SJL1218 SF4 OPT POP.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= 8584.
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Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
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The following legend is applicable only to US Government
contracts under FAR:
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and (c) of the Commercial Computer Software - Restricted
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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
14-Mar-2019
******************************************
%chk=H:\justin\1styearlab\sjl1218_sf4_opt_pop.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;
----------------
sf4 optimisation
----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
S -0.30275 0.45935 -0.22335
F -1.92605 0.30703 0.03001
F -0.54708 0.76078 1.28762
F -1.08294 -0.35767 -1.45327
F 1.29449 0.20802 -0.17544
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.65 estimate D2E/DX2 !
! R2 R(1,3) 1.56 estimate D2E/DX2 !
! R3 R(1,4) 1.67 estimate D2E/DX2 !
! R4 R(1,5) 1.6176 estimate D2E/DX2 !
! A1 A(2,1,3) 73.4422 estimate D2E/DX2 !
! A2 A(2,1,4) 66.9402 estimate D2E/DX2 !
! A3 A(2,1,5) 162.2776 estimate D2E/DX2 !
! A4 A(3,1,4) 137.2811 estimate D2E/DX2 !
! A5 A(3,1,5) 98.9739 estimate D2E/DX2 !
! A6 A(4,1,5) 114.0227 estimate D2E/DX2 !
! D1 D(2,1,4,3) -23.4242 estimate D2E/DX2 !
! D2 D(2,1,5,3) -63.0227 estimate D2E/DX2 !
! D3 D(2,1,5,4) 89.1935 estimate D2E/DX2 !
! D4 D(3,1,5,4) 152.2162 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 24 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.302749 0.459351 -0.223350
2 9 0 -1.926050 0.307033 0.030015
3 9 0 -0.547083 0.760780 1.287624
4 9 0 -1.082935 -0.357666 -1.453266
5 9 0 1.294495 0.208019 -0.175435
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.650000 0.000000
3 F 1.560000 1.920681 0.000000
4 F 1.670000 1.831062 3.008410 0.000000
5 F 1.617606 3.228610 2.416091 2.757721 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.166613 -0.086877 0.182280
2 9 0 1.336002 0.561698 -0.027482
3 9 0 -0.373917 1.433550 -0.098658
4 9 0 1.008768 -1.238283 -0.103457
5 9 0 -1.674652 -0.602517 -0.094456
---------------------------------------------------------------------
Rotational constants (GHZ): 6.0933431 4.5244348 2.6408106
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 294.3006302076 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 5.83D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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.
Keep R1 ints in memory in canonical form, NReq=5933369.
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.
EnCoef did 3 forward-backward iterations
EnCoef did 2 forward-backward iterations
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -797.301458020 A.U. after 19 cycles
NFock= 19 Conv=0.52D-08 -V/T= 2.0041
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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)
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) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -89.17221 -24.77167 -24.75569 -24.70714 -24.66391
Alpha occ. eigenvalues -- -8.19601 -6.16056 -6.16031 -6.15264 -1.32017
Alpha occ. eigenvalues -- -1.25807 -1.22994 -1.13202 -0.78653 -0.61197
Alpha occ. eigenvalues -- -0.60257 -0.55936 -0.52798 -0.48467 -0.47406
Alpha occ. eigenvalues -- -0.46682 -0.45431 -0.40379 -0.37968 -0.31244
Alpha occ. eigenvalues -- -0.30945
Alpha virt. eigenvalues -- -0.17681 0.02520 0.08410 0.20984 0.29133
Alpha virt. eigenvalues -- 0.31371 0.31912 0.57049 0.59276 0.68372
Alpha virt. eigenvalues -- 0.76215 0.85574 1.07136 1.08976 1.12269
Alpha virt. eigenvalues -- 1.16355 1.17566 1.18287 1.20133 1.24099
Alpha virt. eigenvalues -- 1.24744 1.28859 1.30561 1.41133 1.44715
Alpha virt. eigenvalues -- 1.55154 1.61902 1.66685 1.68954 1.71474
Alpha virt. eigenvalues -- 1.75100 1.76770 1.78759 1.82128 1.84000
Alpha virt. eigenvalues -- 1.87314 1.90728 1.91861 1.93135 2.00442
Alpha virt. eigenvalues -- 2.03951 2.09123 2.38167 2.42396 2.53574
Alpha virt. eigenvalues -- 2.60124 2.90363 2.98142 3.84013 3.92330
Alpha virt. eigenvalues -- 4.15203 4.25240 4.44148
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -89.17221 -24.77167 -24.75569 -24.70714 -24.66391
1 1 S 1S 0.99613 0.00000 0.00001 0.00000 0.00000
2 2S 0.01484 -0.00002 -0.00004 0.00001 0.00000
3 2PX 0.00001 0.00011 0.00002 -0.00007 -0.00008
4 2PY 0.00003 0.00003 -0.00013 0.00007 -0.00004
5 2PZ -0.00014 0.00002 0.00002 0.00002 0.00002
6 3S -0.02410 -0.00051 -0.00023 -0.00045 -0.00051
7 3PX -0.00001 -0.00032 -0.00012 0.00016 0.00014
8 3PY 0.00001 -0.00007 0.00054 -0.00016 0.00007
9 3PZ 0.00006 -0.00008 -0.00010 -0.00004 -0.00004
10 4S 0.00256 -0.00060 -0.00085 -0.00075 -0.00073
11 4PX 0.00005 0.00116 0.00016 -0.00068 -0.00103
12 4PY -0.00003 0.00039 -0.00089 0.00069 -0.00044
13 4PZ 0.00001 0.00015 0.00016 0.00015 0.00010
14 5XX 0.00856 0.00075 0.00002 0.00029 0.00068
15 5YY 0.00857 0.00015 0.00073 0.00041 0.00016
16 5ZZ 0.00859 0.00016 0.00011 0.00018 0.00018
17 5XY 0.00000 0.00028 -0.00016 -0.00033 0.00033
18 5XZ 0.00000 0.00009 0.00003 -0.00006 -0.00003
19 5YZ 0.00000 0.00002 -0.00014 0.00005 -0.00002
20 2 F 1S 0.00003 0.00009 -0.00014 -0.00034 0.99291
21 2S 0.00020 0.00047 -0.00020 -0.00022 0.01937
22 2PX -0.00002 -0.00003 0.00010 0.00006 -0.00047
23 2PY -0.00001 -0.00001 -0.00001 0.00010 -0.00017
24 2PZ 0.00000 0.00003 0.00000 -0.00001 0.00004
25 3S -0.00035 -0.00155 0.00057 0.00047 0.01633
26 3PX -0.00010 0.00022 -0.00006 -0.00017 0.00004
27 3PY -0.00004 0.00010 -0.00013 0.00002 0.00003
28 3PZ 0.00001 -0.00013 0.00003 0.00004 0.00002
29 4XX 0.00001 0.00025 -0.00013 -0.00012 -0.00849
30 4YY 0.00013 0.00033 -0.00017 -0.00005 -0.00836
31 4ZZ 0.00017 0.00034 -0.00017 -0.00016 -0.00830
32 4XY -0.00007 -0.00006 0.00003 0.00006 -0.00010
33 4XZ 0.00003 0.00005 -0.00001 -0.00001 0.00003
34 4YZ 0.00001 0.00002 -0.00001 0.00000 0.00001
35 3 F 1S 0.00003 -0.00004 0.99293 0.00006 0.00008
36 2S 0.00014 0.00001 0.01947 0.00023 -0.00021
37 2PX 0.00000 -0.00001 -0.00003 -0.00003 -0.00007
38 2PY 0.00003 -0.00002 -0.00065 -0.00001 0.00007
39 2PZ 0.00000 0.00000 0.00005 0.00003 -0.00001
40 3S -0.00014 0.00005 0.01596 -0.00076 0.00064
41 3PX 0.00000 -0.00001 0.00000 0.00012 -0.00003
42 3PY -0.00014 -0.00004 0.00031 0.00007 -0.00013
43 3PZ 0.00002 0.00000 -0.00003 -0.00011 0.00003
44 4XX 0.00013 0.00001 -0.00821 0.00017 -0.00020
45 4YY -0.00010 -0.00001 -0.00857 0.00013 -0.00013
46 4ZZ 0.00013 0.00003 -0.00821 0.00017 -0.00017
47 4XY 0.00004 -0.00007 0.00006 -0.00005 -0.00001
48 4XZ -0.00001 -0.00001 -0.00001 0.00001 0.00001
49 4YZ 0.00005 -0.00001 0.00007 0.00005 -0.00001
50 4 F 1S 0.00003 -0.00004 0.00002 0.99294 0.00030
51 2S 0.00017 -0.00001 0.00018 0.01934 -0.00023
52 2PX -0.00001 0.00002 -0.00002 -0.00041 0.00001
53 2PY 0.00002 0.00001 -0.00001 0.00020 -0.00012
54 2PZ 0.00001 0.00001 0.00003 0.00001 -0.00001
55 3S -0.00027 -0.00004 -0.00058 0.01617 0.00055
56 3PX -0.00010 -0.00013 0.00007 0.00001 -0.00013
57 3PY 0.00009 0.00001 0.00005 0.00004 0.00008
58 3PZ 0.00001 -0.00003 -0.00009 0.00003 0.00004
59 4XX 0.00006 0.00005 0.00010 -0.00835 -0.00018
60 4YY 0.00005 0.00004 0.00016 -0.00836 -0.00003
61 4ZZ 0.00013 -0.00001 0.00014 -0.00827 -0.00017
62 4XY 0.00009 -0.00001 -0.00002 0.00010 -0.00001
63 4XZ 0.00003 -0.00001 0.00003 0.00002 0.00000
64 4YZ -0.00002 0.00000 -0.00001 -0.00002 0.00002
65 5 F 1S 0.00002 0.99293 0.00004 0.00006 0.00007
66 2S 0.00012 0.01925 0.00003 0.00004 0.00042
67 2PX -0.00001 0.00048 0.00002 -0.00001 0.00002
68 2PY 0.00000 0.00017 0.00000 0.00003 0.00000
69 2PZ 0.00000 -0.00002 0.00001 0.00001 0.00004
70 3S -0.00007 0.01643 0.00004 -0.00014 -0.00136
71 3PX 0.00015 -0.00008 0.00000 0.00012 -0.00021
72 3PY 0.00006 -0.00003 0.00004 -0.00014 -0.00005
73 3PZ 0.00002 0.00004 0.00000 -0.00003 -0.00014
74 4XX -0.00008 -0.00855 0.00005 0.00011 0.00019
75 4YY 0.00008 -0.00832 -0.00005 0.00002 0.00030
76 4ZZ 0.00009 -0.00830 0.00006 0.00006 0.00030
77 4XY -0.00007 -0.00010 -0.00003 -0.00001 -0.00004
78 4XZ -0.00004 -0.00005 0.00000 0.00001 -0.00007
79 4YZ -0.00001 -0.00002 0.00001 -0.00002 -0.00002
6 7 8 9 10
O O O O O
Eigenvalues -- -8.19601 -6.16056 -6.16031 -6.15264 -1.32017
1 1 S 1S -0.27993 -0.00107 -0.00004 -0.00640 0.03185
2 2S 1.02284 0.00394 0.00014 0.02391 -0.14334
3 2PX -0.00039 0.97831 0.06439 -0.14215 0.00312
4 2PY 0.00362 -0.08722 0.97404 -0.15912 -0.03510
5 2PZ -0.02176 0.12944 0.16986 0.96837 0.02162
6 3S 0.06909 -0.00180 -0.00091 -0.00436 0.27626
7 3PX 0.00010 0.03237 0.00215 -0.00448 -0.00429
8 3PY 0.00112 -0.00285 0.03179 -0.00505 0.06866
9 3PZ -0.00259 0.00366 0.00446 0.02638 -0.04789
10 4S -0.01100 0.00012 0.00132 0.00070 0.01613
11 4PX -0.00064 -0.00447 -0.00042 0.00102 0.00163
12 4PY -0.00002 0.00021 -0.00509 0.00092 -0.00468
13 4PZ 0.00058 -0.00080 -0.00136 -0.00672 0.00340
14 5XX -0.01280 0.00080 -0.00053 0.00271 0.00455
15 5YY -0.01331 0.00081 0.00281 0.00206 0.01644
16 5ZZ -0.01584 0.00022 -0.00037 -0.00058 -0.02710
17 5XY 0.00013 -0.00039 0.00036 0.00003 0.00241
18 5XZ 0.00013 -0.00289 -0.00016 0.00025 0.00149
19 5YZ -0.00010 0.00037 -0.00273 0.00081 -0.00942
20 2 F 1S -0.00011 0.00004 0.00003 0.00008 -0.07492
21 2S -0.00021 0.00100 0.00054 0.00027 0.16803
22 2PX -0.00009 -0.00025 -0.00008 0.00000 -0.04629
23 2PY -0.00006 -0.00007 -0.00015 0.00002 -0.01321
24 2PZ 0.00002 0.00000 -0.00001 0.00001 0.00270
25 3S 0.00073 -0.00346 -0.00194 -0.00065 0.14010
26 3PX 0.00176 0.00319 0.00150 -0.00057 -0.01931
27 3PY 0.00079 0.00122 0.00101 -0.00030 -0.00568
28 3PZ -0.00027 -0.00038 -0.00016 -0.00006 0.00023
29 4XX -0.00104 -0.00037 -0.00043 0.00040 0.01067
30 4YY -0.00019 0.00051 0.00055 0.00018 0.00539
31 4ZZ -0.00013 0.00063 0.00031 0.00009 0.00434
32 4XY -0.00050 -0.00074 -0.00004 0.00006 0.00361
33 4XZ 0.00014 0.00015 0.00018 0.00058 -0.00025
34 4YZ 0.00005 0.00012 -0.00006 0.00026 -0.00021
35 3 F 1S -0.00004 -0.00013 0.00001 0.00009 -0.15762
36 2S 0.00030 -0.00108 0.00151 0.00010 0.35413
37 2PX -0.00002 -0.00002 0.00003 -0.00001 0.01306
38 2PY -0.00023 0.00025 -0.00042 0.00010 -0.08326
39 2PZ 0.00005 -0.00002 0.00004 0.00003 0.01139
40 3S -0.00139 0.00354 -0.00557 -0.00003 0.31371
41 3PX -0.00011 -0.00026 -0.00061 0.00016 0.00569
42 3PY 0.00250 -0.00159 0.00460 -0.00086 -0.04474
43 3PZ -0.00046 0.00015 -0.00081 -0.00020 0.00435
44 4XX 0.00027 -0.00078 0.00096 0.00011 0.00614
45 4YY -0.00060 -0.00034 -0.00043 0.00026 0.02749
46 4ZZ 0.00018 -0.00089 0.00083 -0.00007 0.00655
47 4XY 0.00003 0.00073 0.00040 -0.00015 -0.00270
48 4XZ 0.00000 -0.00014 -0.00009 -0.00007 0.00043
49 4YZ 0.00012 0.00009 0.00033 0.00073 -0.00248
50 4 F 1S -0.00007 0.00000 -0.00010 0.00008 -0.05183
51 2S -0.00007 0.00068 -0.00108 0.00039 0.11377
52 2PX -0.00012 -0.00013 0.00023 -0.00004 -0.01730
53 2PY 0.00006 0.00012 -0.00022 0.00003 0.02427
54 2PZ 0.00002 0.00002 -0.00002 0.00002 0.00329
55 3S 0.00035 -0.00229 0.00330 -0.00110 0.10469
56 3PX 0.00139 0.00201 -0.00211 -0.00001 -0.01181
57 3PY -0.00112 -0.00199 0.00196 0.00005 0.01431
58 3PZ -0.00028 -0.00053 0.00040 -0.00008 0.00122
59 4XX -0.00052 0.00011 0.00014 0.00019 0.00494
60 4YY -0.00032 -0.00039 -0.00056 0.00039 0.00499
61 4ZZ 0.00002 0.00033 -0.00091 0.00014 0.00090
62 4XY 0.00057 0.00093 -0.00060 -0.00005 -0.00437
63 4XZ 0.00012 0.00020 -0.00008 0.00044 -0.00030
64 4YZ -0.00010 -0.00027 0.00001 -0.00039 0.00052
65 5 F 1S 0.00004 -0.00009 -0.00001 0.00004 -0.08966
66 2S 0.00062 -0.00148 -0.00043 0.00035 0.20025
67 2PX 0.00023 -0.00035 -0.00021 0.00006 0.04161
68 2PY 0.00008 -0.00020 0.00004 0.00001 0.01787
69 2PZ 0.00005 -0.00002 0.00000 0.00003 0.00449
70 3S -0.00212 0.00518 0.00142 -0.00097 0.18354
71 3PX -0.00232 0.00380 0.00184 -0.00054 0.02602
72 3PY -0.00085 0.00173 -0.00006 -0.00011 0.01052
73 3PZ -0.00044 0.00058 0.00022 -0.00029 0.00166
74 4XX -0.00037 -0.00002 0.00064 -0.00003 0.01436
75 4YY 0.00038 -0.00069 -0.00068 0.00025 0.00461
76 4ZZ 0.00050 -0.00104 -0.00039 0.00008 0.00296
77 4XY -0.00040 0.00082 -0.00039 -0.00001 0.00439
78 4XZ -0.00014 0.00005 0.00001 -0.00068 0.00077
79 4YZ -0.00007 0.00008 -0.00011 -0.00023 0.00029
11 12 13 14 15
O O O O O
Eigenvalues -- -1.25807 -1.22994 -1.13202 -0.78653 -0.61197
1 1 S 1S 0.00383 0.00878 -0.00008 0.06558 -0.00030
2 2S -0.01716 -0.03903 0.00055 -0.28790 -0.00064
3 2PX 0.05320 -0.05045 -0.01943 0.01526 0.11536
4 2PY 0.04094 0.04690 -0.02042 -0.00105 0.11289
5 2PZ 0.00298 0.00491 -0.00224 0.02627 0.00297
6 3S 0.03505 0.07864 -0.00209 0.69585 -0.00850
7 3PX -0.10623 0.10232 0.03923 -0.03819 -0.29685
8 3PY -0.08107 -0.09362 0.04359 0.00374 -0.29000
9 3PZ -0.00651 -0.01217 0.00414 -0.07564 -0.00731
10 4S 0.00170 0.01050 0.00207 0.11521 0.02875
11 4PX 0.00426 -0.00301 0.00020 0.00001 0.00138
12 4PY 0.00427 0.00283 0.00233 -0.00830 -0.00255
13 4PZ 0.00035 -0.00008 0.00007 0.00471 -0.00652
14 5XX 0.02458 0.02279 0.02402 -0.01132 0.03026
15 5YY -0.02599 -0.01607 -0.01840 -0.00938 -0.03773
16 5ZZ -0.00227 -0.00625 -0.00070 -0.01257 0.00274
17 5XY 0.01594 -0.00694 0.03536 -0.00020 0.00757
18 5XZ 0.01435 -0.01302 -0.00293 0.00399 0.02569
19 5YZ 0.01110 0.01332 -0.00466 -0.00009 0.02446
20 2 F 1S 0.04906 -0.08863 -0.18556 0.05546 -0.04754
21 2S -0.10642 0.19457 0.40437 -0.11153 0.10466
22 2PX 0.02425 -0.02570 -0.04686 -0.09878 0.21217
23 2PY 0.00463 -0.03871 -0.00824 -0.04016 0.04426
24 2PZ -0.00136 0.00282 0.00674 0.01069 -0.02619
25 3S -0.10148 0.18619 0.42777 -0.18628 0.15440
26 3PX 0.01189 -0.01713 -0.04111 -0.04964 0.12524
27 3PY 0.00312 -0.01846 -0.01236 -0.02052 0.02535
28 3PZ -0.00043 0.00096 0.00351 0.00497 -0.01430
29 4XX -0.00632 0.00998 0.01872 0.01055 -0.01219
30 4YY -0.00206 0.00442 0.00392 0.00295 0.00139
31 4ZZ -0.00070 0.00226 0.00229 0.00362 0.00191
32 4XY -0.00290 0.00480 0.00796 0.00476 -0.00381
33 4XZ 0.00072 -0.00053 -0.00119 -0.00078 0.00156
34 4YZ 0.00037 -0.00006 -0.00045 -0.00029 0.00018
35 3 F 1S 0.08719 0.11111 0.06338 0.07152 -0.03476
36 2S -0.19729 -0.24965 -0.14016 -0.15335 0.06741
37 2PX -0.01333 0.00587 0.02254 0.01317 -0.16497
38 2PY 0.03219 0.03828 0.00966 -0.18748 0.24312
39 2PZ -0.00563 -0.00610 -0.00172 0.02590 -0.06350
40 3S -0.18067 -0.23816 -0.15380 -0.23295 0.13364
41 3PX -0.00602 0.00199 0.00936 0.00494 -0.10368
42 3PY 0.01660 0.02446 0.01490 -0.09845 0.13885
43 3PZ -0.00190 -0.00265 -0.00227 0.01198 -0.03621
44 4XX -0.00313 -0.00321 0.00045 -0.00092 -0.00225
45 4YY -0.01092 -0.01607 -0.00751 0.01591 -0.01422
46 4ZZ -0.00399 -0.00421 -0.00083 0.00061 -0.00240
47 4XY 0.00140 0.00088 0.00006 -0.00121 0.01050
48 4XZ 0.00006 -0.00023 -0.00013 0.00005 -0.00140
49 4YZ 0.00053 0.00158 0.00067 -0.00207 0.00294
50 4 F 1S 0.01424 -0.17097 0.13693 0.05585 0.00229
51 2S -0.03404 0.37979 -0.30109 -0.11779 -0.00995
52 2PX -0.00029 -0.04100 0.03358 -0.09543 -0.02877
53 2PY -0.00866 0.05076 0.00216 0.07392 -0.03521
54 2PZ -0.00097 0.00810 -0.00323 0.01534 -0.00577
55 3S -0.02537 0.36087 -0.31921 -0.18024 -0.00072
56 3PX -0.00203 -0.02564 0.02751 -0.05419 -0.01982
57 3PY -0.00240 0.02865 -0.01101 0.03842 -0.02090
58 3PZ 0.00015 0.00301 -0.00278 0.00617 -0.00333
59 4XX -0.00094 0.01441 -0.00980 0.00753 0.00251
60 4YY -0.00181 0.01339 -0.00648 0.00472 -0.00477
61 4ZZ -0.00182 0.00544 -0.00194 0.00135 -0.00298
62 4XY -0.00031 -0.00999 0.00825 -0.00662 0.00116
63 4XZ -0.00025 -0.00059 0.00060 -0.00092 -0.00015
64 4YZ 0.00031 0.00108 -0.00091 0.00065 -0.00022
65 5 F 1S -0.20317 0.01036 -0.01746 0.06904 0.04734
66 2S 0.45678 -0.02342 0.04122 -0.14912 -0.09996
67 2PX 0.06794 -0.00075 0.00014 0.17788 0.36953
68 2PY 0.02151 -0.00580 -0.00017 0.06087 0.08374
69 2PZ 0.00813 -0.00023 0.00055 0.02494 0.06908
70 3S 0.43006 -0.02148 0.03991 -0.22270 -0.16961
71 3PX 0.04246 0.00045 -0.00041 0.09640 0.22324
72 3PY 0.01371 -0.00289 -0.00055 0.03226 0.04927
73 3PZ 0.00288 0.00010 0.00018 0.01076 0.03892
74 4XX 0.02600 -0.00143 -0.00040 0.01394 0.02074
75 4YY 0.00927 -0.00109 0.00106 0.00135 0.00064
76 4ZZ 0.00749 -0.00066 0.00167 0.00049 -0.00123
77 4XY 0.00741 -0.00075 -0.00053 0.00524 0.00605
78 4XZ 0.00092 -0.00035 -0.00078 0.00137 0.00265
79 4YZ 0.00071 0.00005 -0.00025 0.00049 0.00067
16 17 18 19 20
O O O O O
Eigenvalues -- -0.60257 -0.55936 -0.52798 -0.48467 -0.47406
1 1 S 1S 0.00802 0.00844 -0.00035 -0.00100 -0.00153
2 2S -0.03493 -0.03456 0.00074 0.00683 0.00852
3 2PX -0.11623 0.00286 0.01495 -0.00055 -0.01194
4 2PY 0.11975 0.00011 0.01219 -0.00519 -0.01338
5 2PZ 0.00164 -0.15462 0.00086 0.00014 -0.00273
6 3S 0.08828 0.10128 -0.00592 -0.00494 -0.01355
7 3PX 0.30006 -0.00701 -0.04040 0.00312 0.03159
8 3PY -0.30781 -0.00097 -0.02920 0.01517 0.03649
9 3PZ -0.00636 0.40222 -0.00199 -0.00130 0.00756
10 4S 0.03753 -0.01693 0.00555 -0.03396 -0.02522
11 4PX 0.00439 -0.01589 0.04347 -0.01435 0.03530
12 4PY -0.02304 -0.00009 -0.06929 0.02063 0.08822
13 4PZ -0.00385 0.15518 -0.00264 0.01276 -0.00004
14 5XX 0.01066 0.01660 -0.03910 0.04491 0.06407
15 5YY -0.01824 0.01647 0.03830 -0.03935 -0.05729
16 5ZZ 0.00483 -0.04151 -0.00037 -0.00045 -0.00135
17 5XY 0.00291 0.00106 0.07788 0.02776 0.04425
18 5XZ -0.02540 -0.00758 -0.00003 -0.04254 0.02199
19 5YZ 0.02668 0.02275 0.00388 -0.04520 0.02062
20 2 F 1S 0.02862 -0.00227 0.00098 0.01347 0.02419
21 2S -0.06034 -0.00555 -0.00350 -0.03892 -0.04191
22 2PX -0.10319 0.01693 -0.09957 -0.11728 -0.19721
23 2PY -0.10764 0.00423 0.25099 -0.05657 -0.04925
24 2PZ 0.01420 0.16516 -0.01045 -0.09439 0.07595
25 3S -0.09925 0.03715 -0.00020 -0.01942 -0.10586
26 3PX -0.06464 0.00630 -0.07047 -0.08195 -0.12925
27 3PY -0.05907 0.00149 0.18052 -0.04092 -0.03257
28 3PZ 0.00801 0.11017 -0.00842 -0.07950 0.05505
29 4XX 0.00516 -0.00682 0.00743 -0.00062 0.01374
30 4YY 0.00423 -0.00454 -0.00979 -0.00364 0.00664
31 4ZZ 0.00000 -0.00326 -0.00082 -0.00585 0.00311
32 4XY 0.00690 -0.00136 -0.01352 0.00165 0.00124
33 4XZ -0.00025 -0.01121 0.00033 0.00795 -0.00459
34 4YZ -0.00098 -0.00363 0.00200 0.00118 -0.00092
35 3 F 1S -0.04119 -0.00469 0.00041 -0.00190 -0.00232
36 2S 0.08762 0.00198 -0.01499 0.00237 0.01278
37 2PX 0.04290 -0.01818 0.39152 0.12526 0.23189
38 2PY 0.31689 0.08049 0.03687 0.04781 0.26369
39 2PZ -0.06841 0.33964 0.00189 -0.32280 0.11955
40 3S 0.14935 0.04006 0.04122 0.00513 -0.03040
41 3PX 0.03305 -0.01048 0.27768 0.08596 0.14868
42 3PY 0.18927 0.04959 0.02612 0.02744 0.18234
43 3PZ -0.03841 0.22801 0.00595 -0.23348 0.08467
44 4XX 0.00066 -0.00294 -0.00195 0.00141 0.01024
45 4YY -0.01863 -0.01144 -0.01200 -0.00035 -0.01000
46 4ZZ 0.00232 0.00155 -0.00457 -0.00389 0.00714
47 4XY -0.00500 0.00155 -0.02169 -0.00647 -0.00883
48 4XZ 0.00035 0.00210 0.00283 -0.00277 0.00381
49 4YZ 0.00407 -0.02098 0.00043 0.01598 -0.00559
50 4 F 1S 0.05512 -0.00367 -0.01369 -0.00483 -0.00936
51 2S -0.11036 -0.00491 0.04642 0.00700 0.01290
52 2PX -0.21881 0.01986 -0.05671 0.11535 0.17151
53 2PY 0.23337 -0.02537 -0.24327 0.04307 0.02616
54 2PZ 0.05857 0.15117 -0.03208 -0.03796 -0.00088
55 3S -0.20822 0.04632 -0.00444 0.02885 0.05040
56 3PX -0.13106 0.00781 -0.04082 0.07836 0.11062
57 3PY 0.13732 -0.01235 -0.16717 0.03272 0.01653
58 3PZ 0.03241 0.09572 -0.02540 -0.02640 0.00357
59 4XX 0.01315 -0.00719 0.01568 -0.00777 -0.01176
60 4YY 0.01275 -0.00788 -0.00385 0.00289 0.00034
61 4ZZ 0.00303 -0.00414 0.00625 -0.00051 -0.00198
62 4XY -0.01169 0.00234 0.00278 0.00000 0.00154
63 4XZ -0.00196 -0.00582 -0.00011 0.00068 0.00069
64 4YZ 0.00206 0.00635 -0.00180 -0.00178 0.00157
65 5 F 1S -0.01293 -0.00203 0.00442 0.00120 0.00145
66 2S 0.03129 -0.00093 -0.00493 0.00812 -0.00820
67 2PX -0.06134 -0.04203 0.17980 -0.03711 0.11404
68 2PY -0.17821 -0.02020 -0.23877 0.15535 0.40843
69 2PZ -0.02614 0.28174 0.03328 0.48902 -0.21197
70 3S 0.03672 0.02191 -0.01936 -0.01765 0.02850
71 3PX -0.03381 -0.02482 0.12180 -0.03380 0.08448
72 3PY -0.12129 -0.01383 -0.17179 0.10580 0.27875
73 3PZ -0.01554 0.18529 0.02346 0.34797 -0.15051
74 4XX 0.00109 -0.00658 0.01539 -0.00116 -0.00068
75 4YY -0.00472 -0.00234 -0.00765 0.00768 0.00156
76 4ZZ 0.00216 0.00006 0.00222 0.00907 -0.00529
77 4XY -0.01088 -0.00260 -0.00928 0.00503 0.01562
78 4XZ -0.00105 0.01440 0.00205 0.01999 -0.00963
79 4YZ -0.00118 0.00593 -0.00043 0.00665 -0.00131
21 22 23 24 25
O O O O O
Eigenvalues -- -0.46682 -0.45431 -0.40379 -0.37968 -0.31244
1 1 S 1S -0.00371 0.00157 -0.00427 -0.00014 -0.01718
2 2S 0.01841 -0.00614 0.02134 0.00001 0.08095
3 2PX 0.00526 -0.00692 0.02940 0.00976 -0.00831
4 2PY -0.03310 -0.00504 0.02007 0.00473 -0.00284
5 2PZ 0.01046 -0.03899 0.00783 -0.01094 0.05124
6 3S -0.03519 0.02023 -0.03874 -0.00171 -0.19013
7 3PX -0.01317 0.01722 -0.08030 -0.02866 0.02720
8 3PY 0.08846 0.01424 -0.05746 -0.01486 0.00273
9 3PZ -0.02740 0.10575 -0.02054 0.03137 -0.14238
10 4S -0.05022 -0.01228 -0.07098 0.00038 -0.18571
11 4PX 0.03680 0.04718 0.04603 0.04850 -0.01232
12 4PY -0.01099 -0.03388 0.00083 0.01824 0.08608
13 4PZ -0.00929 0.05272 0.00931 0.01151 -0.03107
14 5XX 0.02953 0.01444 -0.03229 -0.01488 0.03389
15 5YY -0.02398 -0.01005 0.03707 0.00963 0.01512
16 5ZZ -0.00218 -0.00638 -0.00645 0.00076 -0.02682
17 5XY 0.05116 0.01396 -0.04944 -0.01231 -0.01400
18 5XZ -0.00831 0.05711 -0.00445 0.02464 0.00427
19 5YZ 0.00801 -0.04711 -0.01220 0.02206 0.00599
20 2 F 1S 0.01760 0.00451 0.00123 0.00443 0.00336
21 2S -0.03856 -0.00476 -0.01326 -0.00661 -0.01580
22 2PX -0.05624 -0.01401 0.33238 0.24386 -0.20797
23 2PY -0.24795 -0.04194 0.00866 0.00770 0.47640
24 2PZ -0.03362 0.21761 -0.23898 0.47287 0.08711
25 3S -0.05699 -0.02606 0.00211 -0.03771 0.01113
26 3PX -0.03528 -0.00690 0.24119 0.18511 -0.14807
27 3PY -0.17427 -0.02938 0.01328 0.01310 0.33735
28 3PZ -0.02681 0.15908 -0.17517 0.34742 0.06884
29 4XX -0.00067 0.00224 -0.02352 -0.01314 0.00120
30 4YY 0.00800 0.00387 0.00298 0.00513 -0.00776
31 4ZZ -0.00173 0.00331 -0.00334 0.00646 -0.00440
32 4XY 0.00794 0.00085 -0.00912 -0.00655 -0.01086
33 4XZ 0.00171 -0.00899 0.01143 -0.01746 -0.00232
34 4YZ 0.00195 -0.01011 0.00258 -0.00560 0.00117
35 3 F 1S -0.00389 -0.00358 -0.00657 -0.00410 0.00553
36 2S 0.01640 -0.01141 0.01956 0.02320 -0.02143
37 2PX -0.01181 -0.01433 0.35050 0.19221 -0.19149
38 2PY -0.00517 -0.05740 -0.12205 -0.08173 -0.05917
39 2PZ 0.10816 -0.32644 0.10076 -0.13733 0.04904
40 3S 0.00361 0.05847 0.03284 -0.00760 -0.00433
41 3PX -0.00943 -0.01467 0.24487 0.13074 -0.12650
42 3PY -0.00401 -0.05244 -0.09347 -0.05988 -0.04397
43 3PZ 0.08050 -0.23911 0.06702 -0.09110 0.03763
44 4XX -0.00029 -0.01022 -0.00089 0.00346 0.00342
45 4YY 0.00890 -0.00380 0.00881 0.01351 -0.00537
46 4ZZ 0.00561 -0.01277 0.00083 0.00442 -0.00731
47 4XY -0.00151 0.00092 -0.01155 -0.00495 0.00546
48 4XZ -0.00022 0.00131 -0.00043 0.00554 0.00045
49 4YZ -0.00669 0.01514 -0.00355 0.00289 -0.00018
50 4 F 1S -0.00521 -0.00251 0.00364 0.00058 -0.02201
51 2S 0.01570 0.02157 -0.00386 0.00212 0.05483
52 2PX 0.37304 0.16036 0.03234 -0.02514 0.06712
53 2PY 0.13965 -0.06641 0.30226 0.17761 0.38096
54 2PZ -0.13675 0.43455 0.24282 -0.30345 0.07519
55 3S 0.00186 -0.03153 -0.01188 -0.00809 0.10686
56 3PX 0.25971 0.11944 0.02167 -0.02197 0.02743
57 3PY 0.09493 -0.05318 0.21950 0.12890 0.28178
58 3PZ -0.09913 0.31759 0.17245 -0.21551 0.06046
59 4XX -0.01545 0.00035 0.00141 0.00463 -0.00068
60 4YY 0.01310 0.00641 0.01087 0.00591 0.00797
61 4ZZ 0.00277 0.01280 0.00141 -0.00174 0.00138
62 4XY 0.00565 0.00658 -0.00649 -0.00534 -0.01350
63 4XZ 0.00636 -0.01409 -0.00777 0.00938 -0.00048
64 4YZ -0.00318 0.01552 0.00481 -0.00125 0.00237
65 5 F 1S 0.00005 -0.00175 -0.00367 -0.00281 -0.00942
66 2S -0.00267 -0.01177 -0.00505 -0.00976 0.01018
67 2PX 0.24010 0.08018 -0.00069 -0.01644 0.11299
68 2PY -0.33597 -0.08611 0.05122 0.01809 -0.01802
69 2PZ 0.01627 -0.12934 -0.01168 0.01251 0.07287
70 3S 0.02047 0.04654 0.04809 0.04723 0.07790
71 3PX 0.16767 0.06062 0.01067 -0.00427 0.09570
72 3PY -0.23449 -0.04906 0.03746 0.01166 -0.01017
73 3PZ 0.01362 -0.09946 -0.00411 0.00775 0.05462
74 4XX 0.01009 -0.00520 0.00025 -0.00705 -0.00178
75 4YY -0.01059 -0.00868 -0.00619 -0.00801 -0.00492
76 4ZZ -0.00160 -0.00841 -0.00589 -0.00703 -0.00779
77 4XY -0.01010 -0.00131 0.00368 0.00033 0.00120
78 4XZ 0.00052 -0.00506 0.00119 0.00028 0.00024
79 4YZ -0.00111 -0.00417 0.00053 0.00017 0.00004
26 27 28 29 30
O V V V V
Eigenvalues -- -0.30945 -0.17681 0.02520 0.08410 0.20984
1 1 S 1S 0.03806 -0.02767 0.00816 0.00896 -0.06228
2 2S -0.17909 0.12786 -0.04468 -0.03711 0.03824
3 2PX 0.02131 -0.00856 0.03956 -0.25906 -0.03557
4 2PY 0.02472 -0.02978 -0.23949 -0.03078 -0.00723
5 2PZ -0.12789 -0.21711 0.01089 -0.00446 -0.02903
6 3S 0.42094 -0.32198 0.07467 0.12915 -1.58785
7 3PX -0.06546 0.03101 -0.12638 0.80910 0.12551
8 3PY -0.07022 0.08619 0.74306 0.09388 0.04009
9 3PZ 0.35633 0.64693 -0.03835 0.01318 0.12645
10 4S 0.41508 -0.33863 0.24998 0.04677 2.34839
11 4PX -0.00584 -0.03390 -0.06210 0.90358 0.04547
12 4PY 0.04854 -0.00732 0.76103 0.15057 0.07493
13 4PZ 0.08747 0.26525 -0.05065 -0.00603 -0.32901
14 5XX -0.06788 0.06782 0.05543 -0.02984 -0.06708
15 5YY -0.04053 0.04444 -0.11457 -0.02814 -0.03600
16 5ZZ 0.06108 -0.08753 0.05559 0.03898 0.06885
17 5XY -0.00646 -0.00647 -0.06370 0.03052 0.01536
18 5XZ -0.01065 -0.01212 -0.00923 0.05745 0.00916
19 5YZ -0.00170 -0.01159 0.04374 0.00464 0.00407
20 2 F 1S 0.01242 -0.01176 0.02220 0.05945 0.02698
21 2S -0.02180 0.00519 -0.00861 -0.05598 0.03163
22 2PX 0.07217 -0.12153 0.11092 0.24214 -0.06587
23 2PY 0.26147 -0.05935 -0.00745 0.11530 -0.03856
24 2PZ -0.15649 -0.15708 -0.01640 -0.09070 0.02505
25 3S -0.09669 0.13153 -0.24544 -0.60409 -0.51139
26 3PX 0.06876 -0.11497 0.14527 0.29218 0.10152
27 3PY 0.18866 -0.05140 -0.02558 0.14207 0.02809
28 3PZ -0.12824 -0.13263 -0.01693 -0.07894 0.01095
29 4XX 0.00152 -0.00912 0.01314 0.03209 0.00532
30 4YY 0.00095 -0.00846 0.01737 0.02653 0.03461
31 4ZZ 0.00467 -0.00949 0.02148 0.04152 0.05301
32 4XY -0.00663 0.00002 0.00377 0.00391 -0.01762
33 4XZ 0.00248 -0.00109 0.00017 -0.00488 0.00500
34 4YZ 0.00230 -0.00052 0.00074 -0.00254 0.00246
35 3 F 1S 0.01920 -0.01728 0.06522 -0.00385 0.02816
36 2S -0.02683 0.01788 -0.07486 0.03121 0.04787
37 2PX -0.04495 0.00004 0.03167 -0.13078 0.02134
38 2PY 0.15476 -0.18247 0.27459 -0.03352 -0.11378
39 2PZ -0.15285 -0.16441 -0.08644 0.00904 0.05104
40 3S -0.15216 0.15942 -0.64710 -0.03357 -0.56493
41 3PX -0.02679 0.00293 -0.00646 -0.14877 -0.00012
42 3PY 0.13349 -0.16468 0.31952 -0.03662 0.07847
43 3PZ -0.12228 -0.12983 -0.08491 0.00138 0.01557
44 4XX 0.00976 -0.00741 0.02872 0.00323 0.04856
45 4YY 0.00089 -0.00896 0.03469 0.01460 0.00794
46 4ZZ 0.01152 -0.01173 0.04128 0.01027 0.06728
47 4XY 0.00161 0.00051 0.00515 -0.01161 0.00224
48 4XZ -0.00158 -0.00050 -0.00130 0.00562 -0.00023
49 4YZ 0.00173 -0.00527 -0.00311 0.00058 0.01172
50 4 F 1S 0.00539 -0.01911 -0.03960 0.03123 0.02637
51 2S 0.00197 0.02911 0.06918 -0.01886 0.01314
52 2PX 0.27980 -0.22587 -0.22997 0.04762 -0.02848
53 2PY 0.06566 0.12042 0.04171 -0.13125 0.06715
54 2PZ -0.15209 -0.14403 0.08409 -0.05193 0.04629
55 3S -0.07171 0.14979 0.31421 -0.35319 -0.44900
56 3PX 0.21260 -0.19045 -0.21970 0.06327 0.08699
57 3PY 0.03414 0.11302 0.06935 -0.16414 -0.06079
58 3PZ -0.11785 -0.11035 0.07101 -0.05029 0.01132
59 4XX -0.00006 -0.00528 -0.01889 0.01757 0.01603
60 4YY 0.00536 -0.00322 -0.00147 0.02503 0.01473
61 4ZZ 0.01053 -0.00788 -0.01099 0.02748 0.04588
62 4XY 0.00011 -0.00168 -0.00421 -0.00887 0.02556
63 4XZ 0.00021 -0.00493 0.00571 -0.00192 0.00896
64 4YZ -0.00219 0.00256 -0.00137 0.00456 -0.00746
65 5 F 1S 0.01912 -0.02223 -0.00438 -0.06433 0.02360
66 2S -0.03784 0.04976 0.01718 0.11227 0.03275
67 2PX -0.21933 0.24577 0.08032 0.20932 0.10879
68 2PY -0.06343 0.04778 -0.18612 0.11008 0.05365
69 2PZ -0.17388 -0.15525 0.02211 0.09759 0.06698
70 3S -0.12413 0.13601 0.02602 0.55839 -0.45038
71 3PX -0.17827 0.20851 0.06383 0.26871 -0.06428
72 3PY -0.05855 0.05030 -0.15536 0.12553 -0.03033
73 3PZ -0.12855 -0.11358 0.01865 0.08540 0.02027
74 4XX -0.00262 -0.00026 -0.00588 -0.00992 0.00250
75 4YY 0.00198 0.00140 0.00837 -0.02155 0.03805
76 4ZZ 0.00844 -0.00281 0.00592 -0.02265 0.05591
77 4XY -0.00365 0.00233 0.01639 -0.00009 -0.02427
78 4XZ 0.00029 0.00727 -0.00401 -0.00581 -0.01471
79 4YZ -0.00049 0.00216 0.00560 -0.00410 -0.00500
31 32 33 34 35
V V V V V
Eigenvalues -- 0.29133 0.31371 0.31912 0.57049 0.59276
1 1 S 1S -0.01078 -0.00529 -0.00409 0.00023 0.00002
2 2S 0.02908 -0.00240 0.00367 0.00156 0.00370
3 2PX -0.02983 0.23398 0.04715 0.01759 -0.00645
4 2PY 0.00560 -0.04359 0.25386 -0.03084 -0.00654
5 2PZ 0.24133 0.02432 -0.00400 0.01144 0.01614
6 3S -0.19596 -0.14908 -0.10572 0.01247 0.01421
7 3PX 0.12609 -1.00445 -0.20133 -0.07883 0.05505
8 3PY -0.02523 0.18768 -1.06836 0.12058 0.02976
9 3PZ -1.03570 -0.10546 0.01246 -0.05208 -0.06725
10 4S 0.12226 0.25076 0.16551 -0.00770 -0.08358
11 4PX -0.21142 1.81904 0.35692 0.06888 -0.28381
12 4PY 0.03493 -0.31485 1.63563 -0.01558 -0.09066
13 4PZ 1.38145 0.13749 -0.01640 0.05143 0.08436
14 5XX -0.03990 -0.01226 -0.02282 -0.24547 -0.00093
15 5YY -0.04991 -0.03190 0.04964 0.28633 0.10426
16 5ZZ 0.07702 0.03037 -0.00860 -0.03887 -0.11399
17 5XY 0.00278 -0.03098 -0.00736 0.30074 -0.06305
18 5XZ -0.02780 0.08536 0.01532 -0.27967 0.76417
19 5YZ -0.03367 -0.02304 0.06243 0.67088 0.34152
20 2 F 1S -0.00517 0.02519 0.01530 0.00167 -0.01320
21 2S -0.02257 0.09967 0.07847 -0.01828 0.09865
22 2PX 0.01805 -0.17911 -0.10559 0.02649 -0.05192
23 2PY 0.00553 -0.04672 -0.09623 -0.05576 -0.02007
24 2PZ -0.03984 -0.01894 -0.00458 -0.01120 -0.24285
25 3S 0.13784 -0.69734 -0.46152 0.00575 0.02192
26 3PX -0.01221 -0.02064 0.03472 0.00671 -0.06424
27 3PY -0.01132 0.05512 -0.08816 0.00547 -0.03031
28 3PZ -0.10910 -0.03618 -0.01246 0.00090 0.09257
29 4XX -0.00643 0.03693 0.00996 0.01868 0.01308
30 4YY -0.01216 0.05197 0.05382 -0.02854 0.03355
31 4ZZ -0.01874 0.07904 0.05686 -0.00666 0.04132
32 4XY 0.00519 -0.02252 0.00123 -0.02876 -0.01036
33 4XZ 0.02411 0.00554 0.00299 -0.01664 -0.10048
34 4YZ 0.01041 0.00242 0.00020 0.03561 -0.04227
35 3 F 1S -0.00319 -0.01246 0.02294 0.00736 -0.00304
36 2S -0.00437 -0.02325 0.10252 0.05902 -0.05927
37 2PX 0.00304 -0.07362 0.04135 -0.12741 0.08431
38 2PY -0.00643 0.05831 -0.22582 -0.04932 0.02341
39 2PZ -0.04673 0.00644 0.00587 -0.24202 -0.09596
40 3S 0.05897 0.22626 -0.67961 -0.14823 0.13926
41 3PX 0.01664 -0.13985 -0.02674 0.02563 -0.00200
42 3PY -0.02069 -0.02146 -0.05016 0.04570 -0.00495
43 3PZ -0.10413 -0.00431 -0.01749 0.06741 0.02362
44 4XX -0.00311 -0.03667 0.06233 0.03420 -0.02745
