis 33.92634 ( 99.7834% of 34) Natural Rydberg Basis 0.07366 ( 0.2166% of 34) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
N 1 [core]2S( 1.60)2p( 2.69)3S( 0.01)3p( 0.02)3d( 0.02)
F 2 [core]2S( 1.90)2p( 5.31)3d( 0.01)
F 3 [core]2S( 1.90)2p( 5.31)3d( 0.01)
F 4 [core]2S( 1.90)2p( 5.31)3d( 0.01)
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 33.66864 0.33136 4 3 0 10 0 0 0.07
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 7.99984 ( 99.998% of 8) Valence Lewis 25.66880 ( 98.726% of 26) ================== ============================ Total Lewis 33.66864 ( 99.025% of 34) ----------------------------------------------------- Valence non-Lewis 0.28978 ( 0.852% of 34) Rydberg non-Lewis 0.04159 ( 0.122% of 34) ================== ============================ Total non-Lewis 0.33136 ( 0.975% of 34) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99187) BD ( 1) N 1 - F 2
( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
-0.0001 -0.3452 0.0515 -0.0012 0.0000
0.0000 -0.8129 -0.0474 0.4599 -0.0010
0.0000 0.0000 0.0506 0.0312 -0.0041
( 64.47%) 0.8030* F 2 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 -0.3797 0.0281 -0.0012 0.0000
0.0000 0.8282 -0.0066 -0.4092 0.0006
0.0000 0.0000 0.0247 0.0289 0.0117
2. (1.99187) BD ( 1) N 1 - F 3
( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
0.0001 0.3452 -0.0515 0.0012 0.7040
0.0410 -0.4065 -0.0237 -0.4599 0.0010
-0.0271 -0.0438 0.0253 0.0156 0.0041
( 64.47%) 0.8030* F 3 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 0.3797 -0.0281 0.0012 -0.7172
0.0057 0.4141 -0.0033 0.4092 -0.0006
-0.0250 -0.0214 0.0123 0.0144 -0.0117
3. (1.99187) BD ( 1) N 1 - F 4
( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
-0.0001 -0.3452 0.0515 -0.0012 0.7040
0.0410 0.4065 0.0237 0.4599 -0.0010
-0.0271 -0.0438 -0.0253 -0.0156 -0.0041
( 64.47%) 0.8030* F 4 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 -0.3797 0.0281 -0.0012 -0.7172
0.0057 -0.4141 0.0033 -0.4092 0.0006
-0.0250 -0.0214 -0.0123 -0.0144 0.0117
4. (1.99996) 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. (1.99996) CR ( 1) F 2 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0000 0.0001 0.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
6. (1.99996) CR ( 1) F 3 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0001
0.0000 0.0000 0.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
7. (1.99996) CR ( 1) F 4 s(100.00%)
1.0000 0.0001 0.0000 0.0000 -0.0001
0.0000 0.0000 0.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
8. (1.99876) LP ( 1) N 1 s( 64.13%)p 0.56( 35.84%)d 0.00( 0.03%)
0.0000 0.8004 0.0270 -0.0003 0.0000
0.0000 0.0000 0.0000 0.5976 -0.0350
0.0000 0.0000 0.0000 0.0000 -0.0172
9. (1.99637) LP ( 1) F 2 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%)
-0.0001 0.9142 0.0072 -0.0007 0.0000
0.0000 0.2693 -0.0036 -0.3027 0.0011
0.0000 0.0000 0.0030 -0.0006 -0.0023
10. (1.96028) LP ( 2) F 2 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%)
-0.0001 0.1407 -0.0043 -0.0001 0.0000
0.0000 0.4896 0.0032 0.8602 0.0010
0.0000 0.0000 -0.0142 0.0106 0.0149
11. (1.94149) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.0000 0.0000 0.0000 0.0000 0.9997
0.0009 0.0000 0.0000 0.0000 0.0000
-0.0228 0.0108 0.0000 0.0000 0.0000
12. (1.99637) LP ( 1) F 3 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%)
-0.0001 0.9142 0.0072 -0.0007 0.2332
-0.0032 -0.1346 0.0018 -0.3027 0.0011
-0.0005 0.0026 -0.0015 0.0003 -0.0023
13. (1.96028) LP ( 2) F 3 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%)
-0.0001 0.1407 -0.0043 -0.0001 0.4240
0.0028 -0.2448 -0.0016 0.8602 0.0010
0.0092 -0.0123 0.0071 -0.0053 0.0149
14. (1.94149) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.0000 0.0000 0.0000 0.0000 0.4998
0.0005 0.8657 0.0008 0.0000 0.0000
-0.0114 0.0054 0.0094 -0.0197 0.0000
15. (1.99637) LP ( 1) F 4 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%)
-0.0001 0.9142 0.0072 -0.0007 -0.2332
0.0032 -0.1346 0.0018 -0.3027 0.0011
0.0005 -0.0026 -0.0015 0.0003 -0.0023
16. (1.96028) LP ( 2) F 4 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%)
-0.0001 0.1407 -0.0043 -0.0001 -0.4240
-0.0028 -0.2448 -0.0016 0.8602 0.0010
-0.0092 0.0123 0.0071 -0.0053 0.0149
17. (1.94149) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.0000 0.0000 0.0000 0.0000 -0.4998
-0.0005 0.8657 0.0008 0.0000 0.0000
0.0114 -0.0054 0.0094 -0.0197 0.0000
18. (0.00911) RY*( 1) N 1 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%)
0.0000 0.0000 0.0000 0.0000 -0.0739
0.9352 0.0000 0.0000 0.0000 0.0000
-0.3287 -0.1094 0.0000 0.0000 0.0000
19. (0.00911) RY*( 2) N 1 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0739 0.9352 0.0000 0.0000
0.0000 0.0000 -0.1094 -0.3287 0.0000
20. (0.00566) RY*( 3) N 1 s( 54.10%)p 0.49( 26.41%)d 0.36( 19.48%)
0.0000 0.0415 0.7340 0.0242 0.0000
0.0000 0.0000 0.0000 -0.0460 0.5119
0.0000 0.0000 0.0000 0.0000 0.4414
21. (0.00247) RY*( 4) N 1 s( 0.00%)p 1.00( 5.45%)d17.34( 94.55%)
0.0000 0.0000 0.0000 0.0000 -0.0128
0.2332 0.0000 0.0000 0.0000 0.0000
0.8332 -0.5013 0.0000 0.0000 0.0000
22. (0.00247) RY*( 5) N 1 s( 0.00%)p 1.00( 5.45%)d17.34( 94.55%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0128 0.2332 0.0000 0.0000
0.0000 0.0000 -0.5013 0.8332 0.0000
23. (0.00163) RY*( 6) N 1 s( 8.37%)p 5.35( 44.76%)d 5.60( 46.87%)
0.0000 0.0092 -0.0640 0.2819 0.0000
0.0000 0.0000 0.0000 0.0102 0.6690
0.0000 0.0000 0.0000 0.0000 -0.6846
24. (0.00052) RY*( 7) N 1 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%)
0.0000 0.0000 0.0000 0.0000 0.0552
0.2603 0.0000 0.0000 0.0000 0.0000
0.4431 0.8561 0.0000 0.0000 0.0000
25. (0.00052) RY*( 8) N 1 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0552 0.2603 0.0000 0.0000
0.0000 0.0000 0.8561 0.4431 0.0000
26. (0.00000) RY*( 9) N 1 s( 46.72%)p 0.61( 28.37%)d 0.53( 24.91%)
27. (0.00000) RY*(10) N 1 s( 90.13%)p 0.01( 1.17%)d 0.10( 8.70%)
28. (0.00194) RY*( 1) F 2 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%)
0.0000 0.0022 0.7960 0.0586 0.0000
0.0000 -0.0204 -0.4936 0.0089 -0.0307
0.0000 0.0000 -0.2752 0.0094 0.2052
29. (0.00060) RY*( 2) F 2 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%)
0.0000 0.0002 0.0819 0.5219 0.0000
0.0000 -0.0014 -0.0117 0.0061 0.8185
0.0000 0.0000 0.1691 -0.0367 -0.1444
30. (0.00033) RY*( 3) F 2 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%)
0.0000 0.0000 0.0000 0.0000 0.0157
-0.7102 0.0000 0.0000 0.0000 0.0000
0.6992 0.0806 0.0000 0.0000 0.0000
31. (0.00022) RY*( 4) F 2 s( 0.00%)p 1.00( 41.46%)d 1.41( 58.54%)
0.0000 0.0000 0.0000 0.0000 0.0187
0.6436 0.0000 0.0000 0.0000 0.0000
0.6911 -0.3284 0.0000 0.0000 0.0000
32. (0.00021) RY*( 5) F 2 s( 11.50%)p 0.41( 4.76%)d 7.28( 83.75%)
0.0000 0.0083 0.2865 -0.1812 0.0000
0.0000 -0.0174 -0.1603 0.0286 -0.1440
0.0000 0.0000 0.7793 0.2046 -0.4340
33. (0.00006) RY*( 6) F 2 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%)
34. (0.00001) RY*( 7) F 2 s( 26.79%)p 0.22( 6.01%)d 2.51( 67.19%)
35. (0.00000) RY*( 8) F 2 s( 35.85%)p 0.60( 21.46%)d 1.19( 42.69%)
36. (0.00000) RY*( 9) F 2 s( 24.38%)p 2.80( 68.23%)d 0.30( 7.39%)
37. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 8.15%)d11.27( 91.85%)
38. (0.00194) RY*( 1) F 3 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%)
0.0000 0.0022 0.7960 0.0586 -0.0177
-0.4275 0.0102 0.2468 0.0089 -0.0307
0.0082 -0.2383 0.1376 -0.0047 0.2052
39. (0.00060) RY*( 2) F 3 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%)
0.0000 0.0002 0.0819 0.5219 -0.0012
-0.0101 0.0007 0.0059 0.0061 0.8185
-0.0318 0.1464 -0.0845 0.0183 -0.1444
40. (0.00033) RY*( 3) F 3 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%)
0.0000 0.0000 0.0000 0.0000 -0.0079
0.3551 -0.0136 0.6150 0.0000 0.0000
-0.3496 -0.0403 -0.0698 -0.6056 0.0000
41. (0.00021) RY*( 4) F 3 s( 11.31%)p 0.47( 5.36%)d 7.37( 83.33%)
0.0000 0.0082 0.2841 -0.1797 -0.0138
-0.0966 0.0107 0.1507 0.0283 -0.1429
0.2199 0.6483 -0.4228 -0.0250 -0.4304
42. (0.00022) RY*( 5) F 3 s( 0.19%)p99.99( 40.86%)d99.99( 58.96%)
0.0000 0.0011 0.0366 -0.0232 -0.0112
-0.3369 -0.0149 -0.5426 0.0037 -0.0184
-0.3201 0.2491 0.2323 -0.6066 -0.0555
43. (0.00006) RY*( 6) F 3 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%)
44. (0.00001) RY*( 7) F 3 s( 61.40%)p 0.45( 27.72%)d 0.18( 10.88%)
45. (0.00000) RY*( 8) F 3 s( 0.11%)p74.69( 8.44%)d99.99( 91.45%)
46. (0.00000) RY*( 9) F 3 s( 25.37%)p 2.56( 64.84%)d 0.39( 9.79%)
47. (0.00001) RY*(10) F 3 s( 0.14%)p20.65( 2.86%)d99.99( 97.01%)
48. (0.00194) RY*( 1) F 4 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%)
0.0000 0.0022 0.7960 0.0586 0.0177
0.4275 0.0102 0.2468 0.0089 -0.0307
-0.0082 0.2383 0.1376 -0.0047 0.2052
49. (0.00060) RY*( 2) F 4 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%)
0.0000 0.0002 0.0819 0.5219 0.0012
0.0101 0.0007 0.0059 0.0061 0.8185
0.0318 -0.1464 -0.0845 0.0183 -0.1444
50. (0.00033) RY*( 3) F 4 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%)
0.0000 0.0000 0.0000 0.0000 0.0079
-0.3551 -0.0136 0.6150 0.0000 0.0000
0.3496 0.0403 -0.0698 -0.6056 0.0000
51. (0.00021) RY*( 4) F 4 s( 11.31%)p 0.47( 5.36%)d 7.37( 83.33%)
0.0000 0.0082 0.2841 -0.1797 0.0138
0.0966 0.0107 0.1507 0.0283 -0.1429
-0.2199 -0.6483 -0.4228 -0.0250 -0.4304
52. (0.00022) RY*( 5) F 4 s( 0.19%)p99.99( 40.86%)d99.99( 58.96%)
0.0000 0.0011 0.0366 -0.0232 0.0112
0.3369 -0.0149 -0.5426 0.0037 -0.0184
0.3201 -0.2491 0.2323 -0.6066 -0.0555
53. (0.00006) RY*( 6) F 4 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%)
54. (0.00001) RY*( 7) F 4 s( 61.40%)p 0.45( 27.72%)d 0.18( 10.88%)
55. (0.00000) RY*( 8) F 4 s( 0.11%)p74.69( 8.44%)d99.99( 91.45%)
56. (0.00000) RY*( 9) F 4 s( 25.37%)p 2.56( 64.84%)d 0.39( 9.79%)
57. (0.00001) RY*(10) F 4 s( 0.14%)p20.65( 2.86%)d99.99( 97.01%)
58. (0.09659) BD*( 1) N 1 - F 2
( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
-0.0001 -0.3452 0.0515 -0.0012 0.0000
0.0000 -0.8129 -0.0474 0.4599 -0.0010
0.0000 0.0000 0.0506 0.0312 -0.0041
( 35.53%) -0.5960* F 2 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 -0.3797 0.0281 -0.0012 0.0000
0.0000 0.8282 -0.0066 -0.4092 0.0006
0.0000 0.0000 0.0247 0.0289 0.0117
59. (0.09659) BD*( 1) N 1 - F 3
( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
0.0001 0.3452 -0.0515 0.0012 0.7040
0.0410 -0.4065 -0.0237 -0.4599 0.0010
-0.0271 -0.0438 0.0253 0.0156 0.0041
( 35.53%) -0.5960* F 3 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 0.3797 -0.0281 0.0012 -0.7172
0.0057 0.4141 -0.0033 0.4092 -0.0006
-0.0250 -0.0214 0.0123 0.0144 -0.0117
60. (0.09659) BD*( 1) N 1 - F 4
( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
-0.0001 -0.3452 0.0515 -0.0012 0.7040
0.0410 0.4065 0.0237 0.4599 -0.0010
-0.0271 -0.0438 -0.0253 -0.0156 -0.0041
( 35.53%) -0.5960* F 4 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 -0.3797 0.0281 -0.0012 -0.7172
0.0057 -0.4141 0.0033 -0.4092 0.0006
-0.0250 -0.0214 -0.0123 -0.0144 0.0117
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 - F 2 116.3 90.0 118.1 90.0 1.7 -- -- --
2. BD ( 1) N 1 - F 3 116.3 330.0 118.1 330.0 1.7 -- -- --
3. BD ( 1) N 1 - F 4 116.3 210.0 118.1 210.0 1.7 -- -- --
8. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- --
10. LP ( 2) F 2 -- -- 29.8 90.0 -- -- -- --
11. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- --
13. LP ( 2) F 3 -- -- 29.8 330.0 -- -- -- --
14. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- --
16. LP ( 2) F 4 -- -- 29.8 210.0 -- -- -- --
17. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- --
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 - F 2 / 19. RY*( 2) N 1 0.52 1.82 0.027 1. BD ( 1) N 1 - F 2 / 38. RY*( 1) F 3 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 48. RY*( 1) F 4 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 1. BD ( 1) N 1 - F 2 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 28. RY*( 1) F 2 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 48. RY*( 1) F 4 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 28. RY*( 1) F 2 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 38. RY*( 1) F 3 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 5. CR ( 1) F 2 / 19. RY*( 2) N 1 1.27 25.46 0.161 6. CR ( 1) F 3 / 18. RY*( 1) N 1 0.95 25.46 0.139 7. CR ( 1) F 4 / 18. RY*( 1) N 1 0.95 25.46 0.139 9. LP ( 1) F 2 / 19. RY*( 2) N 1 2.82 2.09 0.069 9. LP ( 1) F 2 / 20. RY*( 3) N 1 1.01 2.61 0.046 10. LP ( 2) F 2 / 20. RY*( 3) N 1 0.51 1.90 0.028 10. LP ( 2) F 2 / 22. RY*( 5) N 1 0.87 2.38 0.041 10. LP ( 2) F 2 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 10. LP ( 2) F 2 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 11. LP ( 3) F 2 / 18. RY*( 1) N 1 1.05 1.36 0.034 11. LP ( 3) F 2 / 21. RY*( 4) N 1 1.29 2.37 0.050 11. LP ( 3) F 2 / 59. BD*( 1) N 1 - F 3 7.71 0.50 0.056 11. LP ( 3) F 2 / 60. BD*( 1) N 1 - F 4 7.71 0.50 0.056 12. LP ( 1) F 3 / 18. RY*( 1) N 1 2.12 2.09 0.059 12. LP ( 1) F 3 / 19. RY*( 2) N 1 0.71 2.09 0.034 12. LP ( 1) F 3 / 20. RY*( 3) N 1 1.01 2.61 0.046 13. LP ( 2) F 3 / 20. RY*( 3) N 1 0.51 1.90 0.028 13. LP ( 2) F 3 / 21. RY*( 4) N 1 0.65 2.38 0.035 13. LP ( 2) F 3 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 13. LP ( 2) F 3 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 14. LP ( 3) F 3 / 19. RY*( 2) N 1 0.78 1.36 0.029 14. LP ( 3) F 3 / 22. RY*( 5) N 1 0.97 2.37 0.043 14. LP ( 3) F 3 / 58. BD*( 1) N 1 - F 2 7.71 0.50 0.056 14. LP ( 3) F 3 / 60. BD*( 1) N 1 - F 4 7.71 0.50 0.056 15. LP ( 1) F 4 / 18. RY*( 1) N 1 2.12 2.09 0.059 15. LP ( 1) F 4 / 19. RY*( 2) N 1 0.71 2.09 0.034 15. LP ( 1) F 4 / 20. RY*( 3) N 1 1.01 2.61 0.046 16. LP ( 2) F 4 / 20. RY*( 3) N 1 0.51 1.90 0.028 16. LP ( 2) F 4 / 21. RY*( 4) N 1 0.65 2.38 0.035 16. LP ( 2) F 4 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 16. LP ( 2) F 4 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 17. LP ( 3) F 4 / 19. RY*( 2) N 1 0.78 1.36 0.029 17. LP ( 3) F 4 / 22. RY*( 5) N 1 0.97 2.37 0.043 17. LP ( 3) F 4 / 58. BD*( 1) N 1 - F 2 7.71 0.50 0.056 17. LP ( 3) F 4 / 59. BD*( 1) N 1 - F 3 7.71 0.50 0.056
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (F3N)
1. BD ( 1) N 1 - F 2 1.99187 -0.91146 59(g),60(g),38(v),48(v)
19(g)
2. BD ( 1) N 1 - F 3 1.99187 -0.91146 58(g),60(g),28(v),48(v)
3. BD ( 1) N 1 - F 4 1.99187 -0.91146 58(g),59(g),28(v),38(v)
4. CR ( 1) N 1 1.99996 -14.56090
5. CR ( 1) F 2 1.99996 -24.55597 19(v)
6. CR ( 1) F 3 1.99996 -24.55597 18(v)
7. CR ( 1) F 4 1.99996 -24.55597 18(v)
8. LP ( 1) N 1 1.99876 -0.61587
9. LP ( 1) F 2 1.99637 -1.17888 19(v),20(v)
10. LP ( 2) F 2 1.96028 -0.46757 59(v),60(v),22(v),20(v)
11. LP ( 3) F 2 1.94149 -0.45130 59(v),60(v),21(v),18(v)
12. LP ( 1) F 3 1.99637 -1.17888 18(v),20(v),19(v)
13. LP ( 2) F 3 1.96028 -0.46757 58(v),60(v),21(v),20(v)
14. LP ( 3) F 3 1.94149 -0.45130 58(v),60(v),22(v),19(v)
15. LP ( 1) F 4 1.99637 -1.17888 18(v),20(v),19(v)
16. LP ( 2) F 4 1.96028 -0.46757 58(v),59(v),21(v),20(v)
17. LP ( 3) F 4 1.94149 -0.45130 58(v),59(v),22(v),19(v)
18. RY*( 1) N 1 0.00911 0.90661
19. RY*( 2) N 1 0.00911 0.90661
20. RY*( 3) N 1 0.00566 1.43186
21. RY*( 4) N 1 0.00247 1.91728
22. RY*( 5) N 1 0.00247 1.91728
23. RY*( 6) N 1 0.00163 1.48893
24. RY*( 7) N 1 0.00052 2.24527
25. RY*( 8) N 1 0.00052 2.24527
26. RY*( 9) N 1 0.00000 1.49633
27. RY*( 10) N 1 0.00000 3.92784
28. RY*( 1) F 2 0.00194 1.92592
29. RY*( 2) F 2 0.00060 1.71752
30. RY*( 3) F 2 0.00033 1.65544
31. RY*( 4) F 2 0.00022 1.60119
32. RY*( 5) F 2 0.00021 2.05785
33. RY*( 6) F 2 0.00006 1.83685
34. RY*( 7) F 2 0.00001 2.98689
35. RY*( 8) F 2 0.00000 2.42198
36. RY*( 9) F 2 0.00000 1.28119
37. RY*( 10) F 2 0.00000 1.83163
38. RY*( 1) F 3 0.00194 1.92592
39. RY*( 2) F 3 0.00060 1.71752
40. RY*( 3) F 3 0.00033 1.65544
41. RY*( 4) F 3 0.00021 2.05039
42. RY*( 5) F 3 0.00022 1.60864
43. RY*( 6) F 3 0.00006 1.83685
44. RY*( 7) F 3 0.00001 2.91013
45. RY*( 8) F 3 0.00000 1.82884
46. RY*( 9) F 3 0.00000 1.18964
47. RY*( 10) F 3 0.00001 2.59308
48. RY*( 1) F 4 0.00194 1.92592
49. RY*( 2) F 4 0.00060 1.71752
50. RY*( 3) F 4 0.00033 1.65544
51. RY*( 4) F 4 0.00021 2.05039
52. RY*( 5) F 4 0.00022 1.60864
53. RY*( 6) F 4 0.00006 1.83685
54. RY*( 7) F 4 0.00001 2.91013
55. RY*( 8) F 4 0.00000 1.82884
56. RY*( 9) F 4 0.00000 1.18964
57. RY*( 10) F 4 0.00001 2.59308
58. BD*( 1) N 1 - F 2 0.09659 0.04484
59. BD*( 1) N 1 - F 3 0.09659 0.04484
60. BD*( 1) N 1 - F 4 0.09659 0.04484
-------------------------------
Total Lewis 33.66864 ( 99.0254%)
Valence non-Lewis 0.28978 ( 0.8523%)
Rydberg non-Lewis 0.04159 ( 0.1223%)
-------------------------------
Total unit 1 34.00000 (100.0000%)
Charge unit 1 0.00000
1|1| IMPERIAL COLLEGE-SKCH-135-036|FOpt|RB3LYP|6-31G(d,p)|F3N1|YC14518
|28-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral
=grid=ultrafine pop=(full,nbo)||NF3 optimisation||0,1|N,0.262313365,1.