45 4YY 0.00437 -0.00128 0.02086 0.00047 -0.03000
46 4ZZ -0.01258 -0.02937 0.08021 0.07366 -0.02571
47 4XY -0.00608 0.02849 0.02179 -0.05519 0.03527
48 4XZ -0.00732 -0.00182 -0.00319 0.01769 0.04353
49 4YZ 0.02766 0.00305 0.01122 -0.09362 -0.03243
50 4 F 1S -0.00728 0.02662 -0.01474 -0.00714 -0.00529
51 2S -0.01222 0.07856 -0.03924 -0.01908 -0.01627
52 2PX 0.00304 -0.12699 0.02614 0.05907 0.04533
53 2PY -0.01441 0.10437 -0.13358 0.05051 0.03954
54 2PZ -0.06507 -0.01277 -0.00153 0.19580 -0.09987
55 3S 0.14733 -0.66295 0.33787 0.07642 0.10900
56 3PX -0.01733 -0.01793 -0.07795 -0.04619 -0.01880
57 3PY 0.02148 -0.06155 -0.07357 0.01042 0.01563
58 3PZ -0.10139 -0.04189 0.01333 -0.07291 0.03501
59 4XX -0.00927 0.04679 -0.00761 0.03273 0.00782
60 4YY -0.00313 0.02703 -0.03633 -0.04044 -0.03331
61 4ZZ -0.01831 0.07224 -0.03892 -0.05113 -0.00978
62 4XY -0.00822 0.02772 -0.01926 -0.00006 0.01094
63 4XZ 0.00977 0.00668 -0.00512 0.06013 -0.01403
64 4YZ -0.01558 -0.00839 0.00314 -0.06024 0.04914
65 5 F 1S -0.00162 -0.03015 -0.01390 -0.00075 0.00607
66 2S 0.01418 -0.04633 -0.00667 0.05887 -0.20333
67 2PX 0.03379 -0.17563 -0.06144 -0.04756 -0.06690
68 2PY 0.00153 -0.01787 -0.10112 0.16761 -0.03264
69 2PZ -0.08000 0.00872 0.00319 -0.02165 0.21885
70 3S -0.01225 0.62646 0.27937 -0.07163 0.21275
71 3PX 0.02752 -0.00328 0.03499 0.02995 -0.04716
72 3PY 0.00113 0.07952 -0.10817 -0.06611 -0.01086
73 3PZ -0.10278 0.01549 0.01309 0.01027 -0.11402
74 4XX 0.00784 -0.01801 0.01695 0.06683 -0.05744
75 4YY 0.00456 -0.04509 -0.03393 -0.01913 -0.06433
76 4ZZ 0.00104 -0.06454 -0.02262 0.02380 -0.12114
77 4XY 0.00140 0.03309 -0.00780 -0.06138 0.00713
78 4XZ -0.01769 0.00321 0.00518 0.00183 -0.10181
79 4YZ -0.00751 0.00050 0.00062 0.01902 -0.03106
36 37 38 39 40
V V V V V
Eigenvalues -- 0.68372 0.76215 0.85574 1.07136 1.08976
1 1 S 1S 0.00299 -0.00111 -0.00093 0.00551 0.00465
2 2S -0.00152 0.03986 -0.00853 0.01109 0.00698
3 2PX 0.02342 0.00933 0.01534 0.01415 -0.01337
4 2PY -0.03064 0.03209 0.03275 -0.00731 0.02692
5 2PZ -0.00506 -0.03978 0.00699 0.00149 -0.00079
6 3S 0.07563 0.11415 -0.05728 0.15636 0.14256
7 3PX -0.06945 -0.01308 -0.05751 -0.09195 0.07543
8 3PY 0.08357 -0.12235 -0.13531 0.03305 -0.17352
9 3PZ 0.01767 0.14612 -0.02398 -0.01581 0.00062
10 4S -0.06992 -0.39316 0.12536 -0.27587 -0.29646
11 4PX -0.18429 -0.18002 0.02835 0.09121 -0.07748
12 4PY 0.28607 -0.08039 -0.01716 -0.01032 0.30035
13 4PZ -0.01162 -0.00739 -0.01312 0.02563 0.03141
14 5XX -0.38984 -0.29303 0.66892 -0.15151 -0.27148
15 5YY 0.33336 -0.56421 -0.52503 0.14217 0.21304
16 5ZZ 0.07531 0.86302 -0.15177 0.11394 0.09002
17 5XY 0.58871 0.04761 0.51014 -0.31742 0.14835
18 5XZ 0.22142 0.08672 0.04619 -0.00837 -0.00394
19 5YZ -0.40589 0.13662 0.09317 -0.00845 -0.04243
20 2 F 1S 0.00111 -0.01115 0.01625 -0.03535 -0.01584
21 2S -0.03510 0.37426 -0.45459 -0.53508 -0.19689
22 2PX 0.08947 -0.02278 0.07285 -0.22223 -0.25521
23 2PY -0.13539 0.03743 0.06913 -0.22573 0.23405
24 2PZ -0.01107 0.01996 -0.09083 0.04646 0.01374
25 3S 0.07083 -0.40821 0.58159 1.10277 0.43691
26 3PX -0.00002 -0.15298 0.15214 0.14232 0.21660
27 3PY -0.01164 -0.08679 0.06316 0.18879 -0.23264
28 3PZ 0.00404 0.01127 0.03535 -0.02861 -0.00792
29 4XX 0.04909 0.12634 -0.15062 -0.30342 -0.05560
30 4YY -0.06279 0.14539 -0.15223 -0.22267 -0.15356
31 4ZZ -0.01490 0.15511 -0.16244 -0.23652 -0.09444
32 4XY -0.06468 0.01718 0.03533 -0.03222 -0.06696
33 4XZ -0.00549 0.00718 -0.03634 0.02895 -0.00293
34 4YZ -0.00189 0.00525 -0.01864 0.00298 0.03200
35 3 F 1S 0.02104 -0.01330 -0.01142 0.02032 0.02726
36 2S -0.19939 0.52679 0.35003 0.18965 0.49767
37 2PX -0.17093 -0.00042 -0.07192 -0.32920 0.16575
38 2PY 0.04178 -0.03931 -0.09036 0.03822 0.33498
39 2PZ 0.11034 0.05853 0.02283 -0.02200 -0.08025
40 3S 0.06468 -0.63400 -0.44083 -0.41920 -1.00747
41 3PX 0.04062 0.07844 0.06486 0.34109 -0.18047
42 3PY 0.16167 -0.26201 -0.19660 0.05636 -0.34553
43 3PZ -0.08531 0.02162 0.03685 0.00353 0.07751
44 4XX -0.04610 0.17769 0.17452 0.08117 0.23038
45 4YY -0.06058 0.20852 0.09233 0.13970 0.22923
46 4ZZ -0.06501 0.22324 0.12276 0.07731 0.20768
47 4XY -0.10245 -0.01238 -0.02549 0.05586 -0.04292
48 4XZ 0.02454 0.00204 0.01891 -0.02023 0.01751
49 4YZ 0.06309 0.02709 0.01157 -0.01939 0.00862
50 4 F 1S -0.02805 -0.00610 -0.00070 0.02762 -0.04003
51 2S 0.37302 0.37018 0.16212 0.40879 -0.70165
52 2PX -0.07314 -0.04120 -0.17124 0.00743 -0.37697
53 2PY 0.13220 -0.01731 -0.06169 -0.26010 0.09736
54 2PZ -0.05880 0.08528 0.03752 -0.05542 0.06400
55 3S -0.29115 -0.48033 -0.27595 -0.82371 1.46547
56 3PX -0.13282 -0.06402 0.06229 0.03088 0.34150
57 3PY 0.11666 0.13286 0.06294 0.23847 -0.10821
58 3PZ 0.08036 -0.02597 -0.01650 0.04542 -0.05750
59 4XX 0.15034 0.11570 -0.02022 0.23944 -0.25457
60 4YY 0.07030 0.16693 0.13384 0.17348 -0.38051
61 4ZZ 0.12848 0.15289 0.06741 0.17215 -0.32185
62 4XY 0.04054 -0.01069 0.01918 -0.02070 0.01879
63 4XZ -0.03719 0.03658 0.03477 -0.02015 -0.01365
64 4YZ 0.01482 -0.02139 0.01082 0.00234 -0.01654
65 5 F 1S 0.00522 0.00112 0.01375 -0.05627 -0.02794
66 2S -0.00395 0.20608 -0.57041 -0.80705 -0.35648
67 2PX -0.04936 0.01292 -0.06326 0.40377 0.30952
68 2PY 0.11390 0.02724 0.01855 0.31145 -0.29063
69 2PZ 0.02205 0.09649 -0.06063 0.06811 0.02798
70 3S -0.04975 -0.33786 0.76593 1.71832 0.80294
71 3PX 0.00525 0.05828 -0.24244 -0.33905 -0.27238
72 3PY -0.09124 0.00631 -0.10980 -0.31568 0.34454
73 3PZ -0.01663 -0.04968 -0.00699 -0.05221 -0.01852
74 4XX 0.05711 0.09712 -0.15965 -0.41525 -0.15283
75 4YY -0.04598 0.04893 -0.24912 -0.37558 -0.19123
76 4ZZ 0.00676 0.10974 -0.20479 -0.36295 -0.17245
77 4XY -0.05726 0.01259 0.02054 0.00542 -0.05105
78 4XZ 0.00311 -0.05218 0.03259 -0.02383 -0.00406
79 4YZ -0.04143 -0.01358 0.01269 0.00307 -0.02142
41 42 43 44 45
V V V V V
Eigenvalues -- 1.12269 1.16355 1.17566 1.18287 1.20133
1 1 S 1S 0.01129 0.00027 0.00142 -0.00183 0.00342
2 2S 0.04094 0.00567 -0.00061 -0.01149 0.02494
3 2PX 0.00628 -0.02631 -0.01790 0.00944 -0.04098
4 2PY -0.00050 -0.00285 -0.02813 0.01362 0.00448
5 2PZ 0.00054 -0.00399 0.00116 -0.00049 -0.00578
6 3S 0.37473 0.03037 0.02807 -0.07338 0.16612
7 3PX -0.03415 0.16370 0.12409 -0.06945 0.28624
8 3PY 0.04182 0.01668 0.18080 -0.08890 -0.01595
9 3PZ -0.02829 0.01924 -0.01138 0.00198 0.03077
10 4S -0.77298 -0.17295 0.03667 0.19879 -0.59430
11 4PX -0.22309 -0.41549 -0.16368 0.05424 -0.64907
12 4PY -0.13339 -0.14838 -0.05224 0.18111 -0.26645
13 4PZ 0.08077 0.05720 -0.02583 -0.07057 0.00710
14 5XX 0.02133 -0.04079 -0.06202 0.06867 -0.02008
15 5YY -0.12674 -0.01441 0.09355 -0.04461 -0.18127
16 5ZZ 0.33915 0.03440 0.00572 -0.07027 0.22196
17 5XY -0.00435 -0.05136 0.02086 -0.03730 -0.03696
18 5XZ 0.10177 0.32764 0.04988 0.16187 -0.09487
19 5YZ 0.02928 0.13493 -0.14814 -0.31010 -0.03986
20 2 F 1S -0.00859 -0.03322 -0.01805 0.01436 -0.04361
21 2S 0.03351 -0.54513 -0.31419 0.22275 -0.78788
22 2PX 0.01795 -0.12443 -0.39757 0.20202 -0.25905
23 2PY 0.03019 -0.15059 0.27827 -0.08813 -0.37434
24 2PZ 0.07271 0.31800 0.01374 0.05179 -0.09834
25 3S 0.15534 1.21273 0.64515 -0.49987 1.77263
26 3PX -0.09090 0.08994 0.41110 -0.19882 0.26306
27 3PY -0.04074 0.13384 -0.21071 0.07307 0.37576
28 3PZ -0.06851 -0.35039 -0.01106 -0.05316 0.13363
29 4XX -0.02284 -0.24966 -0.14543 0.08454 -0.28609
30 4YY 0.07488 -0.23272 -0.14950 0.10463 -0.26912
31 4ZZ -0.04524 -0.24201 -0.14556 0.11937 -0.45257
32 4XY -0.04162 -0.02837 0.04245 0.00429 -0.02594
33 4XZ -0.01393 -0.05741 -0.03034 -0.04767 -0.00121
34 4YZ -0.00344 -0.02039 0.04193 0.09748 -0.00307
35 3 F 1S -0.05265 0.00078 -0.00521 0.02450 -0.01957
36 2S -0.78302 0.02375 -0.06000 0.27173 -0.17489
37 2PX -0.03127 -0.14227 0.34250 -0.15310 -0.20288
38 2PY -0.55281 0.10677 -0.19216 0.04684 -0.01459
39 2PZ 0.01831 0.23511 -0.21918 -0.60155 -0.24014
40 3S 1.72488 0.00574 0.11563 -0.67425 0.54630
41 3PX 0.06717 0.18669 -0.35042 0.16026 0.27741
42 3PY 0.54982 -0.14607 0.31188 -0.00148 -0.09990
43 3PZ -0.00126 -0.27285 0.25480 0.73843 0.32099
44 4XX -0.36868 0.06220 -0.11797 0.14375 0.03729
45 4YY -0.34804 -0.01511 0.03792 0.15637 -0.13186
46 4ZZ -0.37974 -0.00207 -0.05205 0.10429 -0.14639
47 4XY -0.01561 0.03641 -0.02015 0.02136 0.04321
48 4XZ -0.00602 -0.01946 0.00387 -0.00052 0.00665
49 4YZ 0.01201 -0.02376 0.01694 0.10110 0.03967
50 4 F 1S -0.04757 -0.00755 0.01582 -0.01171 -0.02966
51 2S -0.77424 -0.08629 0.26500 -0.15531 -0.32449
52 2PX -0.30181 0.00002 -0.14706 0.16126 -0.10800
53 2PY 0.24231 -0.03395 -0.37910 0.08990 0.20086
54 2PZ 0.07655 0.26688 0.18889 0.50342 -0.14539
55 3S 1.65706 0.24983 -0.52010 0.32964 0.84634
56 3PX 0.27501 0.00261 0.12976 -0.19287 0.11827
57 3PY -0.21179 0.06388 0.39475 -0.07918 -0.15026
58 3PZ -0.07131 -0.29849 -0.21575 -0.58199 0.18045
59 4XX -0.37554 -0.01494 0.13322 -0.11837 -0.14072
60 4YY -0.31636 -0.05404 0.10826 -0.06968 -0.11984
61 4ZZ -0.36617 -0.05366 0.11851 -0.02895 -0.22211
62 4XY 0.00390 0.02285 0.05551 -0.00535 0.01237
63 4XZ 0.00807 -0.03535 -0.01954 -0.06386 0.00544
64 4YZ -0.00261 0.00247 0.00595 0.02326 0.01257
65 5 F 1S -0.00931 0.02332 0.00864 0.00292 0.01429
66 2S -0.18863 0.36982 0.18304 -0.01644 0.31389
67 2PX 0.20282 -0.12119 -0.29362 0.07921 -0.34324
68 2PY 0.18110 -0.11868 0.27449 0.01285 -0.17986
69 2PZ -0.08909 -0.59573 0.00607 -0.01922 0.26594
70 3S 0.38162 -0.82878 -0.38608 -0.00083 -0.68843
71 3PX -0.23575 0.13045 0.37034 -0.12690 0.47018
72 3PY -0.20685 0.13411 -0.31300 -0.05505 0.23779
73 3PZ 0.10129 0.70814 0.00110 0.02641 -0.32051
74 4XX -0.04208 0.16006 0.03831 0.00769 0.04180
75 4YY -0.11144 0.18786 0.10328 -0.00339 0.15548
76 4ZZ -0.09953 0.14747 0.09574 -0.01412 0.19941
77 4XY 0.03556 -0.00433 -0.02374 0.03612 -0.03247
78 4XZ -0.02753 -0.10365 -0.01540 0.00508 -0.01466
79 4YZ -0.00512 -0.03730 -0.01469 0.00367 0.00471
46 47 48 49 50
V V V V V
Eigenvalues -- 1.24099 1.24744 1.28859 1.30561 1.41133
1 1 S 1S 0.00080 0.00431 -0.00319 -0.00209 0.00026
2 2S 0.00898 0.02007 -0.00067 0.00115 0.03716
3 2PX 0.00492 0.00773 0.01630 0.00687 0.02090
4 2PY -0.01331 -0.02609 -0.00993 -0.01404 0.01693
5 2PZ -0.00129 0.00015 -0.00578 0.00107 -0.01150
6 3S 0.04252 0.15331 -0.07561 -0.04085 0.14144
7 3PX -0.04083 -0.07209 -0.11362 -0.03947 -0.15646
8 3PY 0.10015 0.20160 0.07338 0.12506 -0.11877
9 3PZ 0.02930 -0.03678 0.05221 -0.00419 0.06295
10 4S -0.13263 -0.22309 -0.02906 -0.03002 -0.95646
11 4PX 0.16805 0.19264 0.03250 -0.14455 0.15536
12 4PY -0.12391 -0.35930 -0.27590 -0.37129 -0.49096
13 4PZ -0.36184 0.29061 -0.27084 0.12250 0.18788
14 5XX -0.10427 0.07417 -0.06975 -0.09224 -0.14958
15 5YY -0.04492 -0.00848 -0.07156 0.08128 -0.14595
16 5ZZ 0.17719 0.04922 0.07195 -0.04722 0.20678
17 5XY 0.03439 0.16318 0.08670 -0.04678 -0.02992
18 5XZ -0.08502 0.01437 0.06377 -0.02810 -0.01129
19 5YZ -0.06557 0.03134 0.05211 -0.00751 0.05561
20 2 F 1S -0.01715 -0.02350 0.00856 0.01855 -0.02035
21 2S -0.11583 -0.29614 -0.02589 0.04726 -0.48949
22 2PX -0.16846 -0.22053 0.12296 0.19371 0.30407
23 2PY -0.10336 -0.15145 0.15243 0.16180 -0.19518
24 2PZ -0.64335 0.28198 0.31549 -0.24545 -0.05019
25 3S 0.28606 0.66419 -0.00922 -0.14631 1.04505
26 3PX 0.16294 0.24365 -0.16372 -0.25301 -0.54889
27 3PY 0.11704 0.20609 -0.13060 -0.12709 0.29699
28 3PZ 0.78144 -0.35975 -0.36733 0.31732 0.08341
29 4XX -0.07485 -0.11471 -0.01479 0.01637 -0.22668
30 4YY -0.09768 -0.19805 0.06119 0.17802 -0.05922
31 4ZZ -0.05982 -0.13742 -0.00117 0.00246 -0.21457
32 4XY 0.03739 0.09742 -0.06834 -0.12541 -0.16036
33 4XZ 0.03007 -0.02324 -0.03477 0.01775 0.05016
34 4YZ 0.01710 0.02337 -0.03711 0.04251 0.05492
35 3 F 1S -0.00978 -0.02275 -0.01393 -0.00269 -0.04052
36 2S -0.06688 -0.19042 -0.18489 -0.13018 -0.75131
37 2PX 0.14716 0.24228 -0.05633 -0.34161 0.38893
38 2PY -0.13155 -0.25998 -0.12065 -0.20011 0.24528
39 2PZ -0.10512 0.12282 -0.43563 0.16123 0.00833
40 3S 0.20549 0.58781 0.45415 0.31485 1.74263
41 3PX -0.19054 -0.32422 0.06065 0.43032 -0.60177
42 3PY 0.15785 0.29395 0.10767 0.29246 -0.52454
43 3PZ 0.16972 -0.16924 0.58717 -0.22268 0.01838
44 4XX -0.05618 -0.09648 -0.03881 -0.01259 0.10289
45 4YY -0.00314 -0.05125 -0.08796 0.02757 -0.50820
46 4ZZ -0.07109 -0.17559 -0.10980 -0.14310 -0.41423
47 4XY 0.00358 -0.01741 -0.01913 0.04390 -0.11191
48 4XZ 0.07910 -0.00813 -0.05622 0.06673 0.03393
49 4YZ 0.02296 -0.03898 0.03182 -0.06127 0.00159
50 4 F 1S 0.00015 0.00483 0.00921 0.01277 -0.01096
51 2S 0.10785 0.21027 0.09108 0.01584 -0.19992
52 2PX 0.24315 0.39051 0.04361 -0.15565 -0.00510
53 2PY 0.04611 0.02167 -0.27111 -0.42599 -0.24744
54 2PZ -0.05493 0.19584 -0.52352 0.26773 0.10060
55 3S -0.21387 -0.41250 -0.26724 -0.14256 0.39257
56 3PX -0.29994 -0.48530 -0.07838 0.21022 -0.02074
57 3PY -0.01273 0.03285 0.33507 0.51540 0.37960
58 3PZ 0.08818 -0.24390 0.67393 -0.34861 -0.13843
59 4XX 0.03481 0.05018 0.02709 0.05556 -0.07703
60 4YY 0.00862 0.07357 0.03507 0.00525 -0.11190
61 4ZZ 0.06497 0.11480 0.09193 0.04501 -0.04134
62 4XY 0.03018 0.05478 0.09223 0.05151 0.06201
63 4XZ 0.08375 -0.01023 0.02695 0.00901 0.01242
64 4YZ 0.04637 -0.06275 -0.09342 0.03544 -0.03401
65 5 F 1S -0.01521 -0.00304 0.00695 0.00249 -0.02515
66 2S -0.08803 -0.03710 0.05070 0.00083 -0.18931
67 2PX 0.18348 0.25832 0.08366 -0.06651 0.05020
68 2PY -0.14831 -0.36634 -0.25870 -0.42093 0.09593
69 2PZ -0.45343 0.29792 -0.19763 0.13656 0.05147
70 3S 0.27873 0.13163 -0.15802 -0.07607 0.58733
71 3PX -0.17995 -0.35583 -0.14007 0.09692 0.01147
72 3PY 0.21204 0.47693 0.34318 0.56800 -0.04166
73 3PZ 0.59453 -0.39774 0.27704 -0.18792 -0.06800
74 4XX -0.06620 0.05401 0.07499 -0.02001 -0.12340
75 4YY -0.05859 -0.05756 -0.00474 -0.03651 0.03793
76 4ZZ -0.05065 -0.06254 0.01772 0.08029 -0.21572
77 4XY -0.02184 -0.00528 -0.03643 -0.08955 0.06527
78 4XZ -0.01602 0.03926 -0.05283 0.01720 0.01657
79 4YZ -0.00856 0.00190 -0.00773 -0.00518 -0.02265
51 52 53 54 55
V V V V V
Eigenvalues -- 1.44715 1.55154 1.61902 1.66685 1.68954
1 1 S 1S 0.00082 0.00121 0.00042 0.00033 0.00225
2 2S 0.01730 0.02330 -0.00920 0.01182 0.01524
3 2PX 0.01799 0.01004 0.01060 -0.01819 -0.01890
4 2PY 0.01466 0.00368 -0.02494 0.01860 0.00328
5 2PZ -0.00446 -0.00766 0.00163 -0.00418 -0.00399
6 3S 0.09052 0.12680 -0.00958 0.04260 0.11836
7 3PX -0.13009 -0.03551 -0.05073 0.08542 0.12025
8 3PY -0.12643 -0.00587 0.11077 -0.06454 -0.09363
9 3PZ 0.02882 0.03728 -0.00722 0.02014 0.02571
10 4S -0.52300 -0.60689 0.17898 -0.30211 -0.62961
11 4PX -0.53815 0.33452 -0.31675 0.25834 0.62051
12 4PY 0.27058 0.36583 0.26841 -0.04995 -0.55405
13 4PZ 0.12206 0.11207 -0.04050 0.05442 0.13390
14 5XX -0.03616 -0.30432 -0.07936 0.05502 -0.02029
15 5YY -0.10875 0.13260 0.11295 -0.10236 -0.10068
16 5ZZ 0.08541 0.09406 -0.04732 0.04811 0.09021
17 5XY 0.05755 -0.12268 0.18002 -0.03947 0.00443
18 5XZ 0.04673 -0.01294 0.04476 -0.02292 -0.07410
19 5YZ -0.01302 -0.02255 -0.09784 -0.00571 0.07164
20 2 F 1S -0.00996 -0.04156 0.02049 0.00059 0.00477
21 2S -0.41682 -0.62110 0.16504 0.10466 0.16360
22 2PX -0.13258 0.22536 0.02528 -0.05610 -0.05242
23 2PY 0.43573 0.15007 -0.21707 0.11063 0.04305
24 2PZ -0.06167 0.05354 -0.01525 0.01919 0.02893
25 3S 0.89277 1.25937 -0.39361 -0.19596 -0.31690
26 3PX 0.15332 -0.47103 -0.01542 0.11687 0.10817
27 3PY -0.66582 -0.29883 0.42229 -0.19448 -0.06787
28 3PZ 0.09712 -0.07451 0.02847 -0.03430 -0.05232
29 4XX -0.11296 -0.52122 -0.20492 0.23323 0.05136
30 4YY -0.01130 -0.23401 0.53341 -0.23273 0.03327
31 4ZZ -0.24792 0.01280 -0.06310 0.06655 0.04964
32 4XY -0.14983 0.04360 0.32990 -0.14346 0.11527
33 4XZ 0.04443 0.04930 -0.11872 -0.19593 0.03796
34 4YZ -0.01719 0.06878 0.26194 0.43466 -0.03754
35 3 F 1S -0.02057 0.02451 0.02356 -0.02811 -0.06654
36 2S -0.32366 0.39725 0.30139 -0.27199 -1.03716
37 2PX -0.22202 0.09944 0.02635 -0.07358 -0.00800
38 2PY 0.15555 -0.10321 0.08915 -0.03010 0.16147
39 2PZ 0.06848 0.03424 0.05808 0.04594 -0.05566
40 3S 0.65270 -0.81967 -0.77488 0.70944 2.38027
41 3PX 0.40008 -0.24105 -0.02999 0.11080 0.01481
42 3PY -0.30587 0.22971 0.00353 -0.07650 -0.47822
43 3PZ -0.08770 -0.07884 -0.10294 -0.04587 0.11768
44 4XX -0.14668 0.17303 -0.09579 -0.07808 -0.57023
45 4YY -0.23140 0.31022 0.18821 -0.21522 -0.53125
46 4ZZ -0.00407 -0.03444 0.25571 -0.08905 -0.07251
47 4XY 0.03032 -0.01871 0.14575 0.10212 0.33791
48 4XZ -0.02230 -0.00521 0.24753 0.45372 -0.04798
49 4YZ 0.04473 -0.06112 -0.07005 0.02899 0.13840
50 4 F 1S -0.01553 0.01003 -0.02552 0.00075 0.02063
51 2S -0.51512 0.04966 -0.56785 0.08269 0.46293
52 2PX 0.41925 0.12246 -0.03224 0.06936 -0.06803
53 2PY 0.03919 0.23186 -0.13114 0.03479 0.03386
54 2PZ 0.01255 -0.01570 -0.09307 -0.05348 0.09216
55 3S 1.10303 -0.09347 1.18753 -0.16961 -1.01769
56 3PX -0.69697 -0.26150 -0.02707 -0.09280 0.13205
57 3PY -0.08512 -0.43775 0.30115 -0.07411 -0.09975
58 3PZ 0.00021 0.01633 0.15937 0.06621 -0.16323
59 4XX -0.21140 -0.15099 -0.40537 0.11543 0.02215
60 4YY 0.01692 0.36381 0.02944 -0.10681 0.27002
61 4ZZ -0.29299 -0.10319 -0.17732 0.03992 0.16554
62 4XY 0.31726 0.04460 0.12257 -0.07758 -0.07111
63 4XZ 0.01679 -0.03269 -0.03488 -0.15458 0.00077
64 4YZ 0.05402 -0.05206 -0.21019 -0.41952 0.03927
65 5 F 1S 0.01460 -0.06094 0.01792 -0.02165 -0.03961
66 2S 0.30687 -0.95941 0.32761 -0.37927 -0.55470
67 2PX 0.06393 -0.24669 0.04853 -0.06974 -0.02785
68 2PY 0.15045 -0.03936 0.09041 -0.03097 -0.08702
69 2PZ 0.08678 -0.02839 0.00436 -0.02734 -0.01651
70 3S -0.64162 2.13200 -0.72291 0.85231 1.34944
71 3PX -0.10722 0.56405 -0.12171 0.17211 0.15325
72 3PY -0.26091 0.11130 -0.17289 0.07372 0.26383
73 3PZ -0.14291 0.07882 -0.01779 0.04652 0.04016
74 4XX 0.14329 -0.55828 0.25388 -0.36710 -0.13765
75 4YY 0.12332 -0.30454 0.00541 0.07308 -0.00279
76 4ZZ 0.06733 -0.25125 0.09432 -0.12017 -0.51009
77 4XY 0.08266 -0.19786 -0.06658 0.17424 -0.46221
78 4XZ 0.02858 -0.09924 0.02930 0.02346 0.11777
79 4YZ 0.02032 -0.03257 -0.08542 -0.03888 -0.22784
56 57 58 59 60
V V V V V
Eigenvalues -- 1.71474 1.75100 1.76770 1.78759 1.82128
1 1 S 1S 0.00485 0.00010 0.00055 0.00045 0.00659
2 2S 0.02036 0.01132 -0.00433 0.00911 0.01529
3 2PX -0.00860 -0.00088 -0.00240 0.01751 -0.02192
4 2PY -0.00471 0.00321 -0.00275 -0.00462 -0.01970
5 2PZ 0.01214 -0.01867 0.00032 0.02068 0.00097
6 3S 0.22530 0.04221 0.00197 0.04295 0.25634
7 3PX 0.05356 0.02874 0.00880 -0.05764 0.06698
8 3PY 0.05992 0.00011 0.00751 0.00110 0.07334
9 3PZ -0.03546 0.07153 -0.00166 -0.06838 0.00120
10 4S -0.76489 -0.26268 0.06560 -0.27696 -0.68109
11 4PX 0.25119 0.11257 -0.06272 0.46728 -0.44141
12 4PY 0.60362 0.09560 -0.00703 -0.37421 -0.27770
13 4PZ 0.20019 0.04431 -0.01152 0.05989 0.08561
14 5XX -0.12709 0.01157 0.00460 -0.00346 -0.00764
15 5YY -0.03231 -0.02174 -0.01043 -0.03902 -0.06765
16 5ZZ 0.08828 -0.01028 0.01208 0.03430 0.03327
17 5XY 0.14528 0.01097 -0.00167 -0.11922 0.08069
18 5XZ -0.02563 0.00907 0.01715 -0.09214 0.13738
19 5YZ -0.02787 -0.03756 0.00500 0.02944 0.07693
20 2 F 1S 0.01603 0.01373 -0.00198 0.00289 -0.03734
21 2S 0.38479 0.16909 -0.01565 0.06263 -0.49391
22 2PX -0.04645 -0.05416 0.00577 -0.02471 0.12560
23 2PY -0.07635 -0.00532 -0.00997 -0.02084 -0.03791
24 2PZ 0.09098 -0.06552 -0.00524 0.06615 -0.10281
25 3S -0.78142 -0.37872 0.04603 -0.14941 1.22535
26 3PX 0.12469 0.11338 -0.01189 0.01637 -0.26592
27 3PY 0.16696 0.02527 0.01501 0.03222 0.04891
28 3PZ -0.15081 0.09611 0.00744 -0.09629 0.15127
29 4XX 0.16316 0.28220 -0.03987 -0.00541 -0.48734
30 4YY 0.12789 0.01806 0.00805 0.09607 -0.38004
31 4ZZ 0.06484 -0.08107 0.00600 -0.02041 0.23937
32 4XY 0.05677 0.07852 -0.00666 -0.04574 0.13045
33 4XZ -0.12040 0.38301 -0.06579 -0.16172 0.05876
34 4YZ -0.22294 0.22257 0.03529 -0.07609 0.08160
35 3 F 1S -0.00249 -0.00772 0.00258 -0.01763 -0.02072
36 2S 0.08451 -0.12163 0.03488 -0.52397 -0.28158
37 2PX -0.02618 -0.03772 0.00193 0.08241 0.01021
38 2PY 0.01431 0.00887 0.00313 0.09688 0.02369
39 2PZ 0.05841 0.00021 0.03831 -0.03152 0.02934
40 3S -0.16681 0.26549 -0.08375 1.10463 0.71948
41 3PX 0.00976 0.05899 0.00114 -0.14085 0.00143
42 3PY -0.05161 -0.05842 0.00730 -0.23254 -0.09751
43 3PZ -0.10582 -0.01036 -0.04701 0.06663 -0.03210
44 4XX -0.06773 -0.06325 0.00478 -0.27634 -0.36540
45 4YY 0.03828 -0.18949 0.07280 -0.35485 -0.13985
46 4ZZ 0.06482 0.12134 -0.03593 0.18801 0.16607
47 4XY 0.03258 -0.09913 0.02448 -0.16376 0.11841
48 4XZ 0.02077 -0.35302 0.10142 0.30574 -0.37803
49 4YZ 0.04349 -0.22444 0.15536 0.08084 0.22467
50 4 F 1S -0.06020 -0.01658 -0.00244 0.02491 -0.02072
51 2S -0.91192 -0.21963 0.03473 0.31004 -0.28023
52 2PX 0.18901 0.03628 -0.02937 0.00064 -0.01618
53 2PY -0.11932 -0.04422 0.00511 0.00568 -0.04943
54 2PZ 0.00472 -0.00189 -0.00888 0.03028 0.01005
55 3S 2.02204 0.49274 -0.03461 -0.77791 0.68450
56 3PX -0.42506 -0.09162 0.04493 0.04781 -0.01152
57 3PY 0.31866 0.10313 -0.00624 -0.05941 0.14565
58 3PZ 0.01735 -0.00494 0.01265 -0.07093 -0.00608
59 4XX -0.47222 -0.35997 0.03454 0.05842 0.23254
60 4YY -0.71317 -0.14334 0.00453 0.24687 -0.38301
61 4ZZ 0.11977 0.22663 -0.03877 0.08411 -0.18751
62 4XY 0.09539 -0.01420 0.03329 -0.02824 0.11867
63 4XZ 0.25292 -0.31292 -0.05491 -0.18577 -0.10485
64 4YZ 0.10809 -0.17203 -0.01714 0.25505 -0.27099
65 5 F 1S -0.04587 -0.00561 0.00306 -0.01796 0.00431
66 2S -0.81654 -0.32048 0.09580 -0.31930 0.11607
67 2PX -0.17665 -0.08951 0.01824 0.00085 -0.00325
68 2PY 0.03677 -0.02331 0.01579 -0.06475 -0.02181
69 2PZ -0.01733 0.01437 -0.00577 -0.02312 0.01147
70 3S 1.82282 0.61467 -0.19612 0.74681 -0.26165
71 3PX 0.43606 0.17697 -0.04169 0.05881 -0.00967
72 3PY -0.04618 0.04270 -0.02690 0.16689 0.03844
73 3PZ 0.03619 -0.00559 0.00275 0.04551 -0.03378
74 4XX -0.65995 0.00274 0.14563 -0.14200 -0.07500
75 4YY -0.09422 -0.16807 0.23226 -0.66177 -0.13870
76 4ZZ -0.12181 -0.06888 -0.29695 0.48295 0.30669
77 4XY -0.04483 -0.00004 -0.27476 -0.01557 0.06215
78 4XZ 0.08422 -0.45452 -0.11325 -0.13053 0.24573
79 4YZ 0.09985 0.08065 0.86530 0.18565 0.13143
61 62 63 64 65
V V V V V
Eigenvalues -- 1.84000 1.87314 1.90728 1.91861 1.93135
1 1 S 1S 0.00198 -0.00339 0.00312 0.00304 -0.00203
2 2S -0.00424 0.01592 -0.01354 0.02064 0.00575
3 2PX -0.01892 0.00494 -0.01805 0.00265 0.00496
4 2PY 0.00243 0.00002 -0.00047 0.00361 -0.03149
5 2PZ 0.00534 -0.07161 0.01418 -0.00725 -0.02403
6 3S 0.05516 -0.05850 0.05129 0.16577 -0.05258
7 3PX 0.06346 -0.02543 0.03799 -0.01370 -0.02752
8 3PY -0.05290 -0.01304 -0.00905 -0.01695 0.14270
9 3PZ -0.01918 0.25398 -0.05793 0.02288 0.09258
10 4S -0.06531 -0.14884 0.00648 -0.49164 0.05046
11 4PX -0.21833 0.34920 0.54790 -0.87823 -0.06257
12 4PY 0.12063 -0.02684 0.09011 -0.25062 0.26597
13 4PZ 0.00510 0.16739 0.01252 0.10063 0.00857
14 5XX -0.01770 0.04018 0.00159 -0.04548 0.03426
15 5YY -0.00444 0.10596 -0.01594 -0.01286 0.01837
16 5ZZ -0.00358 -0.14338 0.01906 0.02291 -0.02998
17 5XY 0.01636 0.02007 0.17479 0.02170 0.01992
18 5XZ 0.02671 0.01073 -0.23210 -0.09561 -0.09669
19 5YZ -0.03715 0.01799 -0.13399 -0.08636 0.31632
20 2 F 1S -0.01047 0.01639 0.01659 -0.03937 0.00423
21 2S -0.10505 0.15046 0.28097 -0.74937 0.06957
22 2PX -0.01809 0.00813 0.09460 0.09794 0.00723
23 2PY 0.09576 -0.00167 -0.00843 0.04679 0.00041
24 2PZ -0.01913 0.04190 0.03887 0.03750 0.01611
25 3S 0.28017 -0.40707 -0.70199 1.73268 -0.16099
26 3PX 0.02629 0.01659 -0.04557 -0.27178 0.00972
27 3PY -0.17137 0.02618 0.06562 -0.12432 0.01157
28 3PZ 0.02907 -0.08554 -0.07119 -0.02153 -0.02897
29 4XX 0.01346 0.17870 0.09486 -0.46674 0.06389
30 4YY -0.21665 0.13312 0.11984 -0.55433 0.02705
31 4ZZ 0.05039 -0.08822 0.05857 0.25864 -0.02005
32 4XY -0.06893 0.10038 0.19342 0.08305 0.05533
33 4XZ -0.06958 0.18591 -0.07492 0.20009 0.31379
34 4YZ 0.01775 0.04006 -0.07071 -0.07232 -0.20396
35 3 F 1S 0.01366 -0.00249 -0.01444 -0.00959 0.00767
36 2S -0.10921 -0.22763 -0.02486 -0.10272 0.24283
37 2PX 0.04165 0.01788 0.07361 -0.07370 0.00588
38 2PY 0.07939 0.07464 -0.01669 -0.02129 -0.03197
39 2PZ 0.01333 0.05878 -0.03962 -0.04307 0.06090
40 3S 0.04466 0.42897 0.13578 0.31924 -0.52275
41 3PX -0.01982 -0.05197 -0.16911 0.15855 -0.00607
42 3PY -0.10610 -0.14823 0.00100 0.01820 0.07743
43 3PZ -0.01862 -0.10704 0.06501 0.06400 -0.12665
44 4XX 0.36590 -0.09881 0.09488 -0.22508 0.15523
45 4YY 0.08290 0.08073 -0.14117 -0.10950 0.29130
46 4ZZ -0.39926 -0.13046 -0.10353 0.18911 -0.24769
47 4XY 0.54210 0.03731 0.47222 0.04700 0.05143
48 4XZ -0.03822 0.00169 0.02581 0.40218 0.24681
49 4YZ -0.10180 0.47475 -0.28699 -0.08909 0.56421
50 4 F 1S -0.01318 0.00978 -0.00399 -0.02017 -0.00688
51 2S -0.07941 -0.00300 0.12732 -0.27138 -0.26950
52 2PX 0.01784 0.03047 -0.02792 -0.03227 0.05408
53 2PY 0.02607 -0.03642 0.05299 -0.04054 -0.02788
54 2PZ -0.00682 0.08717 0.00256 -0.01622 -0.04194
55 3S 0.27076 -0.09977 -0.25116 0.72067 0.53432
56 3PX -0.04990 -0.04955 0.03274 0.01425 -0.11491
57 3PY -0.04006 0.04541 -0.08578 0.11357 0.06477
58 3PZ 0.01720 -0.14553 -0.00856 0.03768 0.07439
59 4XX -0.29980 0.21809 0.50469 -0.22887 -0.03319
60 4YY -0.09910 0.10318 -0.17967 -0.28056 -0.21997
61 4ZZ 0.23406 -0.24029 -0.29050 0.18439 0.04191
62 4XY -0.10231 -0.10378 0.38964 -0.09434 0.10550
63 4XZ 0.13686 0.56411 -0.14645 0.16784 -0.53980
64 4YZ -0.11332 -0.23982 0.20612 0.19252 0.04416
65 5 F 1S -0.00671 -0.01490 -0.02554 0.02017 -0.00205
66 2S 0.22959 -0.30230 -0.31102 0.44714 -0.02181
67 2PX 0.03386 -0.03958 0.00472 0.01354 -0.03244
68 2PY 0.14929 -0.02412 0.00159 -0.00686 0.06364
69 2PZ 0.00460 0.04902 0.01061 0.10685 -0.00255
70 3S -0.34514 0.69344 0.81537 -1.02537 0.05330
71 3PX -0.05588 0.11098 0.05519 -0.07675 0.06036
72 3PY -0.22111 0.07160 0.03950 -0.01477 -0.12016
73 3PZ -0.01203 -0.08037 -0.00316 -0.19901 -0.00174
74 4XX 0.23579 -0.06491 -0.22170 0.34047 0.09095
75 4YY -0.46371 -0.22308 -0.04990 0.17419 -0.07871
76 4ZZ 0.30317 -0.00366 -0.11147 -0.10431 -0.04567
77 4XY -0.18310 0.09654 0.09014 0.15219 -0.07844
78 4XZ 0.04608 -0.45889 -0.36938 -0.31394 0.00300
79 4YZ 0.08291 -0.03634 -0.02297 -0.06778 -0.17756
66 67 68 69 70
V V V V V
Eigenvalues -- 2.00442 2.03951 2.09123 2.38167 2.42396
1 1 S 1S -0.00076 -0.00054 -0.00111 0.01980 0.05408
2 2S -0.00562 0.00519 0.00282 -0.08761 -0.22715
3 2PX -0.03228 -0.00497 -0.00868 -0.18273 0.01115
4 2PY 0.00504 -0.03393 0.01331 0.00565 0.09991
5 2PZ 0.00371 -0.00573 -0.00684 0.00304 0.03436
6 3S -0.03858 0.00275 -0.03574 0.50630 1.34131
7 3PX 0.15982 0.03278 0.03647 0.89668 -0.08266
8 3PY -0.01983 0.14804 -0.04068 -0.02287 -0.45761
9 3PZ -0.01728 0.02002 0.02977 -0.01797 -0.19134
10 4S 0.10294 -0.04569 0.01916 0.07425 0.54759
11 4PX 0.20074 -0.09989 0.09129 0.19373 -0.09830
12 4PY -0.11000 0.40164 -0.30190 -0.03605 -0.11061
13 4PZ -0.02816 0.02853 -0.00735 0.01774 -0.05426
14 5XX -0.09522 0.22719 -0.17721 0.11230 0.05377
15 5YY 0.07397 -0.25370 0.20736 -0.25485 -0.19091
16 5ZZ 0.01653 0.01454 -0.00083 -0.29263 -0.75973
17 5XY 0.08636 -0.23926 0.17375 0.12256 -0.35425
18 5XZ 0.34170 0.12832 -0.03256 -0.22741 0.04323
19 5YZ 0.01658 -0.04752 0.29059 0.02582 0.15158
20 2 F 1S 0.00254 -0.00320 0.00067 -0.01203 -0.00031
21 2S 0.15644 0.05396 -0.02515 0.15641 0.06721
22 2PX -0.02921 0.01637 0.00515 -0.04813 0.05522
23 2PY 0.00269 -0.04147 0.01130 -0.15273 -0.10071
24 2PZ 0.12210 0.10626 0.06732 0.04186 -0.00882
25 3S -0.31595 -0.08074 0.04351 -0.27532 -0.12430
26 3PX 0.06468 -0.01084 -0.02158 0.26944 -0.08835
27 3PY 0.00875 0.05798 -0.01006 0.33445 0.17661
28 3PZ -0.19059 -0.16852 -0.10660 -0.11030 0.01078
29 4XX 0.09090 0.11289 -0.00010 -0.39196 0.17072
30 4YY 0.10072 -0.10390 -0.00176 0.31311 -0.16914
31 4ZZ -0.08344 -0.01138 -0.00190 -0.04655 0.04535
32 4XY 0.11934 -0.07831 0.11175 -0.78805 -0.04606
33 4XZ 0.71202 0.18125 -0.00223 0.14021 0.05252
34 4YZ -0.05555 0.49202 0.55729 0.04777 0.01693
35 3 F 1S -0.00445 0.01455 -0.01462 -0.01551 0.00897
36 2S -0.09575 0.29791 -0.18493 0.09601 0.24240
37 2PX 0.01681 0.00492 0.00570 0.17784 0.01461
38 2PY 0.00369 -0.04411 0.01007 0.01323 -0.07167
39 2PZ -0.10928 0.02826 0.04963 -0.00526 0.01432
40 3S 0.20877 -0.68304 0.47975 -0.01462 -0.49756
41 3PX -0.04415 0.01212 -0.02944 -0.35393 -0.00325
42 3PY -0.01629 0.10196 -0.05539 -0.10028 0.20030
43 3PZ 0.17150 -0.05118 -0.08403 0.01888 -0.03718
44 4XX 0.01373 0.09954 -0.05181 -0.42180 0.09410
45 4YY -0.09871 0.09021 0.01364 0.29490 -0.05575
46 4ZZ -0.00681 0.10073 -0.18652 0.06871 0.13782
47 4XY 0.14715 -0.22078 0.19060 0.26050 -0.11751
48 4XZ 0.27182 0.08562 -0.19305 -0.03082 0.05333
49 4YZ -0.23696 -0.07466 0.29857 -0.02201 0.12803
50 4 F 1S 0.00314 -0.01026 0.00821 -0.00793 -0.00392
51 2S 0.21423 -0.34599 0.23823 0.34752 0.58395
52 2PX -0.05817 0.10312 -0.08433 -0.00447 -0.24701
53 2PY 0.02788 0.00785 -0.00212 0.12600 0.11171
54 2PZ 0.02675 -0.08797 -0.09837 0.01683 0.04205
55 3S -0.42912 0.71541 -0.50598 -0.57373 -1.00078
56 3PX 0.10378 -0.20161 0.16675 0.11403 0.65544
57 3PY -0.05406 0.00689 -0.01251 -0.28956 -0.33412
58 3PZ -0.04811 0.13906 0.15035 -0.05387 -0.11547
59 4XX 0.06333 0.27654 -0.17909 -0.00450 -0.27049
60 4YY 0.16435 -0.38370 0.17744 -0.11266 0.12201
61 4ZZ -0.08011 -0.16959 0.19676 0.17598 0.28891
62 4XY -0.00252 0.15046 -0.01522 0.16407 0.71779
63 4XZ 0.12040 0.18649 0.01097 0.02829 0.18075
64 4YZ -0.03245 0.28787 0.57459 -0.04132 -0.14600
65 5 F 1S -0.00138 0.00667 -0.00580 -0.00091 0.00037
66 2S -0.12254 -0.15137 0.04175 -0.29408 0.61938
67 2PX -0.00774 -0.09886 0.04638 -0.10129 0.20161
68 2PY -0.05143 0.09549 -0.07461 -0.03871 0.04968
69 2PZ -0.08380 -0.01774 -0.01344 -0.00826 0.03368
70 3S 0.23966 0.20935 -0.02520 0.55589 -1.13317
71 3PX 0.02258 0.18081 -0.07795 0.27889 -0.57325
72 3PY 0.11046 -0.21039 0.17205 0.12759 -0.15763
73 3PZ 0.15281 0.03018 0.02573 0.02641 -0.09023
74 4XX -0.21354 0.28436 -0.20269 0.15687 -0.29813
75 4YY 0.00396 -0.27195 0.14371 -0.11013 0.20676
76 4ZZ 0.13682 -0.03575 0.03298 -0.15534 0.29596
77 4XY 0.16297 -0.46481 0.34372 0.19010 -0.24591
78 4XZ 0.40105 0.13381 0.05430 -0.03487 -0.10674
79 4YZ 0.23136 -0.10582 0.07216 0.00204 -0.06903
71 72 73 74 75
V V V V V
Eigenvalues -- 2.53574 2.60124 2.90363 2.98142 3.84013
1 1 S 1S 0.05191 -0.00954 -0.00010 -0.01379 -0.03104
2 2S -0.20158 0.03008 -0.02447 0.06419 0.15822
3 2PX -0.01510 -0.18092 -0.02372 -0.01992 -0.00234
4 2PY -0.16485 -0.00588 0.15368 0.01648 -0.01333
5 2PZ 0.02998 -0.00868 -0.00858 -0.00003 -0.00262
6 3S 1.34368 -0.24640 0.01302 -0.42172 -1.20858
7 3PX 0.08766 0.99880 0.14717 0.09006 0.03608
8 3PY 0.89289 0.04519 -0.95531 -0.10153 0.07697
9 3PZ -0.17834 0.05708 0.06324 -0.00143 0.04935
10 4S 0.38829 -0.11112 -0.02017 -0.09672 -1.05087
11 4PX -0.02774 0.17766 0.01682 0.02892 0.29939
12 4PY 0.09496 -0.02487 -0.04510 0.01170 0.06687
13 4PZ -0.01795 0.01708 0.00152 0.00706 0.20167
14 5XX -0.18206 -0.27698 0.50527 -0.31415 0.35924
15 5YY 0.04833 0.24854 -0.72855 0.54849 0.56767
16 5ZZ -0.68808 0.10834 -0.05718 0.22461 0.61966
17 5XY 0.19750 -0.45921 0.24855 -0.64678 -0.08413
18 5XZ 0.00675 -0.24260 -0.03020 -0.03644 -0.02459
19 5YZ -0.19793 -0.00091 0.20636 0.01727 -0.02582
20 2 F 1S -0.01372 -0.02097 -0.00615 0.01679 -0.34663
21 2S 0.45839 0.58635 0.24064 -0.90937 -0.85353
22 2PX -0.25147 -0.17247 -0.19285 0.18744 0.14018
23 2PY 0.11329 -0.05629 0.17433 0.29019 0.07737
24 2PZ 0.01832 -0.01999 0.01442 -0.01268 0.01655
25 3S -0.72254 -0.84407 -0.32439 1.35337 3.86878
26 3PX 0.65021 0.39801 0.51038 -0.59725 -0.37127
27 3PY -0.15648 0.12802 -0.41525 -0.80991 -0.19988
28 3PZ -0.06322 0.03473 -0.04118 0.04397 -0.03835
29 4XX -0.61025 -0.10858 -0.50157 0.06433 -1.30657
30 4YY 0.39744 -0.17072 0.34719 0.43881 -1.31790
31 4ZZ 0.22102 0.31554 0.13727 -0.51243 -1.50250
32 4XY -0.07524 0.18330 0.20186 0.34428 0.03682
33 4XZ 0.09619 -0.09508 0.04211 -0.10316 -0.00146
34 4YZ 0.06309 -0.03822 0.08714 -0.00534 0.00065
35 3 F 1S -0.00199 0.00351 0.03524 -0.01267 -0.04050
36 2S 0.42620 -0.30234 -0.93389 0.22181 -0.04280
37 2PX -0.08878 -0.14696 -0.17627 0.01401 0.01629
38 2PY -0.15837 0.06935 0.26743 -0.07325 -0.00840
39 2PZ 0.03613 -0.00111 -0.04603 0.01191 0.00719
40 3S -0.87105 0.48568 1.36842 -0.25397 0.49362
41 3PX 0.16662 0.26742 0.47491 -0.06071 -0.16413
42 3PY 0.67834 -0.13131 -1.05380 0.30707 0.02944
43 3PZ -0.13780 -0.01093 0.18644 -0.05727 -0.02968
44 4XX 0.63735 0.22641 -0.00068 0.02058 -0.24233
45 4YY -0.76627 -0.15359 0.68339 -0.25860 -0.21277
46 4ZZ 0.15007 -0.17766 -0.42335 0.09236 -0.05548
47 4XY 0.00193 -0.19033 -0.37929 0.00960 0.02140
48 4XZ -0.02546 0.00006 0.05400 0.01295 -0.01309
49 4YZ 0.20416 0.05347 -0.23665 0.09919 0.02441
50 4 F 1S -0.00078 0.00540 -0.01829 -0.01920 -0.05365
51 2S 0.08841 0.12386 0.35558 0.78409 -0.11014
52 2PX 0.06597 -0.10438 0.00966 -0.04109 0.05422
53 2PY 0.05704 -0.01160 0.15553 0.31707 0.01292
54 2PZ -0.00263 0.03090 0.00868 0.03606 0.01119
55 3S -0.13930 -0.29081 -0.48619 -1.11599 0.61876
56 3PX -0.15068 0.32003 0.02418 0.14846 -0.21604
57 3PY -0.09881 -0.05828 -0.41067 -0.90800 -0.14237
58 3PZ 0.01115 -0.09176 -0.03218 -0.10474 -0.03311
59 4XX 0.09538 -0.16858 0.10982 0.11497 -0.16942
60 4YY -0.09811 0.16606 -0.35802 -0.58887 -0.32691
61 4ZZ 0.05156 0.05072 0.15349 0.43009 -0.18333
62 4XY -0.22658 0.48028 -0.01614 0.06734 -0.03979
63 4XZ 0.01466 0.09728 -0.01944 0.08331 0.00874
64 4YZ -0.00224 -0.08707 -0.03382 -0.10987 -0.01582
65 5 F 1S 0.01667 -0.00199 0.00192 -0.01548 -0.49473
66 2S 0.15648 -0.71943 0.22970 -0.29118 -1.25619
67 2PX 0.03430 -0.22985 0.07318 -0.07337 -0.16646
68 2PY 0.00253 -0.09110 0.02180 -0.02933 -0.05427
69 2PZ 0.01624 -0.04382 0.01543 -0.01944 -0.01089
70 3S -0.42166 1.29555 -0.39586 0.61696 5.73725
71 3PX -0.13411 0.79332 -0.31468 0.35511 0.51946
72 3PY -0.06467 0.30394 -0.06878 0.12193 0.17170
73 3PZ -0.04217 0.14812 -0.06766 0.08393 0.04356
74 4XX -0.02859 0.55000 -0.24532 0.22595 -1.82763
75 4YY 0.12724 -0.32187 0.13538 -0.20391 -2.01917
76 4ZZ 0.10425 -0.39355 0.13760 -0.19161 -2.01784
77 4XY -0.10487 0.39459 -0.11059 0.15573 0.07179
78 4XZ -0.08058 0.19580 -0.11465 0.13947 0.02230
79 4YZ -0.03391 0.05992 -0.03129 0.03261 0.00838
76 77 78 79
V V V V
Eigenvalues -- 3.92330 4.15203 4.25240 4.44148
1 1 S 1S -0.02995 0.14438 0.00459 0.00051
2 2S 0.14936 -0.68342 -0.04161 0.01124
3 2PX 0.00713 0.01864 -0.01975 0.04978
4 2PY 0.00077 0.02500 0.05983 0.01733
5 2PZ -0.00262 -0.03273 -0.00123 0.00374
6 3S -1.19368 5.98860 0.14224 0.03249
7 3PX -0.12772 -0.09808 0.19722 -0.53402
8 3PY -0.09868 -0.17526 -0.63330 -0.16240
9 3PZ 0.05200 0.20197 0.02701 -0.02987
10 4S -0.87957 -1.05348 -0.23927 0.02435
11 4PX -0.46508 0.00020 0.55407 -1.42083
12 4PY -0.14837 0.04479 -1.12657 -0.39626
13 4PZ 0.16891 0.08617 0.03057 -0.06783
14 5XX 0.64161 -3.10570 0.02289 -0.09011
15 5YY 0.32407 -2.93990 -0.26854 0.10850
16 5ZZ 0.58856 -2.39814 -0.07195 0.02226
17 5XY 0.19149 -0.03878 -0.07314 -0.13361
18 5XZ 0.03112 -0.00128 -0.05495 0.11543
19 5YZ 0.00978 0.02003 0.14101 0.03402
20 2 F 1S -0.00820 -0.08574 -0.04124 -0.59337
21 2S 0.15321 -0.43474 -0.12047 -2.07871
22 2PX -0.03757 0.08936 -0.02943 0.26840
23 2PY -0.02227 0.04357 0.08483 0.13426
24 2PZ -0.01450 -0.00735 -0.00029 -0.04842
25 3S -0.01489 1.27214 0.52339 7.90916
26 3PX 0.17889 -0.36618 0.13407 -0.90351
27 3PY 0.16052 -0.14076 -0.42882 -0.45548
28 3PZ 0.04789 0.04737 -0.00104 0.15047
29 4XX -0.12877 -0.04888 -0.31279 -2.19634
30 4YY -0.20813 -0.45047 0.00324 -2.31927
31 4ZZ 0.15823 -0.47726 -0.16800 -2.60439
32 4XY 0.04015 0.23793 0.16259 0.09327
33 4XZ 0.00555 -0.08632 -0.01782 -0.04772
34 4YZ -0.00007 -0.03676 0.03022 -0.01719
35 3 F 1S -0.40800 -0.09398 -0.52602 0.11264
36 2S -1.13723 -0.42422 -1.77565 0.46864
37 2PX -0.08500 -0.00903 -0.05310 0.04348
38 2PY 0.18299 0.04945 0.22222 -0.06215
39 2PZ -0.00473 -0.00209 -0.06670 0.00158
40 3S 4.87195 1.35130 6.95471 -1.53701
41 3PX 0.24972 0.01425 0.14422 -0.15543
42 3PY -0.55282 -0.41536 -0.84075 0.28736
43 3PZ 0.03192 0.05577 0.21909 -0.00754
44 4XX -1.65213 -0.53272 -2.15087 0.30432
45 4YY -1.47391 0.00357 -1.86109 0.42578
46 4ZZ -1.74335 -0.45054 -2.26885 0.56372
47 4XY -0.09305 -0.05117 -0.09781 0.09976
48 4XZ 0.01182 0.00539 0.01342 0.02134
49 4YZ -0.03622 -0.10498 -0.09807 0.02778
50 4 F 1S -0.44712 -0.13450 0.47162 0.05222
51 2S -1.20741 -0.55179 1.53669 0.24828
52 2PX 0.07963 0.07990 -0.12415 -0.03205
53 2PY -0.19387 -0.08326 0.16625 0.05196
54 2PZ -0.00900 -0.01235 0.06248 -0.01584
55 3S 5.26262 1.81401 -6.08543 -0.65420
56 3PX -0.24379 -0.30796 0.42012 0.04050
57 3PY 0.56497 0.23585 -0.55080 -0.29705
58 3PZ 0.03714 0.04709 -0.18602 0.04728
59 4XX -1.80820 -0.42239 1.87013 0.20301
60 4YY -1.62115 -0.49349 1.74072 0.02093
61 4ZZ -1.89204 -0.65784 2.03732 0.34825
62 4XY -0.08568 -0.26158 0.06700 -0.07383
63 4XZ -0.01094 -0.06920 0.04950 0.00800
64 4YZ 0.02262 0.05964 -0.04970 0.00010
65 5 F 1S 0.12815 -0.10217 0.00899 0.42252
66 2S 0.37357 -0.52169 0.02975 1.43018
67 2PX 0.05221 -0.09131 0.05525 0.14882
68 2PY 0.05119 -0.01525 -0.04865 0.04651
69 2PZ 0.03020 -0.01218 -0.00414 0.05729
70 3S -1.49547 1.55279 -0.03723 -5.68404
71 3PX -0.15590 0.43533 -0.13420 -0.54363
72 3PY -0.12634 0.11726 0.22718 -0.18618
73 3PZ -0.09479 0.06214 0.01250 -0.17041
74 4XX 0.42304 -0.08650 -0.00803 1.60086
75 4YY 0.49478 -0.50487 0.04286 1.74039
76 4ZZ 0.60022 -0.52134 0.09995 1.73381
77 4XY -0.09410 0.17681 0.03813 -0.05590
78 4XZ -0.05975 0.10138 -0.01487 -0.03286
79 4YZ -0.01605 0.03843 0.03495 -0.01630
Density Matrix:
1 2 3 4 5
1 1 S 1S 2.15600
2 2S -0.60903 2.38848
3 2PX 0.00142 -0.00732 2.03237
4 2PY 0.00288 -0.01344 0.00117 2.03364
5 2PZ -0.01019 0.04687 -0.00520 -0.00636 2.05945
6 3S 0.06630 -0.54503 0.01278 0.03186 -0.12377
7 3PX -0.00466 0.02331 -0.10861 -0.00356 0.01686
8 3PY -0.00840 0.03929 -0.00348 -0.11096 0.01753
9 3PZ 0.02737 -0.12665 0.01506 0.01663 -0.19262
10 4S 0.06694 -0.28007 0.01775 0.04072 -0.11158
11 4PX -0.00032 0.00241 -0.00530 0.00037 0.00257
12 4PY -0.00129 0.00565 0.00125 -0.01656 -0.00270
13 4PZ 0.01103 -0.05007 0.00475 0.00192 -0.09133
14 5XX 0.01751 0.00587 -0.00389 -0.00008 0.02052
15 5YY 0.02030 -0.00755 -0.00078 -0.00827 0.01327
16 5ZZ 0.02749 -0.04061 0.00247 0.00543 -0.00756
17 5XY -0.00004 0.00033 -0.00022 -0.00323 -0.00063
18 5XZ -0.00079 0.00342 0.00747 -0.00088 0.00013
19 5YZ 0.00013 -0.00064 -0.00039 0.00885 -0.00215
20 2 F 1S 0.00252 -0.01009 0.00505 0.00320 -0.00237
21 2S -0.00253 0.01110 -0.00992 -0.00610 0.00765
22 2PX -0.00663 0.02452 0.10853 0.05634 -0.05060
23 2PY -0.00317 0.01080 0.04911 0.01752 -0.02374
24 2PZ -0.00746 0.03662 -0.02708 -0.01745 -0.03377
25 3S -0.02228 0.09478 -0.00156 -0.00768 0.00997
26 3PX -0.00108 -0.00043 0.07750 0.03852 -0.03729
27 3PY -0.00091 0.00108 0.03247 0.01851 -0.01653
28 3PZ -0.00718 0.03481 -0.01949 -0.01279 -0.01792
29 4XX 0.00301 -0.01282 -0.00869 -0.00469 0.00302
30 4YY 0.00141 -0.00505 -0.00034 0.00126 0.00121
31 4ZZ 0.00170 -0.00618 0.00145 0.00086 -0.00030
32 4XY 0.00104 -0.00493 -0.00603 -0.00116 0.00141
33 4XZ -0.00022 0.00108 0.00138 0.00097 0.00509
34 4YZ -0.00007 0.00033 0.00082 -0.00016 0.00215
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77 4XY -0.00043 -0.00007 -0.00006 0.00008 -0.00262
78 4XZ -0.00021 -0.00004 -0.00002 -0.00008 -0.00013
79 4YZ -0.00019 -0.00004 0.00004 -0.00007 -0.00023
66 67 68 69 70
66 2S 0.57307
67 2PX -0.04008 0.70402
68 2PY -0.01337 -0.04477 0.83849
69 2PZ 0.01444 0.04768 0.00598 0.84710
70 3S 0.58168 -0.04859 -0.01935 -0.00284 0.66257
71 3PX -0.01635 0.46922 -0.03773 0.02895 -0.00257
72 3PY -0.00535 -0.03690 0.57764 0.00451 -0.00254
73 3PZ 0.01189 0.02681 0.00220 0.59602 0.00239
74 4XX 0.02119 0.03588 -0.00730 0.00267 0.01300
75 4YY 0.00972 -0.00778 0.01755 0.00606 0.00451
76 4ZZ 0.00793 -0.00816 -0.00217 0.00920 0.00166
77 4XY 0.00532 0.00591 0.03270 -0.00059 0.00470
78 4XZ 0.00061 -0.00204 -0.00155 0.03363 -0.00160
79 4YZ 0.00064 -0.00150 0.00318 0.01177 -0.00011
71 72 73 74 75
71 3PX 0.31874
72 3PY -0.02802 0.39910
73 3PZ 0.01705 0.00214 0.42034
74 4XX 0.02229 -0.00606 0.00143 0.00411
75 4YY -0.00644 0.01187 0.00426 0.00058 0.00130
76 4ZZ -0.00691 -0.00200 0.00648 0.00077 0.00086
77 4XY 0.00354 0.02246 -0.00059 0.00043 0.00074
78 4XZ -0.00203 -0.00128 0.02349 0.00012 0.00028
79 4YZ -0.00121 0.00210 0.00823 0.00000 0.00019
76 77 78 79
76 4ZZ 0.00110
77 4XY -0.00011 0.00151
78 4XZ 0.00055 -0.00011 0.00149
79 4YZ 0.00019 0.00010 0.00051 0.00021
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.15600
2 2S -0.16001 2.38848
3 2PX 0.00000 0.00000 2.03237
4 2PY 0.00000 0.00000 0.00000 2.03364
5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05945
6 3S 0.00068 -0.17595 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 -0.03372 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -0.03445 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05981
10 4S 0.00216 -0.06976 0.00000 0.00000 0.00000
11 4PX 0.00000 0.00000 -0.00037 0.00000 0.00000
12 4PY 0.00000 0.00000 0.00000 -0.00115 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00636
14 5XX 0.00004 0.00092 0.00000 0.00000 0.00000
15 5YY 0.00005 -0.00118 0.00000 0.00000 0.00000
16 5ZZ 0.00007 -0.00635 0.00000 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
21 2S 0.00000 0.00000 0.00000 0.00000 0.00000
22 2PX 0.00000 -0.00002 -0.00013 -0.00003 -0.00001
23 2PY 0.00000 0.00000 -0.00003 0.00000 0.00000
24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 3S -0.00005 0.00228 -0.00003 -0.00006 -0.00003
26 3PX 0.00001 0.00003 -0.00335 -0.00090 -0.00028
27 3PY 0.00000 -0.00003 -0.00076 0.00001 -0.00005
28 3PZ -0.00001 0.00035 -0.00015 -0.00004 -0.00017
29 4XX 0.00000 -0.00023 -0.00018 -0.00005 -0.00001
30 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000
31 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000
32 4XY 0.00000 -0.00006 -0.00010 0.00000 0.00000
33 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00002
34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00001 0.00000 -0.00002 0.00000
37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PY 0.00000 -0.00006 -0.00001 -0.00039 -0.00004
39 2PZ 0.00000 0.00001 0.00000 -0.00002 0.00000
40 3S -0.00008 0.00355 -0.00002 -0.00008 -0.00010
41 3PX 0.00000 -0.00003 -0.00014 -0.00005 0.00000
42 3PY 0.00002 -0.00004 -0.00023 -0.00564 -0.00081
43 3PZ -0.00001 0.00064 0.00000 -0.00037 -0.00015
44 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000
45 4YY 0.00001 -0.00052 -0.00002 -0.00050 -0.00005
46 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000
47 4XY 0.00000 -0.00001 -0.00003 -0.00002 0.00000
48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 4YZ 0.00000 -0.00002 0.00000 -0.00004 -0.00003
50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
51 2S 0.00000 0.00001 0.00000 0.00000 0.00000
52 2PX 0.00000 0.00000 -0.00003 -0.00005 -0.00001
53 2PY 0.00000 0.00000 -0.00003 -0.00003 -0.00001
54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 3S -0.00005 0.00229 0.00009 0.00014 -0.00005
56 3PX -0.00001 0.00060 -0.00074 -0.00165 -0.00046
57 3PY 0.00000 0.00041 -0.00100 -0.00066 -0.00025
58 3PZ -0.00001 0.00048 -0.00011 -0.00007 -0.00010
59 4XX 0.00000 -0.00009 -0.00002 -0.00008 -0.00001
60 4YY 0.00000 -0.00006 -0.00006 -0.00001 -0.00001
61 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000
62 4XY 0.00000 -0.00008 -0.00007 -0.00008 -0.00001
63 4XZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001
64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001
65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
66 2S 0.00000 0.00001 -0.00001 0.00000 0.00000
67 2PX 0.00000 0.00000 -0.00017 -0.00003 -0.00003
68 2PY 0.00000 0.00000 -0.00003 0.00000 0.00000
69 2PZ 0.00000 0.00001 -0.00001 0.00000 0.00000
70 3S -0.00007 0.00308 0.00001 0.00011 -0.00010
71 3PX -0.00003 0.00169 -0.00337 -0.00057 -0.00079
72 3PY 0.00000 0.00013 -0.00067 -0.00008 -0.00007
73 3PZ -0.00001 0.00058 -0.00016 0.00000 -0.00009
74 4XX 0.00000 -0.00028 -0.00022 -0.00008 -0.00003
75 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000
76 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000
77 4XY 0.00000 -0.00004 -0.00010 0.00000 -0.00001
78 4XZ 0.00000 -0.00001 -0.00002 0.00000 -0.00002
79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 3S 1.61637
7 3PX 0.00000 0.43890
8 3PY 0.00000 0.00000 0.44153
9 3PZ 0.00000 0.00000 0.00000 0.66295
10 4S 0.49834 0.00000 0.00000 0.00000 0.46522
11 4PX 0.00000 -0.00670 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 0.00939 0.00000 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.13095 0.00000
14 5XX -0.05562 0.00000 0.00000 0.00000 -0.04412
15 5YY -0.03633 0.00000 0.00000 0.00000 -0.02493
16 5ZZ 0.01332 0.00000 0.00000 0.00000 0.03609
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 F 1S 0.00026 -0.00003 -0.00003 -0.00001 0.00027
21 2S -0.00359 0.00066 0.00042 0.00023 -0.00221
22 2PX 0.00340 0.02671 0.00764 0.00234 -0.00546
23 2PY 0.00086 0.00647 -0.00019 0.00047 -0.00148
24 2PZ -0.00068 0.00120 0.00033 0.00195 -0.00109
25 3S -0.04850 -0.00982 0.00040 0.00129 -0.03550
26 3PX -0.00274 0.05810 0.01938 0.00687 -0.02346
27 3PY 0.00069 0.01549 -0.00347 0.00131 -0.00561
28 3PZ -0.00362 0.00330 0.00094 0.00623 -0.00430
29 4XX 0.00457 0.00499 0.00157 0.00034 0.00166
30 4YY 0.00100 0.00052 -0.00002 0.00003 0.00078
31 4ZZ 0.00099 -0.00012 -0.00007 0.00000 0.00155
32 4XY 0.00080 0.00163 -0.00007 0.00011 0.00001
33 4XZ 0.00005 0.00014 0.00006 0.00095 -0.00002
34 4YZ 0.00001 0.00004 0.00000 0.00017 -0.00001
35 3 F 1S 0.00042 0.00000 -0.00016 -0.00004 0.00065
36 2S -0.00564 0.00000 0.00405 0.00055 -0.00654
37 2PX 0.00029 0.00127 0.00065 -0.00002 -0.00029
38 2PY 0.00603 0.00169 0.04613 0.00648 -0.00966
39 2PZ -0.00110 0.00002 0.00322 0.00179 -0.00199
40 3S -0.06735 -0.00063 -0.01713 0.00344 -0.06012
41 3PX 0.00069 0.00368 0.00065 -0.00007 -0.00088
42 3PY -0.00522 0.00376 0.08064 0.01649 -0.04040
43 3PZ -0.00550 0.00001 0.00688 0.00388 -0.00730
44 4XX 0.00071 0.00000 0.00038 -0.00005 0.00149
45 4YY 0.00759 0.00058 0.00987 0.00115 0.00097
46 4ZZ 0.00156 -0.00001 0.00030 -0.00003 0.00274
47 4XY 0.00010 0.00072 0.00015 0.00002 -0.00002
48 4XZ -0.00001 0.00002 0.00001 0.00002 0.00000
49 4YZ 0.00023 0.00003 0.00047 0.00132 -0.00004
50 4 F 1S 0.00029 -0.00001 0.00003 -0.00002 0.00059
51 2S -0.00452 0.00082 0.00010 0.00034 -0.00672
52 2PX 0.00002 0.00603 0.01373 0.00379 -0.00463
53 2PY 0.00148 0.00908 0.00551 0.00195 -0.00505
54 2PZ -0.00083 0.00099 0.00068 0.00117 -0.00199
55 3S -0.04902 -0.00760 -0.01310 0.00202 -0.05007
56 3PX -0.01009 0.01059 0.03435 0.01148 -0.02139
57 3PY -0.00363 0.02036 0.00910 0.00598 -0.02156
58 3PZ -0.00455 0.00259 0.00149 0.00355 -0.00746
59 4XX 0.00245 0.00073 0.00350 0.00035 0.00146
60 4YY 0.00164 0.00216 0.00073 0.00029 0.00016
61 4ZZ 0.00084 0.00032 0.00022 -0.00002 0.00166
62 4XY 0.00109 0.00093 0.00116 0.00040 -0.00012
63 4XZ 0.00009 0.00003 0.00013 0.00042 -0.00001
64 4YZ 0.00002 0.00009 0.00004 0.00037 -0.00004
65 5 F 1S 0.00039 -0.00001 0.00003 -0.00005 0.00086
66 2S -0.00625 0.00056 -0.00019 0.00079 -0.00992
67 2PX 0.00023 0.02736 0.00490 0.00627 -0.01184
68 2PY 0.00039 0.00536 0.00065 0.00051 -0.00094
69 2PZ -0.00106 0.00134 0.00002 0.00109 -0.00219
70 3S -0.06253 -0.01720 -0.00546 0.00365 -0.06816
71 3PX -0.02127 0.05021 0.00992 0.01772 -0.05001
72 3PY -0.00164 0.01224 0.00440 0.00155 -0.00469
73 3PZ -0.00510 0.00273 -0.00009 0.00231 -0.00778
74 4XX 0.00528 0.00576 0.00194 0.00100 0.00081
75 4YY 0.00077 0.00066 -0.00002 0.00004 0.00112
76 4ZZ 0.00115 0.00009 0.00012 -0.00002 0.00236
77 4XY 0.00031 0.00132 0.00016 0.00018 -0.00010
78 4XZ 0.00021 0.00027 0.00004 0.00098 -0.00001
79 4YZ 0.00002 0.00005 0.00000 0.00011 0.00000
11 12 13 14 15
11 4PX 0.02381
12 4PY 0.00000 0.05013
13 4PZ 0.00000 0.00000 0.07218
14 5XX 0.00000 0.00000 0.00000 0.03830
15 5YY 0.00000 0.00000 0.00000 -0.00530 0.02847
16 5ZZ 0.00000 0.00000 0.00000 -0.00372 -0.00244
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 F 1S 0.00011 0.00006 -0.00002 -0.00007 0.00000
21 2S -0.00215 -0.00090 0.00024 0.00196 -0.00008
22 2PX -0.00152 0.00173 0.00054 0.00690 -0.00102
23 2PY 0.00075 0.00311 0.00010 0.00282 0.00005
24 2PZ 0.00065 0.00008 0.00274 0.00069 0.00003
25 3S -0.00953 -0.00376 0.00077 0.00754 0.00095
26 3PX -0.00329 0.00426 0.00165 0.01767 -0.00535
27 3PY 0.00170 0.01141 0.00028 0.00803 -0.00053
28 3PZ 0.00188 0.00022 0.00787 0.00205 0.00024
29 4XX -0.00049 0.00013 0.00013 0.00075 -0.00040
30 4YY 0.00065 0.00007 0.00002 0.00018 -0.00004
31 4ZZ 0.00034 0.00001 -0.00001 -0.00007 -0.00002
32 4XY -0.00004 0.00007 0.00001 0.00061 0.00001
33 4XZ 0.00001 0.00001 0.00033 0.00007 0.00000
34 4YZ 0.00001 0.00000 0.00007 0.00003 0.00000
35 3 F 1S 0.00002 0.00026 -0.00002 0.00000 -0.00018
36 2S -0.00026 -0.00284 0.00022 -0.00012 0.00389
37 2PX 0.00668 -0.00064 -0.00003 0.00018 0.00091
38 2PY -0.00007 -0.00203 0.00088 -0.00079 0.01314
39 2PZ 0.00006 0.00043 0.00201 0.00003 0.00196
40 3S -0.00094 -0.02250 0.00107 0.00072 0.01237
41 3PX 0.02151 -0.00177 -0.00009 0.00005 0.00207
42 3PY -0.00035 -0.00429 0.00250 -0.00588 0.02395
43 3PZ 0.00016 0.00103 0.00438 0.00035 0.00431
44 4XX 0.00001 0.00171 0.00002 -0.00001 -0.00018
45 4YY -0.00007 -0.00006 0.00022 -0.00046 0.00151
46 4ZZ 0.00000 0.00089 -0.00008 -0.00003 -0.00016
47 4XY 0.00039 -0.00002 0.00000 0.00004 0.00017
48 4XZ 0.00002 0.00000 0.00001 0.00000 0.00001
49 4YZ 0.00000 0.00001 0.00039 -0.00001 0.00028
50 4 F 1S -0.00004 0.00017 -0.00001 -0.00002 -0.00002
51 2S 0.00065 -0.00208 0.00011 0.00026 0.00058
52 2PX -0.00016 0.00459 0.00101 -0.00082 0.00332
53 2PY 0.00130 -0.00017 0.00027 0.00151 -0.00021
54 2PZ 0.00027 0.00059 0.00338 0.00039 0.00037
55 3S -0.00368 -0.01336 0.00068 0.00450 0.00272
56 3PX 0.00102 0.01132 0.00294 -0.00178 0.01189
57 3PY 0.00353 0.00371 0.00085 0.00526 -0.00009
58 3PZ 0.00082 0.00157 0.01038 0.00147 0.00130
59 4XX 0.00012 0.00147 0.00015 -0.00035 0.00058
60 4YY 0.00083 -0.00032 0.00008 0.00007 -0.00007
61 4ZZ 0.00046 0.00029 -0.00008 -0.00011 -0.00002
62 4XY 0.00000 0.00001 0.00003 -0.00001 0.00012
63 4XZ 0.00000 0.00002 0.00020 0.00000 0.00004
64 4YZ 0.00002 0.00000 0.00019 0.00005 0.00001
65 5 F 1S 0.00000 0.00002 -0.00002 -0.00011 0.00000
66 2S -0.00028 -0.00017 0.00038 0.00283 -0.00010
67 2PX -0.00245 0.00082 0.00122 0.00799 -0.00055
68 2PY 0.00084 0.00622 0.00008 0.00345 0.00024
69 2PZ 0.00094 0.00012 0.00303 0.00148 0.00005
70 3S -0.00971 -0.00202 0.00115 0.01084 0.00110
71 3PX -0.00491 0.00196 0.00354 0.01818 -0.00185
72 3PY 0.00222 0.02106 0.00026 0.00887 -0.00029
73 3PZ 0.00257 0.00031 0.00848 0.00373 0.00034
74 4XX -0.00052 0.00051 0.00028 0.00045 -0.00023
75 4YY 0.00130 -0.00016 0.00005 0.00014 -0.00005
76 4ZZ 0.00087 0.00014 -0.00005 -0.00012 -0.00004
77 4XY 0.00001 0.00036 0.00001 0.00058 0.00004
78 4XZ 0.00002 0.00001 0.00039 0.00007 0.00000
79 4YZ 0.00001 0.00001 0.00005 0.00003 0.00000
16 17 18 19 20
16 5ZZ 0.01511
17 5XY 0.00000 0.03213
18 5XZ 0.00000 0.00000 0.01631
19 5YZ 0.00000 0.00000 0.00000 0.01538
20 2 F 1S 0.00000 -0.00003 0.00000 0.00000 2.08726
21 2S -0.00007 0.00093 0.00001 0.00001 -0.05196
22 2PX -0.00021 0.00609 0.00057 0.00011 0.00000
23 2PY -0.00004 0.00012 0.00012 0.00001 0.00000
24 2PZ 0.00012 0.00018 0.00152 0.00027 0.00000
25 3S -0.00155 0.00132 0.00013 0.00004 -0.04154
26 3PX -0.00273 0.01030 0.00091 0.00019 0.00000
27 3PY -0.00047 -0.00046 0.00020 -0.00004 0.00000
28 3PZ 0.00004 0.00033 0.00673 0.00121 0.00000
29 4XX 0.00000 0.00126 0.00005 0.00002 -0.00057
30 4YY 0.00001 0.00000 -0.00003 0.00000 -0.00044
31 4ZZ 0.00002 0.00001 0.00001 0.00000 -0.00042
32 4XY -0.00001 0.00001 0.00005 0.00000 0.00000
33 4XZ 0.00002 0.00004 0.00034 0.00010 0.00000
34 4YZ 0.00000 0.00000 0.00010 0.00000 0.00000
35 3 F 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000
36 2S -0.00016 0.00031 0.00000 0.00025 0.00000
37 2PX 0.00000 0.00207 0.00005 0.00006 0.00000
38 2PY -0.00056 0.00200 0.00011 0.00250 0.00000
39 2PZ 0.00031 0.00010 0.00007 0.00232 0.00000
40 3S -0.00279 0.00017 0.00006 0.00038 0.00000
41 3PX 0.00001 0.00651 0.00019 0.00008 0.00011
42 3PY -0.00508 0.00262 0.00019 0.00305 0.00001
43 3PZ 0.00004 0.00014 0.00025 0.00863 0.00000
44 4XX 0.00002 0.00000 0.00000 -0.00003 0.00000
45 4YY -0.00006 0.00041 0.00001 0.00042 0.00000
46 4ZZ 0.00006 0.00001 0.00000 0.00003 0.00000
47 4XY 0.00000 0.00065 0.00004 0.00002 0.00000
48 4XZ 0.00000 0.00002 0.00002 0.00002 0.00000
49 4YZ 0.00006 0.00002 0.00002 0.00060 0.00000
50 4 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000
51 2S -0.00008 0.00130 0.00003 0.00005 0.00000
52 2PX -0.00022 0.00327 0.00021 0.00060 0.00000
53 2PY -0.00013 0.00433 0.00040 0.00030 0.00000
54 2PZ 0.00016 0.00054 0.00054 0.00070 0.00000
55 3S -0.00188 0.00372 0.00005 0.00018 0.00002
56 3PX -0.00276 0.00483 0.00026 0.00125 0.00001
57 3PY -0.00165 0.00658 0.00074 0.00042 0.00021
58 3PZ 0.00003 0.00113 0.00276 0.00347 0.00000
59 4XX 0.00001 0.00025 0.00000 0.00007 0.00000
60 4YY 0.00001 0.00016 0.00004 -0.00001 0.00000
61 4ZZ 0.00003 -0.00007 0.00000 0.00001 0.00000
62 4XY -0.00005 0.00052 0.00007 0.00008 0.00000
63 4XZ 0.00001 0.00005 0.00006 0.00012 0.00000
64 4YZ 0.00002 0.00004 0.00014 0.00005 0.00000
65 5 F 1S 0.00000 -0.00003 -0.00001 0.00000 0.00000
66 2S -0.00013 0.00090 0.00012 0.00002 0.00000
67 2PX -0.00052 0.00514 0.00174 0.00032 0.00000
68 2PY -0.00004 0.00017 0.00027 0.00000 0.00000
69 2PZ 0.00022 0.00022 0.00154 0.00020 0.00000
70 3S -0.00250 0.00108 0.00071 0.00001 0.00000
71 3PX -0.00566 0.00742 0.00261 0.00057 0.00000
72 3PY -0.00047 0.00228 0.00050 0.00006 0.00000
73 3PZ 0.00003 0.00038 0.00651 0.00085 0.00000
74 4XX -0.00006 0.00092 0.00011 0.00008 0.00000
75 4YY 0.00001 0.00000 -0.00005 0.00000 0.00000
76 4ZZ 0.00004 0.00007 0.00003 0.00000 0.00000
77 4XY -0.00003 0.00005 0.00009 0.00000 0.00000
78 4XZ 0.00002 0.00002 0.00036 0.00005 0.00000
79 4YZ 0.00000 0.00000 0.00006 0.00000 0.00000
21 22 23 24 25
21 2S 0.54822
22 2PX 0.00000 0.71123
23 2PY 0.00000 0.00000 0.88851
24 2PZ 0.00000 0.00000 0.00000 0.80882
25 3S 0.45237 0.00000 0.00000 0.00000 0.68810
26 3PX 0.00000 0.24682 0.00000 0.00000 0.00000
27 3PY 0.00000 0.00000 0.31284 0.00000 0.00000
28 3PZ 0.00000 0.00000 0.00000 0.29798 0.00000
29 4XX 0.00794 0.00000 0.00000 0.00000 0.00865
30 4YY 0.00232 0.00000 0.00000 0.00000 0.00121
31 4ZZ 0.00174 0.00000 0.00000 0.00000 0.00069
32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00001
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1
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2 2S 1.99061
3 2PX 1.98636
4 2PY 1.98667
5 2PZ 1.98944
6 3S 1.59333
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20 2 F 1S 1.99322
21 2S 0.94824
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23 2PY 1.19901
24 2PZ 1.11323
25 3S 0.98324
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27 3PY 0.71006
28 3PZ 0.75250
29 4XX 0.03010
30 4YY 0.00923
31 4ZZ 0.00517
32 4XY 0.00538
33 4XZ 0.00366
34 4YZ 0.00136
35 3 F 1S 1.99323
36 2S 0.96744
37 2PX 1.21531
38 2PY 0.94830
39 2PZ 1.13615
40 3S 0.92980
41 3PX 0.72184
42 3PY 0.54166
43 3PZ 0.72714
44 4XX 0.00985
45 4YY 0.04445
46 4ZZ 0.01127
47 4XY 0.00396
48 4XZ 0.00068
49 4YZ 0.00539
50 4 F 1S 1.99329
51 2S 0.96206
52 2PX 0.98849
53 2PY 1.14655
54 2PZ 1.13843
55 3S 0.96852
56 3PX 0.63468
57 3PY 0.66852
58 3PZ 0.74542
59 4XX 0.02274
60 4YY 0.01796
61 4ZZ 0.00703
62 4XY 0.00637
63 4XZ 0.00205
64 4YZ 0.00215
65 5 F 1S 1.99322
66 2S 0.97001
67 2PX 0.97871
68 2PY 1.14301
69 2PZ 1.15179
70 3S 0.93783
71 3PX 0.58031
72 3PY 0.72283
73 3PZ 0.73290
74 4XX 0.03822
75 4YY 0.01272
76 4ZZ 0.01048
77 4XY 0.00428
78 4XZ 0.00385
79 4YZ 0.00054
Condensed to atoms (all electrons):
1 2 3 4 5
1 S 14.514242 0.124137 0.081322 0.051745 0.024536
2 F 0.124137 9.448272 -0.088679 -0.122186 0.001054
3 F 0.081322 -0.088679 9.269451 0.002125 -0.007736
4 F 0.051745 -0.122186 0.002125 9.373453 -0.000893
5 F 0.024536 0.001054 -0.007736 -0.000893 9.263732
Mulliken charges:
1
1 S 1.204018
2 F -0.362598
3 F -0.256483
4 F -0.304243
5 F -0.280694
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 S 1.204018
2 F -0.362598
3 F -0.256483
4 F -0.304243
5 F -0.280694
Electronic spatial extent (au): <R**2>= 398.7721
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.5632 Y= -0.1844 Z= -0.2576 Tot= 1.5950
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -34.2319 YY= -33.0066 ZZ= -29.6731
XY= -0.0186 XZ= 0.1897 YZ= 0.1183
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.9280 YY= -0.7028 ZZ= 2.6307
XY= -0.0186 XZ= 0.1897 YZ= 0.1183
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.7417 YYY= 1.7870 ZZZ= -2.9694 XYY= -0.6936
XXY= 0.6764 XXZ= 0.3231 XZZ= 0.3647 YZZ= 0.5128
YYZ= 0.1536 XYZ= -0.1832
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -189.7673 YYYY= -145.1707 ZZZZ= -25.7095 XXXY= -2.2058
XXXZ= -0.1798 YYYX= 1.7518 YYYZ= 0.0564 ZZZX= 0.6531
ZZZY= 0.3425 XXYY= -56.5134 XXZZ= -35.0742 YYZZ= -27.8674
XXYZ= -0.3321 YYXZ= 0.2462 ZZXY= -0.0427
N-N= 2.943006302076D+02 E-N=-2.486107379958D+03 KE= 7.940275042556D+02
Orbital energies and kinetic energies (alpha):
1 2
1 O -89.172206 120.983074
2 O -24.771674 37.081178
3 O -24.755689 37.080047
4 O -24.707139 37.081127
5 O -24.663910 37.079255
6 O -8.196007 18.534004
7 O -6.160562 17.509272
8 O -6.160310 17.513368
9 O -6.152641 17.543178
10 O -1.320169 3.330550
11 O -1.258074 3.771733
12 O -1.229942 3.637453
13 O -1.132022 4.101966
14 O -0.786529 3.552962
15 O -0.611971 3.124984
16 O -0.602573 3.065916
17 O -0.559364 2.440093
18 O -0.527981 2.832445
19 O -0.484671 3.150509
20 O -0.474063 3.251016
21 O -0.466816 3.157767
22 O -0.454308 3.040326
23 O -0.403788 3.452874
24 O -0.379676 3.418846
25 O -0.312436 3.760642
26 O -0.309455 3.519167
27 V -0.176806 3.591048
28 V 0.025198 3.406983
29 V 0.084104 3.651807
30 V 0.209842 1.867502
31 V 0.291327 1.827351
32 V 0.313706 2.360820
33 V 0.319116 2.530292
34 V 0.570491 2.745998
35 V 0.592762 2.739452
36 V 0.683716 2.973872
37 V 0.762154 2.809908
38 V 0.855735 3.274149
39 V 1.071364 3.834446
40 V 1.089758 3.946244
41 V 1.122689 3.806233
42 V 1.163548 4.122923
43 V 1.175660 4.496028
44 V 1.182873 4.241566
45 V 1.201326 3.962161
46 V 1.240993 4.525584
47 V 1.247442 4.343614
48 V 1.288594 4.458235
49 V 1.305606 4.422516
50 V 1.411330 3.612824
51 V 1.447148 3.820240
52 V 1.551542 3.186234
53 V 1.619019 2.931859
54 V 1.666855 2.800211
55 V 1.689540 3.009880
56 V 1.714735 3.115622
57 V 1.751000 2.878836
58 V 1.767704 2.822063
59 V 1.787586 2.981683
60 V 1.821276 2.983415
61 V 1.840001 3.096291
62 V 1.873139 3.181361
63 V 1.907284 3.138685
64 V 1.918610 3.144878
65 V 1.931346 3.163284
66 V 2.004421 3.324279
67 V 2.039507 3.425178
68 V 2.091234 3.349132
69 V 2.381674 4.601310
70 V 2.423960 5.451451
71 V 2.535742 5.514106
72 V 2.601237 5.237298
73 V 2.903632 5.814742
74 V 2.981420 5.724585
75 V 3.840125 11.361859
76 V 3.923304 11.316917
77 V 4.152031 11.752299
78 V 4.252403 12.125969
79 V 4.441483 12.562304
Total kinetic energy from orbitals= 7.940275042556D+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: sf4 optimisation
Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 S 1 S Cor( 1S) 2.00000 -87.02094
2 S 1 S Cor( 2S) 1.99995 -10.27445
3 S 1 S Val( 3S) 1.76403 -0.72486
4 S 1 S Ryd( 4S) 0.03134 0.29747
5 S 1 S Ryd( 5S) 0.00002 3.89752
6 S 1 px Cor( 2p) 1.99997 -6.15494
7 S 1 px Val( 3p) 0.55185 -0.17248
8 S 1 px Ryd( 4p) 0.00899 0.39543
9 S 1 py Cor( 2p) 1.99997 -6.15479
10 S 1 py Val( 3p) 0.57385 -0.19963
11 S 1 py Ryd( 4p) 0.01175 0.36090
12 S 1 pz Cor( 2p) 1.99993 -6.15187
13 S 1 pz Val( 3p) 1.07144 -0.33410
14 S 1 pz Ryd( 4p) 0.00388 0.29892
15 S 1 dxy Ryd( 3d) 0.02538 0.79473
16 S 1 dxz Ryd( 3d) 0.01577 0.66745
17 S 1 dyz Ryd( 3d) 0.01442 0.66472
18 S 1 dx2y2 Ryd( 3d) 0.02465 0.82843
19 S 1 dz2 Ryd( 3d) 0.02305 0.75412
20 F 2 S Cor( 1S) 1.99998 -24.47240 21 F 2 S Val( 2S) 1.94432 -1.26970 22 F 2 S Ryd( 3S) 0.00105 1.76184 23 F 2 S Ryd( 4S) 0.00003 3.90144 24 F 2 px Val( 2p) 1.72455 -0.40991 25 F 2 px Ryd( 3p) 0.00044 1.71460 26 F 2 py Val( 2p) 1.94266 -0.38894 27 F 2 py Ryd( 3p) 0.00037 1.58669 28 F 2 pz Val( 2p) 1.89263 -0.39122 29 F 2 pz Ryd( 3p) 0.00023 1.27689 30 F 2 dxy Ryd( 3d) 0.00170 2.12562 31 F 2 dxz Ryd( 3d) 0.00156 1.91077 32 F 2 dyz Ryd( 3d) 0.00033 1.87987 33 F 2 dx2y2 Ryd( 3d) 0.00161 2.15435 34 F 2 dz2 Ryd( 3d) 0.00054 2.07724
35 F 3 S Cor( 1S) 1.99997 -24.55317 36 F 3 S Val( 2S) 1.92473 -1.34679 37 F 3 S Ryd( 3S) 0.00128 1.73084 38 F 3 S Ryd( 4S) 0.00007 3.80596 39 F 3 px Val( 2p) 1.96577 -0.46409 40 F 3 px Ryd( 3p) 0.00021 1.38784 41 F 3 py Val( 2p) 1.65643 -0.50138 42 F 3 py Ryd( 3p) 0.00035 1.64152 43 F 3 pz Val( 2p) 1.89778 -0.46818 44 F 3 pz Ryd( 3p) 0.00027 1.23897 45 F 3 dxy Ryd( 3d) 0.00210 1.94321 46 F 3 dxz Ryd( 3d) 0.00013 1.79333 47 F 3 dyz Ryd( 3d) 0.00229 1.92048 48 F 3 dx2y2 Ryd( 3d) 0.00224 2.19848 49 F 3 dz2 Ryd( 3d) 0.00075 1.96489
50 F 4 S Cor( 1S) 1.99998 -24.52078 51 F 4 S Val( 2S) 1.94988 -1.29577 52 F 4 S Ryd( 3S) 0.00134 1.70159 53 F 4 S Ryd( 4S) 0.00003 3.76434 54 F 4 px Val( 2p) 1.70233 -0.42253 55 F 4 px Ryd( 3p) 0.00014 1.46894 56 F 4 py Val( 2p) 1.88120 -0.42691 57 F 4 py Ryd( 3p) 0.00041 1.63291 58 F 4 pz Val( 2p) 1.91244 -0.41843 59 F 4 pz Ryd( 3p) 0.00017 1.26016 60 F 4 dxy Ryd( 3d) 0.00164 2.15166 61 F 4 dxz Ryd( 3d) 0.00091 1.86728 62 F 4 dyz Ryd( 3d) 0.00073 1.88029 63 F 4 dx2y2 Ryd( 3d) 0.00135 1.97703 64 F 4 dz2 Ryd( 3d) 0.00055 1.98988