3777104627,0.|F,0.8760894393,1.9979551298,1.0743079384|F,0.8760668502,
0.1371989866,0.0000001218|F,0.8760894393,1.9979549187,-1.0743080602||V
ersion=EM64W-G09RevD.01|State=1-A1|HF=-354.0713106|RMSD=3.762e-009|RMS
F=1.026e-004|Dipole=-0.0378001,0.0000005,0.|Quadrupole=0.0310699,-0.01
55349,-0.0155349,-0.0000006,0.,0.|PG=C03V [C3(N1),3SGV(F1)]||@
THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 16:16:29 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:\1styearlab\01503585NF3_OPT.chk" ---------------- NF3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.262313365,1.3777104627,0. F,0,0.8760894393,1.9979551298,1.0743079384 F,0,0.8760668502,0.1371989866,0.0000001218 F,0,0.8760894393,1.9979549187,-1.0743080602 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.384 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.384 calculate D2E/DX2 analytically !
! R3 R(1,4) 1.384 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 101.8302 calculate D2E/DX2 analytically !
! A2 A(2,1,4) 101.8302 calculate D2E/DX2 analytically !
! A3 A(3,1,4) 101.8302 calculate D2E/DX2 analytically !
! D1 D(2,1,4,3) 104.9443 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 0.262313 1.377710 0.000000
2 9 0 0.876089 1.997955 1.074308
3 9 0 0.876067 0.137199 0.000000
4 9 0 0.876089 1.997955 -1.074308
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 F 1.384038 0.000000
3 F 1.384038 2.148616 0.000000
4 F 1.384038 2.148616 2.148616 0.000000
Stoichiometry F3N
Framework group C3V[C3(N),3SGV(F)]
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 0.487404
2 9 0 0.000000 1.240504 -0.126364
3 9 0 1.074308 -0.620252 -0.126364
4 9 0 -1.074308 -0.620252 -0.126364
---------------------------------------------------------------------
Rotational constants (GHZ): 10.5094071 10.5094071 5.7621225
Standard basis: 6-31G(d,p) (6D, 7F)
There are 37 symmetry adapted cartesian basis functions of A' symmetry.
There are 23 symmetry adapted cartesian basis functions of A" symmetry.
There are 37 symmetry adapted basis functions of A' symmetry.
There are 23 symmetry adapted basis functions of A" symmetry.
60 basis functions, 112 primitive gaussians, 60 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 132.1106623927 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= 60 RedAO= T EigKep= 2.10D-03 NBF= 37 23
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23
Initial guess from the checkpoint file: "H:\1styearlab\01503585NF3_OPT.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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A2) (A1)
Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E)
(A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Keep R1 ints in memory in symmetry-blocked form, NReq=2593745.
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) = -354.071310579 A.U. after 1 cycles
NFock= 1 Conv=0.23D-09 -V/T= 2.0067
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 60
NBasis= 60 NAE= 17 NBE= 17 NFC= 0 NFV= 0
NROrb= 60 NOA= 17 NOB= 17 NVA= 43 NVB= 43
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=2562022.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9.
9 vectors produced by pass 0 Test12= 8.12D-15 1.11D-08 XBig12= 1.10D+01 1.99D+00.
AX will form 9 AO Fock derivatives at one time.
9 vectors produced by pass 1 Test12= 8.12D-15 1.11D-08 XBig12= 2.59D+00 6.39D-01.
9 vectors produced by pass 2 Test12= 8.12D-15 1.11D-08 XBig12= 1.03D-01 1.32D-01.
9 vectors produced by pass 3 Test12= 8.12D-15 1.11D-08 XBig12= 6.65D-04 6.10D-03.
9 vectors produced by pass 4 Test12= 8.12D-15 1.11D-08 XBig12= 8.69D-06 8.46D-04.
9 vectors produced by pass 5 Test12= 8.12D-15 1.11D-08 XBig12= 2.24D-08 3.69D-05.
7 vectors produced by pass 6 Test12= 8.12D-15 1.11D-08 XBig12= 8.44D-11 3.55D-06.
3 vectors produced by pass 7 Test12= 8.12D-15 1.11D-08 XBig12= 1.52D-13 1.16D-07.
InvSVY: IOpt=1 It= 1 EMax= 8.88D-16
Solved reduced A of dimension 64 with 9 vectors.
Isotropic polarizability for W= 0.000000 13.44 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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A2) (A1)
Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E)
(A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -24.76570 -24.76570 -24.76570 -14.62712 -1.35870
Alpha occ. eigenvalues -- -1.23341 -1.23341 -0.81874 -0.61981 -0.61981
Alpha occ. eigenvalues -- -0.57102 -0.47939 -0.47939 -0.43590 -0.43590
Alpha occ. eigenvalues -- -0.42224 -0.35162
Alpha virt. eigenvalues -- 0.01947 0.01947 0.02263 0.58304 0.58304
Alpha virt. eigenvalues -- 0.61677 0.66985 1.01703 1.01703 1.04369
Alpha virt. eigenvalues -- 1.04369 1.05568 1.22726 1.30397 1.31077
Alpha virt. eigenvalues -- 1.31077 1.35993 1.35993 1.41545 1.53141
Alpha virt. eigenvalues -- 1.53141 1.75688 1.81602 1.82057 1.82057
Alpha virt. eigenvalues -- 1.84352 1.84352 2.07303 2.07303 2.08603
Alpha virt. eigenvalues -- 2.10618 2.10618 2.12815 2.57290 2.57290
Alpha virt. eigenvalues -- 2.61044 2.94707 2.94707 2.99518 3.54759
Alpha virt. eigenvalues -- 3.96271 3.96271 5.04382
Molecular Orbital Coefficients:
1 2 3 4 5
(E)--O (E)--O (A1)--O (A1)--O (A1)--O
Eigenvalues -- -24.76570 -24.76570 -24.76570 -14.62712 -1.35870
1 1 N 1S 0.00000 0.00000 -0.00009 0.99312 -0.10494
2 2S 0.00000 0.00000 -0.00034 0.03360 0.24422
3 2PX 0.00051 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00051 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.00043 -0.00243 -0.09738
6 3S 0.00000 0.00000 0.00194 0.00190 0.06202
7 3PX -0.00003 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -0.00139 0.00124 0.01089
10 4XX 0.00000 -0.00024 0.00040 -0.00738 0.00266
11 4YY 0.00000 0.00024 0.00040 -0.00738 0.00266
12 4ZZ 0.00000 0.00000 0.00017 -0.00747 0.00092
13 4XY -0.00028 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.00035 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.00035 0.00000 0.00000 0.00000
16 2 F 1S 0.00000 0.81082 0.57344 -0.00002 -0.11105
17 2S 0.00000 0.01613 0.01210 0.00017 0.24487
18 2PX 0.00002 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.00051 -0.00043 -0.00018 -0.06842
20 2PZ 0.00000 0.00025 0.00017 0.00012 0.02532
21 3S 0.00000 0.01180 0.00599 0.00006 0.23333
22 3PX -0.00015 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00020 0.00100 -0.00005 -0.04893
24 3PZ 0.00000 -0.00019 -0.00018 -0.00016 0.01585
25 4XX 0.00000 -0.00639 -0.00412 0.00011 0.00058
26 4YY 0.00000 -0.00661 -0.00453 -0.00015 0.02187
27 4ZZ 0.00000 -0.00650 -0.00412 0.00006 0.00320
28 4XY 0.00011 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00015 0.00012 0.00014 -0.00942
31 3 F 1S 0.70219 -0.40541 0.57344 -0.00002 -0.11105
32 2S 0.01397 -0.00807 0.01210 0.00017 0.24487
33 2PX -0.00038 0.00023 -0.00038 -0.00015 -0.05925
34 2PY 0.00023 -0.00012 0.00022 0.00009 0.03421
35 2PZ 0.00022 -0.00013 0.00017 0.00012 0.02532
36 3S 0.01022 -0.00590 0.00599 0.00006 0.23333
37 3PX 0.00011 -0.00015 0.00086 -0.00004 -0.04237
38 3PY -0.00015 -0.00007 -0.00050 0.00003 0.02446
39 3PZ -0.00017 0.00010 -0.00018 -0.00016 0.01585
40 4XX -0.00564 0.00335 -0.00443 -0.00008 0.01655
41 4YY -0.00562 0.00315 -0.00422 0.00005 0.00590
42 4ZZ -0.00562 0.00325 -0.00412 0.00006 0.00320
43 4XY 0.00012 -0.00001 0.00021 0.00013 -0.01065
44 4XZ 0.00012 -0.00006 0.00011 0.00012 -0.00816
45 4YZ -0.00006 0.00005 -0.00006 -0.00007 0.00471
46 4 F 1S -0.70219 -0.40541 0.57344 -0.00002 -0.11105
47 2S -0.01397 -0.00807 0.01210 0.00017 0.24487
48 2PX -0.00038 -0.00023 0.00038 0.00015 0.05925
49 2PY -0.00023 -0.00012 0.00022 0.00009 0.03421
50 2PZ -0.00022 -0.00013 0.00017 0.00012 0.02532
51 3S -0.01022 -0.00590 0.00599 0.00006 0.23333
52 3PX 0.00011 0.00015 -0.00086 0.00004 0.04237
53 3PY 0.00015 -0.00007 -0.00050 0.00003 0.02446
54 3PZ 0.00017 0.00010 -0.00018 -0.00016 0.01585
55 4XX 0.00564 0.00335 -0.00443 -0.00008 0.01655
56 4YY 0.00562 0.00315 -0.00422 0.00005 0.00590
57 4ZZ 0.00562 0.00325 -0.00412 0.00006 0.00320
58 4XY 0.00012 0.00001 -0.00021 -0.00013 0.01065
59 4XZ 0.00012 0.00006 -0.00011 -0.00012 0.00816
60 4YZ 0.00006 0.00005 -0.00006 -0.00007 0.00471
6 7 8 9 10
(E)--O (E)--O (A1)--O (E)--O (E)--O
Eigenvalues -- -1.23341 -1.23341 -0.81874 -0.61981 -0.61981
1 1 N 1S 0.00000 0.00000 -0.16417 0.00000 0.00000
2 2S 0.00000 0.00000 0.41016 0.00000 0.00000
3 2PX 0.13856 0.00000 0.00000 0.38356 0.00000
4 2PY 0.00000 0.13856 0.00000 0.00000 0.38356
5 2PZ 0.00000 0.00000 -0.06350 0.00000 0.00000
6 3S 0.00000 0.00000 0.33795 0.00000 0.00000
7 3PX 0.02020 0.00000 0.00000 0.13818 0.00000
8 3PY 0.00000 0.02020 0.00000 0.00000 0.13818
9 3PZ 0.00000 0.00000 -0.01751 0.00000 0.00000
10 4XX 0.00000 -0.01349 -0.00263 0.00000 -0.00649
11 4YY 0.00000 0.01349 -0.00263 0.00000 0.00649
12 4ZZ 0.00000 0.00000 -0.00323 0.00000 0.00000
13 4XY -0.01557 0.00000 0.00000 -0.00750 0.00000
14 4XZ -0.02124 0.00000 0.00000 -0.03115 0.00000
15 4YZ 0.00000 -0.02124 0.00000 0.00000 -0.03115
16 2 F 1S 0.00000 -0.18774 0.08343 0.00000 0.05560
17 2S 0.00000 0.42652 -0.17005 0.00000 -0.10647
18 2PX 0.01401 0.00000 0.00000 0.18236 0.00000
19 2PY 0.00000 -0.05703 -0.16939 0.00000 -0.32366
20 2PZ 0.00000 0.03196 0.07999 0.00000 0.21109
21 3S 0.00000 0.39360 -0.28485 0.00000 -0.22321
22 3PX 0.00793 0.00000 0.00000 0.11345 0.00000
23 3PY 0.00000 -0.03362 -0.08611 0.00000 -0.19126
24 3PZ 0.00000 0.01764 0.04482 0.00000 0.12152
25 4XX 0.00000 0.00659 0.00214 0.00000 0.00329
26 4YY 0.00000 0.02031 0.02201 0.00000 0.01865
27 4ZZ 0.00000 0.00950 0.00735 0.00000 0.00855
28 4XY -0.00236 0.00000 0.00000 -0.01240 0.00000
29 4XZ 0.00094 0.00000 0.00000 0.00644 0.00000
30 4YZ 0.00000 -0.00823 -0.01091 0.00000 -0.01339
31 3 F 1S -0.16259 0.09387 0.08343 0.04815 -0.02780
32 2S 0.36938 -0.21326 -0.17005 -0.09221 0.05324
33 2PX -0.03927 0.03076 -0.14669 -0.19715 0.21911
34 2PY 0.03076 -0.00375 0.08469 0.21911 0.05586
35 2PZ 0.02768 -0.01598 0.07999 0.18281 -0.10555
36 3S 0.34087 -0.19680 -0.28485 -0.19330 0.11160
37 3PX -0.02323 0.01799 -0.07457 -0.11508 0.13195
38 3PY 0.01799 -0.00246 0.04306 0.13195 0.03728
39 3PZ 0.01528 -0.00882 0.04482 0.10524 -0.06076
40 4XX 0.01374 -0.00997 0.01704 0.00817 -0.01546
41 4YY 0.00956 -0.00348 0.00711 0.01082 0.00449
42 4ZZ 0.00823 -0.00475 0.00735 0.00740 -0.00427
43 4XY -0.00653 0.00241 -0.00993 -0.00975 -0.00153
44 4XZ -0.00594 0.00397 -0.00945 -0.00843 0.00859
45 4YZ 0.00397 -0.00135 0.00546 0.00859 0.00148
46 4 F 1S 0.16259 0.09387 0.08343 -0.04815 -0.02780
47 2S -0.36938 -0.21326 -0.17005 0.09221 0.05324
48 2PX -0.03927 -0.03076 0.14669 -0.19715 -0.21911
49 2PY -0.03076 -0.00375 0.08469 -0.21911 0.05586
50 2PZ -0.02768 -0.01598 0.07999 -0.18281 -0.10555
51 3S -0.34087 -0.19680 -0.28485 0.19330 0.11160
52 3PX -0.02323 -0.01799 0.07457 -0.11508 -0.13195
53 3PY -0.01799 -0.00246 0.04306 -0.13195 0.03728
54 3PZ -0.01528 -0.00882 0.04482 -0.10524 -0.06076
55 4XX -0.01374 -0.00997 0.01704 -0.00817 -0.01546
56 4YY -0.00956 -0.00348 0.00711 -0.01082 0.00449
57 4ZZ -0.00823 -0.00475 0.00735 -0.00740 -0.00427
58 4XY -0.00653 -0.00241 0.00993 -0.00975 0.00153
59 4XZ -0.00594 -0.00397 0.00945 -0.00843 -0.00859
60 4YZ -0.00397 -0.00135 0.00546 -0.00859 0.00148
11 12 13 14 15
(A1)--O (E)--O (E)--O (E)--O (E)--O
Eigenvalues -- -0.57102 -0.47939 -0.47939 -0.43590 -0.43590
1 1 N 1S -0.05331 0.00000 0.00000 0.00000 0.00000
2 2S 0.12186 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 -0.06779 0.00000 -0.03679
4 2PY 0.00000 0.06779 0.00000 -0.03679 0.00000
5 2PZ 0.35111 0.00000 0.00000 0.00000 0.00000
6 3S 0.18112 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00239 0.00000 0.06368
8 3PY 0.00000 -0.00239 0.00000 0.06368 0.00000
9 3PZ 0.17796 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00962 -0.02893 0.00000 0.00891 0.00000
11 4YY 0.00962 0.02893 0.00000 -0.00891 0.00000
12 4ZZ -0.04055 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.03340 0.00000 0.01029
14 4XZ 0.00000 0.00000 -0.00826 0.00000 0.01752
15 4YZ 0.00000 0.00826 0.00000 0.01752 0.00000
16 2 F 1S -0.00824 0.00350 0.00000 0.00175 0.00000
17 2S 0.01540 0.00791 0.00000 -0.01315 0.00000
18 2PX 0.00000 0.00000 0.42945 0.00000 0.24877
19 2PY 0.18528 -0.02053 0.00000 0.37863 0.00000
20 2PZ 0.22183 0.33014 0.00000 0.34627 0.00000
21 3S 0.03231 -0.03405 0.00000 -0.01224 0.00000
22 3PX 0.00000 0.00000 0.30132 0.00000 0.16096
23 3PY 0.11838 -0.00875 0.00000 0.26704 0.00000
24 3PZ 0.14718 0.22548 0.00000 0.22341 0.00000
25 4XX 0.00055 0.00123 0.00000 0.00061 0.00000
26 4YY -0.01402 0.00590 0.00000 -0.02196 0.00000
27 4ZZ 0.00907 0.01482 0.00000 0.00459 0.00000
28 4XY 0.00000 0.00000 -0.01532 0.00000 -0.00316
29 4XZ 0.00000 0.00000 0.00360 0.00000 0.00430
30 4YZ -0.01114 -0.01065 0.00000 -0.00125 0.00000
31 3 F 1S -0.00824 -0.00175 -0.00303 -0.00087 0.00152
32 2S 0.01540 -0.00396 -0.00685 0.00657 -0.01138
33 2PX 0.16046 -0.17707 0.12276 -0.05623 0.34616
34 2PY -0.09264 -0.32722 0.17707 0.28123 -0.05623
35 2PZ 0.22183 -0.16507 -0.28591 -0.17314 0.29988
36 3S 0.03231 0.01703 0.02949 0.00612 -0.01060
37 3PX 0.10252 -0.12669 0.08189 -0.04593 0.24052
38 3PY -0.05919 -0.22818 0.12669 0.18748 -0.04593
39 3PZ 0.14718 -0.11274 -0.19527 -0.11171 0.19348
40 4XX -0.01038 0.00758 -0.00984 0.00610 -0.01532
41 4YY -0.00310 -0.01115 0.00367 0.00457 -0.00317
42 4ZZ 0.00907 -0.00741 -0.01283 -0.00229 0.00397
43 4XY 0.00728 0.00780 -0.00180 -0.00701 0.00899
44 4XZ -0.00964 0.00305 0.00889 0.00240 0.00014
45 4YZ 0.00557 -0.00536 -0.00305 0.00291 0.00240
46 4 F 1S -0.00824 -0.00175 0.00303 -0.00087 -0.00152
47 2S 0.01540 -0.00396 0.00685 0.00657 0.01138
48 2PX -0.16046 0.17707 0.12276 0.05623 0.34616
49 2PY -0.09264 -0.32722 -0.17707 0.28123 0.05623
50 2PZ 0.22183 -0.16507 0.28591 -0.17314 -0.29988
51 3S 0.03231 0.01703 -0.02949 0.00612 0.01060
52 3PX -0.10252 0.12669 0.08189 0.04593 0.24052
53 3PY -0.05919 -0.22818 -0.12669 0.18748 0.04593
54 3PZ 0.14718 -0.11274 0.19527 -0.11171 -0.19348
55 4XX -0.01038 0.00758 0.00984 0.00610 0.01532
56 4YY -0.00310 -0.01115 -0.00367 0.00457 0.00317
57 4ZZ 0.00907 -0.00741 0.01283 -0.00229 -0.00397
58 4XY -0.00728 -0.00780 -0.00180 0.00701 0.00899
59 4XZ 0.00964 -0.00305 0.00889 -0.00240 0.00014
60 4YZ 0.00557 -0.00536 0.00305 0.00291 -0.00240
16 17 18 19 20
(A2)--O (A1)--O (E)--V (E)--V (A1)--V
Eigenvalues -- -0.42224 -0.35162 0.01947 0.01947 0.02263
1 1 N 1S 0.00000 -0.09828 0.00000 0.00000 -0.12530
2 2S 0.00000 0.20876 0.00000 0.00000 0.39889
3 2PX 0.00000 0.00000 0.00000 0.68820 0.00000
4 2PY 0.00000 0.00000 0.68820 0.00000 0.00000
5 2PZ 0.00000 0.42478 0.00000 0.00000 -0.54731
6 3S 0.00000 0.50981 0.00000 0.00000 0.70458
7 3PX 0.00000 0.00000 0.00000 0.63928 0.00000
8 3PY 0.00000 0.00000 0.63928 0.00000 0.00000
9 3PZ 0.00000 0.15981 0.00000 0.00000 -0.48802
10 4XX 0.00000 -0.01690 0.02696 0.00000 -0.01799
11 4YY 0.00000 -0.01690 -0.02696 0.00000 -0.01799
12 4ZZ 0.00000 -0.01083 0.00000 0.00000 0.02819
13 4XY 0.00000 0.00000 0.00000 0.03114 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.01266 0.00000
15 4YZ 0.00000 0.00000 0.01266 0.00000 0.00000
16 2 F 1S 0.00000 0.00889 0.05119 0.00000 0.04371
17 2S 0.00000 -0.02606 -0.11460 0.00000 -0.07838
18 2PX 0.41023 0.00000 0.00000 -0.15345 0.00000
19 2PY 0.00000 0.05471 0.27889 0.00000 0.32368
20 2PZ 0.00000 -0.30767 -0.23419 0.00000 -0.05734