65 F 5 S Cor( 1S) 1.99998 -24.58434 66 F 5 S Val( 2S) 1.93625 -1.34434 67 F 5 S Ryd( 3S) 0.00138 1.66770 68 F 5 S Ryd( 4S) 0.00007 3.79229 69 F 5 px Val( 2p) 1.68589 -0.49582 70 F 5 px Ryd( 3p) 0.00029 1.56097 71 F 5 py Val( 2p) 1.91315 -0.47511 72 F 5 py Ryd( 3p) 0.00014 1.29280 73 F 5 pz Val( 2p) 1.91689 -0.47254 74 F 5 pz Ryd( 3p) 0.00013 1.22350 75 F 5 dxy Ryd( 3d) 0.00182 1.96028 76 F 5 dxz Ryd( 3d) 0.00163 1.87792 77 F 5 dyz Ryd( 3d) 0.00023 1.78585 78 F 5 dx2y2 Ryd( 3d) 0.00178 2.03250 79 F 5 dz2 Ryd( 3d) 0.00062 1.88553
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
S 1 1.87975 9.99982 3.96117 0.15926 14.12025
F 2 -0.51200 1.99998 7.50417 0.00786 9.51200
F 3 -0.45439 1.99997 7.44471 0.00971 9.45439
F 4 -0.45311 1.99998 7.44585 0.00728 9.45311
F 5 -0.46024 1.99998 7.45217 0.00809 9.46024
=======================================================================
* Total * 0.00000 17.99974 33.80808 0.19219 52.00000
Natural Population -------------------------------------------------------- Core 17.99974 ( 99.9985% of 18) Valence 33.80808 ( 99.4355% of 34) Natural Minimal Basis 51.80781 ( 99.6304% of 52) Natural Rydberg Basis 0.19219 ( 0.3696% of 52) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
S 1 [core]3S( 1.76)3p( 2.20)4S( 0.03)3d( 0.10)4p( 0.02)
F 2 [core]2S( 1.94)2p( 5.56)3d( 0.01)
F 3 [core]2S( 1.92)2p( 5.52)3d( 0.01)
F 4 [core]2S( 1.95)2p( 5.50)3d( 0.01)
F 5 [core]2S( 1.94)2p( 5.52)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 51.00358 0.99642 9 6 0 11 3 6 0.07
2(2) 1.90 51.03437 0.96563 9 5 0 12 4 5 0.07
3(3) 1.90 51.00358 0.99642 9 6 0 11 3 6 0.07
4(4) 1.90 51.03437 0.96563 9 5 0 12 4 5 0.07
5(1) 1.80 51.16452 0.83548 9 4 0 13 0 4 0.07
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 17.99974 ( 99.999% of 18) Valence Lewis 33.16478 ( 97.543% of 34) ================== ============================ Total Lewis 51.16452 ( 98.393% of 52) ----------------------------------------------------- Valence non-Lewis 0.71267 ( 1.371% of 52) Rydberg non-Lewis 0.12281 ( 0.236% of 52) ================== ============================ Total non-Lewis 0.83548 ( 1.607% of 52) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.92543) BD ( 1) S 1 - F 2
( 16.49%) 0.4060* S 1 s( 6.29%)p10.00( 62.88%)d 4.90( 30.83%)
0.0000 0.0000 -0.2265 0.1076 -0.0028
0.0000 -0.6660 0.0509 0.0000 -0.3181
-0.0097 0.0000 0.2850 0.0136 -0.3991
0.0148 0.0052 -0.3831 0.0452
( 83.51%) 0.9139* F 2 s( 13.24%)p 6.54( 86.62%)d 0.01( 0.14%)
0.0000 -0.3638 -0.0066 0.0027 0.8591
-0.0025 0.3545 0.0001 0.0498 0.0005
-0.0235 -0.0006 -0.0003 -0.0231 0.0172
2. (1.92813) BD ( 1) S 1 - F 3
( 18.87%) 0.4344* S 1 s( 6.74%)p10.26( 69.21%)d 3.57( 24.05%)
0.0000 0.0000 -0.2535 0.0564 0.0011
0.0000 0.2003 -0.0100 0.0000 -0.7005
0.0910 0.0000 0.3911 -0.0045 0.3250
0.0147 0.0997 0.3523 0.0238
( 81.13%) 0.9007* F 3 s( 16.00%)p 5.24( 83.83%)d 0.01( 0.17%)
0.0000 -0.3999 -0.0046 0.0050 0.0074
0.0020 0.9138 -0.0063 0.0562 0.0021
0.0026 0.0001 0.0002 0.0360 0.0209
3. (1.91838) BD ( 1) S 1 - F 4
( 20.47%) 0.4525* S 1 s( 4.23%)p17.33( 73.35%)d 5.30( 22.42%)
0.0000 0.0000 -0.2042 0.0248 0.0001
0.0000 -0.3560 0.0436 0.0000 0.5749
-0.0101 0.0000 0.5235 0.0140 0.3543
0.0826 -0.0455 0.2994 0.0075
( 79.53%) 0.8918* F 4 s( 8.41%)p10.88( 91.46%)d 0.02( 0.13%)
0.0000 -0.2899 -0.0057 0.0033 0.8167
-0.0002 -0.4718 0.0010 0.1580 0.0013
0.0294 -0.0034 0.0029 -0.0098 0.0185
4. (1.92638) BD ( 1) S 1 - F 5
( 18.50%) 0.4301* S 1 s( 5.42%)p12.91( 70.00%)d 4.54( 24.58%)
0.0000 0.0000 0.2027 -0.1145 0.0015
0.0000 -0.6037 0.0713 0.0000 -0.2130
0.0493 0.0000 -0.5312 -0.0206 0.3321
0.1235 0.0465 0.3409 -0.0435
( 81.50%) 0.9028* F 5 s( 12.51%)p 6.98( 87.34%)d 0.01( 0.14%)
0.0000 0.3536 0.0095 -0.0042 0.8822
-0.0029 0.2548 -0.0008 -0.1739 -0.0022
0.0187 -0.0062 -0.0019 0.0257 -0.0197
5. (2.00000) CR ( 1) S 1 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
6. (1.99995) CR ( 2) S 1 s(100.00%)
0.0000 1.0000 -0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
7. (1.99997) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
8. (1.99997) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
9. (1.99993) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
10. (1.99998) CR ( 1) F 2 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
11. (1.99997) CR ( 1) F 3 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
12. (1.99998) CR ( 1) F 4 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
13. (1.99998) CR ( 1) F 5 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
14. (1.99697) LP ( 1) S 1 s( 79.89%)p 0.25( 19.87%)d 0.00( 0.24%)
0.0000 0.0001 0.8936 0.0209 -0.0002
0.0000 -0.0570 -0.0016 0.0000 -0.1028
-0.0007 0.0000 0.4287 0.0331 0.0000
-0.0035 0.0065 -0.0126 0.0467
15. (1.99730) LP ( 1) F 2 s( 82.52%)p 0.21( 17.48%)d 0.00( 0.00%)
0.0000 0.9084 -0.0031 0.0009 0.3313
-0.0050 0.1571 -0.0018 -0.2007 -0.0008
-0.0018 0.0053 0.0022 -0.0011 0.0011
16. (1.98908) LP ( 2) F 2 s( 0.07%)p99.99( 99.86%)d 1.00( 0.07%)
0.0000 0.0261 0.0006 0.0003 0.3884
-0.0017 -0.9199 0.0029 0.0388 0.0004
0.0188 0.0000 -0.0030 -0.0178 0.0005
17. (1.89062) LP ( 3) F 2 s( 4.17%)p22.98( 95.75%)d 0.02( 0.09%)
0.0000 0.2041 0.0008 -0.0005 0.0088
0.0004 0.0508 0.0001 0.9771 0.0055
-0.0011 -0.0274 -0.0111 0.0004 0.0021
18. (1.99675) LP ( 1) F 3 s( 76.91%)p 0.30( 23.08%)d 0.00( 0.01%)
-0.0001 0.8770 -0.0034 0.0019 -0.0155
0.0008 0.4000 -0.0050 -0.2655 -0.0004
-0.0005 -0.0003 0.0086 0.0040 0.0024
19. (1.96788) LP ( 2) F 3 s( 0.03%)p99.99( 99.87%)d 3.96( 0.10%)
0.0000 0.0158 0.0039 -0.0001 0.9993
0.0003 -0.0006 0.0004 -0.0071 -0.0001
-0.0321 0.0045 0.0003 0.0012 -0.0003
20. (1.89377) LP ( 3) F 3 s( 7.06%)p13.16( 92.83%)d 0.02( 0.11%)
0.0000 0.2656 0.0028 -0.0004 0.0026
0.0005 0.0569 0.0014 0.9618 0.0056
-0.0006 0.0024 -0.0327 0.0011 0.0043
21. (1.99723) LP ( 1) F 4 s( 78.41%)p 0.28( 21.58%)d 0.00( 0.01%)
0.0000 0.8855 -0.0043 0.0010 0.2407
-0.0030 -0.2347 0.0033 -0.3206 -0.0004
0.0010 0.0067 -0.0053 0.0001 0.0004
22. (1.97267) LP ( 2) F 4 s( 0.12%)p99.99( 99.82%)d 0.57( 0.07%)
0.0000 0.0337 0.0060 0.0001 0.5232
-0.0029 0.8412 -0.0010 -0.1299 -0.0001
-0.0100 0.0040 0.0003 -0.0235 -0.0017
23. (1.91294) LP ( 3) F 4 s( 13.06%)p 6.65( 86.87%)d 0.01( 0.07%)
0.0000 0.3614 0.0048 -0.0005 0.0172
-0.0001 0.1175 0.0012 0.9244 0.0033
-0.0043 -0.0194 0.0173 -0.0027 0.0004
24. (1.99642) LP ( 1) F 5 s( 73.03%)p 0.37( 26.96%)d 0.00( 0.01%)
0.0000 0.8545 -0.0053 0.0016 -0.3744
0.0047 -0.1204 0.0014 -0.3390 0.0003
-0.0024 -0.0093 -0.0030 -0.0030 0.0016
25. (1.94073) LP ( 2) F 5 s( 2.44%)p40.03( 97.48%)d 0.04( 0.09%)
0.0000 0.1561 0.0008 0.0000 0.2659
0.0003 -0.8603 -0.0006 0.4050 0.0010
-0.0216 0.0119 0.0012 0.0164 0.0006
26. (1.91411) LP ( 3) F 5 s( 12.03%)p 7.31( 87.89%)d 0.01( 0.08%)
0.0000 0.3468 0.0034 -0.0007 -0.0976
-0.0007 0.4237 0.0010 0.8306 0.0023
0.0127 0.0230 0.0096 -0.0062 0.0001
27. (0.04664) RY*( 1) S 1 s( 47.82%)p 0.08( 3.78%)d 1.01( 48.39%)
0.0000 0.0000 0.0249 0.6911 -0.0010
0.0000 -0.0194 -0.0507 0.0000 0.0230
-0.0290 0.0000 -0.1454 -0.1111 0.1785
-0.1573 -0.1054 -0.0416 0.6438
28. (0.02561) RY*( 2) S 1 s( 0.67%)p54.98( 36.88%)d93.08( 62.45%)
0.0000 0.0000 0.0126 0.0809 0.0029
0.0000 -0.0486 -0.2186 0.0000 0.1084
0.5528 0.0000 -0.0068 -0.0368 -0.5119
-0.1976 0.2631 0.4984 0.0760
29. (0.01674) RY*( 3) S 1 s( 2.02%)p 8.86( 17.92%)d39.61( 80.06%)
0.0000 0.0000 0.0106 0.1418 0.0000
0.0000 0.1326 0.3595 0.0000 0.0347
0.1760 0.0000 -0.0129 0.0064 -0.1661
0.8575 0.1050 0.0346 0.1595
30. (0.01431) RY*( 4) S 1 s( 0.20%)p18.08( 3.62%)d99.99( 96.18%)
0.0000 0.0000 0.0051 0.0444 0.0018
0.0000 -0.0058 0.0433 0.0000 0.0900
0.1259 0.0000 -0.0036 -0.1018 0.2827
-0.0833 0.8666 -0.3497 -0.0400
31. (0.00541) RY*( 5) S 1 s( 1.04%)p76.34( 79.14%)d19.12( 19.82%)
0.0000 0.0000 0.0007 0.1017 0.0057
0.0000 -0.0346 -0.7458 0.0000 -0.0068
-0.4803 0.0000 -0.0037 -0.0566 -0.1006
0.3587 0.2087 0.1184 -0.0436
32. (0.00396) RY*( 6) S 1 s( 0.04%)p99.99( 64.70%)d99.99( 35.26%)
0.0000 0.0000 0.0001 0.0173 -0.0095
0.0000 0.0183 0.4900 0.0000 0.0046
-0.6358 0.0000 0.0023 -0.0489 -0.2955
-0.2038 0.2888 0.3645 0.0867
33. (0.00129) RY*( 7) S 1 s( 36.06%)p 0.39( 13.95%)d 1.39( 49.98%)
0.0000 0.0000 0.0472 0.5870 0.1174
0.0000 0.0054 0.1116 0.0000 0.0022
0.0219 0.0000 -0.0192 -0.3552 -0.0123
-0.0099 -0.0941 0.0409 -0.6993
34. (0.00003) RY*( 8) S 1 s( 15.49%)p 5.10( 79.02%)d 0.35( 5.49%)
35. (0.00000) RY*( 9) S 1 s( 94.08%)p 0.06( 5.68%)d 0.00( 0.25%)
36. (0.00136) RY*( 1) F 2 s( 65.11%)p 0.40( 26.15%)d 0.13( 8.75%)
0.0000 0.0004 0.8053 0.0509 -0.0023
-0.4388 -0.0019 -0.2276 0.0017 0.1308
-0.2170 0.0897 0.0239 -0.1494 -0.0971
37. (0.00032) RY*( 2) F 2 s( 0.36%)p99.99( 94.16%)d15.16( 5.48%)
0.0000 -0.0019 -0.0063 0.0598 0.0056
0.2823 -0.0001 -0.9122 -0.0029 -0.1722
0.1405 -0.1653 0.0238 0.0816 0.0232
38. (0.00022) RY*( 3) F 2 s( 2.18%)p26.34( 57.31%)d18.62( 40.52%)
0.0000 -0.0073 -0.0783 0.1248 0.0134
-0.5922 0.0024 0.0388 -0.0072 -0.4698
0.2021 -0.3444 -0.1953 0.4384 -0.1239
39. (0.00013) RY*( 4) F 2 s( 2.68%)p23.46( 62.82%)d12.88( 34.50%)
0.0000 -0.0073 -0.1053 0.1251 0.0152
-0.1920 0.0091 -0.1035 -0.0003 0.7618
0.4567 0.0419 0.0800 0.3293 -0.1408
40. (0.00007) RY*( 5) F 2 s( 12.86%)p 0.78( 10.01%)d 6.00( 77.14%)
41. (0.00007) RY*( 6) F 2 s( 0.30%)p10.99( 3.35%)d99.99( 96.35%)
42. (0.00007) RY*( 7) F 2 s( 25.91%)p 0.89( 22.99%)d 1.97( 51.09%)
43. (0.00004) RY*( 8) F 2 s( 2.04%)p 4.56( 9.30%)d43.47( 88.66%)
44. (0.00000) RY*( 9) F 2 s( 88.53%)p 0.11( 9.52%)d 0.02( 1.94%)
45. (0.00000) RY*(10) F 2 s( 0.04%)p99.99( 4.68%)d99.99( 95.28%)
46. (0.00158) RY*( 1) F 3 s( 71.33%)p 0.25( 18.13%)d 0.15( 10.54%)
0.0000 0.0026 0.8428 0.0549 -0.0031
0.1713 -0.0079 -0.3506 0.0026 0.1701
0.0166 0.0124 0.1777 0.2674 -0.0431
47. (0.00021) RY*( 2) F 3 s( 0.53%)p99.99( 76.61%)d43.27( 22.86%)
0.0000 0.0006 0.0690 -0.0228 0.0020
0.6010 -0.0024 -0.0503 -0.0072 -0.6343
0.0295 -0.3191 -0.3081 -0.0144 0.1754
48. (0.00018) RY*( 3) F 3 s( 8.01%)p10.32( 82.60%)d 1.17( 9.39%)
0.0000 -0.0025 -0.1626 0.2316 -0.0048
0.6589 0.0028 0.0649 -0.0034 0.6225
-0.1776 -0.0126 -0.0103 -0.2376 0.0755
49. (0.00016) RY*( 4) F 3 s( 4.51%)p 5.02( 22.65%)d16.13( 72.84%)
0.0000 -0.0078 0.1304 0.1675 0.0090
-0.1698 0.0208 -0.4437 -0.0079 -0.0129
0.2779 0.1606 -0.2838 -0.7353 0.0645
50. (0.00009) RY*( 5) F 3 s( 4.48%)p 2.23( 10.00%)d19.11( 85.53%)
51. (0.00010) RY*( 6) F 3 s( 10.38%)p 1.46( 15.17%)d 7.18( 74.45%)
52. (0.00001) RY*( 7) F 3 s( 2.05%)p 9.45( 19.34%)d38.43( 78.62%)
53. (0.00002) RY*( 8) F 3 s( 13.71%)p 3.30( 45.19%)d 3.00( 41.10%)
54. (0.00002) RY*( 9) F 3 s( 0.46%)p 8.70( 4.02%)d99.99( 95.52%)
55. (0.00000) RY*(10) F 3 s( 84.55%)p 0.08( 6.69%)d 0.10( 8.76%)
56. (0.00154) RY*( 1) F 4 s( 69.47%)p 0.35( 24.23%)d 0.09( 6.30%)
0.0000 0.0003 0.8322 0.0459 -0.0045
-0.2092 -0.0039 0.4174 -0.0009 0.1557
0.2026 0.1105 -0.0542 -0.0816 -0.0123
57. (0.00023) RY*( 2) F 4 s( 2.12%)p25.85( 54.77%)d20.35( 43.12%)
0.0000 0.0046 0.1347 -0.0549 -0.0150
-0.0702 -0.0062 -0.6830 0.0048 0.2756
0.1909 0.3098 -0.0321 -0.5404 0.0749
58. (0.00013) RY*( 3) F 4 s( 3.19%)p18.72( 59.74%)d11.62( 37.07%)
0.0000 0.0026 0.1652 -0.0679 -0.0035
0.0648 -0.0012 -0.1254 0.0090 -0.7598
0.0882 -0.1208 -0.5580 -0.1891 0.0346
59. (0.00008) RY*( 4) F 4 s( 6.98%)p 3.10( 21.65%)d10.22( 71.37%)
60. (0.00008) RY*( 5) F 4 s( 7.87%)p 2.56( 20.11%)d 9.16( 72.03%)
61. (0.00005) RY*( 6) F 4 s( 6.40%)p 8.02( 51.31%)d 6.61( 42.29%)
62. (0.00002) RY*( 7) F 4 s( 14.79%)p 1.78( 26.27%)d 3.99( 58.95%)
63. (0.00000) RY*( 8) F 4 s( 83.92%)p 0.06( 5.03%)d 0.13( 11.05%)
64. (0.00001) RY*( 9) F 4 s( 0.74%)p18.32( 13.58%)d99.99( 85.68%)
65. (0.00001) RY*(10) F 4 s( 4.53%)p 5.21( 23.60%)d15.88( 71.88%)
66. (0.00151) RY*( 1) F 5 s( 72.09%)p 0.23( 16.81%)d 0.15( 11.10%)
0.0000 0.0008 0.8460 0.0720 0.0012
0.3524 -0.0024 0.1932 0.0035 0.0807
-0.0803 -0.2074 -0.0680 -0.2380 0.0169
67. (0.00020) RY*( 2) F 5 s( 8.05%)p 6.65( 53.53%)d 4.78( 38.43%)
0.0000 -0.0042 0.0787 0.2725 -0.0149
0.4119 0.0108 -0.5545 -0.0005 0.2403
-0.1469 0.0394 0.0735 0.5928 -0.0654
68. (0.00012) RY*( 3) F 5 s( 8.09%)p 6.74( 54.53%)d 4.62( 37.38%)
0.0000 -0.0001 0.2843 -0.0087 -0.0064
-0.0056 0.0002 -0.0809 -0.0162 -0.7338
0.0264 0.5585 0.1467 0.1565 0.1231
69. (0.00008) RY*( 4) F 5 s( 9.13%)p 3.27( 29.89%)d 6.67( 60.97%)
70. (0.00005) RY*( 5) F 5 s( 12.93%)p 1.14( 14.72%)d 5.60( 72.36%)
71. (0.00001) RY*( 6) F 5 s( 7.91%)p 6.07( 48.00%)d 5.57( 44.09%)
72. (0.00001) RY*( 7) F 5 s( 0.15%)p 0.63( 0.09%)d99.99( 99.76%)
73. (0.00002) RY*( 8) F 5 s( 52.16%)p 0.84( 43.92%)d 0.08( 3.92%)
74. (0.00001) RY*( 9) F 5 s( 7.46%)p 3.17( 23.63%)d 9.24( 68.92%)
75. (0.00000) RY*(10) F 5 s( 22.03%)p 0.69( 15.22%)d 2.85( 62.75%)
76. (0.15013) BD*( 1) S 1 - F 2
( 83.51%) 0.9139* S 1 s( 6.29%)p10.00( 62.88%)d 4.90( 30.83%)
0.0000 0.0000 -0.2265 0.1076 -0.0028
0.0000 -0.6660 0.0509 0.0000 -0.3181
-0.0097 0.0000 0.2850 0.0136 -0.3991
0.0148 0.0052 -0.3831 0.0452
( 16.49%) -0.4060* F 2 s( 13.24%)p 6.54( 86.62%)d 0.01( 0.14%)
0.0000 -0.3638 -0.0066 0.0027 0.8591
-0.0025 0.3545 0.0001 0.0498 0.0005
-0.0235 -0.0006 -0.0003 -0.0231 0.0172
77. (0.15539) BD*( 1) S 1 - F 3
( 81.13%) 0.9007* S 1 s( 6.74%)p10.26( 69.21%)d 3.57( 24.05%)
0.0000 0.0000 -0.2535 0.0564 0.0011
0.0000 0.2003 -0.0100 0.0000 -0.7005
0.0910 0.0000 0.3911 -0.0045 0.3250
0.0147 0.0997 0.3523 0.0238
( 18.87%) -0.4344* F 3 s( 16.00%)p 5.24( 83.83%)d 0.01( 0.17%)
0.0000 -0.3999 -0.0046 0.0050 0.0074
0.0020 0.9138 -0.0063 0.0562 0.0021
0.0026 0.0001 0.0002 0.0360 0.0209
78. (0.20766) BD*( 1) S 1 - F 4
( 79.53%) 0.8918* S 1 s( 4.23%)p17.33( 73.35%)d 5.30( 22.42%)
0.0000 0.0000 -0.2042 0.0248 0.0001
0.0000 -0.3560 0.0436 0.0000 0.5749
-0.0101 0.0000 0.5235 0.0140 0.3543
0.0826 -0.0455 0.2994 0.0075
( 20.47%) -0.4525* F 4 s( 8.41%)p10.88( 91.46%)d 0.02( 0.13%)
0.0000 -0.2899 -0.0057 0.0033 0.8167
-0.0002 -0.4718 0.0010 0.1580 0.0013
0.0294 -0.0034 0.0029 -0.0098 0.0185
79. (0.19949) BD*( 1) S 1 - F 5
( 81.50%) 0.9028* S 1 s( 5.42%)p12.91( 70.00%)d 4.54( 24.58%)
0.0000 0.0000 0.2027 -0.1145 0.0015
0.0000 -0.6037 0.0713 0.0000 -0.2130
0.0493 0.0000 -0.5312 -0.0206 0.3321
0.1235 0.0465 0.3409 -0.0435
( 18.50%) -0.4301* F 5 s( 12.51%)p 6.98( 87.34%)d 0.01( 0.14%)
0.0000 0.3536 0.0095 -0.0042 0.8822
-0.0029 0.2548 -0.0008 -0.1739 -0.0022
0.0187 -0.0062 -0.0019 0.0257 -0.0197
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) S 1 - F 2 97.3 23.3 113.2 28.1 16.5 93.1 202.5 10.4
2. BD ( 1) S 1 - F 3 100.4 97.8 121.2 107.3 22.6 93.7 269.4 16.3
3. BD ( 1) S 1 - F 4 99.9 315.6 129.8 298.9 33.4 99.6 150.0 24.2
4. BD ( 1) S 1 - F 5 99.9 198.9 134.7 197.1 34.9 100.9 16.1 20.9
16. LP ( 2) F 2 -- -- 87.7 292.9 -- -- -- --
17. LP ( 3) F 2 -- -- 3.0 79.7 -- -- -- --
19. LP ( 2) F 3 -- -- 90.4 0.0 -- -- -- --
20. LP ( 3) F 3 -- -- 3.5 86.9 -- -- -- --
22. LP ( 2) F 4 -- -- 97.5 58.2 -- -- -- --
23. LP ( 3) F 4 -- -- 7.4 81.8 -- -- -- --
24. LP ( 1) F 5 -- -- 131.1 197.9 -- -- -- --
25. LP ( 2) F 5 -- -- 65.7 287.2 -- -- -- --
26. LP ( 3) F 5 -- -- 27.6 103.0 -- -- -- --
76. BD*( 1) S 1 - F 2 97.3 23.3 113.2 28.1 16.5 93.1 202.5 10.4
77. BD*( 1) S 1 - F 3 100.4 97.8 121.2 107.3 22.6 93.7 269.4 16.3
78. BD*( 1) S 1 - F 4 99.9 315.6 129.8 298.9 33.4 99.6 150.0 24.2
79. BD*( 1) S 1 - F 5 99.9 198.9 134.7 197.1 34.9 100.9 16.1 20.9
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) S 1 - F 2 / 27. RY*( 1) S 1 0.82 1.05 0.026 1. BD ( 1) S 1 - F 2 / 76. BD*( 1) S 1 - F 2 0.61 0.93 0.022 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 27.43 0.90 0.143 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 24.51 0.78 0.128 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 26.20 0.85 0.137 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 37.74 1.07 0.183 2. BD ( 1) S 1 - F 3 / 77. BD*( 1) S 1 - F 3 1.64 1.04 0.038 2. BD ( 1) S 1 - F 3 / 78. BD*( 1) S 1 - F 4 16.78 0.92 0.115 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 23.27 0.99 0.140 3. BD ( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 39.15 0.88 0.169 3. BD ( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 18.62 0.85 0.114 3. BD ( 1) S 1 - F 4 / 78. BD*( 1) S 1 - F 4 2.50 0.73 0.039 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 24.67 0.80 0.130 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 27.43 0.99 0.150 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 27.77 0.96 0.149 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 22.55 0.85 0.128 4. BD ( 1) S 1 - F 5 / 79. BD*( 1) S 1 - F 5 3.42 0.92 0.052 10. CR ( 1) F 2 / 79. BD*( 1) S 1 - F 5 1.28 24.64 0.167 11. CR ( 1) F 3 / 76. BD*( 1) S 1 - F 2 1.02 24.80 0.147 11. CR ( 1) F 3 / 78. BD*( 1) S 1 - F 4 1.31 24.65 0.170 12. CR ( 1) F 4 / 76. BD*( 1) S 1 - F 2 0.66 24.76 0.119 12. CR ( 1) F 4 / 77. BD*( 1) S 1 - F 3 1.07 24.73 0.152 13. CR ( 1) F 5 / 76. BD*( 1) S 1 - F 2 2.21 24.83 0.217 14. LP ( 1) S 1 / 27. RY*( 1) S 1 1.09 1.02 0.030 14. LP ( 1) S 1 / 36. RY*( 1) F 2 0.51 2.69 0.033 14. LP ( 1) S 1 / 46. RY*( 1) F 3 0.59 2.48 0.034 14. LP ( 1) S 1 / 56. RY*( 1) F 4 0.70 2.57 0.038 14. LP ( 1) S 1 / 66. RY*( 1) F 5 1.04 2.38 0.044 14. LP ( 1) S 1 / 76. BD*( 1) S 1 - F 2 0.54 0.89 0.020 15. LP ( 1) F 2 / 31. RY*( 5) S 1 1.32 1.58 0.041 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 1.10 1.31 0.035 15. LP ( 1) F 2 / 78. BD*( 1) S 1 - F 4 1.03 1.20 0.033 15. LP ( 1) F 2 / 79. BD*( 1) S 1 - F 5 4.18 1.27 0.068 16. LP ( 2) F 2 / 30. RY*( 4) S 1 0.57 1.01 0.021 16. LP ( 2) F 2 / 32. RY*( 6) S 1 0.87 0.94 0.026 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 1.30 0.60 0.026 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 1.04 0.48 0.021 17. LP ( 3) F 2 / 27. RY*( 1) S 1 2.19 0.80 0.038 17. LP ( 3) F 2 / 29. RY*( 3) S 1 2.80 0.99 0.048 17. LP ( 3) F 2 / 76. BD*( 1) S 1 - F 2 1.92 0.67 0.032 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 1.60 0.52 0.027 17. LP ( 3) F 2 / 79. BD*( 1) S 1 - F 5 7.57 0.59 0.061 18. LP ( 1) F 3 / 28. RY*( 2) S 1 0.63 1.65 0.029 18. LP ( 1) F 3 / 32. RY*( 6) S 1 1.06 1.68 0.038 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 2.62 1.37 0.055 18. LP ( 1) F 3 / 78. BD*( 1) S 1 - F 4 3.31 1.22 0.060 19. LP ( 2) F 3 / 28. RY*( 2) S 1 3.66 0.99 0.054 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 4.99 0.71 0.055 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 2.84 0.63 0.039 20. LP ( 3) F 3 / 27. RY*( 1) S 1 2.55 0.90 0.043 20. LP ( 3) F 3 / 30. RY*( 4) S 1 4.71 1.16 0.068 20. LP ( 3) F 3 / 77. BD*( 1) S 1 - F 3 2.10 0.74 0.036 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 11.21 0.63 0.077 20. LP ( 3) F 3 / 79. BD*( 1) S 1 - F 5 3.39 0.70 0.044 21. LP ( 1) F 4 / 32. RY*( 6) S 1 1.19 1.65 0.040 21. LP ( 1) F 4 / 76. BD*( 1) S 1 - F 2 1.87 1.34 0.046 21. LP ( 1) F 4 / 77. BD*( 1) S 1 - F 3 2.94 1.31 0.058 22. LP ( 2) F 4 / 28. RY*( 2) S 1 2.66 0.94 0.045 22. LP ( 2) F 4 / 76. BD*( 1) S 1 - F 2 3.48 0.66 0.044 22. LP ( 2) F 4 / 79. BD*( 1) S 1 - F 5 1.27 0.58 0.025 23. LP ( 3) F 4 / 27. RY*( 1) S 1 3.83 0.90 0.053 23. LP ( 3) F 4 / 29. RY*( 3) S 1 0.83 1.09 0.027 23. LP ( 3) F 4 / 30. RY*( 4) S 1 2.32 1.16 0.047 23. LP ( 3) F 4 / 76. BD*( 1) S 1 - F 2 0.86 0.78 0.024 23. LP ( 3) F 4 / 77. BD*( 1) S 1 - F 3 8.11 0.75 0.071 23. LP ( 3) F 4 / 78. BD*( 1) S 1 - F 4 2.75 0.63 0.038 23. LP ( 3) F 4 / 79. BD*( 1) S 1 - F 5 5.05 0.70 0.055 24. LP ( 1) F 5 / 31. RY*( 5) S 1 1.74 1.57 0.047 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 5.46 1.34 0.079 25. LP ( 2) F 5 / 28. RY*( 2) S 1 2.25 1.02 0.043 25. LP ( 2) F 5 / 29. RY*( 3) S 1 1.57 1.05 0.037 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 2.16 0.74 0.036 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 6.94 0.71 0.064 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 1.51 0.59 0.028 26. LP ( 3) F 5 / 27. RY*( 1) S 1 1.38 0.95 0.033 26. LP ( 3) F 5 / 28. RY*( 2) S 1 0.82 1.10 0.027 26. LP ( 3) F 5 / 29. RY*( 3) S 1 2.96 1.14 0.053 26. LP ( 3) F 5 / 30. RY*( 4) S 1 0.63 1.21 0.025 26. LP ( 3) F 5 / 76. BD*( 1) S 1 - F 2 8.35 0.82 0.075 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 7.52 0.67 0.066 26. LP ( 3) F 5 / 79. BD*( 1) S 1 - F 5 2.76 0.74 0.042 76. BD*( 1) S 1 - F 2 / 29. RY*( 3) S 1 3.03 0.32 0.096 76. BD*( 1) S 1 - F 2 / 31. RY*( 5) S 1 0.55 0.23 0.036 76. BD*( 1) S 1 - F 2 / 33. RY*( 7) S 1 0.98 0.45 0.068 77. BD*( 1) S 1 - F 3 / 27. RY*( 1) S 1 6.18 0.16 0.088 77. BD*( 1) S 1 - F 3 / 28. RY*( 2) S 1 5.51 0.31 0.123 77. BD*( 1) S 1 - F 3 / 32. RY*( 6) S 1 0.90 0.34 0.056 77. BD*( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 279.85 0.03 0.213 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 5.96 0.27 0.101 78. BD*( 1) S 1 - F 4 / 28. RY*( 2) S 1 3.72 0.43 0.105 78. BD*( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 61.27 0.15 0.201 78. BD*( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 17.98 0.12 0.096 78. BD*( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 256.25 0.07 0.264 79. BD*( 1) S 1 - F 5 / 27. RY*( 1) S 1 3.45 0.20 0.068 79. BD*( 1) S 1 - F 5 / 29. RY*( 3) S 1 0.72 0.39 0.046 79. BD*( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 49.35 0.08 0.132 79. BD*( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 280.77 0.05 0.243
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (F4S)
1. BD ( 1) S 1 - F 2 1.92543 -0.68400 77(g),79(g),78(g),27(g)
76(g)
2. BD ( 1) S 1 - F 3 1.92813 -0.83012 76(g),79(g),78(g),77(g)
3. BD ( 1) S 1 - F 4 1.91838 -0.63866 76(g),79(g),77(g),78(g)
4. BD ( 1) S 1 - F 5 1.92638 -0.75144 77(g),76(g),78(g),79(g)
5. CR ( 1) S 1 2.00000 -87.02094
6. CR ( 2) S 1 1.99995 -10.27438
7. CR ( 3) S 1 1.99997 -6.15494
8. CR ( 4) S 1 1.99997 -6.15479
9. CR ( 5) S 1 1.99993 -6.15187
10. CR ( 1) F 2 1.99998 -24.47256 79(v)
11. CR ( 1) F 3 1.99997 -24.55340 78(v),76(v),28(v)
12. CR ( 1) F 4 1.99998 -24.52093 77(v),76(v)
13. CR ( 1) F 5 1.99998 -24.58459 76(v)
14. LP ( 1) S 1 1.99697 -0.65063 27(g),66(v),56(v),76(g)
46(v),36(v)
15. LP ( 1) F 2 1.99730 -1.10164 79(v),31(v),77(v),78(v)
16. LP ( 2) F 2 1.98908 -0.38639 77(v),78(v),32(v),30(v)
17. LP ( 3) F 2 1.89062 -0.42873 79(v),29(v),27(v),76(g)
78(v)
18. LP ( 1) F 3 1.99675 -1.12552 78(v),76(v),32(v),28(v)
19. LP ( 2) F 3 1.96788 -0.46610 76(v),28(v),79(v)
20. LP ( 3) F 3 1.89377 -0.53105 78(v),30(v),79(v),27(v)
77(g)
21. LP ( 1) F 4 1.99723 -1.09511 77(v),76(v),32(v)
22. LP ( 2) F 4 1.97267 -0.41616 76(v),28(v),79(v)
23. LP ( 3) F 4 1.91294 -0.53572 77(v),79(v),27(v),78(g)
30(v),76(v),29(v)
24. LP ( 1) F 5 1.99642 -1.09708 76(v),31(v),77(v)
25. LP ( 2) F 5 1.94073 -0.49396 77(v),28(v),76(v),78(v)
29(v)
26. LP ( 3) F 5 1.91411 -0.57903 76(v),78(v),29(v),79(g)
27(v),28(v),30(v)
27. RY*( 1) S 1 0.04664 0.36903
28. RY*( 2) S 1 0.02561 0.52515
29. RY*( 3) S 1 0.01674 0.55831
30. RY*( 4) S 1 0.01431 0.62788
31. RY*( 5) S 1 0.00541 0.47465
32. RY*( 6) S 1 0.00396 0.55338
33. RY*( 7) S 1 0.00129 0.69365
34. RY*( 8) S 1 0.00003 0.53051
35. RY*( 9) S 1 0.00000 3.68574
36. RY*( 1) F 2 0.00136 2.03762
37. RY*( 2) F 2 0.00032 1.56737
38. RY*( 3) F 2 0.00022 1.86848
39. RY*( 4) F 2 0.00013 1.68128
40. RY*( 5) F 2 0.00007 1.85436
41. RY*( 6) F 2 0.00007 1.86476
42. RY*( 7) F 2 0.00007 1.67247
43. RY*( 8) F 2 0.00004 1.89550
44. RY*( 9) F 2 0.00000 4.01558
45. RY*( 10) F 2 0.00000 1.93640
46. RY*( 1) F 3 0.00158 1.83058
47. RY*( 2) F 3 0.00021 1.37274
48. RY*( 3) F 3 0.00018 1.41011
49. RY*( 4) F 3 0.00016 2.27767
50. RY*( 5) F 3 0.00009 1.77558
51. RY*( 6) F 3 0.00010 1.79630
52. RY*( 7) F 3 0.00001 1.77626
53. RY*( 8) F 3 0.00002 1.47356
54. RY*( 9) F 3 0.00002 2.05907
55. RY*( 10) F 3 0.00000 3.85928
56. RY*( 1) F 4 0.00154 1.92061
57. RY*( 2) F 4 0.00023 1.58327
58. RY*( 3) F 4 0.00013 1.53100
59. RY*( 4) F 4 0.00008 2.11579
60. RY*( 5) F 4 0.00008 1.67947
61. RY*( 6) F 4 0.00005 1.75980
62. RY*( 7) F 4 0.00002 1.77392
63. RY*( 8) F 4 0.00000 3.75157
64. RY*( 9) F 4 0.00001 1.82583
65. RY*( 10) F 4 0.00001 1.75675
66. RY*( 1) F 5 0.00151 1.73248
67. RY*( 2) F 5 0.00020 1.82567
68. RY*( 3) F 5 0.00012 1.43109
69. RY*( 4) F 5 0.00008 1.85905
70. RY*( 5) F 5 0.00005 2.36577
71. RY*( 6) F 5 0.00001 1.72131
72. RY*( 7) F 5 0.00001 1.77630
73. RY*( 8) F 5 0.00002 2.10737
74. RY*( 9) F 5 0.00001 1.94138
75. RY*( 10) F 5 0.00000 2.32358
76. BD*( 1) S 1 - F 2 0.15013 0.24220 77(g),78(g),79(g),29(g)
33(g),31(g)
77. BD*( 1) S 1 - F 3 0.15539 0.21112 76(g),79(g),78(g),27(g)
28(g),32(g)
78. BD*( 1) S 1 - F 4 0.20766 0.09447 79(g),76(g),77(g),27(g)
28(g)
79. BD*( 1) S 1 - F 5 0.19949 0.16418 77(g),78(g),76(g),27(g)
29(g)
-------------------------------
Total Lewis 51.16452 ( 98.3933%)
Valence non-Lewis 0.71267 ( 1.3705%)
Rydberg non-Lewis 0.12281 ( 0.2362%)
-------------------------------
Total unit 1 52.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.115155096 0.131854432 -0.081175044
2 9 -0.080155695 0.013675439 0.052509128
3 9 0.080206913 -0.008166511 0.098735162
4 9 0.090853105 -0.082302468 -0.088997292
5 9 0.024250773 -0.055060893 0.018928047
-------------------------------------------------------------------
Cartesian Forces: Max 0.131854432 RMS 0.077364886
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.140635372 RMS 0.083951578
Search for a local minimum.
Step number 1 out of a maximum of 24
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 R4 A1
R1 0.42649
R2 0.00000 0.59802
R3 0.00000 0.00000 0.39757
R4 0.00000 0.00000 0.00000 0.47958
A1 0.00000 0.00000 0.00000 0.00000 0.25000
A2 0.00000 0.00000 0.00000 0.00000 0.00000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
A4 0.00000 0.00000 0.00000 0.00000 0.00000
A5 0.00000 0.00000 0.00000 0.00000 0.00000
A6 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A2 A3 A4 A5 A6
A2 0.25000
A3 0.00000 0.25000
A4 0.00000 0.00000 0.25000
A5 0.00000 0.00000 0.00000 0.25000
A6 0.00000 0.00000 0.00000 0.00000 0.25000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
D1 D2 D3 D4
D1 0.01428
D2 0.00000 0.02121
D3 0.00000 0.00000 0.02121
D4 0.00000 0.00000 0.00000 0.02121
ITU= 0
Eigenvalues --- 0.02743 0.03071 0.16609 0.25000 0.25000
Eigenvalues --- 0.39757 0.42649 0.47958 0.59802
RFO step: Lambda=-2.14851142D-01 EMin= 2.74292213D-02
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.485
Iteration 1 RMS(Cart)= 0.10677835 RMS(Int)= 0.01242090
Iteration 2 RMS(Cart)= 0.01136776 RMS(Int)= 0.00911552
Iteration 3 RMS(Cart)= 0.00009808 RMS(Int)= 0.00911517
Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00911517
Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00911517
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.11805 0.08566 0.00000 0.06478 0.06478 3.18283
R2 2.94797 0.08149 0.00000 0.04862 0.04862 2.99660
R3 3.15584 0.06337 0.00000 0.05018 0.05018 3.20602
R4 3.05683 0.03306 0.00000 0.02309 0.02309 3.07992
A1 1.28181 0.02479 0.00000 0.03319 0.02659 1.30840
A2 1.16833 0.13304 0.00000 0.14365 0.13960 1.30792
A3 2.83228 -0.10650 0.00000 -0.10005 -0.11067 2.72160
A4 2.39601 0.14064 0.00000 0.14065 0.12367 2.51967
A5 1.72742 -0.07329 0.00000 -0.08564 -0.08378 1.64365
A6 1.99007 -0.12933 0.00000 -0.14569 -0.14195 1.84812
D1 -0.40883 -0.08677 0.00000 -0.15849 -0.17110 -0.57993
D2 -1.09995 0.01201 0.00000 0.03348 0.02349 -1.07647
D3 1.55672 -0.00638 0.00000 -0.01979 -0.01109 1.54563
D4 2.65667 -0.01839 0.00000 -0.05327 -0.03457 2.62210
Item Value Threshold Converged?
Maximum Force 0.140635 0.000450 NO
RMS Force 0.083952 0.000300 NO
Maximum Displacement 0.210063 0.001800 NO
RMS Displacement 0.109928 0.001200 NO
Predicted change in Energy=-9.037415D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.355328 0.512471 -0.241930
2 9 0 -1.990630 0.307237 0.105151
3 9 0 -0.482192 0.781675 1.315624
4 9 0 -0.971774 -0.389159 -1.540143
5 9 0 1.235603 0.165294 -0.173115
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.684279 0.000000
3 F 1.585730 1.991412 0.000000
4 F 1.696555 2.056703 3.125052 0.000000
5 F 1.629825 3.241321 2.355226 2.654939 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.119862 -0.075583 0.232845
2 9 0 1.341904 0.702611 -0.074482
3 9 0 -0.514349 1.423203 -0.102654
4 9 0 0.979574 -1.321629 -0.109076
5 9 0 -1.594041 -0.669816 -0.127734
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4739550 4.6461605 2.5791085
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 288.6161812311 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 6.49D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999757 0.003124 -0.004359 -0.021385 Ang= 2.53 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.375687213 A.U. after 15 cycles
NFock= 15 Conv=0.37D-08 -V/T= 2.0048
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.093639180 0.102374626 -0.057164113
2 9 -0.022522385 -0.011609038 -0.003007813
3 9 0.060895250 -0.012112540 0.057590158
4 9 0.054657401 -0.034491966 -0.006529005
5 9 0.000608914 -0.044161083 0.009110773
-------------------------------------------------------------------
Cartesian Forces: Max 0.102374626 RMS 0.049391345
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.084255182 RMS 0.043288381
Search for a local minimum.
Step number 2 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -7.42D-02 DEPred=-9.04D-02 R= 8.21D-01
TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D-01 1.0203D+00
Trust test= 8.21D-01 RLast= 3.40D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.47108
R2 0.00489 0.58191
R3 0.04978 0.01242 0.45023
R4 0.01473 0.00037 0.01696 0.48436
A1 -0.00459 -0.00657 -0.00259 -0.00197 0.24826
A2 0.06761 0.01188 0.07360 0.02267 -0.00534
A3 0.00519 0.02030 -0.00246 0.00319 0.00666
A4 0.07425 0.01779 0.07886 0.02525 -0.00413
A5 0.00639 0.01661 0.00048 0.00330 0.00514
A6 -0.05688 -0.00608 -0.06356 -0.01878 0.00592
D1 -0.01914 -0.00811 -0.01885 -0.00677 -0.00022
D2 0.02398 0.01181 0.02293 0.00861 0.00087
D3 0.01584 0.00816 0.01500 0.00571 0.00071
D4 -0.00814 -0.00365 -0.00794 -0.00289 -0.00017
A2 A3 A4 A5 A6
A2 0.35131
A3 0.00257 0.22721
A4 0.11000 -0.00280 0.36807
A5 0.00542 -0.01812 0.00142 0.23570
A6 -0.08628 -0.00680 -0.09481 -0.00830 0.32255
D1 -0.02740 0.00491 -0.02838 0.00301 0.02447
D2 0.03390 -0.00809 0.03462 -0.00534 -0.03068
D3 0.02229 -0.00577 0.02266 -0.00387 -0.02027
D4 -0.01160 0.00232 -0.01196 0.00147 0.01041
D1 D2 D3 D4
D1 0.02032
D2 -0.00698 0.02905
D3 -0.00448 0.00498 0.02436
D4 0.00250 -0.00286 -0.00183 0.02224
ITU= 1 0
Use linear search instead of GDIIS.