21 3S 0.00000 -0.05828 -0.36722 0.00000 -0.33837
22 3PX 0.27308 0.00000 0.00000 -0.15063 0.00000
23 3PY 0.00000 0.05775 0.29481 0.00000 0.33531
24 3PZ 0.00000 -0.23025 -0.22454 0.00000 -0.05636
25 4XX 0.00000 -0.00169 -0.00127 0.00000 0.00320
26 4YY 0.00000 -0.00943 0.00407 0.00000 0.03152
27 4ZZ 0.00000 0.00215 0.00926 0.00000 0.00353
28 4XY -0.00861 0.00000 0.00000 -0.01128 0.00000
29 4XZ 0.00633 0.00000 0.00000 0.01405 0.00000
30 4YZ 0.00000 0.00311 -0.01312 0.00000 -0.00481
31 3 F 1S 0.00000 0.00889 -0.02560 0.04433 0.04371
32 2S 0.00000 -0.02606 0.05730 -0.09924 -0.07838
33 2PX -0.20511 0.04738 -0.18721 0.17080 0.28032
34 2PY -0.35527 -0.02735 -0.04537 -0.18721 -0.16184
35 2PZ 0.00000 -0.30767 0.11710 -0.20282 -0.05734
36 3S 0.00000 -0.05828 0.18361 -0.31802 -0.33837
37 3PX -0.13654 0.05001 -0.19288 0.18345 0.29038
38 3PY -0.23649 -0.02887 -0.03927 -0.19288 -0.16765
39 3PZ 0.00000 -0.23025 0.11227 -0.19445 -0.05636
40 4XX 0.00646 -0.00750 -0.00870 -0.00186 0.02444
41 4YY -0.00646 -0.00363 0.00729 0.00429 0.01028
42 4ZZ 0.00000 0.00215 -0.00463 0.00802 0.00353
43 4XY 0.00430 0.00387 -0.00355 -0.00513 -0.01416
44 4XZ -0.00317 0.00270 0.01177 -0.00633 -0.00416
45 4YZ -0.00548 -0.00156 0.00726 0.01177 0.00240
46 4 F 1S 0.00000 0.00889 -0.02560 -0.04433 0.04371
47 2S 0.00000 -0.02606 0.05730 0.09924 -0.07838
48 2PX -0.20511 -0.04738 0.18721 0.17080 -0.28032
49 2PY 0.35527 -0.02735 -0.04537 0.18721 -0.16184
50 2PZ 0.00000 -0.30767 0.11710 0.20282 -0.05734
51 3S 0.00000 -0.05828 0.18361 0.31802 -0.33837
52 3PX -0.13654 -0.05001 0.19288 0.18345 -0.29038
53 3PY 0.23649 -0.02887 -0.03927 0.19288 -0.16765
54 3PZ 0.00000 -0.23025 0.11227 0.19445 -0.05636
55 4XX -0.00646 -0.00750 -0.00870 0.00186 0.02444
56 4YY 0.00646 -0.00363 0.00729 -0.00429 0.01028
57 4ZZ 0.00000 0.00215 -0.00463 -0.00802 0.00353
58 4XY 0.00430 -0.00387 0.00355 -0.00513 0.01416
59 4XZ -0.00317 -0.00270 -0.01177 -0.00633 0.00416
60 4YZ 0.00548 -0.00156 0.00726 -0.01177 0.00240
21 22 23 24 25
(E)--V (E)--V (A1)--V (A1)--V (E)--V
Eigenvalues -- 0.58304 0.58304 0.61677 0.66985 1.01703
1 1 N 1S 0.00000 0.00000 0.02589 -0.05517 0.00000
2 2S 0.00000 0.00000 -0.50566 -0.86129 0.00000
3 2PX 0.00000 -0.72261 0.00000 0.00000 0.02730
4 2PY -0.72261 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.75873 0.23891 0.00000
6 3S 0.00000 0.00000 0.17569 2.20586 0.00000
7 3PX 0.00000 1.76432 0.00000 0.00000 -0.50915
8 3PY 1.76432 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 1.35314 -1.04119 0.00000
10 4XX -0.06381 0.00000 -0.17080 -0.11343 0.00000
11 4YY 0.06381 0.00000 -0.17080 -0.11343 0.00000
12 4ZZ 0.00000 0.00000 -0.06485 -0.13589 0.00000
13 4XY 0.00000 -0.07368 0.00000 0.00000 0.11048
14 4XZ 0.00000 -0.03150 0.00000 0.00000 -0.16555
15 4YZ -0.03150 0.00000 0.00000 0.00000 0.00000
16 2 F 1S 0.02147 0.00000 -0.01877 0.00938 0.00000
17 2S -0.06959 0.00000 -0.18307 -0.49599 0.00000
18 2PX 0.00000 -0.13191 0.00000 0.00000 -0.55391
19 2PY -0.19958 0.00000 0.00543 -0.02905 0.00000
20 2PZ -0.02420 0.00000 -0.08022 0.15923 0.00000
21 3S -0.60916 0.00000 0.61284 0.25282 0.00000
22 3PX 0.00000 -0.18257 0.00000 0.00000 0.60699
23 3PY 0.38132 0.00000 -0.23587 0.42131 0.00000
24 3PZ -0.25347 0.00000 -0.02880 -0.14710 0.00000
25 4XX 0.02506 0.00000 -0.09317 -0.16364 0.00000
26 4YY -0.14030 0.00000 -0.03736 -0.30349 0.00000
27 4ZZ -0.01452 0.00000 -0.11391 -0.18997 0.00000
28 4XY 0.00000 0.05419 0.00000 0.00000 -0.15004
29 4XZ 0.00000 0.00290 0.00000 0.00000 -0.04093
30 4YZ 0.10245 0.00000 0.01425 0.08344 0.00000
31 3 F 1S -0.01074 0.01860 -0.01877 0.00938 -0.02558
32 2S 0.03480 -0.06027 -0.18307 -0.49599 -0.42536
33 2PX 0.02930 -0.18266 0.00470 -0.02516 -0.07447
34 2PY -0.14883 0.02930 -0.00271 0.01452 -0.27680
35 2PZ 0.01210 -0.02096 -0.08022 0.15923 0.32218
36 3S 0.30458 -0.52755 0.61284 0.25282 0.98764
37 3PX -0.24417 0.24035 -0.20427 0.36486 0.03654
38 3PY -0.04160 -0.24417 0.11793 -0.21065 0.32935
39 3PZ 0.12674 -0.21951 -0.02880 -0.14710 -0.24466
40 4XX 0.08468 -0.06538 -0.05131 -0.26853 -0.20381
41 4YY -0.02705 -0.03442 -0.07922 -0.19860 -0.08675
42 4ZZ 0.00726 -0.01257 -0.11391 -0.18997 -0.27106
43 4XY -0.01788 0.08515 -0.02791 0.06993 -0.03298
44 4XZ -0.04310 0.07756 0.01234 0.07226 0.00871
45 4YZ 0.02779 -0.04310 -0.00712 -0.04172 -0.02866
46 4 F 1S -0.01074 -0.01860 -0.01877 0.00938 0.02558
47 2S 0.03480 0.06027 -0.18307 -0.49599 0.42536
48 2PX -0.02930 -0.18266 -0.00470 0.02516 -0.07447
49 2PY -0.14883 -0.02930 -0.00271 0.01452 0.27680
50 2PZ 0.01210 0.02096 -0.08022 0.15923 -0.32218
51 3S 0.30458 0.52755 0.61284 0.25282 -0.98764
52 3PX 0.24417 0.24035 0.20427 -0.36486 0.03654
53 3PY -0.04160 0.24417 0.11793 -0.21065 -0.32935
54 3PZ 0.12674 0.21951 -0.02880 -0.14710 0.24466
55 4XX 0.08468 0.06538 -0.05131 -0.26853 0.20381
56 4YY -0.02705 0.03442 -0.07922 -0.19860 0.08675
57 4ZZ 0.00726 0.01257 -0.11391 -0.18997 0.27106
58 4XY 0.01788 0.08515 0.02791 -0.06993 -0.03298
59 4XZ 0.04310 0.07756 -0.01234 -0.07226 0.00871
60 4YZ 0.02779 0.04310 -0.00712 -0.04172 0.02866
26 27 28 29 30
(E)--V (E)--V (E)--V (A1)--V (A1)--V
Eigenvalues -- 1.01703 1.04369 1.04369 1.05568 1.22726
1 1 N 1S 0.00000 0.00000 0.00000 0.00399 0.04159
2 2S 0.00000 0.00000 0.00000 0.15390 0.35712
3 2PX 0.00000 0.23515 0.00000 0.00000 0.00000
4 2PY 0.02730 0.00000 0.23515 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 -0.12147 -0.23974
6 3S 0.00000 0.00000 0.00000 0.08993 -0.48702
7 3PX 0.00000 -0.29373 0.00000 0.00000 0.00000
8 3PY -0.50915 0.00000 -0.29373 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 -0.37407 0.63891
10 4XX 0.09568 0.00000 -0.15600 0.17770 0.10381
11 4YY -0.09568 0.00000 0.15600 0.17770 0.10381
12 4ZZ 0.00000 0.00000 0.00000 -0.14280 0.13964
13 4XY 0.00000 -0.18013 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.10176 0.00000 0.00000 0.00000
15 4YZ -0.16555 0.00000 -0.10176 0.00000 0.00000
16 2 F 1S -0.02954 0.00000 -0.04904 -0.01053 -0.01146
17 2S -0.49116 0.00000 -1.03537 -0.28757 -0.03538
18 2PX 0.00000 0.22163 0.00000 0.00000 0.00000
19 2PY 0.08534 0.00000 -0.44168 -0.40978 -0.20943
20 2PZ 0.37202 0.00000 0.14322 -0.24534 0.43784
21 3S 1.14043 0.00000 2.04934 0.45061 0.30307
22 3PX 0.00000 -0.16791 0.00000 0.00000 0.00000
23 3PY -0.15361 0.00000 0.53661 0.56183 0.15857
24 3PZ -0.28250 0.00000 -0.17009 0.22384 -0.58463
25 4XX -0.16252 0.00000 -0.50858 -0.11628 -0.13229
26 4YY -0.17299 0.00000 -0.45716 -0.18545 0.01782
27 4ZZ -0.31300 0.00000 -0.45149 -0.12801 -0.00117
28 4XY 0.00000 0.03624 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.04804 0.00000 0.00000 0.00000
30 4YZ 0.02525 0.00000 -0.01469 -0.08019 -0.09068
31 3 F 1S 0.01477 -0.04247 0.02452 -0.01053 -0.01146
32 2S 0.24558 -0.89666 0.51768 -0.28757 -0.03538
33 2PX -0.27680 -0.27585 0.28722 -0.35488 -0.18137
34 2PY -0.39410 0.28722 0.05580 0.20489 0.10471
35 2PZ -0.18601 0.12403 -0.07161 -0.24534 0.43784
36 3S -0.57022 1.77478 -1.02467 0.45061 0.30307
37 3PX 0.32935 0.36048 -0.30507 0.48656 0.13733
38 3PY 0.41684 -0.30507 0.00822 -0.28091 -0.07929
39 3PZ 0.14125 -0.14730 0.08504 0.22384 -0.58463
40 4XX -0.01227 -0.39345 0.25854 -0.16816 -0.01971
41 4YY 0.18002 -0.44290 0.22433 -0.13357 -0.09476
42 4ZZ 0.15650 -0.39100 0.22574 -0.12801 -0.00117
43 4XY -0.06759 -0.01321 0.02855 0.03459 -0.07505
44 4XZ -0.02866 -0.02303 -0.01444 -0.06944 -0.07854
45 4YZ -0.02438 -0.01444 -0.03971 0.04009 0.04534
46 4 F 1S 0.01477 0.04247 0.02452 -0.01053 -0.01146
47 2S 0.24558 0.89666 0.51768 -0.28757 -0.03538
48 2PX 0.27680 -0.27585 -0.28722 0.35488 0.18137
49 2PY -0.39410 -0.28722 0.05580 0.20489 0.10471
50 2PZ -0.18601 -0.12403 -0.07161 -0.24534 0.43784
51 3S -0.57022 -1.77478 -1.02467 0.45061 0.30307
52 3PX -0.32935 0.36048 0.30507 -0.48656 -0.13733
53 3PY 0.41684 0.30507 0.00822 -0.28091 -0.07929
54 3PZ 0.14125 0.14730 0.08504 0.22384 -0.58463
55 4XX -0.01227 0.39345 0.25854 -0.16816 -0.01971
56 4YY 0.18002 0.44290 0.22433 -0.13357 -0.09476
57 4ZZ 0.15650 0.39100 0.22574 -0.12801 -0.00117
58 4XY 0.06759 -0.01321 -0.02855 -0.03459 0.07505
59 4XZ 0.02866 -0.02303 0.01444 0.06944 0.07854
60 4YZ -0.02438 0.01444 -0.03971 0.04009 0.04534
31 32 33 34 35
(A2)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 1.30397 1.31077 1.31077 1.35993 1.35993
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 -0.10358 0.00000 0.10507 0.00000
4 2PY 0.00000 0.00000 0.10358 0.00000 -0.10507
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.73759 0.00000 -0.07586 0.00000
8 3PY 0.00000 0.00000 -0.73759 0.00000 0.07586
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00000 0.00000 -0.00077 0.00000 0.36489
11 4YY 0.00000 0.00000 0.00077 0.00000 -0.36489
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00088 0.00000 -0.42134 0.00000
14 4XZ 0.00000 0.07471 0.00000 0.32623 0.00000
15 4YZ 0.00000 0.00000 -0.07471 0.00000 -0.32623
16 2 F 1S 0.00000 0.00000 -0.01372 0.00000 -0.01050
17 2S 0.00000 0.00000 -0.16460 0.00000 -0.11950
18 2PX -0.51574 0.34043 0.00000 -0.26766 0.00000
19 2PY 0.00000 0.00000 -0.22738 0.00000 -0.03736
20 2PZ 0.00000 0.00000 -0.57786 0.00000 -0.09434
21 3S 0.00000 0.00000 0.58517 0.00000 0.24504
22 3PX 0.66954 -0.53982 0.00000 0.44449 0.00000
23 3PY 0.00000 0.00000 0.21716 0.00000 0.01635
24 3PZ 0.00000 0.00000 0.84526 0.00000 0.19899
25 4XX 0.00000 0.00000 -0.05237 0.00000 0.01639
26 4YY 0.00000 0.00000 0.06346 0.00000 0.08519
27 4ZZ 0.00000 0.00000 -0.21077 0.00000 -0.25489
28 4XY 0.14313 -0.06669 0.00000 0.37811 0.00000
29 4XZ 0.00718 0.04073 0.00000 -0.13574 0.00000
30 4YZ 0.00000 0.00000 0.09071 0.00000 0.14818
31 3 F 1S 0.00000 0.01189 0.00686 0.00909 0.00525
32 2S 0.00000 0.14255 0.08230 0.10349 0.05975
33 2PX 0.25787 0.25565 -0.04895 -0.03889 0.13208
34 2PY 0.44665 0.04895 -0.31217 -0.13208 0.19141
35 2PZ 0.00000 0.50044 0.28893 0.08170 0.04717
36 3S 0.00000 -0.50678 -0.29259 -0.21221 -0.12252
37 3PX -0.33477 -0.29782 0.13972 0.09886 -0.19955
38 3PY -0.57984 -0.13972 0.45916 0.19955 -0.32928
39 3PZ 0.00000 -0.73202 -0.42263 -0.17233 -0.09950
40 4XX -0.10735 -0.05489 0.02606 0.08291 -0.27958
41 4YY 0.10735 0.04528 -0.03161 -0.17088 0.22879
42 4ZZ 0.00000 0.18254 0.10539 0.22074 0.12744
43 4XY -0.07157 0.03348 0.05783 0.12432 -0.14652
44 4XZ -0.00359 -0.05785 -0.05692 -0.14507 -0.00538
45 4YZ -0.00622 0.05692 -0.00787 0.00538 0.13885
46 4 F 1S 0.00000 -0.01189 0.00686 -0.00909 0.00525
47 2S 0.00000 -0.14255 0.08230 -0.10349 0.05975
48 2PX 0.25787 0.25565 0.04895 -0.03889 -0.13208
49 2PY -0.44665 -0.04895 -0.31217 0.13208 0.19141
50 2PZ 0.00000 -0.50044 0.28893 -0.08170 0.04717
51 3S 0.00000 0.50678 -0.29259 0.21221 -0.12252
52 3PX -0.33477 -0.29782 -0.13972 0.09886 0.19955
53 3PY 0.57984 0.13972 0.45916 -0.19955 -0.32928
54 3PZ 0.00000 0.73202 -0.42263 0.17233 -0.09950
55 4XX 0.10735 0.05489 0.02606 -0.08291 -0.27958
56 4YY -0.10735 -0.04528 -0.03161 0.17088 0.22879
57 4ZZ 0.00000 -0.18254 0.10539 -0.22074 0.12744
58 4XY -0.07157 0.03348 -0.05783 0.12432 0.14652
59 4XZ -0.00359 -0.05785 0.05692 -0.14507 0.00538
60 4YZ 0.00622 -0.05692 -0.00787 -0.00538 0.13885
36 37 38 39 40
(A1)--V (E)--V (E)--V (A1)--V (A2)--V
Eigenvalues -- 1.41545 1.53141 1.53141 1.75688 1.81602
1 1 N 1S 0.00043 0.00000 0.00000 -0.01953 0.00000
2 2S -0.05741 0.00000 0.00000 -0.14573 0.00000
3 2PX 0.00000 -0.04903 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 -0.04903 0.00000 0.00000
5 2PZ 0.12701 0.00000 0.00000 -0.03456 0.00000
6 3S 0.46957 0.00000 0.00000 0.54955 0.00000
7 3PX 0.00000 -0.74087 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 -0.74087 0.00000 0.00000
9 3PZ -0.32088 0.00000 0.00000 -0.35215 0.00000
10 4XX -0.25454 0.00000 -0.08754 0.04601 0.00000
11 4YY -0.25454 0.00000 0.08754 0.04601 0.00000
12 4ZZ 0.60206 0.00000 0.00000 -0.14514 0.00000
13 4XY 0.00000 -0.10109 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.11047 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.11047 0.00000 0.00000
16 2 F 1S 0.00795 0.00000 -0.05840 0.01346 0.00000
17 2S 0.17864 0.00000 -0.96615 0.06428 0.00000
18 2PX 0.00000 0.08153 0.00000 0.00000 -0.02119
19 2PY -0.19305 0.00000 0.36286 0.01845 0.00000
20 2PZ -0.04929 0.00000 -0.20911 -0.05539 0.00000
21 3S -0.44085 0.00000 2.16504 -0.33059 0.00000
22 3PX 0.00000 -0.01733 0.00000 0.00000 0.02359
23 3PY 0.33035 0.00000 -0.74131 0.10300 0.00000
24 3PZ 0.13459 0.00000 0.41521 0.04520 0.00000
25 4XX -0.07931 0.00000 -0.31868 -0.41337 0.00000
26 4YY 0.31660 0.00000 -0.60486 -0.02087 0.00000
27 4ZZ -0.03955 0.00000 -0.19092 0.54079 0.00000
28 4XY 0.00000 -0.20169 0.00000 0.00000 -0.07562
29 4XZ 0.00000 -0.35221 0.00000 0.00000 0.57570
30 4YZ 0.21597 0.00000 0.17300 0.13257 0.00000
31 3 F 1S 0.00795 -0.05058 0.02920 0.01346 0.00000
32 2S 0.17864 -0.83671 0.48308 0.06428 0.00000
33 2PX -0.16719 0.29252 -0.12182 0.01598 0.01060
34 2PY 0.09653 -0.12182 0.15186 -0.00923 0.01835
35 2PZ -0.04929 -0.18109 0.10455 -0.05539 0.00000
36 3S -0.44085 1.87498 -1.08252 -0.33059 0.00000
37 3PX 0.28610 -0.56031 0.31349 0.08920 -0.01179
38 3PY -0.16518 0.31349 -0.19832 -0.05150 -0.02043
39 3PZ 0.13459 0.35958 -0.20760 0.04520 0.00000
40 4XX 0.21762 -0.53750 0.13566 -0.11899 0.05671
41 4YY 0.01967 -0.26231 0.32611 -0.31524 -0.05671
42 4ZZ -0.03955 -0.16534 0.09546 0.54079 0.00000
43 4XY -0.19795 0.07350 -0.15888 -0.19625 0.03781
44 4XZ 0.18703 0.04169 -0.22742 0.11481 -0.28785
45 4YZ -0.10798 -0.22742 -0.22091 -0.06628 -0.49857
46 4 F 1S 0.00795 0.05058 0.02920 0.01346 0.00000
47 2S 0.17864 0.83671 0.48308 0.06428 0.00000
48 2PX 0.16719 0.29252 0.12182 -0.01598 0.01060
49 2PY 0.09653 0.12182 0.15186 -0.00923 -0.01835
50 2PZ -0.04929 0.18109 0.10455 -0.05539 0.00000
51 3S -0.44085 -1.87498 -1.08252 -0.33059 0.00000
52 3PX -0.28610 -0.56031 -0.31349 -0.08920 -0.01179
53 3PY -0.16518 -0.31349 -0.19832 -0.05150 0.02043
54 3PZ 0.13459 -0.35958 -0.20760 0.04520 0.00000
55 4XX 0.21762 0.53750 0.13566 -0.11899 -0.05671
56 4YY 0.01967 0.26231 0.32611 -0.31524 0.05671
57 4ZZ -0.03955 0.16534 0.09546 0.54079 0.00000
58 4XY 0.19795 0.07350 0.15888 0.19625 0.03781
59 4XZ -0.18703 0.04169 0.22742 -0.11481 -0.28785
60 4YZ -0.10798 0.22742 -0.22091 -0.06628 0.49857
41 42 43 44 45
(E)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 1.82057 1.82057 1.84352 1.84352 2.07303
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.20382 0.14763 0.00000 -0.26386
4 2PY 0.20382 0.00000 0.00000 0.14763 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 -0.87379 -0.53773 0.00000 -0.47518
8 3PY -0.87379 0.00000 0.00000 -0.53773 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.20722 0.00000 0.00000 0.15654 0.00000
11 4YY -0.20722 0.00000 0.00000 -0.15654 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.23928 0.18075 0.00000 -0.19610
14 4XZ 0.00000 0.20012 0.08866 0.00000 -0.33045
15 4YZ 0.20012 0.00000 0.00000 0.08866 0.00000
16 2 F 1S -0.03708 0.00000 0.00000 -0.02146 0.00000
17 2S -0.49070 0.00000 0.00000 -0.29268 0.00000
18 2PX 0.00000 -0.01331 -0.06223 0.00000 -0.09545
19 2PY -0.01469 0.00000 0.00000 0.01577 0.00000
20 2PZ -0.03112 0.00000 0.00000 0.03359 0.00000
21 3S 1.33136 0.00000 0.00000 0.79451 0.00000
22 3PX 0.00000 0.11821 0.13552 0.00000 0.21247
23 3PY -0.28259 0.00000 0.00000 -0.19666 0.00000