Linear search step of 0.583 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.15931856 RMS(Int)= 0.06695088
Iteration 2 RMS(Cart)= 0.05815646 RMS(Int)= 0.05117977
Iteration 3 RMS(Cart)= 0.00561121 RMS(Int)= 0.05097899
Iteration 4 RMS(Cart)= 0.00068451 RMS(Int)= 0.05097707
Iteration 5 RMS(Cart)= 0.00007472 RMS(Int)= 0.05097705
Iteration 6 RMS(Cart)= 0.00000862 RMS(Int)= 0.05097705
Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.05097705
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.18283 0.02266 0.12956 0.00000 0.12956 3.31238
R2 2.99660 0.04964 0.09725 0.00000 0.09725 3.09384
R3 3.20602 0.00347 0.10036 0.00000 0.10036 3.30639
R4 3.07992 0.01039 0.04618 0.00000 0.04618 3.12610
A1 1.30840 0.02218 0.05317 0.00000 0.00988 1.31828
A2 1.30792 0.04422 0.27919 0.00000 0.23708 1.54500
A3 2.72160 -0.08426 -0.22135 0.00000 -0.24002 2.48158
A4 2.51967 0.05018 0.24733 0.00000 0.12798 2.64766
A5 1.64365 -0.05847 -0.16755 0.00000 -0.12455 1.51910
A6 1.84812 -0.04873 -0.28390 0.00000 -0.24421 1.60391
D1 -0.57993 -0.06874 -0.34220 0.00000 -0.37816 -0.95809
D2 -1.07647 -0.00812 0.04697 0.00000 0.00030 -1.07616
D3 1.54563 -0.01914 -0.02218 0.00000 0.02575 1.57138
D4 2.62210 -0.01102 -0.06915 0.00000 0.02545 2.64755
Item Value Threshold Converged?
Maximum Force 0.084255 0.000450 NO
RMS Force 0.043288 0.000300 NO
Maximum Displacement 0.399387 0.001800 NO
RMS Displacement 0.201425 0.001200 NO
Predicted change in Energy=-1.893827D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.447219 0.604867 -0.284173
2 9 0 -2.076681 0.268319 0.267217
3 9 0 -0.389917 0.847950 1.333856
4 9 0 -0.760428 -0.401661 -1.680644
5 9 0 1.109922 0.058044 -0.170669
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.752838 0.000000
3 F 1.637190 2.078188 0.000000
4 F 1.749665 2.444495 3.284207 0.000000
5 F 1.654263 3.223414 2.266509 2.447359 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.054159 0.038464 0.321859
2 9 0 0.921483 -1.321040 -0.199979
3 9 0 1.395368 0.697473 -0.058894
4 9 0 -1.481495 -0.886442 -0.088735
5 9 0 -0.739074 1.441630 -0.224586
---------------------------------------------------------------------
Rotational constants (GHZ): 4.9498564 4.5721204 2.5000239
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 280.5676663237 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 7.36D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.724613 -0.003762 -0.006621 0.689114 Ang= -87.13 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.419672083 A.U. after 15 cycles
NFock= 15 Conv=0.37D-08 -V/T= 2.0055
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.046607119 0.026834022 -0.008215197
2 9 0.024273157 -0.015943852 -0.041488048
3 9 0.033662006 -0.003687660 0.008785588
4 9 0.013028457 0.007661022 0.045402735
5 9 -0.024356500 -0.014863532 -0.004485079
-------------------------------------------------------------------
Cartesian Forces: Max 0.046607119 RMS 0.025654713
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.042977178 RMS 0.024638571
Search for a local minimum.
Step number 3 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.42004
R2 -0.01630 0.57524
R3 -0.00126 -0.00984 0.39973
R4 0.00196 -0.00311 0.00328 0.48272
A1 -0.00098 -0.00458 0.00078 -0.00065 0.24812
A2 -0.00571 -0.02067 0.00135 0.00251 -0.00063
A3 0.01060 0.01711 0.00569 -0.00011 0.00501
A4 0.01309 -0.00845 0.01813 0.00923 0.00000
A5 0.00159 0.01023 -0.00211 -0.00166 0.00446
A6 0.01630 0.02820 0.00765 0.00287 0.00164
D1 -0.02297 -0.01535 -0.01984 -0.01256 -0.00126
D2 0.00919 0.00563 0.00816 0.00488 0.00191
D3 0.00729 0.00506 0.00622 0.00396 0.00142
D4 -0.00190 -0.00057 -0.00194 -0.00092 -0.00050
A2 A3 A4 A5 A6
A2 0.24809
A3 0.01577 0.24056
A4 0.02299 0.00586 0.29512
A5 0.00291 -0.00637 -0.00257 0.24433
A6 0.01495 -0.02456 -0.00868 -0.00950 0.22481
D1 -0.02728 0.01977 -0.03072 0.01432 0.01958
D2 0.01268 -0.00644 0.01691 -0.00666 -0.00952
D3 0.00956 -0.00602 0.01223 -0.00561 -0.00718
D4 -0.00312 0.00042 -0.00467 0.00105 0.00235
D1 D2 D3 D4
D1 0.03505
D2 -0.00800 0.02477
D3 -0.00632 0.00249 0.02303
D4 0.00168 -0.00106 -0.00068 0.02159
ITU= 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.05671 0.06704 0.14935 0.21601 0.25244
Eigenvalues --- 0.40124 0.42148 0.48346 0.58008
RFO step: Lambda=-4.52491385D-02 EMin= 5.67136512D-02
Quartic linear search produced a step of 0.14097.
Iteration 1 RMS(Cart)= 0.11905797 RMS(Int)= 0.05111326
Iteration 2 RMS(Cart)= 0.04278864 RMS(Int)= 0.01633710
Iteration 3 RMS(Cart)= 0.00233556 RMS(Int)= 0.01620979
Iteration 4 RMS(Cart)= 0.00006810 RMS(Int)= 0.01620971
Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.01620971
Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.01620971
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.31238 -0.03255 0.01826 -0.08065 -0.06238 3.25000
R2 3.09384 0.00931 0.01371 0.00704 0.02075 3.11459
R3 3.30639 -0.04298 0.01415 -0.10702 -0.09287 3.21352
R4 3.12610 -0.01832 0.00651 -0.04032 -0.03381 3.09229
A1 1.31828 0.02207 0.00139 0.17230 0.18901 1.50729
A2 1.54500 -0.01772 0.03342 -0.10716 -0.08979 1.45521
A3 2.48158 -0.03383 -0.03384 -0.09949 -0.12419 2.35739
A4 2.64766 -0.00902 0.01804 -0.06261 -0.08307 2.56459
A5 1.51910 -0.02767 -0.01756 -0.09321 -0.09870 1.42040
A6 1.60391 -0.00158 -0.03443 -0.09550 -0.13842 1.46549
D1 -0.95809 -0.02660 -0.05331 -0.26880 -0.31273 -1.27081
D2 -1.07616 -0.02387 0.00004 -0.24552 -0.24939 -1.32555
D3 1.57138 -0.03210 0.00363 -0.30124 -0.27415 1.29723
D4 2.64755 -0.00823 0.00359 -0.05572 -0.02476 2.62279
Item Value Threshold Converged?
Maximum Force 0.042977 0.000450 NO
RMS Force 0.024639 0.000300 NO
Maximum Displacement 0.272427 0.001800 NO
RMS Displacement 0.146756 0.001200 NO
Predicted change in Energy=-2.683910D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.501134 0.690756 -0.271118
2 9 0 -2.091694 0.186332 0.145390
3 9 0 -0.245755 0.865547 1.347737
4 9 0 -0.713573 -0.382791 -1.572710
5 9 0 0.987834 0.017674 -0.183712
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.719826 0.000000
3 F 1.648169 2.305312 0.000000
4 F 1.700522 2.274859 3.210329 0.000000
5 F 1.636370 3.101652 2.141487 2.232593 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.014080 0.002521 0.386307
2 9 0 -0.536417 -1.498241 -0.248097
3 9 0 1.519714 -0.467534 -0.091790
4 9 0 -1.527408 0.543027 -0.086392
5 9 0 0.519081 1.418266 -0.260489
---------------------------------------------------------------------
Rotational constants (GHZ): 5.1493877 4.7534041 2.6681956
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 285.7411409793 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 6.99D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.909546 -0.003600 -0.011294 0.415433 Ang= -49.11 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.442739330 A.U. after 14 cycles
NFock= 14 Conv=0.57D-08 -V/T= 2.0054
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.020187071 -0.017518855 -0.008874379
2 9 0.039031743 0.007703968 -0.002899045
3 9 -0.016393967 0.000373029 0.000142034
4 9 0.001410836 0.013732177 0.020225210
5 9 -0.003861542 -0.004290319 -0.008593820
-------------------------------------------------------------------
Cartesian Forces: Max 0.039031743 RMS 0.014966921
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.039059704 RMS 0.014489820
Search for a local minimum.
Step number 4 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4
DE= -2.31D-02 DEPred=-2.68D-02 R= 8.59D-01
TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 8.4853D-01 1.7618D+00
Trust test= 8.59D-01 RLast= 5.87D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.39778
R2 -0.00576 0.57499
R3 -0.03539 -0.00287 0.36524
R4 -0.01408 -0.00219 -0.00836 0.48057
A1 0.04144 -0.00968 0.03675 0.00881 0.21465
A2 -0.03080 -0.01874 -0.01782 -0.00155 0.01573
A3 -0.01882 0.01936 -0.01674 -0.00484 0.02412
A4 -0.01025 -0.00230 -0.00814 -0.00068 0.02897
A5 -0.02310 0.00580 -0.00868 0.00328 0.00052
A6 -0.00732 0.04076 -0.03123 -0.01609 0.05100
D1 -0.03362 -0.02418 -0.00926 -0.00069 -0.02482
D2 0.00157 0.00117 0.01214 0.01077 -0.00911
D3 -0.00146 -0.00108 0.01275 0.01215 -0.01442
D4 -0.00303 -0.00224 0.00061 0.00138 -0.00532
A2 A3 A4 A5 A6
A2 0.24069
A3 0.00714 0.23051
A4 0.00699 -0.01288 0.27572
A5 0.00893 0.00078 -0.01175 0.27185
A6 -0.01456 -0.05917 -0.03489 -0.04039 0.20013
D1 -0.01017 0.03991 -0.02751 0.04972 0.00427
D2 0.02104 0.00341 0.01729 0.01239 -0.01996
D3 0.02128 0.00778 0.01372 0.01970 -0.01945
D4 0.00024 0.00437 -0.00357 0.00731 0.00051
D1 D2 D3 D4
D1 0.07054
D2 0.01199 0.03593
D3 0.01959 0.01703 0.04191
D4 0.00760 0.00232 0.00366 0.02256
ITU= 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.08234 0.11115 0.13205 0.17960 0.27618
Eigenvalues --- 0.37044 0.43078 0.48444 0.57942
RFO step: Lambda=-8.97383700D-03 EMin= 8.23379992D-02
Quartic linear search produced a step of -0.00563.
Iteration 1 RMS(Cart)= 0.06329101 RMS(Int)= 0.00269587
Iteration 2 RMS(Cart)= 0.00200273 RMS(Int)= 0.00130652
Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00130650
Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130650
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.25000 -0.03906 0.00035 -0.09794 -0.09759 3.15241
R2 3.11459 -0.00236 -0.00012 0.00258 0.00246 3.11705
R3 3.21352 -0.02433 0.00052 -0.07550 -0.07497 3.13855
R4 3.09229 -0.00221 0.00019 -0.00912 -0.00893 3.08336
A1 1.50729 -0.01220 -0.00106 -0.02686 -0.02578 1.48151
A2 1.45521 0.00592 0.00051 -0.00763 -0.00958 1.44563
A3 2.35739 -0.00602 0.00070 -0.06986 -0.06932 2.28807
A4 2.56459 -0.00054 0.00047 -0.01451 -0.01324 2.55135
A5 1.42040 0.01536 0.00056 0.05216 0.05473 1.47513
A6 1.46549 -0.01276 0.00078 -0.06536 -0.06579 1.39969
D1 -1.27081 0.01347 0.00176 0.05567 0.05684 -1.21397
D2 -1.32555 -0.00093 0.00140 -0.04475 -0.04127 -1.36682
D3 1.29723 -0.00262 0.00154 -0.05387 -0.05094 1.24630
D4 2.62279 -0.00169 0.00014 -0.00912 -0.00967 2.61311
Item Value Threshold Converged?
Maximum Force 0.039060 0.000450 NO
RMS Force 0.014490 0.000300 NO
Maximum Displacement 0.123395 0.001800 NO
RMS Displacement 0.063903 0.001200 NO
Predicted change in Energy=-4.639570D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.505549 0.710593 -0.271740
2 9 0 -2.026396 0.164708 0.142824
3 9 0 -0.287279 0.887394 1.353637
4 9 0 -0.693286 -0.356158 -1.530793
5 9 0 0.948187 -0.029019 -0.228340
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.668182 0.000000
3 F 1.649471 2.238945 0.000000
4 F 1.660848 2.202153 3.167207 0.000000
5 F 1.631643 3.003904 2.206545 2.120811 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.021023 0.002612 0.402134
2 9 0 0.126235 -1.518049 -0.275620
3 9 0 1.587103 0.168283 -0.088478
4 9 0 -1.566470 -0.124640 -0.069129
5 9 0 -0.184244 1.469761 -0.281678
---------------------------------------------------------------------
Rotational constants (GHZ): 5.3757726 4.8691921 2.7907529
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 290.5081829252 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 6.41D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.976910 -0.002775 -0.003546 -0.213602 Ang= -24.67 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.447053163 A.U. after 12 cycles
NFock= 12 Conv=0.70D-08 -V/T= 2.0053
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.010146921 -0.019621380 -0.006128841
2 9 0.018249276 0.006765425 0.001338323
3 9 -0.002919938 0.000203250 -0.002854555
4 9 -0.010320508 0.006954724 -0.004621488
5 9 0.005138091 0.005697981 0.012266561
-------------------------------------------------------------------
Cartesian Forces: Max 0.019621380 RMS 0.009339557
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.020032191 RMS 0.009260166
Search for a local minimum.
Step number 5 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5
DE= -4.31D-03 DEPred=-4.64D-03 R= 9.30D-01
TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.4270D+00 5.6854D-01
Trust test= 9.30D-01 RLast= 1.90D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.27356
R2 -0.01794 0.57440
R3 -0.08721 -0.01137 0.36292
R4 -0.01357 -0.00313 -0.00257 0.48218
A1 -0.00856 -0.01589 0.02326 0.01114 0.19734
A2 -0.05369 -0.01786 -0.04495 -0.00654 -0.00020
A3 -0.02865 0.01629 -0.00897 -0.00137 0.02470
A4 -0.00726 -0.00388 0.00368 0.00236 0.03420
A5 0.02128 0.01379 -0.01066 -0.00282 0.01056
A6 0.03219 0.03620 0.03278 -0.00252 0.08506
D1 -0.01134 -0.02185 -0.00078 -0.00101 -0.01616
D2 0.01191 0.00018 0.02777 0.01400 -0.00062
D3 0.02148 -0.00238 0.04237 0.01785 0.00247
D4 0.00956 -0.00256 0.01460 0.00385 0.00309
A2 A3 A4 A5 A6
A2 0.25252
A3 -0.00550 0.23704
A4 -0.00210 -0.00614 0.28144
A5 0.03580 -0.00833 -0.02404 0.27777
A6 -0.05063 -0.02678 -0.00981 -0.10500 0.30471
D1 -0.00533 0.04117 -0.02849 0.04262 -0.00481
D2 0.01264 0.01119 0.02323 -0.00332 0.00462
D3 0.00722 0.02194 0.02415 -0.00980 0.02267
D4 -0.00541 0.01074 0.00091 -0.00647 0.01805
D1 D2 D3 D4
D1 0.06658
D2 0.00966 0.04170
D3 0.01464 0.02688 0.05852
D4 0.00497 0.00639 0.01043 0.02525
ITU= 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.08966 0.11370 0.13806 0.19758 0.22442
Eigenvalues --- 0.39388 0.46314 0.48706 0.57922
RFO step: Lambda=-6.02778907D-03 EMin= 8.96630669D-02
Quartic linear search produced a step of -0.07492.
Iteration 1 RMS(Cart)= 0.05611355 RMS(Int)= 0.00255755
Iteration 2 RMS(Cart)= 0.00168421 RMS(Int)= 0.00117609
Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00117608
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117608
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.15241 -0.01852 0.00731 -0.10435 -0.09704 3.05537
R2 3.11705 -0.00318 -0.00018 -0.01021 -0.01039 3.10666
R3 3.13855 0.00020 0.00562 -0.04921 -0.04360 3.09495
R4 3.08336 0.00232 0.00067 -0.00223 -0.00156 3.08179
A1 1.48151 0.00216 0.00193 -0.03751 -0.03435 1.44716
A2 1.44563 -0.00485 0.00072 -0.01373 -0.01025 1.43538
A3 2.28807 0.00543 0.00519 -0.01462 -0.00888 2.27919
A4 2.55135 0.00771 0.00099 0.03773 0.03670 2.58805
A5 1.47513 -0.00893 -0.00410 -0.01019 -0.01548 1.45964
A6 1.39969 0.02003 0.00493 0.07926 0.08428 1.48397
D1 -1.21397 0.00912 -0.00426 0.12078 0.11805 -1.09592
D2 -1.36682 0.00671 0.00309 0.05607 0.05803 -1.30879
D3 1.24630 0.01018 0.00382 0.06515 0.06869 1.31499
D4 2.61311 0.00346 0.00072 0.00908 0.01066 2.62378
Item Value Threshold Converged?
Maximum Force 0.020032 0.000450 NO
RMS Force 0.009260 0.000300 NO
Maximum Displacement 0.118863 0.001800 NO
RMS Displacement 0.055795 0.001200 NO
Predicted change in Energy=-3.139765D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.499875 0.687792 -0.288176
2 9 0 -1.963496 0.157707 0.148825
3 9 0 -0.313656 0.891315 1.332485
4 9 0 -0.749662 -0.332704 -1.544565
5 9 0 0.962366 -0.026592 -0.182982
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.616832 0.000000
3 F 1.643971 2.158983 0.000000
4 F 1.637778 2.140436 3.156856 0.000000
5 F 1.630815 2.950379 2.183444 2.208767 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.002947 0.006629 0.389853
2 9 0 -0.114978 -1.456360 -0.289307
3 9 0 1.573289 -0.130937 -0.056465
4 9 0 -1.575750 0.091081 -0.059008
5 9 0 0.122678 1.484431 -0.288291
---------------------------------------------------------------------
Rotational constants (GHZ): 5.5661998 4.9120165 2.8491413
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 293.7576792483 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 6.23D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.996235 -0.002234 0.006395 0.086424 Ang= -9.95 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.448727601 A.U. after 12 cycles
NFock= 12 Conv=0.47D-08 -V/T= 2.0051
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.000887577 0.007014790 0.000903774
2 9 -0.009335575 -0.003272510 0.005423545
3 9 0.004129725 0.004629983 0.006385270
4 9 0.007236698 -0.004135341 -0.010834661
5 9 -0.002918425 -0.004236922 -0.001877927
-------------------------------------------------------------------
Cartesian Forces: Max 0.010834661 RMS 0.005622622
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.010989605 RMS 0.006493197
Search for a local minimum.
Step number 6 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4 5 6
DE= -1.67D-03 DEPred=-3.14D-03 R= 5.33D-01
TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 1.4270D+00 6.2654D-01
Trust test= 5.33D-01 RLast= 2.09D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.29796
R2 0.01782 0.58546
R3 -0.06052 0.01255 0.38309
R4 -0.02195 -0.00313 -0.00781 0.48156
A1 -0.03796 -0.01837 0.00343 0.00688 0.20455
A2 0.01132 -0.00431 -0.00293 -0.00292 -0.00859
A3 -0.08223 0.00693 -0.04344 -0.00373 0.02035
A4 0.01739 0.00028 0.01581 0.00266 0.03512
A5 0.02169 0.01531 -0.00269 0.00083 -0.00640
A6 -0.01356 0.02204 -0.00616 -0.00653 0.10109
D1 -0.03276 -0.03442 -0.01726 0.00172 -0.01589
D2 -0.02149 -0.00588 0.00613 0.01273 -0.00428
D3 0.00914 -0.00075 0.03417 0.01620 -0.00569
D4 0.03063 0.00513 0.02804 0.00347 -0.00141
A2 A3 A4 A5 A6
A2 0.27287
A3 -0.01118 0.23851
A4 0.00001 -0.00795 0.27904
A5 0.05373 -0.00811 -0.01884 0.29499
A6 -0.08118 -0.01789 -0.02045 -0.11899 0.32951
D1 -0.01947 0.05673 -0.03635 0.05266 0.00142
D2 0.00958 0.01245 0.02176 -0.00135 0.00873
D3 0.01563 0.01532 0.02493 -0.00302 0.01279
D4 0.00605 0.00287 0.00317 -0.00167 0.00406
D1 D2 D3 D4
D1 0.08048
D2 0.02004 0.04278
D3 0.01764 0.02300 0.05460
D4 -0.00240 0.00143 0.01039 0.03017
ITU= 1 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.08068 0.11651 0.13309 0.19012 0.33558
Eigenvalues --- 0.41404 0.48336 0.50546 0.58841
RFO step: Lambda=-7.68342302D-04 EMin= 8.06780893D-02
Quartic linear search produced a step of -0.30884.
Iteration 1 RMS(Cart)= 0.02551709 RMS(Int)= 0.00066492
Iteration 2 RMS(Cart)= 0.00047789 RMS(Int)= 0.00052170
Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00052170
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.05537 0.01099 0.02997 -0.00652 0.02345 3.07882
R2 3.10666 0.00734 0.00321 0.00765 0.01086 3.11752
R3 3.09495 0.00978 0.01346 0.00721 0.02068 3.11563
R4 3.08179 -0.00088 0.00048 -0.00145 -0.00097 3.08082
A1 1.44716 -0.00181 0.01061 -0.00372 0.00636 1.45352
A2 1.43538 0.00675 0.00317 0.01540 0.01743 1.45281
A3 2.27919 -0.00850 0.00274 -0.02773 -0.02537 2.25382
A4 2.58805 0.00370 -0.01133 0.03363 0.02265 2.61070
A5 1.45964 0.00285 0.00478 -0.00241 0.00333 1.46297
A6 1.48397 -0.00931 -0.02603 0.00398 -0.02161 1.46236
D1 -1.09592 -0.00523 -0.03646 0.01200 -0.02526 -1.12117
D2 -1.30879 -0.00308 -0.01792 -0.00230 -0.01984 -1.32863
D3 1.31499 0.00335 -0.02122 0.03317 0.01217 1.32716
D4 2.62378 0.00644 -0.00329 0.03547 0.03201 2.65579
Item Value Threshold Converged?
Maximum Force 0.010990 0.000450 NO
RMS Force 0.006493 0.000300 NO
Maximum Displacement 0.041275 0.001800 NO
RMS Displacement 0.025750 0.001200 NO
Predicted change in Energy=-7.976887D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.504138 0.691700 -0.285536
2 9 0 -1.970788 0.141858 0.162829
3 9 0 -0.305533 0.913157 1.337142
4 9 0 -0.730200 -0.323531 -1.564786
5 9 0 0.946337 -0.045666 -0.184061
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.629240 0.000000
3 F 1.649719 2.178758 0.000000
4 F 1.648720 2.177223 3.182911 0.000000
5 F 1.630302 2.943658 2.191023 2.189608 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000015 0.002792 0.392013
2 9 0 -0.000769 -1.468509 -0.307770
3 9 0 1.591962 -0.006030 -0.040651
4 9 0 -1.590949 -0.005575 -0.040469
5 9 0 -0.000271 1.475149 -0.308022
---------------------------------------------------------------------
Rotational constants (GHZ): 5.5605248 4.8219069 2.8304723
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.4485886800 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 6.17D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999297 0.000516 -0.000813 -0.037485 Ang= 4.30 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.449872632 A.U. after 10 cycles
NFock= 10 Conv=0.88D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.001206909 -0.000051810 0.000475673
2 9 0.000543046 -0.002125088 0.001022079
3 9 0.002237011 0.003838178 0.002785629
4 9 0.001024086 0.000236174 -0.005641430
5 9 -0.002597234 -0.001897454 0.001358049
-------------------------------------------------------------------
Cartesian Forces: Max 0.005641430 RMS 0.002311669
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.007674584 RMS 0.003298846
Search for a local minimum.
Step number 7 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4 5 6 7
DE= -1.15D-03 DEPred=-7.98D-04 R= 1.44D+00
TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 1.4270D+00 2.1798D-01
Trust test= 1.44D+00 RLast= 7.27D-02 DXMaxT set to 8.49D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.33997
R2 0.01155 0.56806
R3 -0.04764 -0.01081 0.36965
R4 -0.00954 0.00292 0.00303 0.48196
A1 -0.04453 -0.02599 0.00438 0.00649 0.21830
A2 0.01192 -0.01239 -0.02545 0.00231 -0.02727
A3 -0.03082 0.05121 0.01892 -0.00942 0.02136
A4 -0.01873 -0.04505 -0.03630 0.01081 0.04009
A5 0.03379 0.01884 0.00257 0.00553 -0.02195
A6 -0.02466 0.02041 0.00058 -0.01310 0.12786
D1 -0.04562 -0.02872 -0.01278 -0.00440 -0.00690
D2 -0.00787 -0.00373 0.01918 0.01474 -0.00147
D3 0.01971 -0.00550 0.03805 0.01967 -0.00260
D4 0.02758 -0.00176 0.01887 0.00493 -0.00112
A2 A3 A4 A5 A6
A2 0.28184
A3 0.02548 0.16811
A4 -0.04415 0.06844 0.20390
A5 0.07345 0.00796 -0.03236 0.29998
A6 -0.10951 -0.04945 0.01434 -0.13293 0.36015
D1 -0.02335 0.02458 -0.00658 0.04570 0.01212
D2 0.00933 0.01401 0.02725 -0.00289 0.01269
D3 0.00806 0.02999 0.01662 -0.00140 0.01665
D4 -0.00126 0.01598 -0.01063 0.00148 0.00396
D1 D2 D3 D4
D1 0.08567
D2 0.01699 0.04668
D3 0.01753 0.02911 0.05917
D4 0.00054 0.00365 0.00884 0.02641
ITU= 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.03228 0.11710 0.12268 0.20787 0.31191
Eigenvalues --- 0.39914 0.48404 0.57070 0.59364
RFO step: Lambda=-3.54624132D-03 EMin= 3.22774788D-02
Quartic linear search produced a step of 0.93050.
Iteration 1 RMS(Cart)= 0.14810258 RMS(Int)= 0.01156010
Iteration 2 RMS(Cart)= 0.00846366 RMS(Int)= 0.00558921
Iteration 3 RMS(Cart)= 0.00006857 RMS(Int)= 0.00558848
Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00558848
Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00558848
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.07882 0.00051 0.02182 -0.04514 -0.02332 3.05549
R2 3.11752 0.00352 0.01011 0.03224 0.04235 3.15987
R3 3.11563 0.00409 0.01924 0.00673 0.02597 3.14160
R4 3.08082 -0.00137 -0.00090 -0.01364 -0.01454 3.06628
A1 1.45352 0.00085 0.00591 0.01368 0.02286 1.47638
A2 1.45281 0.00097 0.01622 0.02220 0.03829 1.49110
A3 2.25382 -0.00767 -0.02361 -0.17296 -0.20202 2.05180
A4 2.61070 0.00396 0.02107 0.13330 0.15280 2.76350
A5 1.46297 -0.00121 0.00310 0.00265 0.01946 1.48243
A6 1.46236 -0.00101 -0.02011 -0.01016 -0.01857 1.44379
D1 -1.12117 0.00002 -0.02350 0.05386 0.02531 -1.09587
D2 -1.32863 -0.00249 -0.01846 -0.07449 -0.08857 -1.41720
D3 1.32716 0.00283 0.01133 0.07505 0.08581 1.41297
D4 2.65579 0.00531 0.02979 0.14954 0.17438 2.83017
Item Value Threshold Converged?
Maximum Force 0.007675 0.000450 NO
RMS Force 0.003299 0.000300 NO
Maximum Displacement 0.262130 0.001800 NO
RMS Displacement 0.150106 0.001200 NO
Predicted change in Energy=-1.729572D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.516366 0.700263 -0.285929
2 9 0 -1.895606 0.017976 0.210597
3 9 0 -0.292161 1.051871 1.333368
4 9 0 -0.706599 -0.224594 -1.654224
5 9 0 0.846410 -0.167997 -0.138224
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.616897 0.000000
3 F 1.672129 2.213728 0.000000
4 F 1.662463 2.224890 3.275184 0.000000
5 F 1.622606 2.770363 2.224860 2.171013 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.002631 -0.007943 0.398826
2 9 0 0.067906 -1.388477 -0.440352
3 9 0 1.642459 0.076964 0.082962
4 9 0 -1.630177 -0.052038 0.089345
5 9 0 -0.084866 1.377671 -0.440978
---------------------------------------------------------------------
Rotational constants (GHZ): 5.9044731 4.4058815 2.8909382
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 291.6951781979 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 4.93D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999729 -0.000066 -0.001366 -0.023243 Ang= -2.67 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.454159473 A.U. after 12 cycles
NFock= 12 Conv=0.70D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.005576189 -0.009001719 0.004276864
2 9 0.005824721 -0.002148017 -0.001797272
3 9 0.000261830 0.003127152 -0.005101199
4 9 -0.006873085 0.005120476 -0.004591946
5 9 -0.004789654 0.002902108 0.007213553
-------------------------------------------------------------------
Cartesian Forces: Max 0.009001719 RMS 0.005072808
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.012102807 RMS 0.006243922
Search for a local minimum.
Step number 8 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5 6 7 8
DE= -4.29D-03 DEPred=-1.73D-03 R= 2.48D+00
TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 1.4270D+00 1.0233D+00
Trust test= 2.48D+00 RLast= 3.41D-01 DXMaxT set to 1.02D+00
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.34197
R2 0.01686 0.54538
R3 -0.01815 0.00671 0.36178
R4 0.00126 -0.00463 0.00393 0.47172
A1 -0.04015 -0.02308 -0.01095 0.00831 0.21310
A2 0.01055 -0.00447 -0.01353 0.00501 -0.02993
A3 -0.02299 0.06077 0.00539 -0.02590 0.02793
A4 0.01211 -0.01680 -0.06761 0.01790 0.00994
A5 0.03062 0.00723 0.04725 0.01592 -0.01510
A6 0.00785 0.06789 -0.06568 -0.00665 0.09038
D1 -0.04428 -0.02482 -0.03237 -0.01107 -0.00319
D2 0.01594 0.01155 0.00440 0.01112 -0.01387
D3 0.04518 0.01981 0.01673 0.01905 -0.01880
D4 0.02925 0.00826 0.01233 0.00793 -0.00493
A2 A3 A4 A5 A6
A2 0.29010
A3 0.01828 0.10514
A4 -0.02463 0.07325 0.12574
A5 0.08094 0.04384 0.01816 0.26463
A6 -0.09917 -0.07060 -0.11009 -0.04408 0.15871
D1 -0.03179 0.00739 -0.02874 0.04646 -0.01610
D2 0.01890 -0.00674 -0.00443 0.03772 -0.04747
D3 0.01751 0.00498 -0.02802 0.04914 -0.06985
D4 -0.00139 0.01173 -0.02359 0.01142 -0.02238
D1 D2 D3 D4
D1 0.08418
D2 -0.00477 0.02699
D3 -0.00687 0.00279 0.02218
D4 -0.00209 -0.00299 -0.00182 0.02238
ITU= 1 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- -0.09567 0.00406 0.10624 0.16422 0.31980
Eigenvalues --- 0.38139 0.46373 0.49789 0.56104
RFO step: Lambda=-9.80858283D-02 EMin=-9.56743463D-02
I= 1 Eig= -9.57D-02 Dot1= 9.17D-03
I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F
Mixed 1 eigenvectors in step. Raw Step.Grad= 9.17D-03.
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.44D-03.
Skip linear search -- no minimum in search direction.
Iteration 1 RMS(Cart)= 0.13040760 RMS(Int)= 0.05170126
Iteration 2 RMS(Cart)= 0.05128880 RMS(Int)= 0.00957833
Iteration 3 RMS(Cart)= 0.00189873 RMS(Int)= 0.00905249
Iteration 4 RMS(Cart)= 0.00004650 RMS(Int)= 0.00905229
Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00905229
Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00905229
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.05549 -0.00461 0.00000 -0.03587 -0.03587 3.01962
R2 3.15987 -0.00425 0.00000 -0.03735 -0.03735 3.12252
R3 3.14160 0.00172 0.00000 0.08817 0.08817 3.22977
R4 3.06628 -0.00492 0.00000 -0.01217 -0.01217 3.05411
A1 1.47638 0.00499 0.00000 -0.05436 -0.03752 1.43886
A2 1.49110 -0.00334 0.00000 0.12115 0.12743 1.61853
A3 2.05180 -0.00801 0.00000 0.04001 0.03990 2.09170
A4 2.76350 0.00772 0.00000 0.24806 0.23623 2.99973
A5 1.48243 -0.00848 0.00000 -0.11287 -0.12653 1.35590
A6 1.44379 0.01210 0.00000 0.30778 0.28919 1.73298
D1 -1.09587 0.00509 0.00000 0.16083 0.16492 -0.93094
D2 -1.41720 -0.00247 0.00000 0.12998 0.13069 -1.28651
D3 1.41297 0.00451 0.00000 0.29946 0.30801 1.72098
D4 2.83017 0.00698 0.00000 0.16948 0.17732 3.00749
Item Value Threshold Converged?
Maximum Force 0.012103 0.000450 NO
RMS Force 0.006244 0.000300 NO
Maximum Displacement 0.373962 0.001800 NO
RMS Displacement 0.174538 0.001200 NO
Predicted change in Energy=-2.562369D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.511582 0.579193 -0.309867
2 9 0 -1.876791 0.012689 0.297269
3 9 0 -0.271485 1.061539 1.252186
4 9 0 -0.794905 -0.141114 -1.833668
5 9 0 0.890440 -0.134789 0.059668
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.597916 0.000000
3 F 1.652366 2.142186 0.000000
4 F 1.709118 2.394791 3.353034 0.000000
5 F 1.616166 2.781325 2.050212 2.534789 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.079178 0.016112 0.305609
2 9 0 -0.069066 -1.387017 -0.458893
3 9 0 1.559083 -0.194216 0.258964
4 9 0 -1.767382 0.201283 0.113863
5 9 0 0.418126 1.351306 -0.457239
---------------------------------------------------------------------
Rotational constants (GHZ): 5.9308423 4.1556333 2.7787568
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 289.4586635243 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 5.46D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.994807 0.001475 0.039804 0.093664 Ang= 11.68 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.427831532 A.U. after 14 cycles
NFock= 14 Conv=0.59D-08 -V/T= 2.0051
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.010821707 0.069320690 0.008130345
2 9 -0.003053247 -0.029945976 -0.018806364
3 9 -0.011131519 0.022351999 0.024660696
4 9 0.007703256 -0.020298961 0.026443752
5 9 -0.004340198 -0.041427753 -0.040428430
-------------------------------------------------------------------
Cartesian Forces: Max 0.069320690 RMS 0.028308090
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.066605324 RMS 0.031638999
Search for a local minimum.
Step number 9 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5 6 7 9
8
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.33751
R2 0.02683 0.55670
R3 -0.01825 0.00035 0.37476
R4 0.00819 -0.00064 0.00387 0.47296
A1 -0.03099 -0.01869 0.00276 0.01318 0.24827
A2 0.00149 -0.00916 -0.02565 -0.00008 -0.06442
A3 -0.02162 0.05382 0.01190 -0.02966 0.02700
A4 0.00450 -0.03334 -0.05823 0.01162 -0.00139
A5 0.02282 0.02903 0.01335 0.02193 -0.05630
A6 -0.00799 0.03124 -0.02698 -0.01409 0.11153
D1 -0.04109 -0.02868 -0.03127 -0.01544 -0.00918
D2 0.00661 -0.01182 0.01648 0.00328 -0.01779
D3 0.03061 -0.01183 0.03389 0.00817 -0.02610
D4 0.02400 0.00000 0.01741 0.00489 -0.00831
A2 A3 A4 A5 A6
A2 0.32498
A3 0.01963 0.10641
A4 -0.01440 0.08264 0.15752
A5 0.11889 0.03251 -0.00076 0.36455
A6 -0.11727 -0.04227 -0.05682 -0.15107 0.30539
D1 -0.02964 0.00327 -0.01749 0.04618 0.00147
D2 0.02683 0.00790 0.02128 0.00581 0.01392
D3 0.02871 0.02506 0.01230 0.00065 0.01856
D4 0.00188 0.01716 -0.00898 -0.00516 0.00463
D1 D2 D3 D4
D1 0.08715
D2 0.00037 0.05935
D3 0.00477 0.04845 0.08876
D4 0.00440 0.01032 0.01910 0.03000
ITU= 0 1 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.88969.
Iteration 1 RMS(Cart)= 0.12327720 RMS(Int)= 0.03531165
Iteration 2 RMS(Cart)= 0.03451633 RMS(Int)= 0.00220806
Iteration 3 RMS(Cart)= 0.00126541 RMS(Int)= 0.00088053
Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00088053
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088053
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.01962 0.00608 0.03191 0.00000 0.03191 3.05154
R2 3.12252 0.02822 0.03323 0.00000 0.03323 3.15575
R3 3.22977 -0.01630 -0.07844 0.00000 -0.07844 3.15133
R4 3.05411 0.00529 0.01083 0.00000 0.01083 3.06494
A1 1.43886 -0.00615 0.03338 0.00000 0.03166 1.47053
A2 1.61853 -0.00141 -0.11337 0.00000 -0.11388 1.50464
A3 2.09170 -0.02944 -0.03550 0.00000 -0.03614 2.05556
A4 2.99973 -0.01257 -0.21017 0.00000 -0.20930 2.79044
A5 1.35590 0.05629 0.11257 0.00000 0.11371 1.46961
A6 1.73298 -0.06661 -0.25729 0.00000 -0.25567 1.47732
D1 -0.93094 0.00129 -0.14673 0.00000 -0.14774 -1.07868
D2 -1.28651 -0.04138 -0.11627 0.00000 -0.11630 -1.40281
D3 1.72098 -0.04939 -0.27403 0.00000 -0.27493 1.44606
D4 3.00749 -0.00802 -0.15776 0.00000 -0.15862 2.84887
Item Value Threshold Converged?
Maximum Force 0.066605 0.000450 NO
RMS Force 0.031639 0.000300 NO
Maximum Displacement 0.329533 0.001800 NO
RMS Displacement 0.154128 0.001200 NO
Predicted change in Energy=-2.738917D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.515006 0.688014 -0.289184
2 9 0 -1.892147 0.016647 0.221051
3 9 0 -0.291784 1.054574 1.324674
4 9 0 -0.717836 -0.215233 -1.676240
5 9 0 0.852451 -0.166484 -0.114713
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.614803 0.000000
3 F 1.669949 2.203733 0.000000
4 F 1.667609 2.243321 3.286247 0.000000
5 F 1.621896 2.771118 2.207282 2.215072 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.007492 -0.006644 0.390162
2 9 0 0.049598 -1.386749 -0.446283
3 9 0 1.637172 0.039055 0.104287
4 9 0 -1.648456 -0.023858 0.093746
5 9 0 -0.024996 1.383365 -0.445371
---------------------------------------------------------------------
Rotational constants (GHZ): 5.8955545 4.3794775 2.8789549
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 291.3368673324 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 4.96D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Lowest energy guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999920 -0.000740 0.004561 0.011777 Ang= -1.45 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.996007 -0.002303 -0.035219 -0.082000 Ang= -10.24 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.454640105 A.U. after 11 cycles
NFock= 11 Conv=0.24D-08 -V/T= 2.0053
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.005650243 -0.000889233 0.004820999
2 9 0.005500313 -0.005234242 -0.004534012
3 9 -0.000050447 0.004513336 -0.002269594
4 9 -0.002983758 0.002861603 0.001900667
5 9 -0.008116351 -0.001251463 0.000081940
-------------------------------------------------------------------
Cartesian Forces: Max 0.008116351 RMS 0.004064825
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.014239278 RMS 0.005325419
Search for a local minimum.
Step number 10 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5 6 7 9
8 10
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.26956
R2 -0.02013 0.49323
R3 -0.08608 -0.04799 0.32031
R4 -0.02484 -0.04159 -0.02016 0.45208
A1 0.03696 0.04659 0.06305 0.04903 0.16548
A2 -0.10456 -0.08734 -0.12109 -0.04711 0.03950
A3 -0.07456 0.01299 -0.01868 -0.04311 0.06436
A4 -0.00662 -0.03173 -0.05374 0.02408 0.01082
A5 -0.03681 -0.00759 -0.04711 -0.00938 -0.00511
A6 0.09339 0.10778 0.09181 0.05593 0.01608
D1 -0.00083 0.00535 0.01764 0.01343 -0.04688
D2 -0.02732 -0.04132 -0.00907 -0.00658 0.01474
D3 -0.00955 -0.04622 0.00594 -0.00051 0.01979
D4 0.01777 -0.00489 0.01500 0.00607 0.00505
A2 A3 A4 A5 A6
A2 0.17625
A3 -0.04112 0.10215
A4 -0.03523 0.09955 0.15812
A5 0.03730 -0.01305 -0.02484 0.32520
A6 0.02213 0.05992 -0.01575 -0.09770 0.23246
D1 0.02521 0.04597 -0.00975 0.06340 -0.03453
D2 -0.01386 0.00111 0.02555 -0.00588 0.05955
D3 -0.02752 0.01958 0.01481 -0.02314 0.08406
D4 -0.01366 0.01847 -0.01073 -0.01726 0.02451
D1 D2 D3 D4
D1 0.06338
D2 0.02879 0.03733
D3 0.03824 0.02074 0.05363
D4 0.00945 0.00463 0.01167 0.02826
ITU= 0 0 1 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- -0.17442 0.00225 0.11433 0.16526 0.27073
Eigenvalues --- 0.37401 0.43027 0.50951 0.57313
RFO step: Lambda=-1.75694638D-01 EMin=-1.74423921D-01
I= 1 Eig= -1.74D-01 Dot1= -8.95D-03
I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F
Mixed 1 eigenvectors in step. Raw Step.Grad= 8.95D-03.
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.49D-03.
Quartic linear search produced a step of -0.03330.
Iteration 1 RMS(Cart)= 0.19402979 RMS(Int)= 0.01635510
Iteration 2 RMS(Cart)= 0.01569032 RMS(Int)= 0.00502337
Iteration 3 RMS(Cart)= 0.00010855 RMS(Int)= 0.00502277
Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00502277
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.05154 -0.00395 0.00013 -0.19786 -0.19773 2.85380
R2 3.15575 -0.00121 0.00014 -0.10723 -0.10709 3.04866
R3 3.15133 -0.00277 -0.00032 -0.17469 -0.17502 2.97631
R4 3.06494 -0.00618 0.00004 -0.08901 -0.08896 2.97598
A1 1.47053 0.00392 0.00019 0.16855 0.17335 1.64387
A2 1.50464 -0.00338 -0.00045 -0.22834 -0.21497 1.28967
A3 2.05556 -0.01424 -0.00013 -0.19875 -0.19661 1.85895
A4 2.79044 0.00375 -0.00090 0.05674 0.05128 2.84172
A5 1.46961 -0.00050 0.00043 -0.09255 -0.09879 1.37082
A6 1.47732 -0.00046 -0.00112 0.14756 0.14222 1.61954
D1 -1.07868 0.00345 -0.00057 0.24827 0.25113 -0.82755
D2 -1.40281 -0.00696 -0.00048 -0.18042 -0.18561 -1.58842
D3 1.44606 -0.00182 -0.00110 -0.14870 -0.15411 1.29195
D4 2.84887 0.00514 -0.00062 0.03171 0.03150 2.88036
Item Value Threshold Converged?
Maximum Force 0.014239 0.000450 NO
RMS Force 0.005325 0.000300 NO
Maximum Displacement 0.312990 0.001800 NO
RMS Displacement 0.204279 0.001200 NO
Predicted change in Energy=-3.981791D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.509692 0.702905 -0.285971
2 9 0 -1.728070 -0.121481 0.055424
3 9 0 -0.208327 1.107832 1.246310
4 9 0 -0.861279 -0.115769 -1.584727
5 9 0 0.743046 -0.195968 0.034552
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.510168 0.000000
3 F 1.613280 2.288895 0.000000
4 F 1.574994 1.855115 3.152509 0.000000
5 F 1.574820 2.472327 2.018257 2.280866 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.005292 -0.022669 0.400357
2 9 0 -0.538067 -1.059925 -0.553304
3 9 0 1.547147 -0.419936 0.140482
4 9 0 -1.513328 0.334948 0.184700
5 9 0 0.494841 1.185213 -0.483624
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2267115 4.3740130 3.3103158
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 307.2587830906 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.45D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.985332 -0.022679 -0.011546 0.168738 Ang= -19.65 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.409500559 A.U. after 12 cycles
NFock= 12 Conv=0.89D-08 -V/T= 2.0043
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.038039691 0.046960304 -0.008119145
2 9 -0.084289410 -0.021064121 0.117023155
3 9 -0.027633174 0.028443702 0.043843009
4 9 0.051275132 -0.018591941 -0.118588018
5 9 0.022607761 -0.035747944 -0.034159002
-------------------------------------------------------------------
Cartesian Forces: Max 0.118588018 RMS 0.056832888
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.105957695 RMS 0.066518831
Search for a local minimum.
Step number 11 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5 6 7 9
8 11 10
The second derivative matrix:
R1 R2 R3 R4 A1
R1 1.44054
R2 0.05028 0.50145
R3 0.67601 0.01072 0.82343
R4 -0.05405 -0.03194 -0.02691 0.46807
A1 0.61101 0.02947 0.39960 -0.02159 0.62507
A2 -0.43240 -0.04307 -0.29715 0.02421 -0.31124
A3 -0.29343 0.03136 -0.14478 -0.00744 -0.13583
A4 0.00497 -0.01621 -0.03881 0.03763 -0.02170
A5 -0.19038 0.02037 -0.12338 0.03239 -0.18989
A6 0.51993 0.07149 0.33337 -0.01589 0.40971
D1 -0.39506 -0.01482 -0.23553 0.02735 -0.25168
D2 -0.17958 -0.02020 -0.08830 0.02853 -0.15522
D3 -0.03655 -0.01352 0.01207 0.03625 -0.10449
D4 0.14303 0.00668 0.10037 0.00771 0.05073
A2 A3 A4 A5 A6
A2 0.46378
A3 0.11342 0.20032
A4 -0.00217 0.11107 0.16725
A5 0.19160 0.05298 0.00158 0.42947
A6 -0.28723 -0.11894 -0.04518 -0.25337 0.57789
D1 0.14677 0.11275 -0.00613 0.14092 -0.18193
D2 0.12911 0.07951 0.04354 0.07183 -0.09455
D3 0.09806 0.07796 0.03913 0.05565 -0.03824
D4 -0.03105 -0.00156 -0.00440 -0.01618 0.05630
D1 D2 D3 D4
D1 0.21022
D2 0.08531 0.10866
D3 0.05822 0.08396 0.12531
D4 -0.02709 -0.00349 0.02014 0.04484
ITU= 0 0 0 1 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.89076.
Iteration 1 RMS(Cart)= 0.17818859 RMS(Int)= 0.02027221
Iteration 2 RMS(Cart)= 0.01447500 RMS(Int)= 0.00056561
Iteration 3 RMS(Cart)= 0.00017044 RMS(Int)= 0.00048879
Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00048879
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.85380 0.10596 0.17613 0.00000 0.17613 3.02994
R2 3.04866 0.04362 0.09539 0.00000 0.09539 3.14405
R3 2.97631 0.09601 0.15590 0.00000 0.15590 3.13221
R4 2.97598 0.03143 0.07924 0.00000 0.07924 3.05522
A1 1.64387 -0.06528 -0.15441 0.00000 -0.15485 1.48902
A2 1.28967 0.09569 0.19149 0.00000 0.19013 1.47981
A3 1.85895 0.00737 0.17513 0.00000 0.17494 2.03390
A4 2.84172 0.03848 -0.04568 0.00000 -0.04534 2.79638
A5 1.37082 0.09526 0.08800 0.00000 0.08871 1.45953
A6 1.61954 -0.07364 -0.12668 0.00000 -0.12642 1.49312
D1 -0.82755 -0.00472 -0.22370 0.00000 -0.22414 -1.05169
D2 -1.58842 0.04285 0.16533 0.00000 0.16582 -1.42260
D3 1.29195 0.07793 0.13728 0.00000 0.13765 1.42960
D4 2.88036 0.03508 -0.02806 0.00000 -0.02817 2.85220
Item Value Threshold Converged?
Maximum Force 0.105958 0.000450 NO
RMS Force 0.066519 0.000300 NO
Maximum Displacement 0.278189 0.001800 NO
RMS Displacement 0.181715 0.001200 NO
Predicted change in Energy=-8.878416D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.513290 0.690198 -0.288735
2 9 0 -1.875282 0.001194 0.202242
3 9 0 -0.282570 1.061744 1.316511
4 9 0 -0.734673 -0.204375 -1.666417
5 9 0 0.841493 -0.171243 -0.098014
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.603373 0.000000
3 F 1.663759 2.214293 0.000000
4 F 1.657492 2.198894 3.271898 0.000000
5 F 1.616754 2.738750 2.187386 2.223800 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.005562 -0.006145 0.391772
2 9 0 -0.051776 -1.365472 -0.457287
3 9 0 1.633631 -0.046007 0.109730
4 9 0 -1.636805 0.051613 0.103686
5 9 0 0.064838 1.370791 -0.452612
---------------------------------------------------------------------
Rotational constants (GHZ): 5.9868792 4.3971479 2.9221600
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.9053812150 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 4.76D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Lowest energy guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999586 -0.001175 -0.001247 0.028730 Ang= -3.30 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.989811 0.021621 0.009856 -0.140390 Ang= 16.37 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.455119008 A.U. after 10 cycles
NFock= 10 Conv=0.78D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.007371370 0.002106902 0.003094317
2 9 0.000131120 -0.004795764 0.003689206
3 9 -0.003084148 0.005908192 0.001645711
4 9 0.001481227 0.000649602 -0.005071184
5 9 -0.005899568 -0.003868932 -0.003358050
-------------------------------------------------------------------
Cartesian Forces: Max 0.007371370 RMS 0.004012379
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.012513628 RMS 0.005544046
Search for a local minimum.
Step number 12 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5 6 7 9
8 11 10 12
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.23499
R2 0.04737 0.48954
R3 -0.09145 0.01317 0.31952
R4 0.02787 -0.03463 0.01773 0.45665
A1 -0.08297 0.04338 -0.03324 0.04049 0.18488
A2 0.00623 -0.05535 -0.03470 -0.02465 -0.00827
A3 -0.02835 0.04189 0.00198 -0.03528 0.02083
A4 -0.00913 -0.01953 -0.06419 0.02540 -0.01134
A5 0.10735 0.00917 0.07816 0.01549 0.03208
A6 -0.05553 0.08145 -0.05146 0.01760 0.04737
D1 0.01361 -0.01662 0.01577 -0.00714 -0.00029
D2 0.00315 -0.02910 0.01598 0.00096 -0.02083
D3 0.00612 -0.03079 0.01931 0.00811 -0.03556
D4 0.00296 -0.00169 0.00332 0.00715 -0.01473
A2 A3 A4 A5 A6
A2 0.23793
A3 -0.00041 0.10041
A4 -0.02360 0.09362 0.15454
A5 0.02969 0.02333 -0.01128 0.27734
A6 -0.04090 -0.02649 -0.05097 -0.04291 0.23444
D1 -0.02245 0.02198 -0.01194 0.01376 0.01656
D2 0.02638 0.01641 0.03103 0.00743 0.01140
D3 0.02889 0.03726 0.01999 0.00662 0.01036
D4 0.00251 0.02085 -0.01104 -0.00081 -0.00104
D1 D2 D3 D4
D1 0.05592
D2 0.01435 0.06656
D3 0.02758 0.05698 0.09523
D4 0.01323 0.01164 0.01704 0.02661
ITU= 0 0 0 0 1 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- -0.01481 0.00438 0.10044 0.18204 0.21914
Eigenvalues --- 0.38163 0.40591 0.46094 0.54276
RFO step: Lambda=-2.45680242D-02 EMin=-1.48115127D-02
Quartic linear search produced a step of -0.02961.
Iteration 1 RMS(Cart)= 0.18642216 RMS(Int)= 0.16319943
Iteration 2 RMS(Cart)= 0.00428465 RMS(Int)= 0.16074643
Iteration 3 RMS(Cart)= 0.00409861 RMS(Int)= 0.15841302
Iteration 4 RMS(Cart)= 0.00392766 RMS(Int)= 0.15618911
Iteration 5 RMS(Cart)= 0.00376967 RMS(Int)= 0.15406604
Iteration 6 RMS(Cart)= 0.00362060 RMS(Int)= 0.15203773
Iteration 7 RMS(Cart)= 0.00346909 RMS(Int)= 0.15010520
Iteration 8 RMS(Cart)= 0.00332819 RMS(Int)= 0.14826125
Iteration 9 RMS(Cart)= 0.00319681 RMS(Int)= 0.14649946
Iteration 10 RMS(Cart)= 0.00307398 RMS(Int)= 0.14481407
Iteration 11 RMS(Cart)= 0.00295889 RMS(Int)= 0.14319991
Iteration 12 RMS(Cart)= 0.00285082 RMS(Int)= 0.14165229
Iteration 13 RMS(Cart)= 0.00274914 RMS(Int)= 0.14016698
Iteration 14 RMS(Cart)= 0.00265329 RMS(Int)= 0.13874010
Iteration 15 RMS(Cart)= 0.00256279 RMS(Int)= 0.13736814
Iteration 16 RMS(Cart)= 0.00247719 RMS(Int)= 0.13604788
Iteration 17 RMS(Cart)= 0.00239611 RMS(Int)= 0.13477637
Iteration 18 RMS(Cart)= 0.00231919 RMS(Int)= 0.13355088
Iteration 19 RMS(Cart)= 0.00224613 RMS(Int)= 0.13236893
Iteration 20 RMS(Cart)= 0.00217663 RMS(Int)= 0.13122821
Iteration 21 RMS(Cart)= 0.00211043 RMS(Int)= 0.13012657
Iteration 22 RMS(Cart)= 0.00204731 RMS(Int)= 0.12906206
Iteration 23 RMS(Cart)= 0.00198705 RMS(Int)= 0.12803283
Iteration 24 RMS(Cart)= 0.00192944 RMS(Int)= 0.12703718
Iteration 25 RMS(Cart)= 0.00187432 RMS(Int)= 0.12607354
Iteration 26 RMS(Cart)= 0.00182150 RMS(Int)= 0.12514043
Iteration 27 RMS(Cart)= 0.00177085 RMS(Int)= 0.12423649
Iteration 28 RMS(Cart)= 0.00172221 RMS(Int)= 0.12336043
Iteration 29 RMS(Cart)= 0.00167545 RMS(Int)= 0.12251106
Iteration 30 RMS(Cart)= 0.00163045 RMS(Int)= 0.12168729
Iteration 31 RMS(Cart)= 0.00158707 RMS(Int)= 0.12088806
Iteration 32 RMS(Cart)= 0.00154522 RMS(Int)= 0.12011243
Iteration 33 RMS(Cart)= 0.00150476 RMS(Int)= 0.11935951
Iteration 34 RMS(Cart)= 0.00146559 RMS(Int)= 0.11862845
Iteration 35 RMS(Cart)= 0.00142761 RMS(Int)= 0.11791852
Iteration 36 RMS(Cart)= 0.00138902 RMS(Int)= 0.11722989
Iteration 37 RMS(Cart)= 0.00135123 RMS(Int)= 0.11656201
Iteration 38 RMS(Cart)= 0.00131457 RMS(Int)= 0.11591415
Iteration 39 RMS(Cart)= 0.00127884 RMS(Int)= 0.11528568
Iteration 40 RMS(Cart)= 0.00124380 RMS(Int)= 0.11467609
Iteration 41 RMS(Cart)= 0.00120916 RMS(Int)= 0.11408502
Iteration 42 RMS(Cart)= 0.00117446 RMS(Int)= 0.11351227
Iteration 43 RMS(Cart)= 0.00113900 RMS(Int)= 0.11295796
Iteration 44 RMS(Cart)= 0.00110135 RMS(Int)= 0.11242264
Iteration 45 RMS(Cart)= 0.00105795 RMS(Int)= 0.11190752
Iteration 46 RMS(Cart)= 0.00099320 RMS(Int)= 0.84335899
Iteration 47 RMS(Cart)= 0.10766001 RMS(Int)= 0.81315581
Iteration 48 RMS(Cart)= 0.04432555 RMS(Int)= 0.75896158
Iteration 49 RMS(Cart)= 0.01606621 RMS(Int)= 0.71509039
Iteration 50 RMS(Cart)= 0.00434688 RMS(Int)= 0.67180227
Iteration 51 RMS(Cart)= 0.00453486 RMS(Int)= 0.62589558
Iteration 52 RMS(Cart)= 0.00461848 RMS(Int)= 0.57763895
Iteration 53 RMS(Cart)= 0.00487145 RMS(Int)= 0.52819367
Iteration 54 RMS(Cart)= 0.00516501 RMS(Int)= 0.47815222
Iteration 55 RMS(Cart)= 0.00543013 RMS(Int)= 0.42780573
Iteration 56 RMS(Cart)= 0.00562570 RMS(Int)= 0.37704754
Iteration 57 RMS(Cart)= 0.00562508 RMS(Int)= 0.32700886
Iteration 58 RMS(Cart)= 0.00574759 RMS(Int)= 0.27897984
Iteration 59 RMS(Cart)= 0.00625416 RMS(Int)= 0.23584037
Iteration 60 RMS(Cart)= 0.00520667 RMS(Int)= 0.20948153
Iteration 61 RMS(Cart)= 0.00184418 RMS(Int)= 0.20279824
Iteration 62 RMS(Cart)= 0.00130910 RMS(Int)= 0.19824242
Iteration 63 RMS(Cart)= 0.00116768 RMS(Int)= 0.19421547
Iteration 64 RMS(Cart)= 0.00110919 RMS(Int)= 0.19039682
Iteration 65 RMS(Cart)= 0.00108133 RMS(Int)= 0.18666542
Iteration 66 RMS(Cart)= 0.00106852 RMS(Int)= 0.18295597
Iteration 67 RMS(Cart)= 0.00106462 RMS(Int)= 0.17921997
Iteration 68 RMS(Cart)= 0.00106683 RMS(Int)= 0.17540750
Iteration 69 RMS(Cart)= 0.00107431 RMS(Int)= 0.17144838
Iteration 70 RMS(Cart)= 0.00108711 RMS(Int)= 0.16721144
Iteration 71 RMS(Cart)= 0.00110711 RMS(Int)= 0.16235485
Iteration 72 RMS(Cart)= 0.00114094 RMS(Int)= 0.15517792
Iteration 73 RMS(Cart)= 0.00122538 RMS(Int)= 0.69586032
Iteration 74 RMS(Cart)= 0.00325881 RMS(Int)= 0.16329357
Iteration 75 RMS(Cart)= 0.00118123 RMS(Int)= 0.15780598
Iteration 76 RMS(Cart)= 0.00122466 RMS(Int)= 0.14358708
Iteration 77 RMS(Cart)= 0.00146340 RMS(Int)= 0.71724916
Iteration 78 RMS(Cart)= 0.00287365 RMS(Int)= 0.14254442
Iteration 79 RMS(Cart)= 0.00158595 RMS(Int)= 0.10083222
New curvilinear step failed, DQL= 3.15D+00 SP=-7.26D-01.
ITry= 1 IFail=1 DXMaxC= 7.11D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
Iteration 1 RMS(Cart)= 0.18979805 RMS(Int)= 0.13414505
Iteration 2 RMS(Cart)= 0.00298510 RMS(Int)= 0.13249587
Iteration 3 RMS(Cart)= 0.00288268 RMS(Int)= 0.13091033
Iteration 4 RMS(Cart)= 0.00278669 RMS(Int)= 0.12938422
Iteration 5 RMS(Cart)= 0.00269648 RMS(Int)= 0.12791375
Iteration 6 RMS(Cart)= 0.00261153 RMS(Int)= 0.12649551
Iteration 7 RMS(Cart)= 0.00253138 RMS(Int)= 0.12512637
Iteration 8 RMS(Cart)= 0.00245560 RMS(Int)= 0.12380350
Iteration 9 RMS(Cart)= 0.00238384 RMS(Int)= 0.12252431
Iteration 10 RMS(Cart)= 0.00231577 RMS(Int)= 0.12128640
Iteration 11 RMS(Cart)= 0.00225111 RMS(Int)= 0.12008760
Iteration 12 RMS(Cart)= 0.00218960 RMS(Int)= 0.11892587
Iteration 13 RMS(Cart)= 0.00212915 RMS(Int)= 0.11780037
Iteration 14 RMS(Cart)= 0.00206502 RMS(Int)= 0.11671289
Iteration 15 RMS(Cart)= 0.00200454 RMS(Int)= 0.11566116
Iteration 16 RMS(Cart)= 0.00194741 RMS(Int)= 0.11464310
Iteration 17 RMS(Cart)= 0.00189336 RMS(Int)= 0.11365680
Iteration 18 RMS(Cart)= 0.00184215 RMS(Int)= 0.11270052
Iteration 19 RMS(Cart)= 0.00179357 RMS(Int)= 0.11177263
Iteration 20 RMS(Cart)= 0.00174742 RMS(Int)= 0.11087165
Iteration 21 RMS(Cart)= 0.00170353 RMS(Int)= 0.10999620
Iteration 22 RMS(Cart)= 0.00166173 RMS(Int)= 0.10914499
Iteration 23 RMS(Cart)= 0.00162189 RMS(Int)= 0.10831685
Iteration 24 RMS(Cart)= 0.00158386 RMS(Int)= 0.10751067
Iteration 25 RMS(Cart)= 0.00154753 RMS(Int)= 0.10672542
Iteration 26 RMS(Cart)= 0.00151279 RMS(Int)= 0.10596014
Iteration 27 RMS(Cart)= 0.00147954 RMS(Int)= 0.10521395
Iteration 28 RMS(Cart)= 0.00144768 RMS(Int)= 0.10448599
Iteration 29 RMS(Cart)= 0.00141713 RMS(Int)= 0.10377549
Iteration 30 RMS(Cart)= 0.00138781 RMS(Int)= 0.10308171
Iteration 31 RMS(Cart)= 0.00135965 RMS(Int)= 0.10240395
Iteration 32 RMS(Cart)= 0.00133259 RMS(Int)= 0.10174158
Iteration 33 RMS(Cart)= 0.00130655 RMS(Int)= 0.10109397
Iteration 34 RMS(Cart)= 0.00128148 RMS(Int)= 0.10046055
Iteration 35 RMS(Cart)= 0.00125734 RMS(Int)= 0.09984078
Iteration 36 RMS(Cart)= 0.00123406 RMS(Int)= 0.09923414
Iteration 37 RMS(Cart)= 0.00121161 RMS(Int)= 0.09864014
Iteration 38 RMS(Cart)= 0.00118993 RMS(Int)= 0.09805834
Iteration 39 RMS(Cart)= 0.00116900 RMS(Int)= 0.09748828
Iteration 40 RMS(Cart)= 0.00114877 RMS(Int)= 0.09692956
Iteration 41 RMS(Cart)= 0.00112921 RMS(Int)= 0.09638180
Iteration 42 RMS(Cart)= 0.00111029 RMS(Int)= 0.09584461
Iteration 43 RMS(Cart)= 0.00109196 RMS(Int)= 0.09531764
Iteration 44 RMS(Cart)= 0.00107422 RMS(Int)= 0.09480056
Iteration 45 RMS(Cart)= 0.00105702 RMS(Int)= 0.09429305
Iteration 46 RMS(Cart)= 0.00104035 RMS(Int)= 0.09379481
Iteration 47 RMS(Cart)= 0.00102418 RMS(Int)= 0.09330554
Iteration 48 RMS(Cart)= 0.00100848 RMS(Int)= 0.09282497
Iteration 49 RMS(Cart)= 0.00099324 RMS(Int)= 0.09235284
Iteration 50 RMS(Cart)= 0.00097843 RMS(Int)= 0.09188889
Iteration 51 RMS(Cart)= 0.00096404 RMS(Int)= 0.09143288
Iteration 52 RMS(Cart)= 0.00095004 RMS(Int)= 0.09098460
Iteration 53 RMS(Cart)= 0.00093643 RMS(Int)= 0.09054380
Iteration 54 RMS(Cart)= 0.00092318 RMS(Int)= 0.09011029
Iteration 55 RMS(Cart)= 0.00091028 RMS(Int)= 0.08968387
Iteration 56 RMS(Cart)= 0.00089771 RMS(Int)= 0.08926434
Iteration 57 RMS(Cart)= 0.00088547 RMS(Int)= 0.08885152
Iteration 58 RMS(Cart)= 0.00087353 RMS(Int)= 0.08844523
Iteration 59 RMS(Cart)= 0.00086189 RMS(Int)= 0.08804530
Iteration 60 RMS(Cart)= 0.00085053 RMS(Int)= 0.08765157
Iteration 61 RMS(Cart)= 0.00083943 RMS(Int)= 0.08726389
Iteration 62 RMS(Cart)= 0.00082860 RMS(Int)= 0.08688211
Iteration 63 RMS(Cart)= 0.00081802 RMS(Int)= 0.08650608
Iteration 64 RMS(Cart)= 0.00080768 RMS(Int)= 0.08613567
Iteration 65 RMS(Cart)= 0.00079756 RMS(Int)= 0.08577075
Iteration 66 RMS(Cart)= 0.00078766 RMS(Int)= 0.08541119
Iteration 67 RMS(Cart)= 0.00077797 RMS(Int)= 0.08505687
Iteration 68 RMS(Cart)= 0.00076848 RMS(Int)= 0.08470767
Iteration 69 RMS(Cart)= 0.00075919 RMS(Int)= 0.08436349
Iteration 70 RMS(Cart)= 0.00075007 RMS(Int)= 0.08402422
Iteration 71 RMS(Cart)= 0.00074113 RMS(Int)= 0.08368975
Iteration 72 RMS(Cart)= 0.00073236 RMS(Int)= 0.08336000
Iteration 73 RMS(Cart)= 0.00072374 RMS(Int)= 0.08303486
Iteration 74 RMS(Cart)= 0.00071527 RMS(Int)= 0.08271426
Iteration 75 RMS(Cart)= 0.00070693 RMS(Int)= 0.08239811
Iteration 76 RMS(Cart)= 0.00069873 RMS(Int)= 0.08208633
Iteration 77 RMS(Cart)= 0.00069065 RMS(Int)= 0.08177885
Iteration 78 RMS(Cart)= 0.00068268 RMS(Int)= 0.08147559
Iteration 79 RMS(Cart)= 0.00067481 RMS(Int)= 0.08117651
Iteration 80 RMS(Cart)= 0.00066703 RMS(Int)= 0.08088153
Iteration 81 RMS(Cart)= 0.00065932 RMS(Int)= 0.08059061
Iteration 82 RMS(Cart)= 0.00065168 RMS(Int)= 0.08030370
Iteration 83 RMS(Cart)= 0.00064408 RMS(Int)= 0.08002077
Iteration 84 RMS(Cart)= 0.00063651 RMS(Int)= 0.07974177
Iteration 85 RMS(Cart)= 0.00062895 RMS(Int)= 0.07946670
Iteration 86 RMS(Cart)= 0.00062136 RMS(Int)= 0.07919555
Iteration 87 RMS(Cart)= 0.00061371 RMS(Int)= 0.07892832
Iteration 88 RMS(Cart)= 0.00060595 RMS(Int)= 0.07866505
Iteration 89 RMS(Cart)= 0.00059802 RMS(Int)= 0.07840578
Iteration 90 RMS(Cart)= 0.00058981 RMS(Int)= 0.07815064
Iteration 91 RMS(Cart)= 0.00058118 RMS(Int)= 0.07789977
Iteration 92 RMS(Cart)= 0.00057186 RMS(Int)= 0.07765346
Iteration 93 RMS(Cart)= 0.00056137 RMS(Int)= 0.07741219
Iteration 94 RMS(Cart)= 0.00054857 RMS(Int)= 0.07717700
Iteration 95 RMS(Cart)= 0.00052957 RMS(Int)= 0.07695231
Iteration 96 RMS(Cart)= 0.00045396 RMS(Int)= 0.84272673
Iteration 97 RMS(Cart)= 0.04543531 RMS(Int)= 0.83173696
Iteration 98 RMS(Cart)= 0.06159606 RMS(Int)= 0.79378917
Iteration 99 RMS(Cart)= 0.00224696 RMS(Int)= 0.74150960
Iteration100 RMS(Cart)= 0.00565823 RMS(Int)= 0.71053762
New curvilinear step not converged.
ITry= 2 IFail=1 DXMaxC= 6.28D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
Iteration 1 RMS(Cart)= 0.18963052 RMS(Int)= 0.10728964
Iteration 2 RMS(Cart)= 0.00143849 RMS(Int)= 0.10652721
Iteration 3 RMS(Cart)= 0.00140814 RMS(Int)= 0.10578250
Iteration 4 RMS(Cart)= 0.00137911 RMS(Int)= 0.10505471
Iteration 5 RMS(Cart)= 0.00135132 RMS(Int)= 0.10434309
Iteration 6 RMS(Cart)= 0.00132468 RMS(Int)= 0.10364697
Iteration 7 RMS(Cart)= 0.00129913 RMS(Int)= 0.10296568
Iteration 8 RMS(Cart)= 0.00127461 RMS(Int)= 0.10229861
Iteration 9 RMS(Cart)= 0.00125105 RMS(Int)= 0.10164518
Iteration 10 RMS(Cart)= 0.00122840 RMS(Int)= 0.10100486
Iteration 11 RMS(Cart)= 0.00120660 RMS(Int)= 0.10037713
Iteration 12 RMS(Cart)= 0.00118563 RMS(Int)= 0.09976152
Iteration 13 RMS(Cart)= 0.00116542 RMS(Int)= 0.09915755
Iteration 14 RMS(Cart)= 0.00114593 RMS(Int)= 0.09856482
Iteration 15 RMS(Cart)= 0.00112714 RMS(Int)= 0.09798290
Iteration 16 RMS(Cart)= 0.00110900 RMS(Int)= 0.09741141
Iteration 17 RMS(Cart)= 0.00109148 RMS(Int)= 0.09684998
Iteration 18 RMS(Cart)= 0.00107456 RMS(Int)= 0.09629827
Iteration 19 RMS(Cart)= 0.00105819 RMS(Int)= 0.09575595
Iteration 20 RMS(Cart)= 0.00104236 RMS(Int)= 0.09522270
Iteration 21 RMS(Cart)= 0.00102704 RMS(Int)= 0.09469823
Iteration 22 RMS(Cart)= 0.00101221 RMS(Int)= 0.09418224
Iteration 23 RMS(Cart)= 0.00099784 RMS(Int)= 0.09367448
Iteration 24 RMS(Cart)= 0.00098391 RMS(Int)= 0.09317467
Iteration 25 RMS(Cart)= 0.00097041 RMS(Int)= 0.09268258
Iteration 26 RMS(Cart)= 0.00095731 RMS(Int)= 0.09219797
Iteration 27 RMS(Cart)= 0.00094460 RMS(Int)= 0.09172061
Iteration 28 RMS(Cart)= 0.00093225 RMS(Int)= 0.09125028
Iteration 29 RMS(Cart)= 0.00092027 RMS(Int)= 0.09078680
Iteration 30 RMS(Cart)= 0.00090862 RMS(Int)= 0.09032994
Iteration 31 RMS(Cart)= 0.00089730 RMS(Int)= 0.08987954
Iteration 32 RMS(Cart)= 0.00088629 RMS(Int)= 0.08943540
Iteration 33 RMS(Cart)= 0.00087558 RMS(Int)= 0.08899735
Iteration 34 RMS(Cart)= 0.00086516 RMS(Int)= 0.08856523
Iteration 35 RMS(Cart)= 0.00085502 RMS(Int)= 0.08813888
Iteration 36 RMS(Cart)= 0.00084514 RMS(Int)= 0.08771814
Iteration 37 RMS(Cart)= 0.00083552 RMS(Int)= 0.08730287
Iteration 38 RMS(Cart)= 0.00082615 RMS(Int)= 0.08689292
Iteration 39 RMS(Cart)= 0.00081702 RMS(Int)= 0.08648816
Iteration 40 RMS(Cart)= 0.00080811 RMS(Int)= 0.08608846
Iteration 41 RMS(Cart)= 0.00079943 RMS(Int)= 0.08569369
Iteration 42 RMS(Cart)= 0.00079096 RMS(Int)= 0.08530373
Iteration 43 RMS(Cart)= 0.00078269 RMS(Int)= 0.08491846
Iteration 44 RMS(Cart)= 0.00077463 RMS(Int)= 0.08453777
Iteration 45 RMS(Cart)= 0.00076675 RMS(Int)= 0.08416155
Iteration 46 RMS(Cart)= 0.00075906 RMS(Int)= 0.08378970
Iteration 47 RMS(Cart)= 0.00075155 RMS(Int)= 0.08342211
Iteration 48 RMS(Cart)= 0.00074421 RMS(Int)= 0.08305868
Iteration 49 RMS(Cart)= 0.00073704 RMS(Int)= 0.08269933
Iteration 50 RMS(Cart)= 0.00073003 RMS(Int)= 0.08234396
Iteration 51 RMS(Cart)= 0.00072317 RMS(Int)= 0.08199247
Iteration 52 RMS(Cart)= 0.00071647 RMS(Int)= 0.08164480
Iteration 53 RMS(Cart)= 0.00070991 RMS(Int)= 0.08130085
Iteration 54 RMS(Cart)= 0.00070350 RMS(Int)= 0.08096054
Iteration 55 RMS(Cart)= 0.00069722 RMS(Int)= 0.08062380
Iteration 56 RMS(Cart)= 0.00069107 RMS(Int)= 0.08029055
Iteration 57 RMS(Cart)= 0.00068506 RMS(Int)= 0.07996071
Iteration 58 RMS(Cart)= 0.00067917 RMS(Int)= 0.07963423
Iteration 59 RMS(Cart)= 0.00067340 RMS(Int)= 0.07931103
Iteration 60 RMS(Cart)= 0.00066775 RMS(Int)= 0.07899104
Iteration 61 RMS(Cart)= 0.00066222 RMS(Int)= 0.07867420
Iteration 62 RMS(Cart)= 0.00065679 RMS(Int)= 0.07836045
Iteration 63 RMS(Cart)= 0.00065148 RMS(Int)= 0.07804972
Iteration 64 RMS(Cart)= 0.00064627 RMS(Int)= 0.07774197
Iteration 65 RMS(Cart)= 0.00064116 RMS(Int)= 0.07743713
Iteration 66 RMS(Cart)= 0.00063615 RMS(Int)= 0.07713515
Iteration 67 RMS(Cart)= 0.00063123 RMS(Int)= 0.07683597
Iteration 68 RMS(Cart)= 0.00062641 RMS(Int)= 0.07653954
Iteration 69 RMS(Cart)= 0.00062169 RMS(Int)= 0.07624581
Iteration 70 RMS(Cart)= 0.00061705 RMS(Int)= 0.07595474
Iteration 71 RMS(Cart)= 0.00061249 RMS(Int)= 0.07566627
Iteration 72 RMS(Cart)= 0.00060802 RMS(Int)= 0.07538036
Iteration 73 RMS(Cart)= 0.00060364 RMS(Int)= 0.07509696
Iteration 74 RMS(Cart)= 0.00059933 RMS(Int)= 0.07481603
Iteration 75 RMS(Cart)= 0.00059510 RMS(Int)= 0.07453752
Iteration 76 RMS(Cart)= 0.00059094 RMS(Int)= 0.07426141
Iteration 77 RMS(Cart)= 0.00058686 RMS(Int)= 0.07398763
Iteration 78 RMS(Cart)= 0.00058286 RMS(Int)= 0.07371616
Iteration 79 RMS(Cart)= 0.00057892 RMS(Int)= 0.07344696
Iteration 80 RMS(Cart)= 0.00057505 RMS(Int)= 0.07317998
Iteration 81 RMS(Cart)= 0.00057124 RMS(Int)= 0.07291520
Iteration 82 RMS(Cart)= 0.00056751 RMS(Int)= 0.07265257
Iteration 83 RMS(Cart)= 0.00056383 RMS(Int)= 0.07239207
Iteration 84 RMS(Cart)= 0.00055405 RMS(Int)= 0.07213644
Iteration 85 RMS(Cart)= 0.00054277 RMS(Int)= 0.07188635
Iteration 86 RMS(Cart)= 0.00053186 RMS(Int)= 0.07164160
Iteration 87 RMS(Cart)= 0.00052131 RMS(Int)= 0.07140201
Iteration 88 RMS(Cart)= 0.00051110 RMS(Int)= 0.07116742
Iteration 89 RMS(Cart)= 0.00050120 RMS(Int)= 0.07093766
Iteration 90 RMS(Cart)= 0.00049162 RMS(Int)= 0.07071258
Iteration 91 RMS(Cart)= 0.00048233 RMS(Int)= 0.07049202
Iteration 92 RMS(Cart)= 0.00047333 RMS(Int)= 0.07027584
Iteration 93 RMS(Cart)= 0.00046459 RMS(Int)= 0.07006392
Iteration 94 RMS(Cart)= 0.00045612 RMS(Int)= 0.06985611
Iteration 95 RMS(Cart)= 0.00044789 RMS(Int)= 0.06965229
Iteration 96 RMS(Cart)= 0.00043990 RMS(Int)= 0.06945235
Iteration 97 RMS(Cart)= 0.00043214 RMS(Int)= 0.06925617
Iteration 98 RMS(Cart)= 0.00042459 RMS(Int)= 0.06906364
Iteration 99 RMS(Cart)= 0.00041726 RMS(Int)= 0.06887465
Iteration100 RMS(Cart)= 0.00041013 RMS(Int)= 0.06868910
New curvilinear step not converged.
ITry= 3 IFail=1 DXMaxC= 4.65D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
Iteration 1 RMS(Cart)= 0.18579562 RMS(Int)= 0.08313254
Iteration 2 RMS(Cart)= 0.02802571 RMS(Int)= 0.06909974
Iteration 3 RMS(Cart)= 0.03789351 RMS(Int)= 0.05155681
Iteration 4 RMS(Cart)= 0.05498588 RMS(Int)= 0.03277303
Iteration 5 RMS(Cart)= 0.02491025 RMS(Int)= 0.02783523
Iteration 6 RMS(Cart)= 0.00208019 RMS(Int)= 0.02779892
Iteration 7 RMS(Cart)= 0.00013388 RMS(Int)= 0.02779866
Iteration 8 RMS(Cart)= 0.00001645 RMS(Int)= 0.02779865
Iteration 9 RMS(Cart)= 0.00000132 RMS(Int)= 0.02779865
Iteration 10 RMS(Cart)= 0.00000013 RMS(Int)= 0.02779865
ITry= 4 IFail=0 DXMaxC= 5.25D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.02994 0.00308 0.00064 -0.04199 -0.02876 3.00118
R2 3.14405 0.00248 0.00035 0.06981 0.04921 3.19326
R3 3.13221 0.00367 0.00057 0.07650 0.05412 3.18632
R4 3.05522 -0.00328 0.00029 -0.08824 -0.06148 2.99374
A1 1.48902 -0.00208 -0.00055 0.10062 0.09434 1.58336
A2 1.47981 0.00394 0.00074 0.08055 0.06555 1.54536
A3 2.03390 -0.01251 0.00064 -0.65077 -0.45688 1.57701
A4 2.79638 0.00507 -0.00018 0.45715 0.32353 3.11991
A5 1.45953 0.00765 0.00030 0.09185 0.11371 1.57324
A6 1.49312 -0.00786 -0.00047 0.01323 0.05786 1.55098
D1 -1.05169 0.00284 -0.00080 0.16947 0.11595 -0.93574
D2 -1.42260 -0.00398 0.00059 -0.28397 -0.16078 -1.58338
D3 1.42960 0.00226 0.00049 0.19500 0.11564 1.54523
D4 2.85220 0.00624 -0.00010 0.47897 0.27641 3.12861
Item Value Threshold Converged?
Maximum Force 0.012514 0.000450 NO
RMS Force 0.005544 0.000300 NO
Maximum Displacement 0.524765 0.001800 NO
RMS Displacement 0.325605 0.001200 NO
Predicted change in Energy=-1.333783D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.505399 0.696148 -0.278771
2 9 0 -1.642171 -0.267437 0.270313
3 9 0 -0.274548 1.339438 1.266646
4 9 0 -0.730987 0.020690 -1.807136
5 9 0 0.588782 -0.411321 0.014535
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.588156 0.000000
3 F 1.689801 2.333478 0.000000
4 F 1.686129 2.286715 3.375732 0.000000
5 F 1.584218 2.250172 2.319111 2.290613 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.011096 0.002365 0.393128
2 9 0 -0.033999 -1.132014 -0.717453
3 9 0 1.700568 -0.002806 0.360177
4 9 0 -1.674998 0.012615 0.389801
5 9 0 -0.011298 1.118000 -0.731419
---------------------------------------------------------------------
Rotational constants (GHZ): 6.4522234 3.6488533 3.2319793
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.4247040491 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.30D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999860 0.004705 -0.008041 -0.013934 Ang= 1.92 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.454264158 A.U. after 13 cycles
NFock= 13 Conv=0.76D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.002069331 -0.007412227 -0.001247087
2 9 -0.013796191 0.010057759 0.002810813
3 9 -0.001813547 -0.008739721 -0.004248817
4 9 0.000958621 0.000194075 0.004317971
5 9 0.016720447 0.005900114 -0.001632880
-------------------------------------------------------------------
Cartesian Forces: Max 0.016720447 RMS 0.007278045
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.047927283 RMS 0.013639630
Search for a local minimum.
Step number 13 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5 6 7 9
8 11 10 13 12
DE= 8.55D-04 DEPred=-1.33D-02 R=-6.41D-02
Trust test=-6.41D-02 RLast= 6.94D-01 DXMaxT set to 5.12D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.23220
R2 0.04221 0.40819
R3 -0.09276 -0.01298 0.31514
R4 0.02647 -0.09575 -0.00342 0.41747
A1 -0.07771 0.05233 -0.02797 0.04309 0.19598
A2 0.01573 0.00613 -0.01391 0.01375 -0.00568
A3 -0.02076 0.02139 -0.01224 -0.02583 0.02047
A4 -0.01631 -0.01712 -0.06169 0.02740 -0.02728
A5 0.12042 0.00487 0.07236 -0.01041 0.05782
A6 -0.04777 -0.00853 -0.07426 -0.04333 0.06937
D1 0.01187 -0.04507 0.00502 -0.03054 -0.00402
D2 0.00782 -0.06416 0.00490 -0.02168 -0.01302
D3 0.00712 -0.06895 0.01030 -0.01774 -0.03329
D4 -0.00071 -0.00479 0.00540 0.00394 -0.02027
A2 A3 A4 A5 A6
A2 0.19988
A3 0.00313 0.18988
A4 -0.03841 0.06624 0.18721
A5 0.05789 0.01485 -0.04605 0.28606
A6 0.02989 -0.02135 -0.07847 -0.01904 0.15659
D1 -0.00735 0.00978 -0.00053 -0.02033 -0.02402
D2 0.05338 0.02418 0.01544 0.02069 -0.02429
D3 0.05346 0.02334 0.01984 0.01288 -0.04399
D4 0.00007 -0.00084 0.00441 -0.00781 -0.01969
D1 D2 D3 D4
D1 0.04303
D2 -0.00250 0.05040
D3 0.01643 0.02998 0.06448
D4 0.01893 0.00079 0.01329 0.03371
ITU= -1 0 0 0 0 1 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.42341.
Iteration 1 RMS(Cart)= 0.13229378 RMS(Int)= 0.01429415
Iteration 2 RMS(Cart)= 0.01023509 RMS(Int)= 0.00693965
Iteration 3 RMS(Cart)= 0.00018988 RMS(Int)= 0.00692963
Iteration 4 RMS(Cart)= 0.00000639 RMS(Int)= 0.00692963
Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00692963
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.00118 0.00474 0.01218 0.00000 0.01218 3.01336
R2 3.19326 -0.00746 -0.02084 0.00000 -0.02084 3.17242
R3 3.18632 -0.00412 -0.02291 0.00000 -0.02291 3.16341
R4 2.99374 0.00712 0.02603 0.00000 0.02603 3.01977
A1 1.58336 -0.00542 -0.03995 0.00000 -0.04662 1.53674
A2 1.54536 0.00190 -0.02776 0.00000 -0.03106 1.51430
A3 1.57701 0.04793 0.19345 0.00000 0.19719 1.77421
A4 3.11991 -0.00594 -0.13698 0.00000 -0.14087 2.97904
A5 1.57324 -0.00632 -0.04814 0.00000 -0.06039 1.51286
A6 1.55098 0.00218 -0.02450 0.00000 -0.03604 1.51493
D1 -0.93574 -0.00007 -0.04909 0.00000 -0.04602 -0.98176
D2 -1.58338 0.00534 0.06807 0.00000 0.05939 -1.52399
D3 1.54523 0.00095 -0.04896 0.00000 -0.04377 1.50146
D4 3.12861 -0.00439 -0.11704 0.00000 -0.10316 3.02546
Item Value Threshold Converged?
Maximum Force 0.047927 0.000450 NO
RMS Force 0.013640 0.000300 NO
Maximum Displacement 0.221662 0.001800 NO
RMS Displacement 0.140805 0.001200 NO
Predicted change in Energy=-7.538011D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.512552 0.697264 -0.284312
2 9 0 -1.751682 -0.155646 0.244694
3 9 0 -0.274259 1.222139 1.292396
4 9 0 -0.728591 -0.076498 -1.752954
5 9 0 0.702761 -0.309742 -0.034236
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.594599 0.000000
3 F 1.678775 2.275686 0.000000
4 F 1.674004 2.245791 3.341711 0.000000
5 F 1.597994 2.475043 2.249706 2.248814 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.002892 -0.004407 0.395933
2 9 0 -0.029415 -1.241387 -0.609842
3 9 0 1.675840 -0.008186 0.256225
4 9 0 -1.665705 0.024140 0.264557
5 9 0 0.014138 1.233268 -0.614820
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3158725 3.9507376 3.0764268
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.5643698914 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.46D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Lowest energy guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999930 0.002415 -0.003688 -0.011007 Ang= 1.36 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999984 -0.001847 0.004357 0.002942 Ang= -0.64 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.459379522 A.U. after 11 cycles
NFock= 11 Conv=0.52D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.002785992 -0.005803392 0.001808125
2 9 0.000366285 0.002184079 0.002555919
3 9 -0.002715459 -0.000547650 -0.003215325
4 9 0.000220061 0.002425316 -0.000530225
5 9 -0.000656879 0.001741648 -0.000618495
-------------------------------------------------------------------
Cartesian Forces: Max 0.005803392 RMS 0.002369508
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.003576502 RMS 0.002080395
Search for a local minimum.
Step number 14 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 9 8 11 10 13
12 14
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.22950
R2 -0.00455 0.33221
R3 -0.06759 -0.02562 0.34921
R4 0.02124 -0.11838 0.00501 0.41256
A1 -0.12746 0.01171 -0.04978 0.01999 0.19349
A2 0.07665 0.07001 0.01534 0.04526 -0.00477
A3 0.01430 0.05766 0.02426 -0.01726 0.01412
A4 0.03887 0.02821 -0.03098 0.05219 -0.02150
A5 0.08550 -0.03314 0.04859 -0.01965 0.02276
A6 -0.07354 -0.04830 -0.06019 -0.06141 0.07790
D1 0.02590 -0.02574 0.00791 -0.02439 0.00445
D2 0.04487 -0.04802 0.04173 -0.00741 -0.01293
D3 0.07382 -0.03493 0.06803 0.00866 -0.03554
D4 0.02894 0.01309 0.02630 0.01607 -0.02261
A2 A3 A4 A5 A6
A2 0.16674
A3 -0.00763 0.14019
A4 -0.04718 0.07850 0.17209
A5 0.08026 0.02535 -0.01408 0.25772
A6 0.03218 -0.01203 -0.06621 -0.07514 0.23675
D1 -0.01877 0.00447 -0.01235 -0.00553 -0.02330
D2 0.05307 0.03698 0.02451 0.01174 0.01880
D3 0.05438 0.04912 0.02769 0.01266 0.00498
D4 0.00131 0.01214 0.00319 0.00092 -0.01381
D1 D2 D3 D4
D1 0.03950
D2 -0.01035 0.08467
D3 0.00523 0.07345 0.12185
D4 0.01558 0.00999 0.02719 0.03841
ITU= 0 -1 0 0 0 0 1 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- -0.00498 0.03560 0.04190 0.15514 0.25536
Eigenvalues --- 0.28821 0.38614 0.48359 0.54249
RFO step: Lambda=-5.90684065D-03 EMin=-4.98252163D-03
Quartic linear search produced a step of -0.00079.
Maximum step size ( 0.512) exceeded in Quadratic search.
-- Step size scaled by 0.724
Iteration 1 RMS(Cart)= 0.13338652 RMS(Int)= 0.09266864
Iteration 2 RMS(Cart)= 0.05255375 RMS(Int)= 0.01869870
Iteration 3 RMS(Cart)= 0.00602829 RMS(Int)= 0.00396562
Iteration 4 RMS(Cart)= 0.00006307 RMS(Int)= 0.00396502
Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00396502
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.01336 -0.00060 0.00001 -0.38523 -0.38522 2.62814
R2 3.17242 -0.00358 -0.00002 0.05161 0.05159 3.22401
R3 3.16341 -0.00068 -0.00002 -0.17776 -0.17779 2.98562
R4 3.01977 -0.00169 0.00003 0.04933 0.04935 3.06913
A1 1.53674 -0.00180 -0.00004 -0.19128 -0.18617 1.35057
A2 1.51430 0.00304 -0.00003 0.14214 0.14517 1.65947
A3 1.77421 0.00309 0.00020 -0.03736 -0.03630 1.73791
A4 2.97904 0.00234 -0.00014 0.02233 0.01113 2.99017
A5 1.51286 0.00150 -0.00004 0.11361 0.11180 1.62466
A6 1.51493 0.00055 -0.00002 -0.04930 -0.05139 1.46354
D1 -0.98176 0.00066 -0.00006 0.46769 0.46870 -0.51306
D2 -1.52399 0.00173 0.00008 0.16944 0.16760 -1.35640
D3 1.50146 0.00301 -0.00006 0.13772 0.14156 1.64302
D4 3.02546 0.00127 -0.00014 -0.03172 -0.02604 2.99942
Item Value Threshold Converged?
Maximum Force 0.003577 0.000450 NO
RMS Force 0.002080 0.000300 NO
Maximum Displacement 0.363240 0.001800 NO
RMS Displacement 0.160943 0.001200 NO
Predicted change in Energy=-2.905740D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.537526 0.660826 -0.313723
2 9 0 -1.559463 -0.046528 0.310360
3 9 0 -0.442523 1.212668 1.297839
4 9 0 -0.705831 -0.054786 -1.712197
5 9 0 0.681022 -0.394662 -0.116691
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.390750 0.000000
3 F 1.706073 1.951472 0.000000
4 F 1.579923 2.195334 3.276596 0.000000
5 F 1.624111 2.307237 2.418007 2.141148 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.029975 -0.098102 0.364916
2 9 0 0.318571 -0.901820 -0.715241
3 9 0 1.659750 0.117500 0.269882
4 9 0 -1.585560 -0.331041 0.216420
5 9 0 -0.339473 1.289763 -0.419800
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2925649 4.0809511 3.2827279
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 305.5010456665 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.17D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.990323 -0.095413 0.008740 -0.100396 Ang= -15.95 deg.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 canonical form, NReq=5933369.
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) = -797.401837726 A.U. after 13 cycles
NFock= 13 Conv=0.80D-08 -V/T= 2.0042
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.173142524 0.128616499 -0.028598316
2 9 -0.193939270 -0.148763148 0.048936767
3 9 0.042997197 0.028438306 0.011084446
4 9 -0.022982523 -0.023004067 -0.048883190
5 9 0.000782072 0.014712410 0.017460293
-------------------------------------------------------------------
Cartesian Forces: Max 0.193939270 RMS 0.088024755
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.240131483 RMS 0.072384620
Search for a local minimum.
Step number 15 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 9 8 11 10 13
12 15 14
DE= 5.75D-02 DEPred=-2.91D-03 R=-1.98D+01
Trust test=-1.98D+01 RLast= 7.25D-01 DXMaxT set to 2.56D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.64490
R2 0.03747 0.34196
R3 0.03152 -0.01589 0.37260
R4 0.01108 -0.11639 0.00236 0.41447
A1 -0.01857 -0.00665 -0.02041 0.00054 0.37014
A2 0.01608 0.03763 0.00335 0.03144 0.11149
A3 0.02895 0.05585 0.02873 -0.01938 0.03637
A4 0.06404 0.04087 -0.02612 0.05751 -0.06631
A5 0.01770 -0.03726 0.03333 -0.01645 -0.01391
A6 0.00011 -0.03416 -0.04257 -0.05865 0.06426
D1 0.02104 -0.02474 0.00671 -0.02343 -0.00276
D2 -0.04315 -0.06045 0.02046 -0.00727 -0.01819
D3 0.01628 -0.04624 0.05450 0.00698 -0.02051
D4 0.05943 0.01421 0.03405 0.01425 -0.00232
A2 A3 A4 A5 A6
A2 0.29310
A3 0.00636 0.14420
A4 -0.09690 0.07309 0.19173
A5 0.07674 0.01836 -0.01267 0.26646
A6 -0.00566 -0.01475 -0.05029 -0.08907 0.25042
D1 -0.02377 0.00440 -0.01057 -0.00423 -0.02292
D2 0.08132 0.03563 0.01325 0.02594 0.00106
D3 0.08836 0.05168 0.01416 0.01978 -0.00994
D4 0.00704 0.01605 0.00092 -0.00616 -0.01099
D1 D2 D3 D4
D1 0.04024
D2 -0.01061 0.10552
D3 0.00481 0.08850 0.13542
D4 0.01543 0.00419 0.02571 0.04273
ITU= -1 0 -1 0 0 0 0 1 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.97686.