24 3PZ 0.24533 0.00000 0.00000 0.08527 0.00000
25 4XX 0.41457 0.00000 0.00000 -0.53335 0.00000
26 4YY -0.62036 0.00000 0.00000 -0.09970 0.00000
27 4ZZ -0.29725 0.00000 0.00000 0.33965 0.00000
28 4XY 0.00000 0.16272 0.15227 0.00000 -0.25487
29 4XZ 0.00000 0.35582 0.37365 0.00000 0.35753
30 4YZ -0.08681 0.00000 0.00000 0.44411 0.00000
31 3 F 1S 0.01854 -0.03212 -0.01859 0.01073 -0.00453
32 2S 0.24535 -0.42496 -0.25347 0.14634 -0.28646
33 2PX 0.00059 -0.01434 -0.00373 -0.03378 0.05560
34 2PY -0.01366 0.00059 -0.03378 -0.04273 -0.08721
35 2PZ 0.01556 -0.02695 0.02909 -0.01679 -0.18090
36 3S -0.66568 1.15300 0.68807 -0.39725 0.58878
37 3PX 0.17355 -0.18239 -0.11362 0.14384 -0.06041
38 3PY 0.01801 0.17355 0.14384 0.05247 0.15755
39 3PZ -0.12266 0.21246 0.07385 -0.04263 0.31494
40 4XX 0.28650 -0.25216 -0.12313 0.20296 -0.34391
41 4YY -0.18360 0.07394 -0.42511 0.11357 -0.14561
42 4ZZ 0.14863 -0.25743 0.29415 -0.16982 0.26685
43 4XY -0.18827 0.48881 -0.14971 0.17434 -0.05656
44 4XZ 0.19166 0.02385 0.42650 -0.03051 -0.28042
45 4YZ 0.24516 0.19166 -0.03051 0.39127 0.36832
46 4 F 1S 0.01854 0.03212 0.01859 0.01073 0.00453
47 2S 0.24535 0.42496 0.25347 0.14634 0.28646
48 2PX -0.00059 -0.01434 -0.00373 0.03378 0.05560
49 2PY -0.01366 -0.00059 0.03378 -0.04273 0.08721
50 2PZ 0.01556 0.02695 -0.02909 -0.01679 0.18090
51 3S -0.66568 -1.15300 -0.68807 -0.39725 -0.58878
52 3PX -0.17355 -0.18239 -0.11362 -0.14384 -0.06041
53 3PY 0.01801 -0.17355 -0.14384 0.05247 -0.15755
54 3PZ -0.12266 -0.21246 -0.07385 -0.04263 -0.31494
55 4XX 0.28650 0.25216 0.12313 0.20296 0.34391
56 4YY -0.18360 -0.07394 0.42511 0.11357 0.14561
57 4ZZ 0.14863 0.25743 -0.29415 -0.16982 -0.26685
58 4XY 0.18827 0.48881 -0.14971 -0.17434 -0.05656
59 4XZ -0.19166 0.02385 0.42650 0.03051 -0.28042
60 4YZ 0.24516 -0.19166 0.03051 0.39127 -0.36832
46 47 48 49 50
(E)--V (A2)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.07303 2.08603 2.10618 2.10618 2.12815
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01561
2 2S 0.00000 0.00000 0.00000 0.00000 -1.49286
3 2PX 0.00000 0.00000 -0.14560 0.00000 0.00000
4 2PY -0.26386 0.00000 0.00000 -0.14560 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.28038
6 3S 0.00000 0.00000 0.00000 0.00000 3.13467
7 3PX 0.00000 0.00000 0.73439 0.00000 0.00000
8 3PY -0.47518 0.00000 0.00000 0.73439 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.29065
10 4XX -0.16983 0.00000 0.00000 -0.40382 0.19383
11 4YY 0.16983 0.00000 0.00000 0.40382 0.19383
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.34963
13 4XY 0.00000 0.00000 -0.46629 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.49873 0.00000 0.00000
15 4YZ -0.33045 0.00000 0.00000 -0.49873 0.00000
16 2 F 1S -0.00523 0.00000 0.00000 0.05209 0.05135
17 2S -0.33078 0.00000 0.00000 -0.26529 0.54945
18 2PX 0.00000 0.18267 0.11815 0.00000 0.00000
19 2PY 0.10595 0.00000 0.00000 0.39955 0.03248
20 2PZ -0.20888 0.00000 0.00000 -0.00564 -0.02910
21 3S 0.67986 0.00000 0.00000 -0.24798 -1.86861
22 3PX 0.00000 -0.27616 -0.27139 0.00000 0.00000
23 3PY -0.15136 0.00000 0.00000 -0.23077 0.51274
24 3PZ 0.36366 0.00000 0.00000 -0.22148 -0.10490
25 4XX -0.27436 0.00000 0.00000 0.15475 -0.01126
26 4YY -0.29089 0.00000 0.00000 0.25560 0.53566
27 4ZZ 0.30813 0.00000 0.00000 -0.30377 0.05478
28 4XY 0.00000 0.58415 0.37085 0.00000 0.00000
29 4XZ 0.00000 0.07286 0.18924 0.00000 0.00000
30 4YZ -0.49308 0.00000 0.00000 0.19091 -0.22255
31 3 F 1S 0.00262 0.00000 0.04511 -0.02605 0.05135
32 2S 0.16539 0.00000 -0.22974 0.13264 0.54945
33 2PX -0.08721 -0.09133 0.32920 -0.12185 0.02813
34 2PY -0.04510 -0.15820 -0.12185 0.18850 -0.01624
35 2PZ 0.10444 0.00000 -0.00488 0.00282 -0.02910
36 3S -0.33993 0.00000 -0.21476 0.12399 -1.86861
37 3PX 0.15755 0.13808 -0.24092 -0.01759 0.44405
38 3PY 0.12151 0.23916 -0.01759 -0.26123 -0.25637
39 3PZ -0.18183 0.00000 -0.19180 0.11074 -0.10490
40 4XX -0.02216 -0.43811 0.33859 0.12568 0.39893
41 4YY 0.30479 0.43811 0.01678 -0.33086 0.12547
42 4ZZ -0.15407 0.00000 -0.26307 0.15188 0.05478
43 4XY -0.11449 -0.29207 0.04904 0.18580 -0.27346
44 4XZ 0.36832 -0.03643 0.19049 -0.00072 -0.19273
45 4YZ 0.14488 -0.06310 -0.00072 0.18965 0.11127
46 4 F 1S 0.00262 0.00000 -0.04511 -0.02605 0.05135
47 2S 0.16539 0.00000 0.22974 0.13264 0.54945
48 2PX 0.08721 -0.09133 0.32920 0.12185 -0.02813
49 2PY -0.04510 0.15820 0.12185 0.18850 -0.01624
50 2PZ 0.10444 0.00000 0.00488 0.00282 -0.02910
51 3S -0.33993 0.00000 0.21476 0.12399 -1.86861
52 3PX -0.15755 0.13808 -0.24092 0.01759 -0.44405
53 3PY 0.12151 -0.23916 0.01759 -0.26123 -0.25637
54 3PZ -0.18183 0.00000 0.19180 0.11074 -0.10490
55 4XX -0.02216 0.43811 -0.33859 0.12568 0.39893
56 4YY 0.30479 -0.43811 -0.01678 -0.33086 0.12547
57 4ZZ -0.15407 0.00000 0.26307 0.15188 0.05478
58 4XY 0.11449 -0.29207 0.04904 -0.18580 0.27346
59 4XZ -0.36832 -0.03643 0.19049 0.00072 0.19273
60 4YZ 0.14488 0.06310 0.00072 0.18965 0.11127
51 52 53 54 55
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 2.57290 2.57290 2.61044 2.94707 2.94707
1 1 N 1S 0.00000 0.00000 0.05611 0.00000 0.00000
2 2S 0.00000 0.00000 -0.74555 0.00000 0.00000
3 2PX -0.06674 0.00000 0.00000 -0.65382 0.00000
4 2PY 0.00000 -0.06674 0.00000 0.00000 -0.65382
5 2PZ 0.00000 0.00000 0.11680 0.00000 0.00000
6 3S 0.00000 0.00000 0.71496 0.00000 0.00000
7 3PX -0.68568 0.00000 0.00000 -1.10008 0.00000
8 3PY 0.00000 -0.68568 0.00000 0.00000 -1.10008
9 3PZ 0.00000 0.00000 -0.96025 0.00000 0.00000
10 4XX 0.00000 -0.53528 -0.24069 0.00000 0.77090
11 4YY 0.00000 0.53528 -0.24069 0.00000 -0.77090
12 4ZZ 0.00000 0.00000 1.07829 0.00000 0.00000
13 4XY -0.61809 0.00000 0.00000 0.89016 0.00000
14 4XZ 0.80736 0.00000 0.00000 0.77492 0.00000
15 4YZ 0.00000 0.80736 0.00000 0.00000 0.77492
16 2 F 1S 0.00000 -0.02209 0.02183 0.00000 0.03957
17 2S 0.00000 -0.20544 0.08997 0.00000 -0.80276
18 2PX -0.06677 0.00000 0.00000 0.02052 0.00000
19 2PY 0.00000 0.00343 0.00135 0.00000 0.11635
20 2PZ 0.00000 0.01116 -0.08909 0.00000 -0.04858
21 3S 0.00000 0.70972 -0.54665 0.00000 1.41903
22 3PX 0.33369 0.00000 0.00000 0.04194 0.00000
23 3PY 0.00000 -0.25250 0.23669 0.00000 -1.05527
24 3PZ 0.00000 0.04132 0.26684 0.00000 0.55992
25 4XX 0.00000 -0.06447 0.07803 0.00000 -0.23240
26 4YY 0.00000 0.25726 -0.21480 0.00000 0.80679
27 4ZZ 0.00000 -0.40038 0.33414 0.00000 -0.00818
28 4XY -0.53321 0.00000 0.00000 0.15209 0.00000
29 4XZ 0.36876 0.00000 0.00000 -0.03229 0.00000
30 4YZ 0.00000 0.11351 -0.45389 0.00000 -0.56256
31 3 F 1S -0.01913 0.01105 0.02183 0.03427 -0.01979
32 2S -0.17791 0.10272 0.08997 -0.69521 0.40138
33 2PX -0.01412 -0.03039 0.00117 0.09239 -0.04150
34 2PY -0.03039 -0.04922 -0.00067 -0.04150 0.04448
35 2PZ 0.00967 -0.00558 -0.08909 -0.04207 0.02429
36 3S 0.61463 -0.35486 -0.54665 1.22892 -0.70952
37 3PX -0.10595 0.25383 0.20498 -0.78097 0.47510
38 3PY 0.25383 0.18715 -0.11835 0.47510 -0.23236
39 3PZ 0.03579 -0.02066 0.26684 0.48490 -0.27996
40 4XX -0.04681 -0.43475 -0.14159 0.53074 -0.17471
41 4YY 0.21378 0.33835 0.00482 -0.03331 -0.11249
42 4ZZ -0.34674 0.20019 0.33414 -0.00709 0.00409
43 4XY -0.27262 -0.15046 0.14641 -0.41196 0.32565
44 4XZ 0.17732 0.11053 -0.39308 -0.43000 0.22961
45 4YZ 0.11053 0.30494 0.22694 0.22961 -0.16486
46 4 F 1S 0.01913 0.01105 0.02183 -0.03427 -0.01979
47 2S 0.17791 0.10272 0.08997 0.69521 0.40138
48 2PX -0.01412 0.03039 -0.00117 0.09239 0.04150
49 2PY 0.03039 -0.04922 -0.00067 0.04150 0.04448
50 2PZ -0.00967 -0.00558 -0.08909 0.04207 0.02429
51 3S -0.61463 -0.35486 -0.54665 -1.22892 -0.70952
52 3PX -0.10595 -0.25383 -0.20498 -0.78097 -0.47510
53 3PY -0.25383 0.18715 -0.11835 -0.47510 -0.23236
54 3PZ -0.03579 -0.02066 0.26684 -0.48490 -0.27996
55 4XX 0.04681 -0.43475 -0.14159 -0.53074 -0.17471
56 4YY -0.21378 0.33835 0.00482 0.03331 -0.11249
57 4ZZ 0.34674 0.20019 0.33414 0.00709 0.00409
58 4XY -0.27262 0.15046 -0.14641 -0.41196 -0.32565
59 4XZ 0.17732 -0.11053 0.39308 -0.43000 -0.22961
60 4YZ -0.11053 0.30494 0.22694 -0.22961 -0.16486
56 57 58 59 60
(A1)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.99518 3.54759 3.96271 3.96271 5.04382
1 1 N 1S -0.22615 -0.30883 0.00000 0.00000 -0.41973
2 2S -0.51150 1.36717 0.00000 0.00000 -1.01447
3 2PX 0.00000 0.00000 -0.23444 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 -0.23444 0.00000
5 2PZ -0.25812 0.39538 0.00000 0.00000 -0.06296
6 3S 4.71163 -0.79627 0.00000 0.00000 9.66073
7 3PX 0.00000 0.00000 -1.15182 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -1.15182 0.00000
9 3PZ -2.09715 0.80632 0.00000 0.00000 -3.79665
10 4XX -0.14452 -1.52080 0.00000 0.22897 -0.75038
11 4YY -0.14452 -1.52080 0.00000 -0.22897 -0.75038
12 4ZZ -0.30256 -1.07545 0.00000 0.00000 -0.96392
13 4XY 0.00000 0.00000 0.26439 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.21308 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.21308 0.00000
16 2 F 1S -0.06998 -0.10851 0.00000 -0.52431 0.45496
17 2S 0.87005 -0.55782 0.00000 -1.60276 2.07628
18 2PX 0.00000 0.00000 0.03560 0.00000 0.00000
19 2PY -0.13315 0.04117 0.00000 0.25771 -0.24679
20 2PZ 0.01956 -0.02888 0.00000 -0.09661 0.06483
21 3S -1.83043 1.95729 0.00000 6.62786 -8.35346
22 3PX 0.00000 0.00000 -0.01373 0.00000 0.00000
23 3PY 1.19487 -0.78305 0.00000 -0.99309 2.01427
24 3PZ -0.23447 0.34620 0.00000 0.46617 -0.45905
25 4XX -0.05808 -0.62674 0.00000 -2.23110 1.95080
26 4YY -0.62149 0.01948 0.00000 -1.75007 1.41071
27 4ZZ -0.11227 -0.41206 0.00000 -2.18569 1.88593
28 4XY 0.00000 0.00000 0.15433 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.09365 0.00000 0.00000
30 4YZ 0.11152 -0.40779 0.00000 -0.25445 0.06451
31 3 F 1S -0.06998 -0.10851 -0.45406 0.26215 0.45496
32 2S 0.87005 -0.55782 -1.38804 0.80138 2.07628
33 2PX -0.11531 0.03565 0.20218 -0.09618 -0.21372
34 2PY 0.06657 -0.02058 -0.09618 0.09113 0.12339
35 2PZ 0.01956 -0.02888 -0.08367 0.04831 0.06483
36 3S -1.83043 1.95729 5.73989 -3.31393 -8.35346
37 3PX 1.03478 -0.67814 -0.74825 0.42408 1.74441
38 3PY -0.59743 0.39152 0.42408 -0.25857 -1.00714
39 3PZ -0.23447 0.34620 0.40372 -0.23309 -0.45905
40 4XX -0.48064 -0.14208 -1.56188 1.03540 1.54573
41 4YY -0.19894 -0.46518 -1.88592 0.95518 1.81578
42 4ZZ -0.11227 -0.41206 -1.89286 1.09285 1.88593
43 4XY 0.28170 -0.32311 -0.16971 0.18708 0.27005
44 4XZ 0.09658 -0.35315 -0.16742 0.15073 0.05587
45 4YZ -0.05576 0.20389 0.15073 0.00662 -0.03225
46 4 F 1S -0.06998 -0.10851 0.45406 0.26215 0.45496
47 2S 0.87005 -0.55782 1.38804 0.80138 2.07628
48 2PX 0.11531 -0.03565 0.20218 0.09618 0.21372
49 2PY 0.06657 -0.02058 0.09618 0.09113 0.12339
50 2PZ 0.01956 -0.02888 0.08367 0.04831 0.06483
51 3S -1.83043 1.95729 -5.73989 -3.31393 -8.35346
52 3PX -1.03478 0.67814 -0.74825 -0.42408 -1.74441
53 3PY -0.59743 0.39152 -0.42408 -0.25857 -1.00714
54 3PZ -0.23447 0.34620 -0.40372 -0.23309 -0.45905
55 4XX -0.48064 -0.14208 1.56188 1.03540 1.54573
56 4YY -0.19894 -0.46518 1.88592 0.95518 1.81578
57 4ZZ -0.11227 -0.41206 1.89286 1.09285 1.88593
58 4XY -0.28170 0.32311 -0.16971 -0.18708 -0.27005
59 4XZ -0.09658 0.35315 -0.16742 -0.15073 -0.05587
60 4YZ -0.05576 0.20389 -0.15073 0.00662 -0.03225
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.07349
2 2S -0.17321 0.57487
3 2PX 0.00000 0.00000 0.34453
4 2PY 0.00000 0.00000 0.00000 0.34453
5 2PZ -0.08446 0.16311 0.00000 0.00000 0.63448
6 3S -0.23971 0.56465 0.00000 0.00000 0.50529
7 3PX 0.00000 0.00000 0.10659 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.10659 0.00000
9 3PZ -0.04447 0.10114 0.00000 0.00000 0.26083
10 4XX -0.01205 -0.00607 0.00000 -0.01330 -0.00775
11 4YY -0.01205 -0.00607 0.00000 0.01330 -0.00775
12 4ZZ -0.00751 -0.01711 0.00000 0.00000 -0.03741
13 4XY 0.00000 0.00000 -0.01535 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.02995 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.02995 0.00000
16 2 F 1S -0.00509 0.01551 0.00000 -0.00820 0.01231
17 2S 0.00826 -0.02701 0.00000 0.03857 -0.03743
18 2PX 0.00000 0.00000 0.06725 0.00000 0.00000
19 2PY 0.03912 -0.10438 0.00000 -0.29473 0.21143
20 2PZ 0.00548 0.00360 0.00000 0.19007 -0.12071
21 3S 0.05268 -0.13616 0.00000 -0.06586 -0.03610
22 3PX 0.00000 0.00000 0.03654 0.00000 0.00000
23 3PY 0.01447 -0.04158 0.00000 -0.17687 0.15265
24 3PZ 0.01120 -0.01577 0.00000 0.11224 -0.10103
25 4XX -0.00032 0.00148 0.00000 0.00446 -0.00143
26 4YY -0.00877 0.02137 0.00000 0.02234 -0.02491
27 4ZZ -0.00435 0.01071 0.00000 0.01085 0.00664
28 4XY 0.00000 0.00000 -0.00786 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00439 0.00000 0.00000
30 4YZ 0.00641 -0.01496 0.00000 -0.01390 -0.00195
31 3 F 1S -0.00509 0.01551 -0.00710 0.00410 0.01231
32 2S 0.00826 -0.02701 0.03341 -0.01929 -0.03743
33 2PX 0.03388 -0.09040 -0.20424 0.15674 0.18310
34 2PY -0.01956 0.05219 0.15674 -0.02325 -0.10571
35 2PZ 0.00548 0.00360 0.16461 -0.09504 -0.12071
36 3S 0.05268 -0.13616 -0.05704 0.03293 -0.03610
37 3PX 0.01253 -0.03601 -0.12352 0.09241 0.13220
38 3PY -0.00723 0.02079 0.09241 -0.01682 -0.07633
39 3PZ 0.01120 -0.01577 0.09720 -0.05612 -0.10103
40 4XX -0.00665 0.01640 0.01253 -0.01404 -0.01904
41 4YY -0.00243 0.00645 0.01068 0.00064 -0.00730
42 4ZZ -0.00435 0.01071 0.00940 -0.00543 0.00664
43 4XY 0.00422 -0.00995 -0.00971 0.00107 0.01174
44 4XZ 0.00555 -0.01295 -0.00933 0.00792 -0.00169
45 4YZ -0.00320 0.00748 0.00792 -0.00018 0.00098
46 4 F 1S -0.00509 0.01551 0.00710 0.00410 0.01231
47 2S 0.00826 -0.02701 -0.03341 -0.01929 -0.03743
48 2PX -0.03388 0.09040 -0.20424 -0.15674 -0.18310
49 2PY -0.01956 0.05219 -0.15674 -0.02325 -0.10571
50 2PZ 0.00548 0.00360 -0.16461 -0.09504 -0.12071
51 3S 0.05268 -0.13616 0.05704 0.03293 -0.03610
52 3PX -0.01253 0.03601 -0.12352 -0.09241 -0.13220
53 3PY -0.00723 0.02079 -0.09241 -0.01682 -0.07633
54 3PZ 0.01120 -0.01577 -0.09720 -0.05612 -0.10103
55 4XX -0.00665 0.01640 -0.01253 -0.01404 -0.01904
56 4YY -0.00243 0.00645 -0.01068 0.00064 -0.00730
57 4ZZ -0.00435 0.01071 -0.00940 -0.00543 0.00664
58 4XY -0.00422 0.00995 -0.00971 -0.00107 -0.01174
59 4XZ -0.00555 0.01295 -0.00933 -0.00792 0.00169
60 4YZ -0.00320 0.00748 -0.00792 -0.00018 0.00098
6 7 8 9 10
6 3S 0.82156
7 3PX 0.00000 0.04713
8 3PY 0.00000 0.00000 0.04713
9 3PZ 0.21693 0.00000 0.00000 0.11527
10 4XX -0.01522 0.00000 -0.00107 -0.00185 0.00317
11 4YY -0.01522 0.00000 0.00107 -0.00185 -0.00139
12 4ZZ -0.02783 0.00000 0.00000 -0.01778 -0.00028
13 4XY 0.00000 -0.00123 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.00727 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.00727 0.00000 0.00081
16 2 F 1S 0.05092 0.00000 0.00793 -0.00703 0.00275
17 2S -0.10551 0.00000 -0.01391 0.00840 -0.00744
18 2PX 0.00000 0.08470 0.00000 0.00000 0.00000
19 2PY -0.00008 0.00000 -0.04343 0.08787 0.01593
20 2PZ -0.17615 0.00000 0.10216 -0.02164 -0.00215
21 3S -0.21129 0.00000 -0.04718 0.00791 -0.00064
22 3PX 0.00000 0.05361 0.00000 0.00000 0.00000
23 3PY 0.03749 0.00000 -0.02016 0.06254 0.00918
24 3PZ -0.14919 0.00000 0.06167 -0.02243 -0.00065
25 4XX -0.00002 0.00000 0.00125 -0.00040 -0.00022
26 4YY 0.00287 0.00000 0.00315 -0.00829 -0.00147
27 4ZZ 0.01082 0.00000 0.00326 0.00374 -0.00106
28 4XY 0.00000 -0.00400 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00238 0.00000 0.00000 0.00000
30 4YZ -0.00940 0.00000 -0.00414 -0.00279 0.00068
31 3 F 1S 0.05092 0.00687 -0.00397 -0.00703 -0.00291
32 2S -0.10551 -0.01204 0.00695 0.00840 0.00879
33 2PX -0.00007 -0.01140 0.05548 0.07610 0.00751
34 2PY 0.00004 0.05548 0.05267 -0.04394 0.02220
35 2PZ -0.17615 0.08847 -0.05108 -0.02164 0.02264
36 3S -0.21129 -0.04086 0.02359 0.00791 0.00832
37 3PX 0.03247 -0.00172 0.03195 0.05416 0.00476
38 3PY -0.01875 0.03195 0.03517 -0.03127 0.01587
39 3PZ -0.14919 0.05341 -0.03084 -0.02243 0.01602
40 4XX 0.00215 0.00082 -0.00393 -0.00632 0.00019
41 4YY 0.00070 0.00299 0.00174 -0.00237 0.00081
42 4ZZ 0.01082 0.00282 -0.00163 0.00374 0.00065
43 4XY -0.00145 -0.00182 -0.00126 0.00395 -0.00062
44 4XZ -0.00814 -0.00251 0.00282 -0.00242 -0.00062
45 4YZ 0.00470 0.00282 0.00075 0.00140 0.00054
46 4 F 1S 0.05092 -0.00687 -0.00397 -0.00703 -0.00291
47 2S -0.10551 0.01204 0.00695 0.00840 0.00879
48 2PX 0.00007 -0.01140 -0.05548 -0.07610 -0.00751
49 2PY 0.00004 -0.05548 0.05267 -0.04394 0.02220
50 2PZ -0.17615 -0.08847 -0.05108 -0.02164 0.02264
51 3S -0.21129 0.04086 0.02359 0.00791 0.00832
52 3PX -0.03247 -0.00172 -0.03195 -0.05416 -0.00476
53 3PY -0.01875 -0.03195 0.03517 -0.03127 0.01587
54 3PZ -0.14919 -0.05341 -0.03084 -0.02243 0.01602
55 4XX 0.00215 -0.00082 -0.00393 -0.00632 0.00019
56 4YY 0.00070 -0.00299 0.00174 -0.00237 0.00081
57 4ZZ 0.01082 -0.00282 -0.00163 0.00374 0.00065
58 4XY 0.00145 -0.00182 0.00126 -0.00395 0.00062
59 4XZ 0.00814 -0.00251 -0.00282 0.00242 0.00062
60 4YZ 0.00470 -0.00282 0.00075 0.00140 0.00054
11 12 13 14 15
11 4YY 0.00317
12 4ZZ -0.00028 0.00366
13 4XY 0.00000 0.00000 0.00304
14 4XZ 0.00000 0.00000 0.00094 0.00359
15 4YZ -0.00081 0.00000 0.00000 0.00000 0.00359
16 2 F 1S -0.00480 -0.00007 0.00000 0.00000 0.00406
17 2S 0.01420 0.00087 0.00000 0.00000 -0.01183
18 2PX 0.00000 0.00000 0.03064 -0.01034 0.00000
19 2PY -0.01143 -0.01524 0.00000 0.00000 0.03551
20 2PZ 0.03091 -0.01179 0.00000 0.00000 0.00308
21 3S 0.01131 0.00092 0.00000 0.00000 -0.00381
22 3PX 0.00000 0.00000 0.02150 -0.00674 0.00000
23 3PY -0.00814 -0.01038 0.00000 0.00000 0.02256
24 3PZ 0.02158 -0.00720 0.00000 0.00000 0.00323
25 4XX 0.00033 -0.00002 0.00000 0.00000 -0.00044
26 4YY 0.00157 0.00124 0.00000 0.00000 -0.00269
27 4ZZ 0.00122 -0.00083 0.00000 0.00000 -0.00053
28 4XY 0.00000 0.00000 -0.00083 0.00102 0.00000
29 4XZ 0.00000 0.00000 0.00020 -0.00035 0.00000
30 4YZ -0.00130 0.00089 0.00000 0.00000 0.00096
31 3 F 1S 0.00086 -0.00007 0.00377 0.00352 -0.00203
32 2S -0.00203 0.00087 -0.01082 -0.01024 0.00591
33 2PX -0.00362 -0.01320 0.01951 0.02405 -0.01985
34 2PY -0.02444 0.00762 0.00643 -0.01985 0.00113
35 2PZ 0.00611 -0.01179 -0.01653 0.00267 -0.00154
36 3S 0.00235 0.00092 -0.00597 -0.00330 0.00191
37 3PX -0.00386 -0.00899 0.01287 0.01523 -0.01269
38 3PY -0.01639 0.00519 0.00498 -0.01269 0.00058
39 3PZ 0.00490 -0.00720 -0.01112 0.00280 -0.00162
40 4XX -0.00009 0.00092 -0.00152 -0.00146 0.00172
41 4YY -0.00071 0.00029 -0.00028 -0.00125 -0.00016
42 4ZZ -0.00049 -0.00083 -0.00114 -0.00046 0.00026
43 4XY 0.00062 -0.00063 0.00041 0.00123 -0.00012
44 4XZ 0.00008 0.00077 0.00091 0.00064 -0.00057
45 4YZ -0.00022 -0.00044 -0.00041 -0.00057 -0.00002
46 4 F 1S 0.00086 -0.00007 -0.00377 -0.00352 -0.00203
47 2S -0.00203 0.00087 0.01082 0.01024 0.00591
48 2PX 0.00362 0.01320 0.01951 0.02405 0.01985
49 2PY -0.02444 0.00762 -0.00643 0.01985 0.00113
50 2PZ 0.00611 -0.01179 0.01653 -0.00267 -0.00154
51 3S 0.00235 0.00092 0.00597 0.00330 0.00191
52 3PX 0.00386 0.00899 0.01287 0.01523 0.01269
53 3PY -0.01639 0.00519 -0.00498 0.01269 0.00058
54 3PZ 0.00490 -0.00720 0.01112 -0.00280 -0.00162
55 4XX -0.00009 0.00092 0.00152 0.00146 0.00172
56 4YY -0.00071 0.00029 0.00028 0.00125 -0.00016
57 4ZZ -0.00049 -0.00083 0.00114 0.00046 0.00026
58 4XY -0.00062 0.00063 0.00041 0.00123 0.00012
59 4XZ -0.00008 -0.00077 0.00091 0.00064 0.00057
60 4YZ -0.00022 -0.00044 0.00041 0.00057 -0.00002
16 17 18 19 20
16 2 F 1S 2.08810
17 2S -0.21541 0.56738
18 2PX 0.00000 0.00000 0.89611
19 2PY -0.02988 0.03692 0.00000 0.64497
20 2PZ 0.01420 -0.01348 0.00000 0.12634 0.85077
21 3S -0.24781 0.59877 0.00000 0.16187 -0.08358
22 3PX 0.00000 0.00000 0.60454 0.00000 0.00000
23 3PY -0.01073 0.01088 0.00000 0.41627 0.09700
24 3PZ 0.00617 -0.00409 0.00000 0.09125 0.57098
25 4XX -0.01699 0.00428 0.00000 -0.00324 0.00470
26 4YY -0.02263 0.01699 0.00000 -0.04793 0.00207
27 4ZZ -0.01735 0.00533 0.00000 -0.00307 0.02121
28 4XY 0.00000 0.00000 -0.02638 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01280 0.00000 0.00000
30 4YZ 0.00242 -0.00571 0.00000 0.01030 -0.02316
31 3 F 1S 0.00077 0.00331 0.01118 -0.00853 -0.00891
32 2S 0.00331 -0.01387 -0.03483 0.02196 0.01885
33 2PX -0.00180 0.00160 0.03638 -0.05820 -0.04582
34 2PY 0.01395 -0.04114 -0.08660 0.11998 -0.00694
35 2PZ -0.00891 0.01885 -0.02892 -0.03621 0.02734
36 3S -0.01717 0.02360 -0.04089 0.02431 0.06646
37 3PX 0.00378 -0.00837 0.03535 -0.04252 -0.05797
38 3PY 0.00566 -0.02157 -0.05945 0.08447 -0.00561
39 3PZ -0.00723 0.01562 -0.03264 -0.02763 0.03693
40 4XX 0.00166 -0.00288 -0.00741 0.00275 0.00564
41 4YY 0.00188 -0.00365 0.00049 -0.00335 -0.00023
42 4ZZ 0.00219 -0.00395 -0.00611 0.00255 -0.00455
43 4XY -0.00016 0.00088 0.00271 0.00303 -0.00148
44 4XZ -0.00003 0.00032 0.00186 -0.00328 -0.00031
45 4YZ 0.00040 -0.00092 -0.00268 0.00102 0.00355
46 4 F 1S 0.00077 0.00331 -0.01118 -0.00853 -0.00891
47 2S 0.00331 -0.01387 0.03483 0.02196 0.01885
48 2PX 0.00180 -0.00160 0.03638 0.05820 0.04582
49 2PY 0.01395 -0.04114 0.08660 0.11998 -0.00694
50 2PZ -0.00891 0.01885 0.02892 -0.03621 0.02734
51 3S -0.01717 0.02360 0.04089 0.02431 0.06646
52 3PX -0.00378 0.00837 0.03535 0.04252 0.05797
53 3PY 0.00566 -0.02157 0.05945 0.08447 -0.00561
54 3PZ -0.00723 0.01562 0.03264 -0.02763 0.03693
55 4XX 0.00166 -0.00288 0.00741 0.00275 0.00564
56 4YY 0.00188 -0.00365 -0.00049 -0.00335 -0.00023
57 4ZZ 0.00219 -0.00395 0.00611 0.00255 -0.00455
58 4XY 0.00016 -0.00088 0.00271 -0.00303 0.00148
59 4XZ 0.00003 -0.00032 0.00186 0.00328 0.00031
60 4YZ 0.00040 -0.00092 0.00268 0.00102 0.00355
21 22 23 24 25
21 3S 0.69250
22 3PX 0.00000 0.40842
23 3PY 0.08013 0.00000 0.27251
24 3PZ -0.04298 0.00000 0.06669 0.38553
25 4XX 0.00270 0.00000 -0.00190 0.00301 0.00024
26 4YY 0.00545 0.00000 -0.03068 0.00098 0.00064
27 4ZZ -0.00001 0.00000 -0.00091 0.01359 0.00038
28 4XY 0.00000 -0.01780 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00849 0.00000 0.00000 0.00000
30 4YZ 0.00099 0.00000 0.00572 -0.01489 -0.00031
31 3 F 1S -0.01717 0.00679 0.00045 -0.00723 0.00170
32 2S 0.02360 -0.02286 0.00354 0.01562 -0.00280
33 2PX 0.00061 0.02804 -0.03829 -0.04025 0.00066
34 2PY -0.04757 -0.05522 0.09178 -0.01446 0.00025
35 2PZ 0.06646 -0.03384 -0.04740 0.03693 0.00013
36 3S 0.07393 -0.02410 0.00066 0.04880 -0.00250
37 3PX -0.01148 0.02572 -0.02696 -0.04583 0.00031
38 3PY -0.02120 -0.03738 0.06287 -0.00965 0.00013
39 3PZ 0.04880 -0.03127 -0.03487 0.03804 0.00022
40 4XX -0.00337 -0.00526 0.00183 0.00449 -0.00011
41 4YY -0.00515 0.00027 -0.00181 -0.00043 0.00000
42 4ZZ -0.00360 -0.00464 0.00167 -0.00313 -0.00008
43 4XY 0.00293 0.00184 0.00147 -0.00077 -0.00003
44 4XZ -0.00034 0.00166 -0.00187 -0.00051 0.00005
45 4YZ -0.00180 -0.00205 0.00091 0.00219 0.00002
46 4 F 1S -0.01717 -0.00679 0.00045 -0.00723 0.00170
47 2S 0.02360 0.02286 0.00354 0.01562 -0.00280
48 2PX -0.00061 0.02804 0.03829 0.04025 -0.00066
49 2PY -0.04757 0.05522 0.09178 -0.01446 0.00025
50 2PZ 0.06646 0.03384 -0.04740 0.03693 0.00013
51 3S 0.07393 0.02410 0.00066 0.04880 -0.00250
52 3PX 0.01148 0.02572 0.02696 0.04583 -0.00031
53 3PY -0.02120 0.03738 0.06287 -0.00965 0.00013
54 3PZ 0.04880 0.03127 -0.03487 0.03804 0.00022
55 4XX -0.00337 0.00526 0.00183 0.00449 -0.00011
56 4YY -0.00515 -0.00027 -0.00181 -0.00043 0.00000
57 4ZZ -0.00360 0.00464 0.00167 -0.00313 -0.00008
58 4XY -0.00293 0.00184 -0.00147 0.00077 0.00003
59 4XZ 0.00034 0.00166 0.00187 0.00051 -0.00005
60 4YZ -0.00180 0.00205 0.00091 0.00219 0.00002
26 27 28 29 30
26 4YY 0.00518
27 4ZZ 0.00097 0.00123
28 4XY 0.00000 0.00000 0.00096
29 4XZ 0.00000 0.00000 -0.00041 0.00023
30 4YZ -0.00155 -0.00112 0.00000 0.00000 0.00141
31 3 F 1S 0.00184 0.00219 -0.00019 0.00033 -0.00023
32 2S -0.00373 -0.00395 0.00083 -0.00064 0.00074
33 2PX -0.00464 -0.00085 0.00266 -0.00135 -0.00142
34 2PY -0.00595 -0.00657 -0.00453 -0.00083 0.00423
35 2PZ 0.00528 -0.00455 0.00220 0.00292 -0.00204
36 3S -0.00601 -0.00360 0.00235 -0.00172 0.00061
37 3PX -0.00279 -0.00088 0.00128 -0.00060 -0.00056
38 3PY -0.00446 -0.00486 -0.00288 -0.00075 0.00317
39 3PZ 0.00383 -0.00313 0.00208 0.00164 -0.00154
40 4XX 0.00074 -0.00004 0.00002 0.00001 -0.00010
41 4YY 0.00042 -0.00021 -0.00030 0.00007 -0.00006
42 4ZZ -0.00018 -0.00011 0.00014 0.00005 -0.00005
43 4XY -0.00074 0.00012 0.00020 -0.00002 0.00013
44 4XZ -0.00014 -0.00002 0.00002 -0.00009 0.00023
45 4YZ 0.00013 0.00007 -0.00006 0.00005 -0.00025
46 4 F 1S 0.00184 0.00219 0.00019 -0.00033 -0.00023
47 2S -0.00373 -0.00395 -0.00083 0.00064 0.00074
48 2PX 0.00464 0.00085 0.00266 -0.00135 0.00142
49 2PY -0.00595 -0.00657 0.00453 0.00083 0.00423
50 2PZ 0.00528 -0.00455 -0.00220 -0.00292 -0.00204
51 3S -0.00601 -0.00360 -0.00235 0.00172 0.00061
52 3PX 0.00279 0.00088 0.00128 -0.00060 0.00056
53 3PY -0.00446 -0.00486 0.00288 0.00075 0.00317
54 3PZ 0.00383 -0.00313 -0.00208 -0.00164 -0.00154
55 4XX 0.00074 -0.00004 -0.00002 -0.00001 -0.00010
56 4YY 0.00042 -0.00021 0.00030 -0.00007 -0.00006
57 4ZZ -0.00018 -0.00011 -0.00014 -0.00005 -0.00005
58 4XY 0.00074 -0.00012 0.00020 -0.00002 -0.00013
59 4XZ 0.00014 0.00002 0.00002 -0.00009 -0.00023
60 4YZ 0.00013 0.00007 0.00006 -0.00005 -0.00025
31 32 33 34 35
31 3 F 1S 2.08810
32 2S -0.21541 0.56738
33 2PX -0.02587 0.03198 0.70775
34 2PY 0.01494 -0.01846 0.10874 0.83332
35 2PZ 0.01420 -0.01348 0.10942 -0.06317 0.85077
36 3S -0.24781 0.59877 0.14019 -0.08094 -0.08358
37 3PX -0.00929 0.00942 0.46334 0.08152 0.08400
38 3PY 0.00537 -0.00544 0.08152 0.55747 -0.04850
39 3PZ 0.00617 -0.00409 0.07902 -0.04562 0.57098
40 4XX -0.02122 0.01381 -0.04172 0.00124 0.00272
41 4YY -0.01840 0.00746 -0.00259 0.02434 0.00404
42 4ZZ -0.01735 0.00533 -0.00266 0.00153 0.02121
43 4XY 0.00282 -0.00636 0.01275 -0.02259 0.00132
44 4XZ 0.00210 -0.00494 0.01092 0.00108 -0.02005
45 4YZ -0.00121 0.00285 0.00108 0.01218 0.01158
46 4 F 1S 0.00077 0.00331 -0.01298 -0.00542 -0.00891
47 2S 0.00331 -0.01387 0.03643 0.01918 0.01885
48 2PX 0.01298 -0.03643 0.16178 0.01420 0.01690
49 2PY -0.00542 0.01918 -0.01420 -0.00543 0.04315
50 2PZ -0.00891 0.01885 -0.01690 0.04315 0.02734
51 3S -0.01717 0.02360 0.04150 0.02326 0.06646
52 3PX 0.00301 -0.01449 0.11634 0.01269 0.02413
53 3PY -0.00610 0.01803 -0.00424 0.00348 0.05301
54 3PZ -0.00723 0.01562 -0.00761 0.04209 0.03693
55 4XX 0.00195 -0.00412 -0.00179 0.00510 0.00235
56 4YY 0.00159 -0.00241 0.00473 0.00120 0.00307
57 4ZZ 0.00219 -0.00395 0.00526 0.00402 -0.00455
58 4XY -0.00003 -0.00005 0.00399 0.00383 0.00367
59 4XZ 0.00037 -0.00096 0.00381 0.00156 0.00323
60 4YZ -0.00017 0.00018 0.00215 -0.00093 -0.00151
36 37 38 39 40
36 3S 0.69250
37 3PX 0.06940 0.30649
38 3PY -0.04007 0.05885 0.37444
39 3PZ -0.04298 0.05776 -0.03335 0.38553
40 4XX 0.00477 -0.02702 0.00018 0.00149 0.00371
41 4YY 0.00339 -0.00120 0.01611 0.00251 0.00088
42 4ZZ -0.00001 -0.00079 0.00045 0.01359 0.00082
43 4XY -0.00138 0.00801 -0.01490 0.00101 -0.00139
44 4XZ 0.00086 0.00641 0.00120 -0.01290 -0.00123
45 4YZ -0.00050 0.00120 0.00780 0.00745 0.00035
46 4 F 1S -0.01717 -0.00301 -0.00610 -0.00723 0.00195
47 2S 0.02360 0.01449 0.01803 0.01562 -0.00412
48 2PX -0.04150 0.11634 0.00424 0.00761 0.00179
49 2PY 0.02326 -0.01269 0.00348 0.04209 0.00510
50 2PZ 0.06646 -0.02413 0.05301 0.03693 0.00235
51 3S 0.07393 0.01262 0.02054 0.04880 -0.00690
52 3PX -0.01262 0.08144 0.00521 0.01456 0.00049
53 3PY 0.02054 -0.00521 0.00715 0.04451 0.00316
54 3PZ 0.04880 -0.01456 0.04451 0.03804 0.00137
55 4XX -0.00690 -0.00049 0.00316 0.00137 0.00106
56 4YY -0.00162 0.00300 0.00116 0.00268 -0.00001
57 4ZZ -0.00360 0.00377 0.00319 -0.00313 -0.00026
58 4XY -0.00058 0.00278 0.00265 0.00284 0.00035
59 4XZ -0.00139 0.00279 0.00140 0.00215 0.00018
60 4YZ 0.00119 0.00121 -0.00022 -0.00065 0.00002
41 42 43 44 45
41 4YY 0.00124
42 4ZZ 0.00053 0.00123
43 4XY -0.00107 -0.00030 0.00128
44 4XZ -0.00038 -0.00097 0.00043 0.00111
45 4YZ 0.00058 0.00056 -0.00049 -0.00051 0.00052
46 4 F 1S 0.00159 0.00219 0.00003 -0.00037 -0.00017
47 2S -0.00241 -0.00395 0.00005 0.00096 0.00018
48 2PX -0.00473 -0.00526 0.00399 0.00381 -0.00215
49 2PY 0.00120 0.00402 -0.00383 -0.00156 -0.00093
50 2PZ 0.00307 -0.00455 -0.00367 -0.00323 -0.00151
51 3S -0.00162 -0.00360 0.00058 0.00139 0.00119
52 3PX -0.00300 -0.00377 0.00278 0.00279 -0.00121
53 3PY 0.00116 0.00319 -0.00265 -0.00140 -0.00022
54 3PZ 0.00268 -0.00313 -0.00284 -0.00215 -0.00065
55 4XX -0.00001 -0.00026 -0.00035 -0.00018 0.00002
56 4YY 0.00002 0.00000 -0.00015 0.00000 -0.00002
57 4ZZ 0.00000 -0.00011 -0.00002 -0.00007 -0.00002
58 4XY 0.00015 0.00002 -0.00032 -0.00006 0.00006
59 4XZ 0.00000 0.00007 -0.00006 -0.00033 0.00009
60 4YZ -0.00002 -0.00002 -0.00006 -0.00009 -0.00002
46 47 48 49 50
46 4 F 1S 2.08810
47 2S -0.21541 0.56738
48 2PX 0.02587 -0.03198 0.70775
49 2PY 0.01494 -0.01846 -0.10874 0.83332
50 2PZ 0.01420 -0.01348 -0.10942 -0.06317 0.85077
51 3S -0.24781 0.59877 -0.14019 -0.08094 -0.08358
52 3PX 0.00929 -0.00942 0.46334 -0.08152 -0.08400
53 3PY 0.00537 -0.00544 -0.08152 0.55747 -0.04850
54 3PZ 0.00617 -0.00409 -0.07902 -0.04562 0.57098
55 4XX -0.02122 0.01381 0.04172 0.00124 0.00272
56 4YY -0.01840 0.00746 0.00259 0.02434 0.00404
57 4ZZ -0.01735 0.00533 0.00266 0.00153 0.02121
58 4XY -0.00282 0.00636 0.01275 0.02259 -0.00132
59 4XZ -0.00210 0.00494 0.01092 -0.00108 0.02005
60 4YZ -0.00121 0.00285 -0.00108 0.01218 0.01158
51 52 53 54 55
51 3S 0.69250
52 3PX -0.06940 0.30649
53 3PY -0.04007 -0.05885 0.37444
54 3PZ -0.04298 -0.05776 -0.03335 0.38553
55 4XX 0.00477 0.02702 0.00018 0.00149 0.00371
56 4YY 0.00339 0.00120 0.01611 0.00251 0.00088
57 4ZZ -0.00001 0.00079 0.00045 0.01359 0.00082
58 4XY 0.00138 0.00801 0.01490 -0.00101 0.00139
59 4XZ -0.00086 0.00641 -0.00120 0.01290 0.00123
60 4YZ -0.00050 -0.00120 0.00780 0.00745 0.00035
56 57 58 59 60
56 4YY 0.00124
57 4ZZ 0.00053 0.00123
58 4XY 0.00107 0.00030 0.00128
59 4XZ 0.00038 0.00097 0.00043 0.00111
60 4YZ 0.00058 0.00056 0.00049 0.00051 0.00052
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07349
2 2S -0.03849 0.57487
3 2PX 0.00000 0.00000 0.34453
4 2PY 0.00000 0.00000 0.00000 0.34453
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63448
6 3S -0.04120 0.43789 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.05535 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.05535 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13545
10 4XX -0.00061 -0.00386 0.00000 0.00000 0.00000
11 4YY -0.00061 -0.00386 0.00000 0.00000 0.00000
12 4ZZ -0.00038 -0.01088 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 F 1S 0.00000 0.00004 0.00000 -0.00005 -0.00004
17 2S 0.00000 -0.00111 0.00000 0.00275 0.00132
18 2PX 0.00000 0.00000 0.00125 0.00000 0.00000
19 2PY -0.00004 0.00592 0.00000 0.02519 0.01088
20 2PZ 0.00000 0.00010 0.00000 0.00978 0.00084
21 3S 0.00128 -0.02462 0.00000 -0.01189 0.00323