Iteration 1 RMS(Cart)= 0.12470570 RMS(Int)= 0.07735190
Iteration 2 RMS(Cart)= 0.04336981 RMS(Int)= 0.01394935
Iteration 3 RMS(Cart)= 0.00386021 RMS(Int)= 0.00022307
Iteration 4 RMS(Cart)= 0.00005820 RMS(Int)= 0.00008764
Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008764
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62814 0.24013 0.37631 0.00000 0.37631 3.00444
R2 3.22401 0.02206 -0.05039 0.00000 -0.05039 3.17362
R3 2.98562 0.05614 0.17367 0.00000 0.17367 3.15930
R4 3.06913 -0.00686 -0.04821 0.00000 -0.04821 3.02091
A1 1.35057 0.05456 0.18186 0.00000 0.18174 1.53231
A2 1.65947 -0.03783 -0.14181 0.00000 -0.14188 1.51758
A3 1.73791 0.00995 0.03546 0.00000 0.03543 1.77334
A4 2.99017 0.01924 -0.01087 0.00000 -0.01066 2.97950
A5 1.62466 -0.03564 -0.10921 0.00000 -0.10919 1.51547
A6 1.46354 0.04500 0.05021 0.00000 0.05024 1.51378
D1 -0.51306 -0.00246 -0.45785 0.00000 -0.45789 -0.97095
D2 -1.35640 -0.04979 -0.16372 0.00000 -0.16366 -1.52006
D3 1.64302 -0.03223 -0.13828 0.00000 -0.13838 1.50464
D4 2.99942 0.01756 0.02544 0.00000 0.02528 3.02470
Item Value Threshold Converged?
Maximum Force 0.240131 0.000450 NO
RMS Force 0.072385 0.000300 NO
Maximum Displacement 0.356923 0.001800 NO
RMS Displacement 0.157144 0.001200 NO
Predicted change in Energy=-1.066004D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.512517 0.696824 -0.284241
2 9 0 -1.748339 -0.153601 0.242301
3 9 0 -0.281862 1.218771 1.295245
4 9 0 -0.723609 -0.072374 -1.753520
5 9 0 0.702005 -0.312102 -0.034199
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.589882 0.000000
3 F 1.679407 2.267741 0.000000
4 F 1.671827 2.244987 3.340234 0.000000
5 F 1.598598 2.470984 2.253661 2.246310 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.001729 -0.006133 0.395541
2 9 0 -0.018354 -1.235352 -0.612596
3 9 0 1.675382 -0.003171 0.256678
4 9 0 -1.664800 0.013905 0.264068
5 9 0 0.004700 1.235523 -0.611334
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3327845 3.9546820 3.0817923
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8250987472 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.45D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Lowest energy guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999994 -0.001825 0.000248 -0.002930 Ang= -0.40 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.990788 0.093605 -0.008402 0.097505 Ang= 15.57 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.459400571 A.U. after 9 cycles
NFock= 9 Conv=0.41D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.005043301 -0.003977418 0.002192625
2 9 -0.002107686 0.000312871 0.002677249
3 9 -0.001934872 -0.000429122 -0.003342876
4 9 -0.000255213 0.001931548 -0.001374300
5 9 -0.000745529 0.002162122 -0.000152697
-------------------------------------------------------------------
Cartesian Forces: Max 0.005043301 RMS 0.002363776
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.003543087 RMS 0.002002892
Search for a local minimum.
Step number 16 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 9 8 11 10 13
12 14 16
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.42590
R2 -0.00088 0.33874
R3 0.00189 -0.02339 0.37335
R4 0.00607 -0.11399 0.00056 0.41710
A1 -0.08181 -0.01946 -0.03721 -0.00781 0.36591
A2 0.02415 0.04561 -0.00595 0.03146 0.09993
A3 0.02789 0.05785 0.03069 -0.01861 0.02180
A4 0.04570 0.03929 -0.02777 0.06000 -0.07496
A5 0.02127 -0.02846 0.02930 -0.01015 -0.03149
A6 -0.00969 -0.04214 -0.03486 -0.06200 0.06187
D1 0.01983 -0.02420 0.00568 -0.02288 -0.00063
D2 0.00525 -0.05044 0.02740 -0.00551 -0.01713
D3 0.03784 -0.03809 0.05461 0.00945 -0.02757
D4 0.03260 0.01235 0.02720 0.01496 -0.01044
A2 A3 A4 A5 A6
A2 0.26505
A3 -0.00809 0.14260
A4 -0.08914 0.07703 0.19162
A5 0.07172 0.01504 -0.00431 0.27363
A6 -0.00492 -0.01291 -0.05400 -0.10011 0.25413
D1 -0.02028 0.00556 -0.01118 -0.00233 -0.02521
D2 0.06716 0.03315 0.02147 0.02599 0.00787
D3 0.07474 0.04826 0.02130 0.02261 -0.00806
D4 0.00758 0.01511 -0.00017 -0.00338 -0.01593
D1 D2 D3 D4
D1 0.04072
D2 -0.01054 0.09376
D3 0.00624 0.08031 0.12977
D4 0.01677 0.00776 0.02825 0.04170
ITU= 0 -1 0 -1 0 0 0 0 1 1 1 1 1 0 1
Use linear search instead of GDIIS.
Eigenvalues --- 0.02519 0.03689 0.15315 0.23121 0.26354
Eigenvalues --- 0.34949 0.40390 0.49186 0.54451
RFO step: Lambda=-2.63328706D-04 EMin= 2.51949664D-02
Quartic linear search produced a step of -0.04523.
Iteration 1 RMS(Cart)= 0.01048947 RMS(Int)= 0.00018405
Iteration 2 RMS(Cart)= 0.00010735 RMS(Int)= 0.00004090
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004090
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.00444 0.00236 0.00040 -0.00006 0.00034 3.00479
R2 3.17362 -0.00354 -0.00005 -0.01834 -0.01839 3.15523
R3 3.15930 0.00035 0.00019 -0.00090 -0.00072 3.15858
R4 3.02091 -0.00195 -0.00005 -0.01256 -0.01261 3.00831
A1 1.53231 -0.00099 0.00020 0.00350 0.00368 1.53599
A2 1.51758 0.00228 -0.00015 0.01029 0.01010 1.52768
A3 1.77334 0.00324 0.00004 0.00952 0.00958 1.78291
A4 2.97950 0.00237 -0.00002 0.02402 0.02397 3.00348
A5 1.51547 0.00051 -0.00012 0.00632 0.00614 1.52161
A6 1.51378 0.00155 0.00005 0.01122 0.01121 1.52498
D1 -0.97095 0.00056 -0.00049 -0.00093 -0.00140 -0.97236
D2 -1.52006 0.00112 -0.00018 -0.00427 -0.00448 -1.52454
D3 1.50464 0.00242 -0.00014 0.01221 0.01212 1.51676
D4 3.02470 0.00131 0.00003 0.01649 0.01661 3.04130
Item Value Threshold Converged?
Maximum Force 0.003543 0.000450 NO
RMS Force 0.002003 0.000300 NO
Maximum Displacement 0.019417 0.001800 NO
RMS Displacement 0.010476 0.001200 NO
Predicted change in Energy=-1.321274D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.510311 0.686549 -0.279475
2 9 0 -1.751433 -0.155742 0.248225
3 9 0 -0.282886 1.222223 1.285498
4 9 0 -0.723071 -0.062532 -1.758443
5 9 0 0.703379 -0.312980 -0.030218
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.590064 0.000000
3 F 1.669674 2.265249 0.000000
4 F 1.671447 2.256753 3.333157 0.000000
5 F 1.591927 2.475552 2.249595 2.254827 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.001159 -0.002900 0.385791
2 9 0 -0.011660 -1.241260 -0.611507
3 9 0 1.666822 -0.001595 0.270128
4 9 0 -1.666300 0.013810 0.271613
5 9 0 0.009078 1.234200 -0.616084
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3115685 3.9670333 3.0862450
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 293.1730118245 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999997 0.001673 0.001461 -0.000334 Ang= 0.26 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.459464166 A.U. after 10 cycles
NFock= 10 Conv=0.18D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.001779379 0.004710362 -0.003444269
2 9 -0.000996199 -0.001286427 0.001842378
3 9 -0.001154460 -0.000538367 0.002096657
4 9 -0.000368567 -0.001252366 -0.000567510
5 9 0.000739847 -0.001633202 0.000072743
-------------------------------------------------------------------
Cartesian Forces: Max 0.004710362 RMS 0.001906538
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002070445 RMS 0.001293954
Search for a local minimum.
Step number 17 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 9 8 11 10 13
12 14 16 17
DE= -6.36D-05 DEPred=-1.32D-04 R= 4.81D-01
Trust test= 4.81D-01 RLast= 4.35D-02 DXMaxT set to 2.56D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.43465
R2 0.02417 0.35725
R3 0.00738 -0.01044 0.37635
R4 0.02285 -0.09471 0.00978 0.43461
A1 -0.07532 -0.00718 -0.03165 0.00019 0.35754
A2 0.00843 0.03026 -0.01462 0.02044 0.08935
A3 -0.00291 0.02988 0.01216 -0.04204 0.01069
A4 0.02468 0.02043 -0.03997 0.04185 -0.08025
A5 0.02135 -0.00627 0.03312 0.00295 -0.04044
A6 -0.02090 -0.05227 -0.04069 -0.07144 0.05390
D1 0.01946 -0.02232 0.00567 -0.02302 -0.00107
D2 0.01196 -0.00405 0.03682 0.02231 -0.01942
D3 0.03085 -0.01272 0.05510 0.02067 -0.03425
D4 0.01889 -0.00867 0.01829 -0.00165 -0.01483
A2 A3 A4 A5 A6
A2 0.26943
A3 0.00724 0.17688
A4 -0.07550 0.10222 0.20727
A5 0.06690 0.00451 -0.01960 0.25189
A6 -0.00296 -0.00501 -0.04247 -0.10729 0.25716
D1 -0.01913 0.00818 -0.01227 -0.00868 -0.02409
D2 0.06002 0.00201 -0.01410 -0.00087 -0.00382
D3 0.07597 0.04025 0.00316 -0.00994 -0.01125
D4 0.01595 0.03824 0.01726 -0.00907 -0.00743
D1 D2 D3 D4
D1 0.03972
D2 -0.02149 0.05694
D3 -0.00249 0.02954 0.07928
D4 0.01899 -0.00619 0.02853 0.05593
ITU= 0 0 -1 0 -1 0 0 0 0 1 1 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02211 0.04147 0.19888 0.25736 0.26383
Eigenvalues --- 0.34762 0.40394 0.48845 0.54078
RFO step: Lambda=-3.46355024D-05 EMin= 2.21099821D-02
Quartic linear search produced a step of -0.34083.
Iteration 1 RMS(Cart)= 0.00399159 RMS(Int)= 0.00023991
Iteration 2 RMS(Cart)= 0.00006200 RMS(Int)= 0.00004046
Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004046
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.00479 0.00207 -0.00012 0.00276 0.00264 3.00742
R2 3.15523 0.00164 0.00627 0.00099 0.00726 3.16249
R3 3.15858 0.00111 0.00024 0.00072 0.00097 3.15954
R4 3.00831 0.00160 0.00430 0.00130 0.00560 3.01391
A1 1.53599 -0.00130 -0.00126 -0.00577 -0.00706 1.52893
A2 1.52768 0.00045 -0.00344 0.00365 0.00018 1.52786
A3 1.78291 -0.00206 -0.00326 -0.00165 -0.00493 1.77798
A4 3.00348 -0.00146 -0.00817 -0.00041 -0.00854 2.99494
A5 1.52161 0.00026 -0.00209 -0.00042 -0.00244 1.51917
A6 1.52498 -0.00145 -0.00382 0.00163 -0.00211 1.52287
D1 -0.97236 0.00026 0.00048 0.01682 0.01728 -0.95508
D2 -1.52454 0.00115 0.00153 0.00590 0.00746 -1.51708
D3 1.51676 0.00026 -0.00413 0.00419 0.00001 1.51677
D4 3.04130 -0.00089 -0.00566 -0.00172 -0.00744 3.03386
Item Value Threshold Converged?
Maximum Force 0.002070 0.000450 NO
RMS Force 0.001294 0.000300 NO
Maximum Displacement 0.006909 0.001800 NO
RMS Displacement 0.003998 0.001200 NO
Predicted change in Energy=-4.089044D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.510204 0.690205 -0.282948
2 9 0 -1.749477 -0.153996 0.250225
3 9 0 -0.284979 1.219981 1.288443
4 9 0 -0.722986 -0.065150 -1.759297
5 9 0 0.703324 -0.313522 -0.030836
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.591460 0.000000
3 F 1.673516 2.260634 0.000000
4 F 1.671958 2.258264 3.336484 0.000000
5 F 1.594891 2.474000 2.251416 2.254690 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.000733 -0.003218 0.389873
2 9 0 -0.003677 -1.238850 -0.613098
3 9 0 1.668328 0.001573 0.267932
4 9 0 -1.668151 0.007863 0.267236
5 9 0 0.004803 1.235135 -0.615179
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3133318 3.9589865 3.0836632
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.9329867375 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.47D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999998 -0.000714 0.000543 -0.001761 Ang= -0.23 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.459509234 A.U. after 9 cycles
NFock= 9 Conv=0.54D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.002478340 0.001012389 0.000093383
2 9 -0.000949481 -0.000661671 0.000595567
3 9 -0.000918826 -0.000035239 -0.000120753
4 9 -0.000454733 -0.000270342 -0.000096581
5 9 -0.000155300 -0.000045137 -0.000471615
-------------------------------------------------------------------
Cartesian Forces: Max 0.002478340 RMS 0.000827352
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001289854 RMS 0.000466972
Search for a local minimum.
Step number 18 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 9 8 11 10 13
12 14 16 17 18
DE= -4.51D-05 DEPred=-4.09D-05 R= 1.10D+00
TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 4.3025D-01 7.7016D-02
Trust test= 1.10D+00 RLast= 2.57D-02 DXMaxT set to 2.56D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.38489
R2 0.01614 0.36144
R3 -0.01585 -0.01583 0.36160
R4 0.00468 -0.08866 0.00429 0.44171
A1 -0.01410 -0.00384 0.00079 0.01158 0.29143
A2 -0.00859 0.03205 -0.02712 0.02216 0.09012
A3 0.01663 0.02053 0.00906 -0.05380 -0.00059
A4 0.04498 0.01975 -0.03402 0.04239 -0.09381
A5 0.01448 0.00236 0.04041 0.00086 -0.04335
A6 0.00419 -0.05707 -0.03006 -0.06519 0.02950
D1 0.00797 -0.02224 0.00352 -0.02570 0.01365
D2 -0.00162 0.01351 0.05462 0.04084 -0.01124
D3 0.00866 -0.00453 0.06010 0.02791 -0.00827
D4 0.01028 -0.01804 0.00548 -0.01293 0.00297
A2 A3 A4 A5 A6
A2 0.26820
A3 -0.00128 0.18976
A4 -0.07433 0.10022 0.19919
A5 0.06999 0.01603 -0.01389 0.22852
A6 -0.00916 -0.02150 -0.05041 -0.10390 0.25396
D1 -0.02006 0.01365 -0.00786 -0.01567 -0.01410
D2 0.06446 -0.02405 -0.01887 -0.03802 0.02777
D3 0.07158 0.02512 0.00401 -0.03594 0.01944
D4 0.00712 0.04916 0.02287 0.00208 -0.00833
D1 D2 D3 D4
D1 0.03630
D2 -0.02644 0.08491
D3 -0.00745 0.05045 0.09195
D4 0.01899 -0.01325 0.02029 0.05475
ITU= 1 0 0 -1 0 -1 0 0 0 0 1 1 1 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 0.02141 0.03934 0.19248 0.24684 0.29607
Eigenvalues --- 0.34680 0.40375 0.43461 0.51439
RFO step: Lambda=-1.10737197D-05 EMin= 2.14055840D-02
Quartic linear search produced a step of 0.12242.
Iteration 1 RMS(Cart)= 0.00287347 RMS(Int)= 0.00005863
Iteration 2 RMS(Cart)= 0.00001597 RMS(Int)= 0.00001224
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001224
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.00742 0.00129 0.00032 0.00308 0.00340 3.01083
R2 3.16249 -0.00025 0.00089 -0.00186 -0.00097 3.16152
R3 3.15954 0.00027 0.00012 -0.00037 -0.00026 3.15929
R4 3.01391 -0.00016 0.00069 -0.00076 -0.00007 3.01383
A1 1.52893 -0.00023 -0.00086 -0.00211 -0.00299 1.52594
A2 1.52786 0.00015 0.00002 0.00009 0.00010 1.52796
A3 1.77798 0.00013 -0.00060 0.00303 0.00242 1.78040
A4 2.99494 -0.00008 -0.00105 -0.00196 -0.00300 2.99194
A5 1.51917 0.00071 -0.00030 0.00196 0.00169 1.52086
A6 1.52287 -0.00072 -0.00026 -0.00217 -0.00240 1.52047
D1 -0.95508 0.00029 0.00212 0.00746 0.00957 -0.94551
D2 -1.51708 0.00009 0.00091 0.00193 0.00285 -1.51423
D3 1.51677 0.00000 0.00000 -0.00055 -0.00056 1.51621
D4 3.03386 -0.00010 -0.00091 -0.00249 -0.00341 3.03045
Item Value Threshold Converged?
Maximum Force 0.001290 0.000450 NO
RMS Force 0.000467 0.000300 NO
Maximum Displacement 0.005105 0.001800 NO
RMS Displacement 0.002870 0.001200 NO
Predicted change in Energy=-6.053242D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.509263 0.690821 -0.283109
2 9 0 -1.751259 -0.151891 0.251459
3 9 0 -0.286736 1.218227 1.288918
4 9 0 -0.721893 -0.066844 -1.758142
5 9 0 0.704829 -0.312796 -0.033538
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.593262 0.000000
3 F 1.673004 2.257958 0.000000
4 F 1.671823 2.259496 3.335467 0.000000
5 F 1.594852 2.477798 2.253025 2.251731 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.000482 -0.002227 0.390432
2 9 0 0.002447 -1.241340 -0.611104
3 9 0 1.667851 0.006009 0.265779
4 9 0 -1.667615 0.002836 0.265392
5 9 0 -0.001826 1.236453 -0.614169
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3068619 3.9639928 3.0815205
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8985097118 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999998 0.000295 -0.000077 -0.001829 Ang= 0.21 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.459516042 A.U. after 9 cycles
NFock= 9 Conv=0.20D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.001527938 0.000270598 0.000293101
2 9 -0.000228387 -0.000346243 -0.000085569
3 9 -0.000481636 0.000073509 -0.000100031
4 9 -0.000736580 -0.000090500 -0.000163230
5 9 -0.000081336 0.000092635 0.000055729
-------------------------------------------------------------------
Cartesian Forces: Max 0.001527938 RMS 0.000484160
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000332446 RMS 0.000190079
Search for a local minimum.
Step number 19 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 9 8 11 10 13
12 14 16 17 18
19
DE= -6.81D-06 DEPred=-6.05D-06 R= 1.12D+00
TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 4.3025D-01 3.7551D-02
Trust test= 1.12D+00 RLast= 1.25D-02 DXMaxT set to 2.56D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.33943
R2 0.02886 0.34476
R3 -0.04733 -0.02196 0.34293
R4 0.00956 -0.10132 -0.00441 0.43369
A1 0.02343 -0.01390 0.02894 0.00579 0.25798
A2 0.00040 0.01600 -0.04974 0.01689 0.07054
A3 0.01514 0.02424 0.00737 -0.05070 0.00212
A4 0.03265 0.01526 -0.03501 0.04008 -0.08618
A5 0.01911 0.00097 0.03007 0.00547 -0.06047
A6 -0.00261 -0.05744 -0.01127 -0.06847 0.03664
D1 -0.01720 -0.01263 0.00072 -0.02142 0.03429
D2 0.02120 0.00016 0.05016 0.04154 -0.03449
D3 0.01428 -0.00841 0.05454 0.03091 -0.01180
D4 -0.00691 -0.00857 0.00438 -0.01063 0.02269
A2 A3 A4 A5 A6
A2 0.28374
A3 -0.00013 0.18631
A4 -0.08027 0.09747 0.20118
A5 0.09570 0.01654 -0.02742 0.23498
A6 -0.03807 -0.02279 -0.02985 -0.12384 0.28363
D1 -0.01989 0.01318 -0.00432 -0.02484 -0.00201
D2 0.08974 -0.02218 -0.02453 -0.01336 0.00538
D3 0.08601 0.02374 0.00144 -0.01768 0.00629
D4 -0.00373 0.04592 0.02597 -0.00432 0.00091
D1 D2 D3 D4
D1 0.02847
D2 -0.02584 0.12634
D3 -0.00972 0.08312 0.11421
D4 0.01611 -0.02200 0.00988 0.05309
ITU= 1 1 0 0 -1 0 -1 0 0 0 0 1 1 1 1
Eigenvalues --- 0.01359 0.04642 0.22282 0.26142 0.28133
Eigenvalues --- 0.29654 0.39795 0.46739 0.52282
En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18
RFO step: Lambda=-1.28548983D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.13980 -0.13980
Iteration 1 RMS(Cart)= 0.00215722 RMS(Int)= 0.00001795
Iteration 2 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000928
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.01083 0.00033 0.00048 0.00129 0.00177 3.01260
R2 3.16152 -0.00013 -0.00014 0.00066 0.00052 3.16204
R3 3.15929 0.00028 -0.00004 0.00121 0.00118 3.16047
R4 3.01383 -0.00011 -0.00001 0.00031 0.00030 3.01413
A1 1.52594 0.00021 -0.00042 -0.00047 -0.00087 1.52507
A2 1.52796 -0.00018 0.00001 0.00014 0.00017 1.52813
A3 1.78040 -0.00003 0.00034 -0.00284 -0.00250 1.77791
A4 2.99194 0.00011 -0.00042 0.00258 0.00215 2.99409
A5 1.52086 -0.00010 0.00024 0.00133 0.00155 1.52241
A6 1.52047 0.00020 -0.00034 0.00177 0.00142 1.52190
D1 -0.94551 0.00028 0.00134 0.01521 0.01656 -0.92895
D2 -1.51423 -0.00020 0.00040 0.00002 0.00041 -1.51382
D3 1.51621 -0.00014 -0.00008 0.00070 0.00063 1.51685
D4 3.03045 0.00006 -0.00048 0.00069 0.00022 3.03067
Item Value Threshold Converged?
Maximum Force 0.000332 0.000450 YES
RMS Force 0.000190 0.000300 YES
Maximum Displacement 0.003528 0.001800 NO
RMS Displacement 0.002177 0.001200 NO
Predicted change in Energy=-2.773039D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.508191 0.690820 -0.283304
2 9 0 -1.749999 -0.153203 0.252427
3 9 0 -0.287818 1.219938 1.288744
4 9 0 -0.722675 -0.065374 -1.759530
5 9 0 0.704360 -0.314663 -0.032750
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.594198 0.000000
3 F 1.673280 2.257751 0.000000
4 F 1.672447 2.260770 3.336631 0.000000
5 F 1.595009 2.476141 2.255164 2.253962 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.000593 -0.001449 0.390509
2 9 0 0.003859 -1.240010 -0.613192
3 9 0 1.668161 0.005592 0.267726
4 9 0 -1.668466 0.000872 0.266935
5 9 0 -0.002500 1.236122 -0.615706
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3034676 3.9579214 3.0816099
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8024940126 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.47D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000166 0.000100 -0.000299 Ang= -0.04 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.459519288 A.U. after 8 cycles
NFock= 8 Conv=0.50D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.000955592 -0.000188154 0.000526310
2 9 0.000139816 -0.000014454 -0.000446996
3 9 -0.000279229 -0.000043678 -0.000258262
4 9 -0.000580366 -0.000072207 0.000197829
5 9 -0.000235814 0.000318493 -0.000018881
-------------------------------------------------------------------
Cartesian Forces: Max 0.000955592 RMS 0.000376853
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000383003 RMS 0.000239462
Search for a local minimum.
Step number 20 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 9 8 11 10 13
12 14 16 17 18
19 20
DE= -3.25D-06 DEPred=-2.77D-06 R= 1.17D+00
TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 4.3025D-01 5.1586D-02
Trust test= 1.17D+00 RLast= 1.72D-02 DXMaxT set to 2.56D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.41295
R2 0.06860 0.34765
R3 -0.01106 -0.00117 0.36287
R4 0.06586 -0.09231 0.02173 0.45397
A1 -0.02434 -0.02999 0.00500 -0.01726 0.27469
A2 0.05970 0.01198 -0.02939 0.02871 0.04671
A3 -0.02250 0.02409 0.00097 -0.06211 0.01632
A4 0.04422 0.01862 -0.03259 0.04783 -0.09235
A5 0.04304 0.00354 0.04649 0.01787 -0.08066
A6 0.00036 -0.05638 -0.01137 -0.07222 0.04358
D1 -0.02874 -0.00215 -0.00602 -0.01203 0.03299
D2 0.03280 -0.01468 0.04666 0.03772 -0.03982
D3 0.03593 -0.01205 0.05733 0.03808 -0.02171
D4 0.00313 0.00263 0.01067 0.00037 0.01811
A2 A3 A4 A5 A6
A2 0.28237
A3 -0.01717 0.20629
A4 -0.06845 0.09459 0.19909
A5 0.09814 0.00462 -0.01912 0.22413
A6 -0.03451 -0.01515 -0.03069 -0.10491 0.25090
D1 -0.00153 0.00935 -0.00526 -0.01689 -0.00362
D2 0.07821 -0.03622 -0.02314 -0.02724 0.02847
D3 0.08669 0.00949 0.00337 -0.02239 0.02359
D4 0.00848 0.04572 0.02652 0.00485 -0.00488
D1 D2 D3 D4
D1 0.01602
D2 -0.01507 0.11329
D3 -0.00477 0.07634 0.11273
D4 0.01029 -0.01573 0.01518 0.05212
ITU= 1 1 1 0 0 -1 0 -1 0 0 0 0 1 1 1
Eigenvalues --- 0.00721 0.05225 0.21410 0.26435 0.26955
Eigenvalues --- 0.33277 0.39418 0.48600 0.59697
En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18
RFO step: Lambda=-1.38552356D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.15307 0.02100 -0.17407
Iteration 1 RMS(Cart)= 0.00155930 RMS(Int)= 0.00003375
Iteration 2 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000680
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.01260 -0.00025 0.00086 0.00023 0.00110 3.01370
R2 3.16204 -0.00029 -0.00009 -0.00079 -0.00088 3.16116
R3 3.16047 -0.00007 0.00014 -0.00007 0.00007 3.16053
R4 3.01413 -0.00038 0.00003 -0.00018 -0.00014 3.01399
A1 1.52507 0.00029 -0.00065 -0.00047 -0.00113 1.52394
A2 1.52813 -0.00034 0.00004 -0.00149 -0.00145 1.52668
A3 1.77791 0.00020 0.00004 0.00160 0.00164 1.77955
A4 2.99409 -0.00005 -0.00019 -0.00084 -0.00105 2.99304
A5 1.52241 -0.00017 0.00053 0.00006 0.00060 1.52302
A6 1.52190 0.00018 -0.00020 0.00093 0.00075 1.52264
D1 -0.92895 0.00018 0.00420 0.01228 0.01648 -0.91247
D2 -1.51382 -0.00024 0.00056 0.00057 0.00113 -1.51270
D3 1.51685 -0.00032 0.00000 -0.00142 -0.00142 1.51542
D4 3.03067 -0.00008 -0.00056 -0.00199 -0.00255 3.02812
Item Value Threshold Converged?
Maximum Force 0.000383 0.000450 YES
RMS Force 0.000239 0.000300 YES
Maximum Displacement 0.002862 0.001800 NO
RMS Displacement 0.001560 0.001200 NO
Predicted change in Energy=-2.191969D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.507056 0.690824 -0.283317
2 9 0 -1.750530 -0.152124 0.251969
3 9 0 -0.288826 1.219004 1.288851
4 9 0 -0.723785 -0.066045 -1.758909
5 9 0 0.705875 -0.314141 -0.033007
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.594779 0.000000
3 F 1.672815 2.256479 0.000000
4 F 1.672482 2.259479 3.336073 0.000000
5 F 1.594933 2.478181 2.255498 2.254821 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.000483 -0.000692 0.390530
2 9 0 0.003494 -1.240362 -0.612726
3 9 0 1.667747 0.003954 0.266841
4 9 0 -1.668324 -0.000173 0.266023
5 9 0 -0.002059 1.237812 -0.614415
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3005606 3.9608397 3.0804763
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.7983984037 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000239 0.000006 0.000115 Ang= -0.03 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.459522127 A.U. after 8 cycles
NFock= 8 Conv=0.67D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.000410575 -0.000290817 0.000435901
2 9 0.000362538 0.000073539 -0.000487042
3 9 -0.000099475 0.000025908 -0.000118980
4 9 -0.000377358 -0.000055016 0.000186283
5 9 -0.000296281 0.000246385 -0.000016163
-------------------------------------------------------------------
Cartesian Forces: Max 0.000487042 RMS 0.000279381
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000485025 RMS 0.000232740
Search for a local minimum.
Step number 21 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 9 8 11 10 13
12 14 16 17 18
19 20 21
DE= -2.84D-06 DEPred=-2.19D-06 R= 1.30D+00
TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 4.3025D-01 5.1215D-02
Trust test= 1.30D+00 RLast= 1.71D-02 DXMaxT set to 2.56D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.48394
R2 0.04073 0.34660
R3 0.00567 0.00113 0.38010
R4 0.07638 -0.11318 0.02249 0.44193
A1 -0.02454 -0.01958 0.00127 -0.00542 0.25270
A2 0.05528 -0.01331 -0.03286 0.00367 0.07178
A3 0.03332 0.02870 0.02302 -0.03497 -0.00343
A4 0.04334 0.01576 -0.03322 0.04476 -0.08978
A5 0.03810 -0.00429 0.05368 0.00671 -0.07159
A6 -0.00239 -0.05948 -0.02657 -0.06644 0.03995
D1 -0.01356 0.00401 -0.00397 0.00212 0.02489
D2 0.03966 -0.03166 0.04736 0.02505 -0.02837
D3 0.03830 -0.02314 0.06158 0.02489 -0.00946
D4 -0.00136 0.00852 0.01423 -0.00016 0.01892
A2 A3 A4 A5 A6
A2 0.23750
A3 0.01210 0.21794
A4 -0.06981 0.10035 0.19538
A5 0.08011 0.01944 -0.01731 0.21671
A6 -0.03022 -0.01948 -0.03232 -0.10725 0.25799
D1 0.01512 0.01138 -0.00370 -0.00829 -0.00893
D2 0.05783 -0.02189 -0.02575 -0.03397 0.03186
D3 0.06480 0.02604 0.00089 -0.02787 0.02190
D4 0.00697 0.04793 0.02664 0.00610 -0.00996
D1 D2 D3 D4
D1 0.01000
D2 -0.00455 0.10437
D3 0.00366 0.06681 0.10454
D4 0.00821 -0.01635 0.01651 0.05407
ITU= 1 1 1 1 0 0 -1 0 -1 0 0 0 0 1 1
Eigenvalues --- 0.00458 0.05431 0.19210 0.24453 0.27588
Eigenvalues --- 0.33967 0.41977 0.49775 0.59747
En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18
RFO step: Lambda=-1.24661627D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.93000 -0.83929 -0.34061 0.24989
Iteration 1 RMS(Cart)= 0.00145742 RMS(Int)= 0.00001309
Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00001174
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001174
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.01370 -0.00049 0.00033 -0.00047 -0.00014 3.01355
R2 3.16116 -0.00012 -0.00053 -0.00043 -0.00095 3.16021
R3 3.16053 -0.00009 0.00023 -0.00017 0.00007 3.16060
R4 3.01399 -0.00038 -0.00009 -0.00114 -0.00123 3.01276
A1 1.52394 0.00027 -0.00038 0.00027 -0.00010 1.52384
A2 1.52668 -0.00031 -0.00136 -0.00079 -0.00214 1.52454
A3 1.77955 -0.00005 0.00069 -0.00154 -0.00084 1.77871
A4 2.99304 -0.00004 -0.00003 0.00028 0.00022 2.99326
A5 1.52302 -0.00013 0.00028 0.00107 0.00135 1.52437
A6 1.52264 0.00011 0.00143 -0.00040 0.00102 1.52366
D1 -0.91247 0.00011 0.01444 0.00584 0.02028 -0.89219
D2 -1.51270 -0.00025 0.00037 -0.00060 -0.00024 -1.51294
D3 1.51542 -0.00029 -0.00112 -0.00080 -0.00192 1.51351
D4 3.02812 -0.00004 -0.00150 -0.00020 -0.00168 3.02644
Item Value Threshold Converged?
Maximum Force 0.000485 0.000450 NO
RMS Force 0.000233 0.000300 YES
Maximum Displacement 0.002855 0.001800 NO
RMS Displacement 0.001459 0.001200 NO
Predicted change in Energy=-1.827914D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.505730 0.690952 -0.283087
2 9 0 -1.749335 -0.152416 0.251010
3 9 0 -0.289740 1.219456 1.288743
4 9 0 -0.725296 -0.065791 -1.758365
5 9 0 0.705779 -0.314683 -0.032713
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.594704 0.000000
3 F 1.672310 2.255956 0.000000
4 F 1.672517 2.256933 3.335631 0.000000
5 F 1.594284 2.476774 2.256299 2.255614 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000033 0.000121 0.390571
2 9 0 0.001292 -1.238761 -0.613546
3 9 0 1.667746 0.001197 0.266667
4 9 0 -1.667885 -0.000663 0.266630
5 9 0 -0.001213 1.238012 -0.614099
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3044247 3.9611810 3.0822508
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8568217374 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000332 -0.000194 0.000438 Ang= -0.07 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.459524395 A.U. after 8 cycles
NFock= 8 Conv=0.91D-08 -V/T= 2.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.000166903 -0.000242515 0.000045558
2 9 0.000225931 0.000145996 -0.000202451
3 9 0.000054815 0.000015808 0.000076518
4 9 -0.000092892 -0.000006994 0.000019094
5 9 -0.000020951 0.000087705 0.000061281
-------------------------------------------------------------------
Cartesian Forces: Max 0.000242515 RMS 0.000124400
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000321202 RMS 0.000114520
Search for a local minimum.
Step number 22 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 9 8 11 10 13
12 14 16 17 18
19 20 21 22
DE= -2.27D-06 DEPred=-1.83D-06 R= 1.24D+00
TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 4.3025D-01 6.2112D-02
Trust test= 1.24D+00 RLast= 2.07D-02 DXMaxT set to 2.56D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.44429
R2 0.02393 0.35188
R3 -0.00521 -0.00227 0.37873
R4 0.02879 -0.11173 0.01012 0.42226
A1 -0.00928 -0.02517 -0.01211 0.00911 0.24629
A2 0.02415 -0.00706 -0.02750 -0.01565 0.08070
A3 0.00836 0.03793 0.01362 -0.03520 -0.00880
A4 0.03580 0.01014 -0.03782 0.03672 -0.08599
A5 0.03578 -0.00977 0.05846 -0.00554 -0.07459
A6 -0.01218 -0.05388 -0.03652 -0.05581 0.04347
D1 -0.00025 0.00244 -0.00075 0.00472 0.02184
D2 0.01065 -0.03081 0.05201 0.00303 -0.02210
D3 0.01067 -0.02145 0.06834 0.00363 -0.00607
D4 0.00003 0.00936 0.01633 0.00060 0.01603
A2 A3 A4 A5 A6
A2 0.21808
A3 0.01847 0.19398
A4 -0.07238 0.09980 0.19058
A5 0.07804 0.01496 -0.01756 0.22366
A6 -0.03348 -0.01540 -0.02962 -0.11656 0.26711
D1 0.01617 0.00926 -0.00036 -0.00313 -0.01558
D2 0.04501 -0.02350 -0.03172 -0.03491 0.03030
D3 0.05350 0.02922 -0.00540 -0.02938 0.01934
D4 0.00849 0.05272 0.02632 0.00553 -0.01095
D1 D2 D3 D4
D1 0.00985
D2 -0.00068 0.09568
D3 0.00803 0.05985 0.10067
D4 0.00870 -0.01462 0.01961 0.05544
ITU= 1 1 1 1 1 0 0 -1 0 -1 0 0 0 0 1
Eigenvalues --- 0.00493 0.04113 0.18556 0.24882 0.26944
Eigenvalues --- 0.33389 0.43139 0.49602 0.51626
En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18
RFO step: Lambda=-2.89599751D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.03000 0.20765 -0.38895 -0.03728 0.18859
Iteration 1 RMS(Cart)= 0.00050048 RMS(Int)= 0.00000287
Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000282
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.01355 -0.00032 -0.00065 -0.00025 -0.00091 3.01265
R2 3.16021 0.00008 -0.00013 0.00041 0.00028 3.16049
R3 3.16060 0.00000 -0.00011 0.00007 -0.00004 3.16056
R4 3.01276 -0.00006 -0.00010 0.00009 -0.00002 3.01274
A1 1.52384 0.00008 0.00042 -0.00020 0.00023 1.52407
A2 1.52454 -0.00009 -0.00045 -0.00006 -0.00052 1.52403
A3 1.77871 0.00007 0.00029 0.00011 0.00040 1.77911
A4 2.99326 -0.00001 0.00000 -0.00019 -0.00019 2.99307
A5 1.52437 -0.00014 -0.00037 0.00006 -0.00031 1.52406
A6 1.52366 0.00014 0.00045 -0.00003 0.00041 1.52408
D1 -0.89219 0.00001 0.00022 0.00124 0.00146 -0.89073
D2 -1.51294 -0.00005 -0.00034 0.00020 -0.00014 -1.51308
D3 1.51351 -0.00007 -0.00039 -0.00008 -0.00046 1.51304
D4 3.02644 -0.00002 -0.00005 -0.00027 -0.00032 3.02612
Item Value Threshold Converged?
Maximum Force 0.000321 0.000450 YES
RMS Force 0.000115 0.000300 YES
Maximum Displacement 0.001074 0.001800 YES
RMS Displacement 0.000500 0.001200 YES
Predicted change in Energy=-2.241414D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5947 -DE/DX = -0.0003 !
! R2 R(1,3) 1.6723 -DE/DX = 0.0001 !
! R3 R(1,4) 1.6725 -DE/DX = 0.0 !
! R4 R(1,5) 1.5943 -DE/DX = -0.0001 !
! A1 A(2,1,3) 87.3096 -DE/DX = 0.0001 !
! A2 A(2,1,4) 87.3498 -DE/DX = -0.0001 !
! A3 A(2,1,5) 101.9124 -DE/DX = 0.0001 !
! A4 A(3,1,4) 171.5011 -DE/DX = 0.0 !
! A5 A(3,1,5) 87.3399 -DE/DX = -0.0001 !
! A6 A(4,1,5) 87.2995 -DE/DX = 0.0001 !
! D1 D(2,1,4,3) -51.1187 -DE/DX = 0.0 !
! D2 D(2,1,5,3) -86.685 -DE/DX = -0.0001 !
! D3 D(2,1,5,4) 86.7176 -DE/DX = -0.0001 !