22 3PX 0.00000 0.00000 0.00470 0.00000 0.00000
23 3PY -0.00093 0.01410 0.00000 0.04026 0.02691
24 3PZ 0.00036 -0.00265 0.00000 0.01979 -0.00419
25 4XX 0.00000 0.00007 0.00000 0.00028 0.00005
26 4YY -0.00023 0.00476 0.00000 0.00516 0.00447
27 4ZZ -0.00003 0.00095 0.00000 0.00149 -0.00002
28 4XY 0.00000 0.00000 0.00089 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00025 0.00000 0.00000
30 4YZ -0.00014 0.00227 0.00000 0.00278 -0.00002
31 3 F 1S 0.00000 0.00004 -0.00004 -0.00001 -0.00004
32 2S 0.00000 -0.00111 0.00206 0.00069 0.00132
33 2PX -0.00003 0.00444 0.01214 0.00706 0.00816
34 2PY -0.00001 0.00148 0.00706 0.00017 0.00272
35 2PZ 0.00000 0.00010 0.00733 0.00244 0.00084
36 3S 0.00128 -0.02462 -0.00892 -0.00297 0.00323
37 3PX -0.00070 0.01058 0.01711 0.01426 0.02019
38 3PY -0.00023 0.00353 0.01426 -0.00067 0.00673
39 3PZ 0.00036 -0.00265 0.01484 0.00495 -0.00419
40 4XX -0.00013 0.00292 0.00170 0.00202 0.00271
41 4YY -0.00002 0.00058 0.00128 0.00000 0.00050
42 4ZZ -0.00003 0.00095 0.00111 0.00037 -0.00002
43 4XY -0.00008 0.00132 0.00133 0.00001 0.00130
44 4XZ -0.00010 0.00170 0.00127 0.00088 -0.00002
45 4YZ -0.00003 0.00057 0.00088 0.00000 -0.00001
46 4 F 1S 0.00000 0.00004 -0.00004 -0.00001 -0.00004
47 2S 0.00000 -0.00111 0.00206 0.00069 0.00132
48 2PX -0.00003 0.00444 0.01214 0.00706 0.00816
49 2PY -0.00001 0.00148 0.00706 0.00017 0.00272
50 2PZ 0.00000 0.00010 0.00733 0.00244 0.00084
51 3S 0.00128 -0.02462 -0.00892 -0.00297 0.00323
52 3PX -0.00070 0.01058 0.01711 0.01426 0.02019
53 3PY -0.00023 0.00353 0.01426 -0.00067 0.00673
54 3PZ 0.00036 -0.00265 0.01484 0.00495 -0.00419
55 4XX -0.00013 0.00292 0.00170 0.00202 0.00271
56 4YY -0.00002 0.00058 0.00128 0.00000 0.00050
57 4ZZ -0.00003 0.00095 0.00111 0.00037 -0.00002
58 4XY -0.00008 0.00132 0.00133 0.00001 0.00130
59 4XZ -0.00010 0.00170 0.00127 0.00088 -0.00002
60 4YZ -0.00003 0.00057 0.00088 0.00000 -0.00001
6 7 8 9 10
6 3S 0.82156
7 3PX 0.00000 0.04713
8 3PY 0.00000 0.00000 0.04713
9 3PZ 0.00000 0.00000 0.00000 0.11527
10 4XX -0.01020 0.00000 0.00000 0.00000 0.00317
11 4YY -0.01020 0.00000 0.00000 0.00000 -0.00046
12 4ZZ -0.01865 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 F 1S 0.00145 0.00000 0.00048 0.00021 0.00000
17 2S -0.01811 0.00000 -0.00442 -0.00132 -0.00011
18 2PX 0.00000 0.00759 0.00000 0.00000 0.00000
19 2PY 0.00001 0.00000 0.00403 0.00793 -0.00032
20 2PZ -0.00843 0.00000 0.00922 -0.00097 -0.00002
21 3S -0.08074 0.00000 -0.02445 -0.00203 -0.00008
22 3PX 0.00000 0.01980 0.00000 0.00000 0.00000
23 3PY -0.01495 0.00000 0.00345 0.01673 -0.00232
24 3PZ -0.02943 0.00000 0.01650 -0.00532 -0.00008
25 4XX 0.00000 0.00000 0.00045 0.00007 -0.00001
26 4YY 0.00091 0.00000 0.00110 0.00222 -0.00017
27 4ZZ 0.00258 0.00000 0.00133 -0.00040 -0.00005
28 4XY 0.00000 0.00067 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00020 0.00000 0.00000 0.00000
30 4YZ 0.00084 0.00000 0.00029 0.00026 -0.00005
31 3 F 1S 0.00145 0.00036 0.00012 0.00021 -0.00004
32 2S -0.01811 -0.00331 -0.00110 -0.00132 0.00100
33 2PX 0.00001 0.00054 0.00438 0.00595 -0.00065
34 2PY 0.00000 0.00438 0.00232 0.00198 0.00189
35 2PZ -0.00843 0.00692 0.00231 -0.00097 0.00191
36 3S -0.08074 -0.01834 -0.00611 -0.00203 0.00208
37 3PX -0.01121 0.00006 0.00748 0.01255 -0.00106
38 3PY -0.00374 0.00748 0.00824 0.00418 0.00384
39 3PZ -0.02943 0.01237 0.00412 -0.00532 0.00384
40 4XX 0.00063 0.00021 0.00098 0.00155 0.00003
41 4YY 0.00017 0.00106 -0.00019 0.00048 0.00016
42 4ZZ 0.00258 0.00099 0.00033 -0.00040 0.00012
43 4XY 0.00011 0.00006 0.00010 0.00026 0.00010
44 4XZ 0.00063 0.00008 0.00019 0.00019 0.00010
45 4YZ 0.00021 0.00019 0.00003 0.00006 0.00009
46 4 F 1S 0.00145 0.00036 0.00012 0.00021 -0.00004
47 2S -0.01811 -0.00331 -0.00110 -0.00132 0.00100
48 2PX 0.00001 0.00054 0.00438 0.00595 -0.00065
49 2PY 0.00000 0.00438 0.00232 0.00198 0.00189
50 2PZ -0.00843 0.00692 0.00231 -0.00097 0.00191
51 3S -0.08074 -0.01834 -0.00611 -0.00203 0.00208
52 3PX -0.01121 0.00006 0.00748 0.01255 -0.00106
53 3PY -0.00374 0.00748 0.00824 0.00418 0.00384
54 3PZ -0.02943 0.01237 0.00412 -0.00532 0.00384
55 4XX 0.00063 0.00021 0.00098 0.00155 0.00003
56 4YY 0.00017 0.00106 -0.00019 0.00048 0.00016
57 4ZZ 0.00258 0.00099 0.00033 -0.00040 0.00012
58 4XY 0.00011 0.00006 0.00010 0.00026 0.00010
59 4XZ 0.00063 0.00008 0.00019 0.00019 0.00010
60 4YZ 0.00021 0.00019 0.00003 0.00006 0.00009
11 12 13 14 15
11 4YY 0.00317
12 4ZZ -0.00009 0.00366
13 4XY 0.00000 0.00000 0.00304
14 4XZ 0.00000 0.00000 0.00000 0.00359
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00359
16 2 F 1S -0.00008 0.00000 0.00000 0.00000 -0.00006
17 2S 0.00208 0.00004 0.00000 0.00000 0.00133
18 2PX 0.00000 0.00000 0.00188 0.00031 0.00000
19 2PY 0.00171 0.00105 0.00000 0.00000 0.00504
20 2PZ 0.00338 0.00001 0.00000 0.00000 -0.00007
21 3S 0.00327 0.00016 0.00000 0.00000 0.00052
22 3PX 0.00000 0.00000 0.00422 0.00065 0.00000
23 3PY 0.00272 0.00341 0.00000 0.00000 0.00376
24 3PZ 0.00599 -0.00036 0.00000 0.00000 0.00021
25 4XX 0.00004 0.00000 0.00000 0.00000 0.00004
26 4YY 0.00046 0.00030 0.00000 0.00000 0.00074
27 4ZZ 0.00029 -0.00004 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00018 0.00014 0.00000
29 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000
30 4YZ 0.00036 -0.00001 0.00000 0.00000 0.00002
31 3 F 1S 0.00000 0.00000 -0.00005 -0.00004 -0.00001
32 2S -0.00010 0.00004 0.00107 0.00100 0.00033
33 2PX 0.00022 0.00079 0.00195 0.00238 0.00148
34 2PY 0.00001 0.00026 -0.00014 0.00148 0.00001
35 2PZ 0.00021 0.00001 0.00123 -0.00006 -0.00002
36 3S 0.00040 0.00016 0.00071 0.00039 0.00013
37 3PX 0.00110 0.00256 0.00131 0.00154 0.00145
38 3PY -0.00085 0.00085 0.00027 0.00145 -0.00002
39 3PZ 0.00080 -0.00036 0.00127 0.00016 0.00005
40 4XX -0.00002 0.00018 0.00025 0.00024 0.00030
41 4YY -0.00003 0.00003 0.00000 0.00018 0.00000
42 4ZZ -0.00005 -0.00004 0.00017 0.00000 0.00000
43 4XY 0.00000 0.00009 0.00001 0.00020 0.00000
44 4XZ -0.00001 0.00000 0.00015 0.00001 0.00001
45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000
46 4 F 1S 0.00000 0.00000 -0.00005 -0.00004 -0.00001
47 2S -0.00010 0.00004 0.00107 0.00100 0.00033
48 2PX 0.00022 0.00079 0.00195 0.00238 0.00148
49 2PY 0.00001 0.00026 -0.00014 0.00148 0.00001
50 2PZ 0.00021 0.00001 0.00123 -0.00006 -0.00002
51 3S 0.00040 0.00016 0.00071 0.00039 0.00013
52 3PX 0.00110 0.00256 0.00131 0.00154 0.00145
53 3PY -0.00085 0.00085 0.00027 0.00145 -0.00002
54 3PZ 0.00080 -0.00036 0.00127 0.00016 0.00005
55 4XX -0.00002 0.00018 0.00025 0.00024 0.00030
56 4YY -0.00003 0.00003 0.00000 0.00018 0.00000
57 4ZZ -0.00005 -0.00004 0.00017 0.00000 0.00000
58 4XY 0.00000 0.00009 0.00001 0.00020 0.00000
59 4XZ -0.00001 0.00000 0.00015 0.00001 0.00001
60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000
16 17 18 19 20
16 2 F 1S 2.08810
17 2S -0.05263 0.56738
18 2PX 0.00000 0.00000 0.89611
19 2PY 0.00000 0.00000 0.00000 0.64497
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.85077
21 3S -0.04253 0.45717 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.30198 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.20793 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.28522
25 4XX -0.00039 0.00191 0.00000 0.00000 0.00000
26 4YY -0.00052 0.00760 0.00000 0.00000 0.00000
27 4ZZ -0.00040 0.00238 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.00001 -0.00002 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 3S -0.00001 0.00018 -0.00022 -0.00022 0.00000
37 3PX -0.00001 0.00012 -0.00021 -0.00076 0.00000
38 3PY 0.00001 -0.00054 -0.00106 -0.00224 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016
40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000
41 4YY 0.00000 -0.00001 0.00000 0.00001 0.00000
42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 2PY 0.00000 0.00000 -0.00001 -0.00002 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00001 0.00018 -0.00022 -0.00022 0.00000
52 3PX -0.00001 0.00012 -0.00021 -0.00076 0.00000
53 3PY 0.00001 -0.00054 -0.00106 -0.00224 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016
55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000
56 4YY 0.00000 -0.00001 0.00000 0.00001 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.69250
22 3PX 0.00000 0.40842
23 3PY 0.00000 0.00000 0.27251
24 3PZ 0.00000 0.00000 0.00000 0.38553
25 4XX 0.00192 0.00000 0.00000 0.00000 0.00024
26 4YY 0.00387 0.00000 0.00000 0.00000 0.00021
27 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00013
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000
32 2S 0.00018 -0.00033 -0.00009 0.00000 0.00000
33 2PX 0.00000 -0.00017 -0.00068 0.00000 0.00000
34 2PY -0.00044 -0.00098 -0.00243 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00016 0.00000
36 3S 0.00386 -0.00153 -0.00007 0.00000 -0.00006
37 3PX 0.00073 -0.00064 -0.00360 0.00000 -0.00001
38 3PY -0.00233 -0.00499 -0.01126 0.00000 0.00001
39 3PZ 0.00000 0.00000 0.00000 0.00199 0.00000
40 4XX -0.00008 -0.00011 -0.00012 0.00000 0.00000
41 4YY -0.00023 0.00002 0.00018 0.00000 0.00000
42 4ZZ -0.00004 -0.00009 -0.00006 0.00000 0.00000
43 4XY -0.00010 -0.00005 0.00012 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000
46 4 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000
47 2S 0.00018 -0.00033 -0.00009 0.00000 0.00000
48 2PX 0.00000 -0.00017 -0.00068 0.00000 0.00000
49 2PY -0.00044 -0.00098 -0.00243 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00016 0.00000
51 3S 0.00386 -0.00153 -0.00007 0.00000 -0.00006
52 3PX 0.00073 -0.00064 -0.00360 0.00000 -0.00001
53 3PY -0.00233 -0.00499 -0.01126 0.00000 0.00001
54 3PZ 0.00000 0.00000 0.00000 0.00199 0.00000
55 4XX -0.00008 -0.00011 -0.00012 0.00000 0.00000
56 4YY -0.00023 0.00002 0.00018 0.00000 0.00000
57 4ZZ -0.00004 -0.00009 -0.00006 0.00000 0.00000
58 4XY -0.00010 -0.00005 0.00012 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000
26 27 28 29 30
26 4YY 0.00518
27 4ZZ 0.00032 0.00123
28 4XY 0.00000 0.00000 0.00096
29 4XZ 0.00000 0.00000 0.00000 0.00023
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141
31 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S -0.00001 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00001 0.00000 0.00001 0.00000 0.00000
34 2PY -0.00003 0.00000 0.00002 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 3S -0.00027 -0.00004 -0.00008 0.00000 0.00000
37 3PX 0.00021 0.00002 0.00004 0.00000 0.00000
38 3PY -0.00044 -0.00017 0.00023 0.00000 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00003 0.00004
40 4XX 0.00002 0.00000 0.00000 0.00000 0.00000
41 4YY 0.00002 0.00000 0.00001 0.00000 0.00000
42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 4XY 0.00003 0.00000 0.00001 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S -0.00001 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00001 0.00000 0.00001 0.00000 0.00000
49 2PY -0.00003 0.00000 0.00002 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00027 -0.00004 -0.00008 0.00000 0.00000
52 3PX 0.00021 0.00002 0.00004 0.00000 0.00000
53 3PY -0.00044 -0.00017 0.00023 0.00000 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00003 0.00004
55 4XX 0.00002 0.00000 0.00000 0.00000 0.00000
56 4YY 0.00002 0.00000 0.00001 0.00000 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00003 0.00000 0.00001 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3 F 1S 2.08810
32 2S -0.05263 0.56738
33 2PX 0.00000 0.00000 0.70775
34 2PY 0.00000 0.00000 0.00000 0.83332
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.85077
36 3S -0.04253 0.45717 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.23144 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.27847 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.28522
40 4XX -0.00049 0.00618 0.00000 0.00000 0.00000
41 4YY -0.00043 0.00334 0.00000 0.00000 0.00000
42 4ZZ -0.00040 0.00238 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000
49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00001 0.00018 -0.00044 0.00000 0.00000
52 3PX 0.00001 -0.00042 -0.00428 0.00000 0.00000
53 3PY 0.00000 0.00000 0.00000 0.00002 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016
55 4XX 0.00000 -0.00001 0.00001 0.00000 0.00000
56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 3S 0.69250
37 3PX 0.00000 0.30649
38 3PY 0.00000 0.00000 0.37444
39 3PZ 0.00000 0.00000 0.00000 0.38553
40 4XX 0.00338 0.00000 0.00000 0.00000 0.00371
41 4YY 0.00240 0.00000 0.00000 0.00000 0.00029
42 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00027
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000
47 2S 0.00018 -0.00042 0.00000 0.00000 -0.00001
48 2PX -0.00044 -0.00428 0.00000 0.00000 0.00001
49 2PY 0.00000 0.00000 0.00002 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00016 0.00000
51 3S 0.00386 -0.00160 0.00000 0.00000 -0.00039
52 3PX -0.00160 -0.02086 0.00000 0.00000 0.00007
53 3PY 0.00000 0.00000 0.00037 0.00000 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00199 0.00000
55 4XX -0.00039 0.00007 0.00000 0.00000 0.00007
56 4YY -0.00002 -0.00012 0.00000 0.00000 0.00000
57 4ZZ -0.00004 -0.00015 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00008 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4YY 0.00124
42 4ZZ 0.00018 0.00123
43 4XY 0.00000 0.00000 0.00128
44 4XZ 0.00000 0.00000 0.00000 0.00111
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052
46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
47 2S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S -0.00002 -0.00004 0.00000 0.00000 0.00000
52 3PX -0.00012 -0.00015 0.00000 0.00000 0.00000
53 3PY 0.00000 0.00000 0.00008 0.00000 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000
55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 4 F 1S 2.08810
47 2S -0.05263 0.56738
48 2PX 0.00000 0.00000 0.70775
49 2PY 0.00000 0.00000 0.00000 0.83332
50 2PZ 0.00000 0.00000 0.00000 0.00000 0.85077
51 3S -0.04253 0.45717 0.00000 0.00000 0.00000
52 3PX 0.00000 0.00000 0.23144 0.00000 0.00000
53 3PY 0.00000 0.00000 0.00000 0.27847 0.00000
54 3PZ 0.00000 0.00000 0.00000 0.00000 0.28522
55 4XX -0.00049 0.00618 0.00000 0.00000 0.00000
56 4YY -0.00043 0.00334 0.00000 0.00000 0.00000
57 4ZZ -0.00040 0.00238 0.00000 0.00000 0.00000
58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.69250
52 3PX 0.00000 0.30649
53 3PY 0.00000 0.00000 0.37444
54 3PZ 0.00000 0.00000 0.00000 0.38553
55 4XX 0.00338 0.00000 0.00000 0.00000 0.00371
56 4YY 0.00240 0.00000 0.00000 0.00000 0.00029
57 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00027
58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 4YY 0.00124
57 4ZZ 0.00018 0.00123
58 4XY 0.00000 0.00000 0.00128
59 4XZ 0.00000 0.00000 0.00000 0.00111
60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052
Gross orbital populations:
1
1 1 N 1S 1.99304
2 2S 0.95519
3 2PX 0.55380
4 2PY 0.55380
5 2PZ 0.90017
6 3S 0.74156
7 3PX 0.15685
8 3PY 0.15685
9 3PZ 0.30287
10 4XX 0.01156
11 4YY 0.01156
12 4ZZ -0.01275
13 4XY 0.02575
14 4XZ 0.02257
15 4YZ 0.02257
16 2 F 1S 1.99357
17 2S 0.96577
18 2PX 1.20611
19 2PY 0.90788
20 2PZ 1.15014
21 3S 0.98063
22 3PX 0.72205
23 3PY 0.53757
24 3PZ 0.67599
25 4XX 0.00488
26 4YY 0.03545
27 4ZZ 0.00936
28 4XY 0.00330
29 4XZ 0.00076
30 4YZ 0.00808
31 3 F 1S 1.99357
32 2S 0.96577
33 2PX 0.98244
34 2PY 1.13155
35 2PZ 1.15014
36 3S 0.98063
37 3PX 0.58369
38 3PY 0.67593
39 3PZ 0.67599
40 4XX 0.02636
41 4YY 0.01108
42 4ZZ 0.00936
43 4XY 0.00619
44 4XZ 0.00625
45 4YZ 0.00259
46 4 F 1S 1.99357
47 2S 0.96577
48 2PX 0.98244
49 2PY 1.13155
50 2PZ 1.15014
51 3S 0.98063
52 3PX 0.58369
53 3PY 0.67593
54 3PZ 0.67599
55 4XX 0.02636
56 4YY 0.01108
57 4ZZ 0.00936
58 4XY 0.00619
59 4XZ 0.00625
60 4YZ 0.00259
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.112141 0.094409 0.094409 0.094409
2 F 0.094409 9.163843 -0.028354 -0.028354
3 F 0.094409 -0.028354 9.163843 -0.028354
4 F 0.094409 -0.028354 -0.028354 9.163843
Mulliken charges:
1
1 N 0.604633
2 F -0.201544
3 F -0.201544
4 F -0.201544
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.604633
2 F -0.201544
3 F -0.201544
4 F -0.201544
APT charges:
1
1 N 1.179840
2 F -0.393277
3 F -0.393279
4 F -0.393279
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 N 1.179840
2 F -0.393277
3 F -0.393279
4 F -0.393279
Electronic spatial extent (au): <R**2>= 199.4534
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0961 Tot= 0.0961
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.5693 YY= -19.5693 ZZ= -19.5066
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0209 YY= -0.0209 ZZ= 0.0418
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.2788 ZZZ= -3.4924 XYY= 0.0000
XXY= 0.2788 XXZ= -0.8978 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.8978 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -73.5987 YYYY= -73.5987 ZZZZ= -21.6661 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5598 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -24.5329 XXZZ= -15.4707 YYZZ= -15.4707
XXYZ= 0.5598 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.321106623927D+02 E-N=-1.106006394185D+03 KE= 3.517123088397D+02
Symmetry A' KE= 2.435528844092D+02
Symmetry A" KE= 1.081594244306D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (E)--O -24.765703 37.085043
2 (E)--O -24.765703 37.085043
3 (A1)--O -24.765703 37.089171
4 (A1)--O -14.627122 21.978839
5 (A1)--O -1.358698 3.108245
6 (E)--O -1.233413 3.871942
7 (E)--O -1.233413 3.871942
8 (A1)--O -0.818740 3.467690
9 (E)--O -0.619813 2.871745
10 (E)--O -0.619813 2.871745
11 (A1)--O -0.571019 2.426832
12 (E)--O -0.479390 3.189582
13 (E)--O -0.479390 3.189582
14 (E)--O -0.435898 3.480358
15 (E)--O -0.435898 3.480358
16 (A2)--O -0.422239 3.581043
17 (A1)--O -0.351619 3.206995
18 (E)--V 0.019474 3.656590
19 (E)--V 0.019474 3.656590
20 (A1)--V 0.022632 4.554406
21 (E)--V 0.583044 2.295721
22 (E)--V 0.583044 2.295721
23 (A1)--V 0.616767 2.251818
24 (A1)--V 0.669851 2.257500
25 (E)--V 1.017033 4.111651
26 (E)--V 1.017033 4.111651
27 (E)--V 1.043691 3.360767
28 (E)--V 1.043691 3.360767
29 (A1)--V 1.055677 4.069829
30 (A1)--V 1.227265 4.109661
31 (A2)--V 1.303972 4.393285
32 (E)--V 1.310771 4.249826
33 (E)--V 1.310771 4.249826
34 (E)--V 1.359933 2.724675
35 (E)--V 1.359933 2.724675
36 (A1)--V 1.415452 2.858515
37 (E)--V 1.531406 3.338522
38 (E)--V 1.531406 3.338522
39 (A1)--V 1.756877 2.813087
40 (A2)--V 1.816019 2.857814
41 (E)--V 1.820572 2.935317
42 (E)--V 1.820572 2.935317
43 (E)--V 1.843517 2.927443
44 (E)--V 1.843517 2.927443
45 (E)--V 2.073028 3.666604
46 (E)--V 2.073028 3.666604
47 (A2)--V 2.086025 3.474222
48 (E)--V 2.106185 4.472331
49 (E)--V 2.106185 4.472331
50 (A1)--V 2.128147 3.758474
51 (E)--V 2.572897 3.883467
52 (E)--V 2.572897 3.883467
53 (A1)--V 2.610444 4.217714
54 (E)--V 2.947068 5.438882
55 (E)--V 2.947068 5.438882
56 (A1)--V 2.995178 7.307610
57 (A1)--V 3.547589 7.873908
58 (E)--V 3.962711 11.081630
59 (E)--V 3.962711 11.081630
60 (A1)--V 5.043823 13.613548
Total kinetic energy from orbitals= 3.517123088397D+02
Exact polarizability: 15.607 0.000 15.607 0.000 0.000 9.120
Approx polarizability: 25.205 0.000 25.205 0.000 0.000 13.112
******************************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: NF3 optimisation
Storage needed: 11124 in NPA, 14611 in NBO ( 805306256 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 N 1 S Cor( 1S) 1.99996 -14.56100
2 N 1 S Val( 2S) 1.60464 -0.73374
3 N 1 S Ryd( 3S) 0.01022 1.60424
4 N 1 S Ryd( 4S) 0.00013 4.00792
5 N 1 px Val( 2p) 0.69991 -0.27084
6 N 1 px Ryd( 3p) 0.00846 0.70175
7 N 1 py Val( 2p) 0.69991 -0.27084
8 N 1 py Ryd( 3p) 0.00846 0.70175
9 N 1 pz Val( 2p) 1.28813 -0.32367
10 N 1 pz Ryd( 3p) 0.00468 0.70288
11 N 1 dxy Ryd( 3d) 0.00299 2.17120
12 N 1 dxz Ryd( 3d) 0.00340 2.21265
13 N 1 dyz Ryd( 3d) 0.00340 2.21265
14 N 1 dx2y2 Ryd( 3d) 0.00299 2.17120
15 N 1 dz2 Ryd( 3d) 0.00262 2.04388
16 F 2 S Cor( 1S) 1.99996 -24.55562 17 F 2 S Val( 2S) 1.89757 -1.31498 18 F 2 S Ryd( 3S) 0.00211 1.53605 19 F 2 S Ryd( 4S) 0.00019 3.36193 20 F 2 px Val( 2p) 1.94025 -0.45067 21 F 2 px Ryd( 3p) 0.00026 1.22898 22 F 2 py Val( 2p) 1.51917 -0.44272 23 F 2 py Ryd( 3p) 0.00054 1.51553 24 F 2 pz Val( 2p) 1.85431 -0.44692 25 F 2 pz Ryd( 3p) 0.00041 1.27118 26 F 2 dxy Ryd( 3d) 0.00127 1.96853 27 F 2 dxz Ryd( 3d) 0.00025 1.89012 28 F 2 dyz Ryd( 3d) 0.00162 2.20745 29 F 2 dx2y2 Ryd( 3d) 0.00135 2.37406 30 F 2 dz2 Ryd( 3d) 0.00076 1.96534
31 F 3 S Cor( 1S) 1.99996 -24.55562 32 F 3 S Val( 2S) 1.89757 -1.31498 33 F 3 S Ryd( 3S) 0.00211 1.53605 34 F 3 S Ryd( 4S) 0.00019 3.36193 35 F 3 px Val( 2p) 1.62444 -0.44471 36 F 3 px Ryd( 3p) 0.00047 1.44389 37 F 3 py Val( 2p) 1.83498 -0.44868 38 F 3 py Ryd( 3p) 0.00033 1.30062 39 F 3 pz Val( 2p) 1.85431 -0.44692 40 F 3 pz Ryd( 3p) 0.00041 1.27118 41 F 3 dxy Ryd( 3d) 0.00133 2.27268 42 F 3 dxz Ryd( 3d) 0.00128 2.12812 43 F 3 dyz Ryd( 3d) 0.00060 1.96945 44 F 3 dx2y2 Ryd( 3d) 0.00129 2.06991 45 F 3 dz2 Ryd( 3d) 0.00076 1.96534
46 F 4 S Cor( 1S) 1.99996 -24.55562 47 F 4 S Val( 2S) 1.89757 -1.31498 48 F 4 S Ryd( 3S) 0.00211 1.53605 49 F 4 S Ryd( 4S) 0.00019 3.36193 50 F 4 px Val( 2p) 1.62444 -0.44471 51 F 4 px Ryd( 3p) 0.00047 1.44389 52 F 4 py Val( 2p) 1.83498 -0.44868 53 F 4 py Ryd( 3p) 0.00033 1.30062 54 F 4 pz Val( 2p) 1.85431 -0.44692 55 F 4 pz Ryd( 3p) 0.00041 1.27118 56 F 4 dxy Ryd( 3d) 0.00133 2.27268 57 F 4 dxz Ryd( 3d) 0.00128 2.12812 58 F 4 dyz Ryd( 3d) 0.00060 1.96945 59 F 4 dx2y2 Ryd( 3d) 0.00129 2.06991 60 F 4 dz2 Ryd( 3d) 0.00076 1.96534
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 0.66012 1.99996 4.29259 0.04733 6.33988
F 2 -0.22004 1.99996 7.21130 0.00877 9.22004
F 3 -0.22004 1.99996 7.21130 0.00877 9.22004
F 4 -0.22004 1.99996 7.21130 0.00877 9.22004
=======================================================================
* Total * 0.00000 7.99984 25.92650 0.07366 34.00000
Natural Population -------------------------------------------------------- Core 7.99984 ( 99.9980% of 8) Valence 25.92650 ( 99.7173% of 26) Natural Minimal Basis 33.92634 ( 99.7834% of 34) Natural Rydberg Basis 0.07366 ( 0.2166% of 34) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
N 1 [core]2S( 1.60)2p( 2.69)3S( 0.01)3p( 0.02)3d( 0.02)
F 2 [core]2S( 1.90)2p( 5.31)3d( 0.01)
F 3 [core]2S( 1.90)2p( 5.31)3d( 0.01)
F 4 [core]2S( 1.90)2p( 5.31)3d( 0.01)
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 33.66864 0.33136 4 3 0 10 0 0 0.07
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 7.99984 ( 99.998% of 8) Valence Lewis 25.66880 ( 98.726% of 26) ================== ============================ Total Lewis 33.66864 ( 99.025% of 34) ----------------------------------------------------- Valence non-Lewis 0.28978 ( 0.852% of 34) Rydberg non-Lewis 0.04159 ( 0.122% of 34) ================== ============================ Total non-Lewis 0.33136 ( 0.975% of 34) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99187) BD ( 1) N 1 - F 2
( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
-0.0001 -0.3452 0.0515 -0.0012 0.0000
0.0000 -0.8129 -0.0474 0.4599 -0.0010
0.0000 0.0000 0.0506 0.0312 -0.0041
( 64.47%) 0.8030* F 2 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 -0.3797 0.0281 -0.0012 0.0000
0.0000 0.8282 -0.0066 -0.4092 0.0006
0.0000 0.0000 0.0247 0.0289 0.0117
2. (1.99187) BD ( 1) N 1 - F 3
( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
0.0001 0.3452 -0.0515 0.0012 0.7040
0.0410 -0.4065 -0.0237 -0.4599 0.0010
-0.0271 -0.0438 0.0253 0.0156 0.0041
( 64.47%) 0.8030* F 3 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 0.3797 -0.0281 0.0012 -0.7172
0.0057 0.4141 -0.0033 0.4092 -0.0006
-0.0250 -0.0214 0.0123 0.0144 -0.0117
3. (1.99187) BD ( 1) N 1 - F 4
( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
-0.0001 -0.3452 0.0515 -0.0012 0.7040
0.0410 0.4065 0.0237 0.4599 -0.0010
-0.0271 -0.0438 -0.0253 -0.0156 -0.0041
( 64.47%) 0.8030* F 4 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 -0.3797 0.0281 -0.0012 -0.7172
0.0057 -0.4141 0.0033 -0.4092 0.0006
-0.0250 -0.0214 -0.0123 -0.0144 0.0117
4. (1.99996) 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. (1.99996) CR ( 1) F 2 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0000 0.0001 0.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
6. (1.99996) CR ( 1) F 3 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0001
0.0000 0.0000 0.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
7. (1.99996) CR ( 1) F 4 s(100.00%)
1.0000 0.0001 0.0000 0.0000 -0.0001
0.0000 0.0000 0.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
8. (1.99876) LP ( 1) N 1 s( 64.13%)p 0.56( 35.84%)d 0.00( 0.03%)
0.0000 0.8004 0.0270 -0.0003 0.0000
0.0000 0.0000 0.0000 0.5976 -0.0350
0.0000 0.0000 0.0000 0.0000 -0.0172
9. (1.99637) LP ( 1) F 2 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%)
-0.0001 0.9142 0.0072 -0.0007 0.0000
0.0000 0.2693 -0.0036 -0.3027 0.0011
0.0000 0.0000 0.0030 -0.0006 -0.0023
10. (1.96028) LP ( 2) F 2 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%)
-0.0001 0.1407 -0.0043 -0.0001 0.0000
0.0000 0.4896 0.0032 0.8602 0.0010
0.0000 0.0000 -0.0142 0.0106 0.0149
11. (1.94149) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.0000 0.0000 0.0000 0.0000 0.9997
0.0009 0.0000 0.0000 0.0000 0.0000
-0.0228 0.0108 0.0000 0.0000 0.0000
12. (1.99637) LP ( 1) F 3 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%)
-0.0001 0.9142 0.0072 -0.0007 0.2332
-0.0032 -0.1346 0.0018 -0.3027 0.0011
-0.0005 0.0026 -0.0015 0.0003 -0.0023
13. (1.96028) LP ( 2) F 3 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%)
-0.0001 0.1407 -0.0043 -0.0001 0.4240
0.0028 -0.2448 -0.0016 0.8602 0.0010
0.0092 -0.0123 0.0071 -0.0053 0.0149
14. (1.94149) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.0000 0.0000 0.0000 0.0000 0.4998
0.0005 0.8657 0.0008 0.0000 0.0000
-0.0114 0.0054 0.0094 -0.0197 0.0000
15. (1.99637) LP ( 1) F 4 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%)
-0.0001 0.9142 0.0072 -0.0007 -0.2332
0.0032 -0.1346 0.0018 -0.3027 0.0011
0.0005 -0.0026 -0.0015 0.0003 -0.0023
16. (1.96028) LP ( 2) F 4 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%)
-0.0001 0.1407 -0.0043 -0.0001 -0.4240
-0.0028 -0.2448 -0.0016 0.8602 0.0010
-0.0092 0.0123 0.0071 -0.0053 0.0149
17. (1.94149) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.0000 0.0000 0.0000 0.0000 -0.4998
-0.0005 0.8657 0.0008 0.0000 0.0000
0.0114 -0.0054 0.0094 -0.0197 0.0000
18. (0.00911) RY*( 1) N 1 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%)
0.0000 0.0000 0.0000 0.0000 -0.0739
0.9352 0.0000 0.0000 0.0000 0.0000
-0.3287 -0.1094 0.0000 0.0000 0.0000
19. (0.00911) RY*( 2) N 1 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0739 0.9352 0.0000 0.0000
0.0000 0.0000 -0.1094 -0.3287 0.0000
20. (0.00566) RY*( 3) N 1 s( 54.10%)p 0.49( 26.41%)d 0.36( 19.48%)
0.0000 0.0415 0.7340 0.0242 0.0000
0.0000 0.0000 0.0000 -0.0460 0.5119
0.0000 0.0000 0.0000 0.0000 0.4414
21. (0.00247) RY*( 4) N 1 s( 0.00%)p 1.00( 5.45%)d17.34( 94.55%)
0.0000 0.0000 0.0000 0.0000 -0.0128
0.2332 0.0000 0.0000 0.0000 0.0000
0.8332 -0.5013 0.0000 0.0000 0.0000
22. (0.00247) RY*( 5) N 1 s( 0.00%)p 1.00( 5.45%)d17.34( 94.55%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0128 0.2332 0.0000 0.0000
0.0000 0.0000 -0.5013 0.8332 0.0000
23. (0.00163) RY*( 6) N 1 s( 8.37%)p 5.35( 44.76%)d 5.60( 46.87%)
0.0000 0.0092 -0.0640 0.2819 0.0000
0.0000 0.0000 0.0000 0.0102 0.6690
0.0000 0.0000 0.0000 0.0000 -0.6846
24. (0.00052) RY*( 7) N 1 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%)
0.0000 0.0000 0.0000 0.0000 0.0552
0.2603 0.0000 0.0000 0.0000 0.0000
0.4431 0.8561 0.0000 0.0000 0.0000
25. (0.00052) RY*( 8) N 1 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0552 0.2603 0.0000 0.0000
0.0000 0.0000 0.8561 0.4431 0.0000
26. (0.00000) RY*( 9) N 1 s( 46.72%)p 0.61( 28.37%)d 0.53( 24.91%)
27. (0.00000) RY*(10) N 1 s( 90.13%)p 0.01( 1.17%)d 0.10( 8.70%)
28. (0.00194) RY*( 1) F 2 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%)
0.0000 0.0022 0.7960 0.0586 0.0000
0.0000 -0.0204 -0.4936 0.0089 -0.0307
0.0000 0.0000 -0.2752 0.0094 0.2052
29. (0.00060) RY*( 2) F 2 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%)
0.0000 0.0002 0.0819 0.5219 0.0000
0.0000 -0.0014 -0.0117 0.0061 0.8185
0.0000 0.0000 0.1691 -0.0367 -0.1444
30. (0.00033) RY*( 3) F 2 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%)
0.0000 0.0000 0.0000 0.0000 0.0157
-0.7102 0.0000 0.0000 0.0000 0.0000
0.6992 0.0806 0.0000 0.0000 0.0000
31. (0.00022) RY*( 4) F 2 s( 0.00%)p 1.00( 41.46%)d 1.41( 58.54%)
0.0000 0.0000 0.0000 0.0000 0.0187
0.6436 0.0000 0.0000 0.0000 0.0000
0.6911 -0.3284 0.0000 0.0000 0.0000
32. (0.00021) RY*( 5) F 2 s( 11.50%)p 0.41( 4.76%)d 7.28( 83.75%)
0.0000 0.0083 0.2865 -0.1812 0.0000
0.0000 -0.0174 -0.1603 0.0286 -0.1440
0.0000 0.0000 0.7793 0.2046 -0.4340
33. (0.00006) RY*( 6) F 2 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%)
34. (0.00001) RY*( 7) F 2 s( 26.79%)p 0.22( 6.01%)d 2.51( 67.19%)
35. (0.00000) RY*( 8) F 2 s( 35.85%)p 0.60( 21.46%)d 1.19( 42.69%)
36. (0.00000) RY*( 9) F 2 s( 24.38%)p 2.80( 68.23%)d 0.30( 7.39%)
37. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 8.15%)d11.27( 91.85%)
38. (0.00194) RY*( 1) F 3 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%)
0.0000 0.0022 0.7960 0.0586 -0.0177
-0.4275 0.0102 0.2468 0.0089 -0.0307
0.0082 -0.2383 0.1376 -0.0047 0.2052
39. (0.00060) RY*( 2) F 3 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%)
0.0000 0.0002 0.0819 0.5219 -0.0012
-0.0101 0.0007 0.0059 0.0061 0.8185
-0.0318 0.1464 -0.0845 0.0183 -0.1444
40. (0.00033) RY*( 3) F 3 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%)
0.0000 0.0000 0.0000 0.0000 -0.0079
0.3551 -0.0136 0.6150 0.0000 0.0000
-0.3496 -0.0403 -0.0698 -0.6056 0.0000
41. (0.00021) RY*( 4) F 3 s( 11.31%)p 0.47( 5.36%)d 7.37( 83.33%)
0.0000 0.0082 0.2841 -0.1797 -0.0138
-0.0966 0.0107 0.1507 0.0283 -0.1429
0.2199 0.6483 -0.4228 -0.0250 -0.4304
42. (0.00022) RY*( 5) F 3 s( 0.19%)p99.99( 40.86%)d99.99( 58.96%)
0.0000 0.0011 0.0366 -0.0232 -0.0112
-0.3369 -0.0149 -0.5426 0.0037 -0.0184
-0.3201 0.2491 0.2323 -0.6066 -0.0555
43. (0.00006) RY*( 6) F 3 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%)
44. (0.00001) RY*( 7) F 3 s( 61.40%)p 0.45( 27.72%)d 0.18( 10.88%)
45. (0.00000) RY*( 8) F 3 s( 0.11%)p74.69( 8.44%)d99.99( 91.45%)
46. (0.00000) RY*( 9) F 3 s( 25.37%)p 2.56( 64.84%)d 0.39( 9.79%)
47. (0.00001) RY*(10) F 3 s( 0.14%)p20.65( 2.86%)d99.99( 97.01%)
48. (0.00194) RY*( 1) F 4 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%)
0.0000 0.0022 0.7960 0.0586 0.0177
0.4275 0.0102 0.2468 0.0089 -0.0307
-0.0082 0.2383 0.1376 -0.0047 0.2052
49. (0.00060) RY*( 2) F 4 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%)
0.0000 0.0002 0.0819 0.5219 0.0012
0.0101 0.0007 0.0059 0.0061 0.8185
0.0318 -0.1464 -0.0845 0.0183 -0.1444
50. (0.00033) RY*( 3) F 4 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%)
0.0000 0.0000 0.0000 0.0000 0.0079
-0.3551 -0.0136 0.6150 0.0000 0.0000
0.3496 0.0403 -0.0698 -0.6056 0.0000
51. (0.00021) RY*( 4) F 4 s( 11.31%)p 0.47( 5.36%)d 7.37( 83.33%)
0.0000 0.0082 0.2841 -0.1797 0.0138
0.0966 0.0107 0.1507 0.0283 -0.1429
-0.2199 -0.6483 -0.4228 -0.0250 -0.4304
52. (0.00022) RY*( 5) F 4 s( 0.19%)p99.99( 40.86%)d99.99( 58.96%)
0.0000 0.0011 0.0366 -0.0232 0.0112
0.3369 -0.0149 -0.5426 0.0037 -0.0184
0.3201 -0.2491 0.2323 -0.6066 -0.0555
53. (0.00006) RY*( 6) F 4 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%)
54. (0.00001) RY*( 7) F 4 s( 61.40%)p 0.45( 27.72%)d 0.18( 10.88%)
55. (0.00000) RY*( 8) F 4 s( 0.11%)p74.69( 8.44%)d99.99( 91.45%)
56. (0.00000) RY*( 9) F 4 s( 25.37%)p 2.56( 64.84%)d 0.39( 9.79%)
57. (0.00001) RY*(10) F 4 s( 0.14%)p20.65( 2.86%)d99.99( 97.01%)
58. (0.09659) BD*( 1) N 1 - F 2
( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
-0.0001 -0.3452 0.0515 -0.0012 0.0000
0.0000 -0.8129 -0.0474 0.4599 -0.0010
0.0000 0.0000 0.0506 0.0312 -0.0041
( 35.53%) -0.5960* F 2 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 -0.3797 0.0281 -0.0012 0.0000
0.0000 0.8282 -0.0066 -0.4092 0.0006
0.0000 0.0000 0.0247 0.0289 0.0117
59. (0.09659) BD*( 1) N 1 - F 3
( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
0.0001 0.3452 -0.0515 0.0012 0.7040
0.0410 -0.4065 -0.0237 -0.4599 0.0010
-0.0271 -0.0438 0.0253 0.0156 0.0041
( 35.53%) -0.5960* F 3 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 0.3797 -0.0281 0.0012 -0.7172
0.0057 0.4141 -0.0033 0.4092 -0.0006
-0.0250 -0.0214 0.0123 0.0144 -0.0117
60. (0.09659) BD*( 1) N 1 - F 4
( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%)
-0.0001 -0.3452 0.0515 -0.0012 0.7040
0.0410 0.4065 0.0237 0.4599 -0.0010
-0.0271 -0.0438 -0.0253 -0.0156 -0.0041
( 35.53%) -0.5960* F 4 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%)
0.0000 -0.3797 0.0281 -0.0012 -0.7172
0.0057 -0.4141 0.0033 -0.4092 0.0006
-0.0250 -0.0214 -0.0123 -0.0144 0.0117
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 - F 2 116.3 90.0 118.1 90.0 1.7 -- -- --
2. BD ( 1) N 1 - F 3 116.3 330.0 118.1 330.0 1.7 -- -- --
3. BD ( 1) N 1 - F 4 116.3 210.0 118.1 210.0 1.7 -- -- --
8. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- --
10. LP ( 2) F 2 -- -- 29.8 90.0 -- -- -- --
11. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- --
13. LP ( 2) F 3 -- -- 29.8 330.0 -- -- -- --
14. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- --
16. LP ( 2) F 4 -- -- 29.8 210.0 -- -- -- --
17. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- --
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 - F 2 / 19. RY*( 2) N 1 0.52 1.82 0.027 1. BD ( 1) N 1 - F 2 / 38. RY*( 1) F 3 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 48. RY*( 1) F 4 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 1. BD ( 1) N 1 - F 2 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 28. RY*( 1) F 2 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 48. RY*( 1) F 4 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 28. RY*( 1) F 2 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 38. RY*( 1) F 3 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 5. CR ( 1) F 2 / 19. RY*( 2) N 1 1.27 25.46 0.161 6. CR ( 1) F 3 / 18. RY*( 1) N 1 0.95 25.46 0.139 7. CR ( 1) F 4 / 18. RY*( 1) N 1 0.95 25.46 0.139 9. LP ( 1) F 2 / 19. RY*( 2) N 1 2.82 2.09 0.069 9. LP ( 1) F 2 / 20. RY*( 3) N 1 1.01 2.61 0.046 10. LP ( 2) F 2 / 20. RY*( 3) N 1 0.51 1.90 0.028 10. LP ( 2) F 2 / 22. RY*( 5) N 1 0.87 2.38 0.041 10. LP ( 2) F 2 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 10. LP ( 2) F 2 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 11. LP ( 3) F 2 / 18. RY*( 1) N 1 1.05 1.36 0.034 11. LP ( 3) F 2 / 21. RY*( 4) N 1 1.29 2.37 0.050 11. LP ( 3) F 2 / 59. BD*( 1) N 1 - F 3 7.71 0.50 0.056 11. LP ( 3) F 2 / 60. BD*( 1) N 1 - F 4 7.71 0.50 0.056 12. LP ( 1) F 3 / 18. RY*( 1) N 1 2.12 2.09 0.059 12. LP ( 1) F 3 / 19. RY*( 2) N 1 0.71 2.09 0.034 12. LP ( 1) F 3 / 20. RY*( 3) N 1 1.01 2.61 0.046 13. LP ( 2) F 3 / 20. RY*( 3) N 1 0.51 1.90 0.028 13. LP ( 2) F 3 / 21. RY*( 4) N 1 0.65 2.38 0.035 13. LP ( 2) F 3 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 13. LP ( 2) F 3 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 14. LP ( 3) F 3 / 19. RY*( 2) N 1 0.78 1.36 0.029 14. LP ( 3) F 3 / 22. RY*( 5) N 1 0.97 2.37 0.043 14. LP ( 3) F 3 / 58. BD*( 1) N 1 - F 2 7.71 0.50 0.056 14. LP ( 3) F 3 / 60. BD*( 1) N 1 - F 4 7.71 0.50 0.056 15. LP ( 1) F 4 / 18. RY*( 1) N 1 2.12 2.09 0.059 15. LP ( 1) F 4 / 19. RY*( 2) N 1 0.71 2.09 0.034 15. LP ( 1) F 4 / 20. RY*( 3) N 1 1.01 2.61 0.046 16. LP ( 2) F 4 / 20. RY*( 3) N 1 0.51 1.90 0.028 16. LP ( 2) F 4 / 21. RY*( 4) N 1 0.65 2.38 0.035 16. LP ( 2) F 4 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 16. LP ( 2) F 4 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 17. LP ( 3) F 4 / 19. RY*( 2) N 1 0.78 1.36 0.029 17. LP ( 3) F 4 / 22. RY*( 5) N 1 0.97 2.37 0.043 17. LP ( 3) F 4 / 58. BD*( 1) N 1 - F 2 7.71 0.50 0.056 17. LP ( 3) F 4 / 59. BD*( 1) N 1 - F 3 7.71 0.50 0.056
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (F3N)
1. BD ( 1) N 1 - F 2 1.99187 -0.91146 59(g),60(g),38(v),48(v)
19(g)
2. BD ( 1) N 1 - F 3 1.99187 -0.91146 58(g),60(g),28(v),48(v)
3. BD ( 1) N 1 - F 4 1.99187 -0.91146 58(g),59(g),28(v),38(v)
4. CR ( 1) N 1 1.99996 -14.56090
5. CR ( 1) F 2 1.99996 -24.55597 19(v)
6. CR ( 1) F 3 1.99996 -24.55597 18(v)
7. CR ( 1) F 4 1.99996 -24.55597 18(v)
8. LP ( 1) N 1 1.99876 -0.61587
9. LP ( 1) F 2 1.99637 -1.17888 19(v),20(v)
10. LP ( 2) F 2 1.96028 -0.46757 59(v),60(v),22(v),20(v)
11. LP ( 3) F 2 1.94149 -0.45130 59(v),60(v),21(v),18(v)
12. LP ( 1) F 3 1.99637 -1.17888 18(v),20(v),19(v)
13. LP ( 2) F 3 1.96028 -0.46757 58(v),60(v),21(v),20(v)
14. LP ( 3) F 3 1.94149 -0.45130 58(v),60(v),22(v),19(v)
15. LP ( 1) F 4 1.99637 -1.17888 18(v),20(v),19(v)
16. LP ( 2) F 4 1.96028 -0.46757 58(v),59(v),21(v),20(v)
17. LP ( 3) F 4 1.94149 -0.45130 58(v),59(v),22(v),19(v)
18. RY*( 1) N 1 0.00911 0.90661
19. RY*( 2) N 1 0.00911 0.90661
20. RY*( 3) N 1 0.00566 1.43186
21. RY*( 4) N 1 0.00247 1.91728
22. RY*( 5) N 1 0.00247 1.91728
23. RY*( 6) N 1 0.00163 1.48893
24. RY*( 7) N 1 0.00052 2.24527
25. RY*( 8) N 1 0.00052 2.24527
26. RY*( 9) N 1 0.00000 1.49633
27. RY*( 10) N 1 0.00000 3.92784
28. RY*( 1) F 2 0.00194 1.92592
29. RY*( 2) F 2 0.00060 1.71752
30. RY*( 3) F 2 0.00033 1.65544
31. RY*( 4) F 2 0.00022 1.60119
32. RY*( 5) F 2 0.00021 2.05785
33. RY*( 6) F 2 0.00006 1.83685
34. RY*( 7) F 2 0.00001 2.98689
35. RY*( 8) F 2 0.00000 2.42198
36. RY*( 9) F 2 0.00000 1.28119
37. RY*( 10) F 2 0.00000 1.83163
38. RY*( 1) F 3 0.00194 1.92592
39. RY*( 2) F 3 0.00060 1.71752
40. RY*( 3) F 3 0.00033 1.65544
41. RY*( 4) F 3 0.00021 2.05039
42. RY*( 5) F 3 0.00022 1.60864
43. RY*( 6) F 3 0.00006 1.83685
44. RY*( 7) F 3 0.00001 2.91013
45. RY*( 8) F 3 0.00000 1.82884
46. RY*( 9) F 3 0.00000 1.18964
47. RY*( 10) F 3 0.00001 2.59308
48. RY*( 1) F 4 0.00194 1.92592
49. RY*( 2) F 4 0.00060 1.71752
50. RY*( 3) F 4 0.00033 1.65544
51. RY*( 4) F 4 0.00021 2.05039
52. RY*( 5) F 4 0.00022 1.60864
53. RY*( 6) F 4 0.00006 1.83685
54. RY*( 7) F 4 0.00001 2.91013
55. RY*( 8) F 4 0.00000 1.82884
56. RY*( 9) F 4 0.00000 1.18964
57. RY*( 10) F 4 0.00001 2.59308
58. BD*( 1) N 1 - F 2 0.09659 0.04484
59. BD*( 1) N 1 - F 3 0.09659 0.04484
60. BD*( 1) N 1 - F 4 0.09659 0.04484
-------------------------------
Total Lewis 33.66864 ( 99.0254%)
Valence non-Lewis 0.28978 ( 0.8523%)
Rydberg non-Lewis 0.04159 ( 0.1223%)
-------------------------------
Total unit 1 34.00000 (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 --- -4.6462 -0.0270 0.0010 0.0268 8.2778 8.2927
Low frequencies --- 482.1544 482.1554 644.1656
Diagonal vibrational polarizability:
6.5381073 6.5381020 1.1305234
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
E E A1
Frequencies -- 482.1544 482.1554 644.1656
Red. masses -- 18.7247 18.7247 18.2156
Frc consts -- 2.5647 2.5647 4.4534
IR Inten -- 0.5246 0.5246 2.7521
Atom AN X Y Z X Y Z X Y Z
1 7 -0.23 0.00 0.00 0.00 0.23 0.00 0.00 0.00 -0.40
2 9 0.61 0.00 0.00 0.00 0.50 0.06 0.00 0.52 0.10
3 9 -0.22 0.48 -0.05 -0.48 -0.34 -0.03 0.45 -0.26 0.10
4 9 -0.22 -0.48 0.05 0.48 -0.34 -0.03 -0.45 -0.26 0.10
4 5 6
E E A1
Frequencies -- 929.7696 929.7719 1062.3189
Red. masses -- 15.2409 15.2409 15.2795
Frc consts -- 7.7627 7.7627 10.1594
IR Inten -- 208.0734 208.0743 39.9238
Atom AN X Y Z X Y Z X Y Z
1 7 0.87 0.00 0.00 0.00 0.87 0.00 0.00 0.00 0.86
2 9 -0.09 0.00 0.00 0.00 -0.34 0.21 0.00 0.20 -0.21
3 9 -0.27 0.11 0.18 0.11 -0.15 -0.11 0.17 -0.10 -0.21
4 9 -0.27 -0.11 -0.18 -0.11 -0.15 -0.11 -0.17 -0.10 -0.21
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Atom 2 has atomic number 9 and mass 18.99840
Atom 3 has atomic number 9 and mass 18.99840
Atom 4 has atomic number 9 and mass 18.99840
Molecular mass: 70.99828 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 171.72626 171.72626 313.20771
X 0.22674 0.97396 0.00000
Y 0.97396 -0.22674 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an oblate symmetric top.
Rotational symmetry number 3.
Rotational temperatures (Kelvin) 0.50437 0.50437 0.27654
Rotational constants (GHZ): 10.50941 10.50941 5.76212
Zero-point vibrational energy 27097.4 (Joules/Mol)
6.47644 (Kcal/Mol)
Warning -- explicit consideration of 2 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 693.71 693.71 926.81 1337.73 1337.73
(Kelvin) 1528.44
Zero-point correction= 0.010321 (Hartree/Particle)
Thermal correction to Energy= 0.013891
Thermal correction to Enthalpy= 0.014835
Thermal correction to Gibbs Free Energy= -0.014795
Sum of electronic and zero-point Energies= -354.060990
Sum of electronic and thermal Energies= -354.057419
Sum of electronic and thermal Enthalpies= -354.056475
Sum of electronic and thermal Free Energies= -354.086105
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 8.717 10.716 62.362
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 38.697
Rotational 0.889 2.981 21.556
Vibrational 6.939 4.754 2.109
Vibration 1 0.838 1.290 0.704
Vibration 2 0.838 1.290 0.704
Q Log10(Q) Ln(Q)
Total Bot 0.638305D+07 6.805028 15.669156
Total V=0 0.356686D+12 11.552286 26.600121
Vib (Bot) 0.236713D-04 -4.625777 -10.651245
Vib (Bot) 1 0.346232D+00 -0.460633 -1.060646
Vib (Bot) 2 0.346231D+00 -0.460634 -1.060649
Vib (V=0) 0.132276D+01 0.121481 0.279720
Vib (V=0) 1 0.110817D+01 0.044608 0.102714
Vib (V=0) 2 0.110817D+01 0.044608 0.102714
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.235140D+08 7.371327 16.973108
Rotational 0.114677D+05 4.059478 9.347294
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000307548 -0.000000004 0.000000000
2 9 -0.000102516 0.000003143 0.000005442
3 9 -0.000102516 -0.000006283 0.000000000
4 9 -0.000102516 0.000003143 -0.000005442
-------------------------------------------------------------------
Cartesian Forces: Max 0.000307548 RMS 0.000102564
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000164054 RMS 0.000108144
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 0.28215
R2 0.05627 0.28215
R3 0.05627 0.05627 0.28215
A1 0.01746 0.01746 -0.01206 0.11481
A2 0.03844 -0.00813 0.04283 -0.05691 0.40710
A3 -0.00813 0.03844 0.04283 -0.05691 0.02446
D1 0.02673 0.02673 0.01061 0.09037 0.05750
A3 D1
A3 0.40710
D1 0.05750 0.12692
ITU= 0
Eigenvalues --- 0.18675 0.21310 0.23755 0.36680 0.39543
Eigenvalues --- 0.50277
Angle between quadratic step and forces= 21.41 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00029591 RMS(Int)= 0.00000013
Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008
ClnCor: largest displacement from symmetrization is 3.41D-08 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61545 -0.00004 0.00000 -0.00019 -0.00019 2.61526
R2 2.61545 -0.00004 0.00000 -0.00019 -0.00019 2.61526
R3 2.61545 -0.00004 0.00000 -0.00019 -0.00019 2.61526
A1 1.77727 0.00005 0.00000 0.00038 0.00038 1.77765
A2 1.77727 0.00016 0.00000 0.00038 0.00038 1.77765
A3 1.77727 0.00016 0.00000 0.00038 0.00038 1.77765
D1 1.83162 0.00014 0.00000 0.00061 0.00061 1.83224
Item Value Threshold Converged?
Maximum Force 0.000164 0.000450 YES
RMS Force 0.000108 0.000300 YES
Maximum Displacement 0.000612 0.001800 YES
RMS Displacement 0.000296 0.001200 YES
Predicted change in Energy=-1.274067D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.384 -DE/DX = 0.0 !
! R2 R(1,3) 1.384 -DE/DX = 0.0 !
! R3 R(1,4) 1.384 -DE/DX = 0.0 !
! A1 A(2,1,3) 101.8302 -DE/DX = 0.0001 !
! A2 A(2,1,4) 101.8302 -DE/DX = 0.0002 !
! A3 A(3,1,4) 101.8302 -DE/DX = 0.0002 !
! D1 D(2,1,4,3) 104.9443 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKCH-135-036|Freq|RB3LYP|6-31G(d,p)|F3N1|YC14518 |28-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||NF3 optimisation||0,1|N,0.262313365,1.3777104627,0.| F,0.8760894393,1.9979551298,1.0743079384|F,0.8760668502,0.1371989866,0 .0000001218|F,0.8760894393,1.9979549187,-1.0743080602||Version=EM64W-G 09RevD.01|State=1-A1|HF=-354.0713106|RMSD=2.256e-010|RMSF=1.026e-004|Z eroPoint=0.0103209|Thermal=0.0138913|Dipole=-0.0378002,0.0000005,0.|Di poleDeriv=0.6945237,0.000015,0.0000106,0.0000128,1.4224962,0.0000023,0 .0000069,0.0000023,1.4224989,-0.2315175,-0.2292313,-0.3970421,-0.03701 09,-0.3082743,-0.2873103,-0.0641066,-0.2873144,-0.6400403,-0.231503,0. 4584505,-0.0000017,0.0740094,-0.8059348,-0.0000015,-0.0000002,-0.00000 14,-0.1423999,-0.2315127,-0.2292311,0.3970385,-0.0370093,-0.3082774,0. 2873106,0.0641034,0.2873146,-0.6400476|Polar=9.1196979,0.0001258,15.60 73497,0.0000815,-0.0000398,15.6073037|PG=C03V [C3(N1),3SGV(F1)]|NImag= 0||0.43452540,-0.00000034,0.32168512,0.00000178,0.00000124,0.32168656, -0.14484322,-0.05301454,-0.09182558,0.08326601,-0.04068576,-0.08507997 ,-0.03835867,0.03854223,0.11644119,-0.07047151,-0.03835893,-0.12937515 ,0.06675736,0.07974814,0.20852824,-0.14483959,0.10602975,-0.00000021,0 .03078830,-0.01447411,0.01083172,0.08326321,0.08137185,-0.15152455,0.0 0000005,-0.00214540,-0.05152466,-0.03997078,-0.07708157,0.25457319,0., -0.00000054,-0.06293471,0.01794966,-0.04280886,-0.00373219,0.,-0.00000 002,0.07039904,-0.14484301,-0.05301435,0.09182490,0.03078890,0.0166173 9,-0.00711800,0.03078830,-0.00214541,-0.01794966,0.08326601,-0.0406852 3,-0.08508024,0.03835800,0.01661739,0.02016372,-0.00141892,-0.01447411 ,-0.05152464,0.04280887,0.03854222,0.11644116,0.07047063,0.03835885,-0 .12937561,0.00711800,0.00141890,-0.07542118,-0.01083172,0.03997079,-0. 00373221,-0.06675737,-0.07974812,0.20852827||-0.00030755,0.,0.,0.00010 252,-0.00000314,-0.00000544,0.00010252,0.00000628,0.,0.00010252,-0.000 00314,0.00000544|||@
THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS.
-- VLADIMIR NABAKOV
Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Feb 28 16:17:02 2019.