! D4 D(3,1,5,4) 173.4025 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 -0.505730 0.690952 -0.283087
2 9 0 -1.749335 -0.152416 0.251010
3 9 0 -0.289740 1.219456 1.288743
4 9 0 -0.725296 -0.065791 -1.758365
5 9 0 0.705779 -0.314683 -0.032713
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.594704 0.000000
3 F 1.672310 2.255956 0.000000
4 F 1.672517 2.256933 3.335631 0.000000
5 F 1.594284 2.476774 2.256299 2.255614 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000033 0.000121 0.390571
2 9 0 0.001292 -1.238761 -0.613546
3 9 0 1.667746 0.001197 0.266667
4 9 0 -1.667885 -0.000663 0.266630
5 9 0 -0.001213 1.238012 -0.614099
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3044247 3.9611810 3.0822508
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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)
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) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -89.19358 -24.77402 -24.77392 -24.70223 -24.70215
Alpha occ. eigenvalues -- -8.21384 -6.17946 -6.17806 -6.17181 -1.32209
Alpha occ. eigenvalues -- -1.26031 -1.19450 -1.17974 -0.78963 -0.61586
Alpha occ. eigenvalues -- -0.59429 -0.57938 -0.50823 -0.49109 -0.47590
Alpha occ. eigenvalues -- -0.47345 -0.42577 -0.41715 -0.40579 -0.39776
Alpha occ. eigenvalues -- -0.34281
Alpha virt. eigenvalues -- -0.07953 -0.00776 0.05873 0.25353 0.29949
Alpha virt. eigenvalues -- 0.30264 0.30589 0.54170 0.56898 0.57817
Alpha virt. eigenvalues -- 0.80838 0.84312 1.07954 1.09460 1.10542
Alpha virt. eigenvalues -- 1.12452 1.12695 1.17991 1.18742 1.19760
Alpha virt. eigenvalues -- 1.29229 1.30480 1.34385 1.41905 1.44843
Alpha virt. eigenvalues -- 1.45636 1.73013 1.73331 1.73729 1.74133
Alpha virt. eigenvalues -- 1.76650 1.79790 1.80384 1.83026 1.84569
Alpha virt. eigenvalues -- 1.85305 1.96413 1.97138 1.98574 1.99012
Alpha virt. eigenvalues -- 1.99597 2.03678 2.04296 2.14828 2.37952
Alpha virt. eigenvalues -- 2.42486 2.72756 2.80275 3.77382 3.89093
Alpha virt. eigenvalues -- 4.08401 4.37811 4.90058
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -89.19358 -24.77402 -24.77392 -24.70223 -24.70215
1 1 S 1S 0.99613 0.00001 0.00001 0.00000 0.00000
2 2S 0.01486 0.00003 0.00003 0.00002 0.00002
3 2PX 0.00000 0.00000 0.00000 -0.00010 0.00010
4 2PY 0.00000 -0.00011 0.00011 0.00000 0.00000
5 2PZ -0.00016 0.00007 0.00007 0.00001 0.00001
6 3S -0.02391 -0.00014 -0.00014 -0.00056 -0.00056
7 3PX 0.00000 0.00000 0.00000 0.00019 -0.00019
8 3PY 0.00000 0.00042 -0.00042 0.00000 0.00000
9 3PZ 0.00014 -0.00025 -0.00025 -0.00003 -0.00003
10 4S 0.00194 -0.00172 -0.00171 -0.00079 -0.00078
11 4PX 0.00000 0.00000 0.00000 -0.00115 0.00117
12 4PY 0.00000 -0.00039 0.00039 0.00000 0.00000
13 4PZ 0.00032 0.00084 0.00084 0.00022 0.00022
14 5XX 0.00850 0.00010 0.00011 0.00081 0.00080
15 5YY 0.00854 0.00049 0.00049 0.00018 0.00018
16 5ZZ 0.00854 0.00040 0.00040 0.00019 0.00018
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 -0.00005 0.00005
19 5YZ 0.00000 -0.00040 0.00040 0.00000 0.00000
20 2 F 1S -0.00002 0.00089 0.99293 -0.00004 -0.00004
21 2S -0.00010 -0.00029 0.01924 -0.00009 -0.00008
22 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001
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24 2PZ -0.00001 0.00001 0.00043 0.00000 0.00000
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27 3PY 0.00025 0.00018 -0.00006 0.00003 0.00003
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37 2PX -0.00001 0.00001 0.00001 -0.00048 -0.00005
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43 3PZ -0.00003 0.00000 0.00000 -0.00002 -0.00009
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54 2PZ 0.00001 0.00000 0.00000 0.00002 0.00003
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58 3PZ -0.00003 0.00000 0.00000 -0.00009 -0.00002
59 4XX -0.00010 -0.00017 -0.00017 0.00019 -0.00853
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61 4ZZ 0.00004 -0.00015 -0.00014 0.00032 -0.00833
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63 4XZ -0.00002 0.00005 0.00005 -0.00003 -0.00002
64 4YZ 0.00000 0.00005 -0.00005 0.00000 0.00000
65 5 F 1S -0.00002 0.99293 -0.00100 -0.00004 -0.00004
66 2S -0.00010 0.01924 -0.00033 -0.00009 -0.00009
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68 2PY 0.00003 -0.00051 0.00000 0.00000 0.00000
69 2PZ -0.00001 0.00043 0.00000 0.00000 0.00000
70 3S 0.00066 0.01648 0.00118 0.00047 0.00046
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72 3PY -0.00025 0.00006 -0.00018 -0.00003 -0.00003
73 3PZ 0.00013 -0.00017 0.00007 0.00000 0.00000
74 4XX -0.00006 -0.00830 -0.00017 -0.00017 -0.00017
75 4YY -0.00015 -0.00848 -0.00023 -0.00009 -0.00009
76 4ZZ -0.00014 -0.00844 -0.00017 -0.00007 -0.00007
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79 4YZ 0.00012 0.00019 -0.00004 0.00003 0.00003
6 7 8 9 10
O O O O O
Eigenvalues -- -8.21384 -6.17946 -6.17806 -6.17181 -1.32209
1 1 S 1S -0.27997 0.00000 0.00000 -0.00566 0.03192
2 2S 1.02288 -0.00001 0.00000 0.02153 -0.14256
3 2PX 0.00000 -0.00104 0.99099 -0.00012 -0.00002
4 2PY 0.00000 0.99102 0.00104 0.00025 -0.00014
5 2PZ -0.01922 -0.00025 0.00012 0.99130 0.04736
6 3S 0.06801 0.00000 0.00000 -0.00064 0.28278
7 3PX 0.00000 -0.00003 0.03124 0.00000 0.00005
8 3PY 0.00000 0.03126 0.00003 0.00001 0.00027
9 3PZ -0.00358 -0.00001 0.00000 0.02912 -0.09512
10 4S -0.00893 0.00000 0.00000 -0.00744 0.00579
11 4PX 0.00000 0.00001 -0.00425 0.00000 0.00000
12 4PY 0.00000 -0.00593 -0.00001 0.00000 -0.00001
13 4PZ -0.00067 0.00000 0.00000 -0.00333 0.01373
14 5XX -0.01323 0.00000 0.00000 0.00213 -0.01001
15 5YY -0.01373 0.00000 0.00000 0.00025 0.00602
16 5ZZ -0.01461 0.00000 0.00000 -0.00214 -0.00374
17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00003
18 5XZ 0.00000 0.00000 -0.00218 0.00000 0.00000
19 5YZ 0.00000 -0.00439 0.00000 0.00000 -0.00012
20 2 F 1S 0.00008 0.00005 0.00000 -0.00033 -0.13296
21 2S 0.00089 -0.00089 0.00000 -0.00260 0.29577
22 2PX 0.00000 0.00000 0.00004 0.00000 -0.00005
23 2PY 0.00023 -0.00024 0.00000 -0.00041 0.05692
24 2PZ 0.00015 -0.00023 0.00000 -0.00010 0.04173
25 3S -0.00334 0.00292 0.00000 0.00915 0.27491
26 3PX 0.00000 0.00000 -0.00067 0.00000 -0.00003
27 3PY -0.00227 0.00286 0.00000 0.00339 0.03382
28 3PZ -0.00158 0.00272 0.00000 0.00153 0.02398
29 4XX 0.00069 -0.00056 0.00000 -0.00181 0.00297
30 4YY 0.00001 0.00009 0.00000 -0.00052 0.01634
31 4ZZ 0.00036 0.00052 0.00000 -0.00214 0.01146
32 4XY 0.00000 0.00000 -0.00076 0.00000 -0.00002
33 4XZ 0.00000 0.00000 -0.00060 0.00000 -0.00001
34 4YZ -0.00045 0.00107 0.00000 0.00022 0.01106
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36 2S 0.00031 0.00000 0.00139 -0.00074 0.11937
37 2PX -0.00016 0.00000 -0.00036 -0.00001 -0.03419
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39 2PZ 0.00001 0.00000 0.00003 0.00007 -0.00301
40 3S -0.00104 0.00000 -0.00454 0.00308 0.10704
41 3PX 0.00216 0.00000 0.00401 -0.00048 -0.01768
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43 3PZ -0.00004 0.00000 -0.00030 -0.00050 -0.00200
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52 2PX 0.00016 0.00000 -0.00036 0.00001 0.03414
53 2PY 0.00000 0.00000 0.00000 0.00000 0.00004
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55 3S -0.00104 0.00000 0.00454 0.00308 0.10688
56 3PX -0.00216 0.00000 0.00401 0.00047 0.01766
57 3PY 0.00000 -0.00023 0.00000 0.00000 0.00001
58 3PZ -0.00004 0.00000 0.00030 -0.00050 -0.00200
59 4XX -0.00086 0.00000 0.00065 -0.00057 0.00983
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61 4ZZ 0.00024 0.00000 -0.00098 -0.00049 0.00249
62 4XY 0.00000 -0.00073 0.00000 0.00000 0.00000
63 4XZ 0.00000 0.00000 0.00004 -0.00074 0.00034
64 4YZ 0.00000 -0.00013 0.00000 0.00000 0.00000
65 5 F 1S 0.00008 -0.00005 0.00000 -0.00033 -0.13357
66 2S 0.00089 0.00089 0.00000 -0.00260 0.29717
67 2PX 0.00000 0.00000 0.00004 0.00000 0.00006
68 2PY -0.00023 -0.00024 0.00000 0.00041 -0.05713
69 2PZ 0.00015 0.00023 0.00000 -0.00010 0.04197
70 3S -0.00334 -0.00292 0.00000 0.00916 0.27612
71 3PX 0.00000 0.00000 -0.00067 0.00000 0.00004
72 3PY 0.00228 0.00286 0.00000 -0.00339 -0.03392
73 3PZ -0.00159 -0.00272 0.00000 0.00153 0.02410
74 4XX 0.00069 0.00056 0.00000 -0.00181 0.00300
75 4YY 0.00001 -0.00008 0.00000 -0.00052 0.01640
76 4ZZ 0.00036 -0.00052 0.00000 -0.00214 0.01153
77 4XY 0.00000 0.00000 0.00076 0.00000 -0.00002
78 4XZ 0.00000 0.00000 -0.00060 0.00000 0.00001
79 4YZ 0.00045 0.00107 0.00000 -0.00022 -0.01110
11 12 13 14 15
O O O O O
Eigenvalues -- -1.26031 -1.19450 -1.17974 -0.78963 -0.61586
1 1 S 1S 0.00006 0.00003 0.01072 0.06580 -0.00003
2 2S -0.00025 -0.00015 -0.04778 -0.28582 0.00013
3 2PX -0.00010 -0.07048 0.00024 -0.00001 0.00027
4 2PY 0.06531 -0.00008 -0.00002 -0.00001 -0.16408
5 2PZ 0.00004 -0.00008 -0.01820 0.01740 0.00012
6 3S 0.00051 0.00030 0.09722 0.71058 -0.00033
7 3PX 0.00021 0.14542 -0.00051 0.00002 -0.00071
8 3PY -0.13155 0.00016 0.00004 0.00003 0.42436
9 3PZ -0.00009 0.00015 0.03461 -0.04948 -0.00030
10 4S 0.00003 0.00005 0.01638 0.07645 -0.00017
11 4PX 0.00000 -0.00122 0.00000 -0.00001 -0.00002
12 4PY 0.00611 0.00000 0.00000 0.00000 0.03822
13 4PZ 0.00002 -0.00001 -0.00112 0.04098 -0.00002
14 5XX 0.00001 0.00020 0.05102 -0.01873 -0.00004
15 5YY 0.00002 -0.00011 -0.02764 -0.00534 0.00002
16 5ZZ -0.00004 -0.00009 -0.02282 -0.01019 0.00004
17 5XY 0.00000 0.00001 0.00006 -0.00001 0.00002
18 5XZ -0.00006 -0.01106 0.00004 0.00000 0.00010
19 5YZ 0.04808 -0.00003 0.00000 -0.00002 -0.06690
20 2 F 1S -0.16143 0.00040 0.07539 0.06733 -0.04901
21 2S 0.36555 -0.00090 -0.16884 -0.15613 0.09627
22 2PX -0.00004 0.01547 -0.00003 -0.00016 0.00008
23 2PY 0.04625 -0.00006 -0.01085 0.14516 -0.22767
24 2PZ 0.04200 -0.00005 -0.00691 0.11601 -0.29145
25 3S 0.33682 -0.00092 -0.17249 -0.18896 0.19114
26 3PX -0.00003 0.00809 -0.00001 -0.00010 0.00003
27 3PY 0.02685 -0.00006 -0.01122 0.08275 -0.12924
28 3PZ 0.02391 -0.00005 -0.00773 0.06181 -0.17318
29 4XX 0.00591 0.00000 0.00021 -0.00595 -0.00282
30 4YY 0.01676 -0.00003 -0.00642 0.00516 -0.00956
31 4ZZ 0.01315 -0.00002 -0.00450 0.00120 -0.01492
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33 4XZ -0.00001 0.00045 0.00000 -0.00001 0.00001
34 4YZ 0.00954 -0.00002 -0.00357 0.00872 -0.01295
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37 2PX -0.00011 -0.05337 -0.04419 -0.11854 0.00035
38 2PY -0.00860 -0.00003 -0.00002 -0.00007 0.08523
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51 2S 0.00015 -0.35248 0.32789 -0.12974 -0.00007
52 2PX 0.00004 -0.05304 0.04456 0.11845 0.00013
53 2PY -0.00859 -0.00002 0.00002 0.00005 0.08513
54 2PZ 0.00001 -0.00252 0.00601 0.00927 -0.00006
55 3S 0.00016 -0.34573 0.32569 -0.18264 -0.00008
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57 3PY -0.00384 -0.00001 0.00002 0.00001 0.05276
58 3PZ 0.00000 -0.00128 0.00325 0.00313 -0.00004
59 4XX 0.00001 -0.02140 0.01695 0.01032 0.00000
60 4YY 0.00000 -0.00421 0.00383 -0.00014 0.00000
61 4ZZ 0.00000 -0.00375 0.00348 0.00044 0.00000
62 4XY 0.00001 -0.00001 0.00001 0.00000 0.00545
63 4XZ 0.00000 -0.00066 0.00039 0.00099 0.00000
64 4YZ 0.00062 0.00000 0.00000 0.00000 0.00092
65 5 F 1S 0.16094 0.00022 0.07531 0.06739 0.04901
66 2S -0.36448 -0.00049 -0.16864 -0.15625 -0.09626
67 2PX -0.00004 0.01550 -0.00008 0.00016 0.00012
68 2PY 0.04604 0.00005 0.01083 -0.14529 -0.22762
69 2PZ -0.04191 -0.00002 -0.00690 0.11626 0.29190
70 3S -0.33576 -0.00050 -0.17230 -0.18916 -0.19117
71 3PX -0.00003 0.00810 -0.00005 0.00009 0.00006
72 3PY 0.02671 0.00004 0.01121 -0.08280 -0.12918
73 3PZ -0.02384 -0.00002 -0.00772 0.06193 0.17344
74 4XX -0.00590 0.00000 0.00021 -0.00596 0.00282
75 4YY -0.01670 -0.00002 -0.00641 0.00516 0.00954
76 4ZZ -0.01312 -0.00001 -0.00450 0.00122 0.01494
77 4XY 0.00001 -0.00077 0.00001 -0.00001 0.00000
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79 4YZ 0.00951 0.00001 0.00357 -0.00874 -0.01296
16 17 18 19 20
O O O O O
Eigenvalues -- -0.59429 -0.57938 -0.50823 -0.49109 -0.47590
1 1 S 1S 0.00000 0.01790 0.00001 -0.00892 0.00002
2 2S 0.00000 -0.08082 -0.00005 0.04205 -0.00009
3 2PX -0.16386 0.00007 0.00020 0.00004 0.06269
4 2PY -0.00028 -0.00011 0.00001 0.00006 0.00003
5 2PZ -0.00008 -0.16190 -0.00002 0.04375 -0.00009
6 3S 0.00000 0.19427 0.00005 -0.08994 0.00021
7 3PX 0.42852 -0.00019 -0.00054 -0.00009 -0.16811
8 3PY 0.00073 0.00030 -0.00004 -0.00017 -0.00009
9 3PZ 0.00020 0.42087 0.00006 -0.11307 0.00023
10 4S 0.00001 0.09882 0.00022 -0.09800 0.00019
11 4PX 0.02143 -0.00001 -0.00003 0.00004 0.01975
12 4PY 0.00009 0.00012 0.00003 0.00018 0.00024
13 4PZ 0.00003 0.09960 -0.00005 0.03882 -0.00002
14 5XX 0.00006 0.03512 -0.00013 -0.07790 0.00009
15 5YY -0.00002 0.01269 0.00009 0.09955 -0.00010
16 5ZZ -0.00004 -0.06743 0.00002 -0.01977 0.00001
17 5XY 0.00006 0.00002 0.08653 -0.00015 -0.00015
18 5XZ -0.04351 0.00004 -0.00009 -0.00008 -0.06288
19 5YZ -0.00009 0.00000 0.00002 0.00008 0.00006
20 2 F 1S -0.00005 -0.02219 0.00000 0.00478 0.00000
21 2S 0.00011 0.04058 0.00003 -0.01655 -0.00001
22 2PX 0.20548 0.00014 -0.39576 0.00021 0.33470
23 2PY -0.00015 -0.30984 -0.00026 -0.03233 0.00112
24 2PZ -0.00028 0.06200 -0.00014 0.40723 -0.00096
25 3S 0.00021 0.09699 -0.00009 0.01365 0.00006
26 3PX 0.13687 0.00008 -0.28563 0.00016 0.24165
27 3PY -0.00009 -0.20043 -0.00020 -0.02681 0.00078
28 3PZ -0.00017 0.05480 -0.00011 0.28954 -0.00066
29 4XX -0.00002 -0.00221 0.00004 -0.00559 -0.00002
30 4YY 0.00000 -0.02379 0.00000 -0.01110 0.00006
31 4ZZ -0.00001 0.00724 0.00001 0.01449 -0.00006
32 4XY 0.01125 0.00002 -0.01583 0.00002 0.01418
33 4XZ 0.00803 0.00000 -0.01575 -0.00001 0.00754
34 4YZ -0.00001 -0.00264 -0.00002 0.01268 0.00000
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36 2S -0.11417 -0.02927 0.00010 0.02239 0.00860
37 2PX -0.29913 -0.08299 0.00044 0.20169 0.18608
38 2PY -0.00005 0.00003 0.20581 0.00009 -0.00043
39 2PZ -0.01274 0.13119 -0.00021 -0.04845 -0.24222
40 3S -0.17248 -0.05583 0.00016 0.07980 0.04818
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42 3PY -0.00002 0.00002 0.16445 0.00005 -0.00037
43 3PZ -0.01729 0.08397 -0.00016 -0.03369 -0.18663
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52 2PX -0.29886 0.08322 0.00052 -0.20140 0.18657
53 2PY -0.00014 0.00016 -0.20556 -0.00006 0.00039
54 2PZ 0.01282 0.13101 0.00048 -0.04795 0.24213
55 3S 0.17238 -0.05596 -0.00021 0.07976 -0.04840
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57 3PY -0.00009 0.00011 -0.16427 -0.00005 0.00030
58 3PZ 0.01734 0.08383 0.00036 -0.03331 0.18657
59 4XX -0.01616 0.00491 0.00006 -0.01430 0.01931
60 4YY 0.00106 0.00243 0.00000 -0.00148 0.00082
61 4ZZ 0.00212 -0.00032 0.00001 -0.00695 0.00354
62 4XY -0.00001 0.00001 -0.01521 -0.00001 0.00003
63 4XZ 0.00247 0.00866 0.00003 -0.00233 0.01512
64 4YZ 0.00000 0.00000 0.00246 0.00000 0.00001
65 5 F 1S 0.00002 -0.02217 0.00000 0.00474 0.00000
66 2S -0.00004 0.04054 0.00003 -0.01645 0.00003
67 2PX 0.20606 -0.00043 0.39656 0.00057 0.33360
68 2PY 0.00021 0.31030 0.00041 0.03449 0.00125
69 2PZ 0.00021 0.06228 -0.00025 0.40810 0.00012
70 3S -0.00007 0.09688 -0.00007 0.01366 -0.00010
71 3PX 0.13725 -0.00028 0.28621 0.00040 0.24084
72 3PY 0.00014 0.20073 0.00030 0.02830 0.00087
73 3PZ 0.00014 0.05499 -0.00018 0.29010 0.00006
74 4XX 0.00002 -0.00221 0.00004 -0.00558 0.00004
75 4YY -0.00003 -0.02382 -0.00001 -0.01121 -0.00006
76 4ZZ 0.00001 0.00728 0.00000 0.01458 0.00003
77 4XY -0.01127 0.00003 -0.01585 -0.00002 -0.01414
78 4XZ 0.00806 -0.00001 0.01579 0.00003 0.00750
79 4YZ 0.00000 0.00266 0.00002 -0.01264 0.00003
21 22 23 24 25
O O O O O
Eigenvalues -- -0.47345 -0.42577 -0.41715 -0.40579 -0.39776
1 1 S 1S 0.00001 0.00663 0.00000 0.00002 -0.00001
2 2S -0.00004 -0.03198 0.00000 -0.00007 0.00004
3 2PX -0.00013 0.00002 -0.00001 -0.01174 0.00001
4 2PY -0.00875 -0.00001 -0.00979 0.00001 -0.00003
5 2PZ 0.00002 -0.04308 0.00000 -0.00010 0.00004
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42 3PY 0.02893 -0.00010 0.31016 -0.00095 -0.29653
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O V V V V
Eigenvalues -- -0.34281 -0.07953 -0.00776 0.05873 0.25353
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9 3PZ 0.36755 0.00046 -0.66939 -0.00026 -0.66324
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12 4PY 0.00002 0.60096 0.00083 0.00000 0.00145
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20 2 F 1S 0.00829 -0.04083 0.04460 0.00005 0.03592
21 2S -0.00789 0.03130 -0.10165 -0.00003 -0.08294
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23 2PY -0.01726 0.08086 -0.30933 -0.00025 -0.05529
24 2PZ -0.13423 0.24234 -0.11055 -0.00016 0.02093
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68 2PY 0.01710 0.08006 0.30935 0.00000 0.05497
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71 3PX -0.00006 -0.00020 -0.00027 -0.14065 -0.00020
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V V V V V
Eigenvalues -- 0.29949 0.30264 0.30589 0.54170 0.56898
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3 2PX 0.00005 0.21248 0.00062 -0.00006 -0.04762
4 2PY 0.26145 -0.00016 -0.00041 0.00002 -0.00006
5 2PZ 0.00003 -0.00055 0.17654 0.00001 0.00000
6 3S 0.00214 -0.00187 0.72131 0.00029 0.00000
7 3PX -0.00028 -0.94168 -0.00277 0.00026 0.23228
8 3PY -1.09759 0.00064 0.00165 -0.00007 0.00027
9 3PZ -0.00029 0.00245 -0.79005 -0.00008 0.00000
10 4S -0.00478 0.00428 -1.63088 -0.00085 -0.00006
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12 4PY 1.56648 -0.00066 -0.00220 0.00009 -0.00023
13 4PZ 0.00241 -0.00500 1.70886 0.00049 0.00005
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17 5XY -0.00004 -0.00001 -0.00002 0.81132 -0.00089
18 5XZ 0.00025 0.17226 0.00048 0.00090 0.78933
19 5YZ 0.01267 0.00014 0.00013 0.00002 0.00083
20 2 F 1S -0.01881 0.00016 -0.05052 -0.00003 -0.00002
21 2S -0.10307 0.00025 -0.01801 0.00019 -0.00008
22 2PX 0.00009 -0.03857 -0.00016 0.20702 0.21621
23 2PY -0.17738 0.00044 -0.06295 0.00031 0.00016
24 2PZ -0.07780 0.00043 -0.11085 -0.00012 0.00004
25 3S 0.55887 -0.00319 0.82459 0.00012 0.00031
26 3PX -0.00016 -0.17269 -0.00073 -0.06398 -0.05203
27 3PY -0.07222 -0.00058 0.19913 0.00005 0.00001
28 3PZ 0.04405 -0.00005 0.00105 0.00013 0.00003
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31 4ZZ -0.04233 0.00028 -0.07405 0.00007 -0.00009
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61 4ZZ -0.00018 -0.09448 -0.03549 -0.00011 -0.05991
62 4XY -0.02866 0.00008 0.00008 -0.10731 0.00011
63 4XZ -0.00004 -0.01625 -0.02078 -0.00010 -0.10579
64 4YZ 0.00526 -0.00002 -0.00003 -0.00352 -0.00003
65 5 F 1S 0.01854 0.00011 -0.05058 -0.00003 0.00001
66 2S 0.10331 -0.00007 -0.01843 0.00021 0.00012
67 2PX 0.00010 -0.03847 -0.00008 -0.20655 0.21684
68 2PY -0.17738 0.00002 0.06363 -0.00034 0.00021
69 2PZ 0.07760 0.00021 -0.11123 -0.00012 0.00006
70 3S -0.55530 -0.00147 0.82670 0.00004 -0.00029
71 3PX -0.00015 -0.17267 -0.00029 0.06374 -0.05215
72 3PY -0.07348 0.00049 -0.19875 -0.00005 -0.00005
73 3PZ -0.04361 0.00011 0.00121 0.00013 -0.00004
74 4XX 0.06336 0.00005 -0.06480 0.00017 -0.00008
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76 4ZZ 0.04210 0.00017 -0.07418 0.00008 0.00005
77 4XY 0.00006 0.04130 0.00007 -0.05863 0.07923
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36 37 38 39 40
V V V V V
Eigenvalues -- 0.57817 0.80838 0.84312 1.07954 1.09460
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2 2S 0.01641 0.00006 0.00319 0.00054 -0.00006
3 2PX 0.00002 -0.00005 -0.00005 0.00001 0.00002
4 2PY -0.00001 0.03361 0.00010 -0.00006 0.00000
5 2PZ -0.06731 -0.00008 -0.01345 -0.01874 -0.00005
6 3S 0.08952 -0.00007 -0.09057 0.06355 -0.00064
7 3PX -0.00008 0.00013 0.00022 -0.00004 -0.00013
8 3PY 0.00003 -0.09069 -0.00038 0.00029 -0.00003
9 3PZ 0.26684 0.00035 0.05049 0.11927 0.00037
10 4S -0.26117 -0.00032 0.01899 -0.18076 0.00119
11 4PX 0.00010 0.00024 -0.00002 -0.00002 -0.00053
12 4PY -0.00003 -0.12298 -0.00001 -0.00068 -0.00008
13 4PZ -0.09791 -0.00010 0.06599 -0.12150 -0.00043
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17 5XY 0.00108 0.00000 0.00114 0.00023 -0.46682
18 5XZ -0.00017 -0.00085 -0.00003 0.00000 0.00068
19 5YZ 0.00042 0.89335 0.00168 0.00023 0.00005
20 2 F 1S -0.01006 0.01112 -0.01185 0.03200 0.00009
21 2S 0.08121 -0.60895 0.16799 0.52667 0.00157
22 2PX 0.00016 0.00002 -0.00014 -0.00050 0.46826
23 2PY -0.13439 -0.06734 0.04675 -0.32919 -0.00081
24 2PZ 0.24333 -0.04214 0.03326 -0.12156 0.00001
25 3S -0.02559 0.82609 -0.15160 -1.04916 -0.00328
26 3PX -0.00014 0.00021 -0.00010 0.00060 -0.54451
27 3PY 0.12815 -0.18858 0.10596 0.33234 0.00084
28 3PZ -0.03524 -0.15709 0.08987 0.10716 -0.00011
29 4XX 0.01723 -0.21135 0.11945 0.26022 0.00053
30 4YY 0.12004 -0.21224 0.03074 0.22381 0.00068
31 4ZZ -0.07128 -0.26444 0.01920 0.25055 0.00086
32 4XY -0.00013 0.00001 0.00014 -0.00005 0.03588
33 4XZ 0.00000 -0.00002 0.00007 -0.00009 0.03155
34 4YZ -0.03214 0.03909 -0.00394 0.01988 -0.00002
35 3 F 1S -0.00337 -0.00002 0.00919 -0.05190 -0.00002
36 2S 0.05857 0.00084 -0.58333 -0.74858 -0.00018
37 2PX -0.00903 -0.00036 0.12528 -0.33850 0.00038
38 2PY -0.00016 0.11938 0.00029 0.00023 -0.37101
39 2PZ 0.02626 0.00013 -0.05784 0.04928 0.00043
40 3S -0.04167 -0.00116 0.85011 1.56229 0.00044
41 3PX -0.02927 -0.00019 0.14679 0.24475 -0.00052
42 3PY 0.00004 -0.07291 -0.00005 -0.00027 0.40942
43 3PZ -0.00869 -0.00004 0.01395 -0.03279 -0.00046
44 4XX 0.02398 0.00016 -0.16077 -0.40681 -0.00019
45 4YY -0.00884 0.00042 -0.24469 -0.33975 -0.00009
46 4ZZ 0.04856 0.00033 -0.23933 -0.33140 0.00001
47 4XY -0.00005 0.03817 0.00014 -0.00009 0.03525
48 4XZ 0.00556 0.00004 -0.02646 0.01748 0.00000
49 4YZ 0.00003 0.04125 0.00007 0.00007 -0.07499
50 4 F 1S -0.00337 -0.00004 0.00918 -0.05190 0.00000
51 2S 0.05863 0.00120 -0.58326 -0.74867 -0.00002
52 2PX 0.00903 0.00017 -0.12532 0.33847 0.00005
53 2PY 0.00022 0.11937 0.00021 -0.00017 0.37087
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56 3PX 0.02927 0.00046 -0.14652 -0.24478 -0.00014
57 3PY -0.00007 -0.07291 -0.00025 0.00029 -0.40921
58 3PZ -0.00865 0.00006 0.01399 -0.03281 0.00069
59 4XX 0.02400 0.00034 -0.16071 -0.40687 -0.00003
60 4YY -0.00881 0.00046 -0.24466 -0.33979 -0.00007
61 4ZZ 0.04857 0.00045 -0.23931 -0.33144 -0.00005
62 4XY -0.00008 -0.03816 -0.00007 -0.00002 0.03522
63 4XZ -0.00552 0.00001 0.02647 -0.01748 -0.00007
64 4YZ 0.00000 0.04122 0.00006 -0.00014 0.07495
65 5 F 1S -0.01006 -0.01110 -0.01188 0.03185 0.00008
66 2S 0.08114 0.60861 0.17048 0.52421 0.00156
67 2PX -0.00026 0.00003 0.00014 0.00052 -0.46916
68 2PY 0.13467 -0.06694 -0.04691 0.32859 0.00088
69 2PZ 0.24330 0.04202 0.03334 -0.12083 -0.00002
70 3S -0.02545 -0.82551 -0.15512 -1.04396 -0.00322
71 3PX 0.00016 0.00019 0.00008 -0.00063 0.54575
72 3PY -0.12818 -0.18876 -0.10683 -0.33182 -0.00095
73 3PZ -0.03509 0.15728 0.09075 0.10648 -0.00003
74 4XX 0.01720 0.21096 0.12039 0.25915 0.00058
75 4YY 0.12009 0.21234 0.03168 0.22252 0.00066
76 4ZZ -0.07136 0.26445 0.02029 0.24948 0.00085
77 4XY -0.00016 -0.00001 0.00013 -0.00005 0.03595
78 4XZ 0.00001 -0.00003 -0.00005 0.00009 -0.03168
79 4YZ 0.03198 0.03908 0.00404 -0.01985 0.00002
41 42 43 44 45
V V V V V
Eigenvalues -- 1.10542 1.12452 1.12695 1.17991 1.18742
1 1 S 1S -0.00002 -0.00004 0.01364 -0.00524 0.00003
2 2S 0.00004 -0.00005 0.01673 0.00605 0.00000
3 2PX 0.00000 0.03453 0.00011 -0.00001 0.00029
4 2PY -0.03557 -0.00007 -0.00003 0.00013 0.02500
5 2PZ 0.00000 -0.00009 0.02616 -0.02735 0.00013
6 3S -0.00042 -0.00117 0.36846 -0.09781 0.00065
7 3PX -0.00006 -0.18879 -0.00059 0.00002 -0.00180
8 3PY 0.23438 0.00042 0.00028 -0.00079 -0.13713
9 3PZ -0.00009 0.00059 -0.17835 0.16601 -0.00078
10 4S 0.00034 0.00122 -0.42707 -0.15096 0.00010
11 4PX 0.00084 -0.18423 -0.00060 0.00000 0.00395
12 4PY -0.42991 -0.00006 -0.00016 -0.00248 -0.40174
13 4PZ 0.00038 0.00027 -0.06572 -0.04869 0.00066
14 5XX 0.00059 0.00016 -0.05787 -0.08193 0.00045
15 5YY -0.00005 0.00009 -0.04906 -0.26558 0.00150
16 5ZZ -0.00040 -0.00107 0.34408 0.22744 -0.00122
17 5XY -0.00002 0.00060 -0.00071 -0.00001 0.00001
18 5XZ -0.00090 0.41605 0.00130 -0.00004 -0.00115
19 5YZ 0.32264 0.00026 0.00031 0.00187 0.29855
20 2 F 1S 0.05771 0.00006 -0.00856 -0.00196 0.02797
21 2S 0.80786 0.00132 -0.24075 0.01272 0.25048
22 2PX 0.00072 -0.39609 -0.00088 0.00027 -0.00055
23 2PY -0.28103 -0.00237 0.45525 0.12372 0.28366
24 2PZ -0.43899 -0.00053 -0.01818 -0.49068 -0.17482
25 3S -1.76016 -0.00246 0.45829 0.01867 -0.69571
26 3PX -0.00081 0.48886 0.00118 -0.00043 0.00047
27 3PY 0.24935 0.00309 -0.59633 -0.10658 -0.43983
28 3PZ 0.41603 0.00079 0.00297 0.64315 0.08342
29 4XX 0.38842 0.00103 -0.13333 0.11332 -0.04042
30 4YY 0.40859 0.00028 -0.04302 0.02435 0.22918
31 4ZZ 0.35710 0.00061 -0.14748 -0.10237 0.16504
32 4XY -0.00001 -0.01705 -0.00015 0.00019 -0.00026
33 4XZ 0.00005 -0.03010 -0.00012 0.00009 -0.00001
34 4YZ 0.00922 -0.00023 0.05621 -0.03664 0.01110
35 3 F 1S 0.00008 0.00585 -0.03371 -0.00469 0.00027
36 2S 0.00085 0.24242 -0.46402 -0.04269 0.00453
37 2PX 0.00024 0.28804 -0.33569 0.12330 0.00232
38 2PY 0.10968 0.00159 -0.00060 -0.00271 -0.50729
39 2PZ -0.00063 0.34396 -0.10864 0.33705 -0.00295
40 3S -0.00212 -0.36016 1.00840 0.12017 -0.00985
41 3PX 0.00000 -0.38371 0.32642 -0.18416 -0.00241
42 3PY -0.08067 -0.00179 0.00065 0.00328 0.61356
43 3PZ 0.00064 -0.38300 0.12939 -0.37116 0.00329
44 4XX 0.00057 0.05467 -0.22437 -0.03810 0.00174
45 4YY 0.00036 0.14284 -0.22277 0.02458 0.00193
46 4ZZ 0.00039 0.12414 -0.23928 -0.03546 0.00228
47 4XY 0.00931 -0.00004 0.00008 -0.00023 -0.03529
48 4XZ 0.00008 -0.04109 -0.01678 0.02010 0.00023
49 4YZ -0.01920 0.00012 -0.00012 -0.00036 -0.05285
50 4 F 1S 0.00007 -0.00564 -0.03375 -0.00468 -0.00025
51 2S 0.00123 -0.23969 -0.46562 -0.04249 -0.00457
52 2PX -0.00099 0.28582 0.33747 -0.12344 0.00364
53 2PY 0.10971 0.00053 0.00097 -0.00248 -0.50735
54 2PZ 0.00057 -0.34313 -0.11081 0.33714 -0.00023
55 3S -0.00228 0.35424 1.01077 0.11978 0.00975
56 3PX 0.00097 -0.38148 -0.32878 0.18430 -0.00428
57 3PY -0.08069 -0.00052 -0.00102 0.00302 0.61360
58 3PZ -0.00067 0.38198 0.13181 -0.37124 0.00018
59 4XX 0.00056 -0.05336 -0.22477 -0.03803 -0.00150
60 4YY 0.00056 -0.14149 -0.22369 0.02466 -0.00250
61 4ZZ 0.00060 -0.12271 -0.24008 -0.03536 -0.00205
62 4XY -0.00931 -0.00014 -0.00001 0.00026 0.03530
63 4XZ 0.00015 -0.04115 0.01651 -0.02010 0.00035
64 4YZ -0.01920 0.00002 0.00016 -0.00030 -0.05286
65 5 F 1S -0.05778 -0.00001 -0.00859 -0.00230 -0.02799
66 2S -0.80846 0.00018 -0.24095 0.00943 -0.25142
67 2PX 0.00065 -0.39508 -0.00164 -0.00011 -0.00038
68 2PY -0.28108 0.00047 -0.45583 -0.12130 0.28462
69 2PZ 0.43959 0.00049 -0.01735 -0.48903 0.17995
70 3S 1.76161 -0.00033 0.45882 0.02754 0.69742
71 3PX -0.00073 0.48773 0.00193 0.00023 0.00026
72 3PY 0.24921 -0.00066 0.59714 0.10255 -0.44070
73 3PZ -0.41655 -0.00059 0.00193 0.64281 -0.08999
74 4XX -0.38873 -0.00012 -0.13365 0.11360 0.03906
75 4YY -0.40890 -0.00001 -0.04314 0.02177 -0.22977
76 4ZZ -0.35737 0.00027 -0.14755 -0.10457 -0.16435
77 4XY 0.00002 0.01698 -0.00002 0.00016 0.00024
78 4XZ 0.00004 -0.03006 -0.00008 -0.00007 0.00002
79 4YZ 0.00933 0.00012 -0.05628 0.03671 0.01064
46 47 48 49 50
V V V V V
Eigenvalues -- 1.19760 1.29229 1.30480 1.34385 1.41905
1 1 S 1S 0.00000 -0.00662 0.00001 -0.00001 0.00000
2 2S -0.00001 -0.01353 0.00005 0.00002 0.00001
3 2PX 0.05056 -0.00001 -0.00001 -0.00002 0.02429
4 2PY -0.00009 0.00000 0.00796 -0.00001 -0.00009
5 2PZ -0.00001 -0.01877 0.00002 -0.00002 0.00000
6 3S -0.00001 -0.19610 0.00025 -0.00013 0.00003
7 3PX -0.31783 0.00002 -0.00001 0.00015 -0.17910
8 3PY 0.00045 -0.00001 -0.01811 0.00004 0.00069
9 3PZ 0.00004 0.17219 -0.00021 0.00016 0.00000
10 4S -0.00006 0.13496 -0.00069 -0.00036 -0.00013
11 4PX 0.63006 -0.00018 0.00133 -0.00031 0.75151
12 4PY 0.00260 -0.00139 -0.91160 0.00004 0.00130
13 4PZ -0.00010 -0.59461 0.00118 -0.00055 0.00005
14 5XX -0.00003 -0.17747 0.00021 -0.00035 -0.00003
15 5YY -0.00009 -0.09813 0.00031 -0.00007 0.00002
16 5ZZ 0.00001 0.13624 -0.00026 0.00022 0.00001
17 5XY -0.00021 0.00016 -0.00002 -0.06700 -0.00001
18 5XZ -0.24831 0.00002 -0.00015 0.00002 -0.02327
19 5YZ -0.00174 0.00036 0.29194 -0.00006 -0.00056
20 2 F 1S -0.00016 0.01030 0.05291 -0.00001 -0.00010
21 2S -0.00152 0.08149 0.53644 -0.00019 -0.00173
22 2PX 0.01873 0.00036 0.00029 -0.38990 0.45606
23 2PY -0.00141 -0.04540 -0.38750 -0.00022 -0.00025
24 2PZ 0.00105 -0.27930 0.39621 -0.00025 -0.00052
25 3S 0.00400 -0.30859 -1.42270 0.00037 0.00363
26 3PX -0.08938 -0.00037 -0.00025 0.51302 -0.69668
27 3PY 0.00216 0.01934 0.38070 0.00030 0.00055
28 3PZ -0.00060 0.39593 -0.65948 0.00041 0.00101
29 4XX 0.00007 0.01568 0.17335 -0.00001 -0.00048
30 4YY -0.00125 0.09270 0.25096 -0.00007 -0.00075
31 4ZZ -0.00092 0.02284 0.34549 -0.00017 -0.00077
32 4XY 0.01198 -0.00014 -0.00009 -0.04829 0.18184
33 4XZ 0.03663 0.00019 -0.00021 -0.07015 0.07658
34 4YZ -0.00001 -0.10299 0.05096 -0.00008 -0.00035
35 3 F 1S 0.04202 -0.00466 0.00002 -0.00003 0.01643
36 2S 0.69776 -0.04676 0.00031 -0.00046 0.20441
37 2PX 0.41674 0.13559 0.00012 0.00070 0.18829
38 2PY 0.00283 0.00023 -0.23731 -0.49602 -0.00043
39 2PZ -0.36406 -0.54581 0.00086 -0.00055 0.33963
40 3S -1.53658 0.08467 -0.00071 0.00106 -0.62232
41 3PX -0.45780 -0.20807 -0.00015 -0.00104 -0.21156
42 3PY -0.00342 -0.00020 0.37461 0.63430 0.00049
43 3PZ 0.42594 0.72261 -0.00119 0.00077 -0.45851
44 4XX 0.24451 -0.09131 0.00021 -0.00055 -0.01629
45 4YY 0.34856 0.03359 -0.00008 0.00021 0.08352
46 4ZZ 0.34002 -0.00077 0.00024 -0.00020 0.18366
47 4XY 0.00013 -0.00026 -0.01506 0.14353 0.00039
48 4XZ 0.07046 0.05227 -0.00006 0.00000 -0.10468
49 4YZ 0.00030 -0.00015 -0.05297 0.10328 0.00037
50 4 F 1S -0.04203 -0.00463 -0.00003 0.00000 -0.01645
51 2S -0.69804 -0.04642 -0.00053 -0.00024 -0.20466
52 2PX 0.41657 -0.13573 0.00041 -0.00092 0.18822
53 2PY 0.00332 -0.00130 -0.23729 0.49604 -0.00013
54 2PZ 0.36391 -0.54596 0.00030 -0.00063 -0.33967
55 3S 1.53712 0.08387 0.00139 0.00033 0.62287
56 3PX -0.45750 0.20814 -0.00048 0.00125 -0.21135
57 3PY -0.00402 0.00173 0.37455 -0.63428 0.00002
58 3PZ -0.42572 0.72275 -0.00043 0.00090 0.45852
59 4XX -0.24467 -0.09118 -0.00014 -0.00048 0.01612
60 4YY -0.34865 0.03373 -0.00012 0.00018 -0.08363
61 4ZZ -0.34013 -0.00061 -0.00039 0.00014 -0.18373
62 4XY -0.00008 -0.00018 0.01507 0.14344 -0.00023
63 4XZ 0.07040 -0.05227 0.00003 -0.00011 -0.10465
64 4YZ 0.00032 0.00001 -0.05297 -0.10319 0.00013
65 5 F 1S 0.00015 0.01015 -0.05296 0.00001 0.00010
66 2S 0.00152 0.07989 -0.53704 0.00000 0.00171
67 2PX 0.01852 -0.00040 0.00039 0.38939 0.45626
68 2PY -0.00146 0.04436 -0.38789 0.00019 -0.00028
69 2PZ -0.00119 -0.28018 -0.39477 -0.00017 0.00057
70 3S -0.00400 -0.30451 1.42454 -0.00008 -0.00356
71 3PX -0.08913 0.00046 -0.00039 -0.51236 -0.69708
72 3PY 0.00220 -0.01830 0.38111 -0.00020 0.00059
73 3PZ 0.00081 0.39751 0.65775 0.00025 -0.00108
74 4XX -0.00003 0.01508 -0.17348 0.00003 0.00053
75 4YY 0.00125 0.09211 -0.25131 0.00005 0.00074
76 4ZZ 0.00089 0.02178 -0.34573 -0.00006 0.00074
77 4XY -0.01196 -0.00013 0.00007 -0.04805 -0.18193
78 4XZ 0.03667 -0.00019 -0.00018 0.07020 0.07674
79 4YZ 0.00001 0.10306 0.05053 0.00003 -0.00042
51 52 53 54 55
V V V V V
Eigenvalues -- 1.44843 1.45636 1.73013 1.73331 1.73729
1 1 S 1S 0.00000 0.00010 0.00215 -0.00010 0.00000
2 2S 0.00026 0.05686 0.04147 -0.00189 0.00002
3 2PX -0.00002 0.00000 0.00002 0.00008 -0.01624
4 2PY 0.04431 -0.00021 0.00001 0.00000 0.00004
5 2PZ -0.00004 -0.00341 -0.03166 0.00145 -0.00002
6 3S 0.00092 0.20208 0.17794 -0.00804 0.00012
7 3PX 0.00012 -0.00006 -0.00010 -0.00022 0.05756
8 3PY -0.33414 0.00159 0.00018 -0.00005 0.00041
9 3PZ 0.00011 -0.01999 0.12539 -0.00569 0.00008
10 4S -0.00516 -0.97583 -0.75621 0.03430 -0.00037
11 4PX 0.00252 -0.00031 -0.00061 -0.00133 0.39735
12 4PY -0.17600 0.00120 0.00148 -0.00030 0.00318
13 4PZ 0.00151 0.26240 0.44292 -0.02027 0.00021
14 5XX -0.00182 -0.37007 -0.00558 0.00003 -0.00002
15 5YY 0.00085 0.14344 -0.05595 0.00289 -0.00001
16 5ZZ 0.00060 0.14094 0.09809 -0.00465 0.00003
17 5XY -0.00003 -0.00030 0.00718 0.14654 0.00161
18 5XZ -0.00033 0.00004 0.00017 -0.00010 -0.05260
19 5YZ 0.19445 -0.00098 0.00029 -0.00005 0.00044
20 2 F 1S 0.04418 -0.00112 -0.03410 0.00157 -0.00008
21 2S 0.70162 -0.03407 -0.50227 0.02315 -0.00407
22 2PX 0.00063 0.00028 0.00202 0.03896 0.01059
23 2PY 0.27180 0.06661 -0.06538 0.00307 -0.00083
24 2PZ 0.17595 0.15437 0.00752 -0.00033 -0.00126
25 3S -1.47584 0.22427 1.20606 -0.05550 0.00758
26 3PX -0.00103 -0.00049 -0.00292 -0.05542 -0.05162
27 3PY -0.49289 -0.07004 0.22901 -0.01057 0.00137
28 3PZ -0.36310 -0.21632 0.04555 -0.00212 0.00203
29 4XX 0.13812 0.21172 0.16302 -0.00864 -0.00525
30 4YY 0.42418 -0.09224 -0.48764 0.02377 -0.00318
31 4ZZ 0.27954 -0.12227 -0.24281 0.01100 0.00514
32 4XY -0.00007 0.00051 0.02672 0.56445 0.19134
33 4XZ -0.00006 0.00002 -0.00058 -0.03072 -0.55349
34 4YZ 0.20087 0.27176 0.05549 -0.00259 -0.00333
35 3 F 1S -0.00022 -0.05821 -0.00972 0.00037 0.02083
36 2S -0.00260 -0.75414 0.04975 -0.00323 0.28809
37 2PX 0.00160 0.33916 -0.10256 0.00464 -0.01930
38 2PY 0.29400 -0.00083 -0.00029 -0.00993 0.00063
39 2PZ 0.00077 0.00466 -0.02642 0.00144 -0.00748
40 3S 0.00564 1.71093 0.08761 -0.00161 -0.70638
41 3PX -0.00301 -0.66675 0.08962 -0.00432 0.10251
42 3PY -0.37745 0.00086 -0.00032 0.00182 -0.00127
43 3PZ -0.00117 -0.01954 0.01168 -0.00079 0.00099
44 4XX -0.00214 -0.55927 0.19812 -0.01001 0.21113
45 4YY -0.00108 -0.20890 0.03073 0.00118 -0.25091
46 4ZZ -0.00036 -0.21280 -0.23918 0.00820 0.38068
47 4XY -0.20541 0.00060 -0.00104 0.00666 -0.00459
48 4XZ 0.00008 0.03771 0.47722 -0.02292 0.03478
49 4YZ -0.18904 0.00092 0.01982 0.41349 0.00491
50 4 F 1S -0.00033 -0.05818 -0.00966 0.00054 -0.02084
51 2S -0.00467 -0.75367 0.05067 -0.00166 -0.28804
52 2PX -0.00151 -0.33935 0.10266 -0.00471 -0.01923
53 2PY 0.29413 -0.00161 0.00096 0.00983 0.00098
54 2PZ -0.00104 0.00476 -0.02646 0.00090 0.00744
55 3S 0.01092 1.70972 0.08540 -0.00599 0.70646
56 3PX 0.00323 0.66678 -0.08998 0.00391 0.10247
57 3PY -0.37759 0.00219 -0.00093 -0.00164 -0.00152
58 3PZ 0.00141 -0.01968 0.01172 -0.00016 -0.00095
59 4XX -0.00305 -0.55908 0.19875 -0.00845 -0.21090
60 4YY -0.00120 -0.20875 0.03015 -0.00464 0.25051
61 4ZZ -0.00154 -0.21261 -0.23820 0.01477 -0.38055
62 4XY 0.20540 -0.00121 0.00262 0.00629 0.00497
63 4XZ -0.00066 -0.03767 -0.47723 0.02171 0.03404
64 4YZ -0.18895 0.00092 -0.01980 -0.41320 -0.00386
65 5 F 1S -0.04424 -0.00063 -0.03404 0.00155 0.00004
66 2S -0.70264 -0.02669 -0.49884 0.02241 0.00357
67 2PX 0.00074 -0.00038 -0.00202 -0.03902 0.00980
68 2PY 0.27086 -0.06907 0.06450 -0.00291 -0.00080
69 2PZ -0.17445 0.15616 0.00859 -0.00052 0.00123
70 3S 1.47970 0.20858 1.19978 -0.05409 -0.00638
71 3PX -0.00117 0.00067 0.00305 0.05567 -0.05053
72 3PY -0.49202 0.07475 -0.22761 0.01031 0.00119
73 3PZ 0.36129 -0.22016 0.04391 -0.00179 -0.00194
74 4XX -0.13641 0.21355 0.16735 -0.00934 0.00551
75 4YY -0.42506 -0.08828 -0.48481 0.02326 0.00261
76 4ZZ -0.28114 -0.11911 -0.24713 0.01157 -0.00540
77 4XY 0.00001 0.00049 0.02707 0.56880 -0.18178
78 4XZ -0.00004 0.00002 0.00172 0.04055 -0.55412
79 4YZ 0.19842 -0.27389 -0.05779 0.00311 -0.00343
56 57 58 59 60
V V V V V
Eigenvalues -- 1.74133 1.76650 1.79790 1.80384 1.83026
1 1 S 1S 0.00001 0.00000 0.00000 0.00000 0.00072
2 2S 0.00018 0.00000 0.00004 0.00002 0.01101
3 2PX -0.00004 0.02698 0.00003 0.00005 -0.00001
4 2PY 0.00043 -0.00005 -0.00002 0.03287 -0.00003
5 2PZ -0.00014 0.00001 0.00003 0.00001 0.00418
6 3S 0.00087 -0.00009 0.00026 0.00000 0.06024
7 3PX -0.00005 -0.13133 -0.00011 -0.00028 0.00001
8 3PY -0.03912 0.00022 0.00005 -0.09342 0.00007
9 3PZ 0.00055 -0.00002 -0.00005 -0.00006 -0.00137
10 4S -0.00357 -0.00009 -0.00094 -0.00008 -0.23758
11 4PX -0.00257 -1.57449 -0.00244 -0.00610 0.00063
12 4PY -0.20603 -0.00052 -0.00017 0.05879 -0.00007
13 4PZ 0.00220 -0.00001 0.00046 0.00006 0.12115
14 5XX -0.00009 0.00005 -0.00021 0.00003 -0.00719
15 5YY -0.00038 0.00001 0.00013 -0.00010 -0.03764
16 5ZZ 0.00064 -0.00002 -0.00002 0.00008 0.02860
17 5XY 0.00001 -0.00004 0.10759 0.00009 -0.00019
18 5XZ 0.00075 0.25207 0.00034 0.00101 -0.00009
19 5YZ -0.05695 0.00079 0.00002 -0.06868 0.00005
20 2 F 1S 0.00372 0.00000 -0.00003 0.01126 -0.00781
21 2S 0.26006 -0.00021 -0.00023 -0.17848 -0.12731
22 2PX -0.00019 -0.04583 0.01690 -0.00009 0.00010
23 2PY 0.05284 0.00021 -0.00006 -0.12522 -0.05312
24 2PZ 0.09163 -0.00046 0.00007 0.03234 0.03518
25 3S -0.47616 0.00057 0.00072 0.20577 0.30501
26 3PX 0.00062 0.22728 -0.01872 0.00076 -0.00025
27 3PY -0.08367 -0.00017 0.00019 0.16955 0.10309
28 3PZ -0.14193 0.00057 -0.00007 -0.02809 -0.03056
29 4XX 0.38849 -0.00130 -0.00010 -0.30377 -0.04769
30 4YY 0.29303 -0.00231 -0.00042 0.57338 -0.01601
31 4ZZ -0.47826 0.00344 0.00018 -0.27628 -0.06974
32 4XY 0.00377 0.30125 -0.19143 -0.00045 0.00116
33 4XZ -0.00712 -0.06496 0.60371 0.00143 -0.00242
34 4YZ 0.19559 0.00040 0.00062 -0.36906 -0.01589
35 3 F 1S -0.00017 -0.07366 -0.00012 -0.00027 -0.00417
36 2S -0.00231 -1.23243 -0.00200 -0.00455 -0.03441
37 2PX 0.00011 0.15360 0.00019 0.00047 -0.00866
38 2PY -0.05430 0.00016 -0.04213 0.04088 0.00006
39 2PZ -0.00087 -0.12925 -0.00010 -0.00042 -0.00934
40 3S 0.00596 2.87025 0.00475 0.01061 0.11217
41 3PX -0.00086 -0.48643 -0.00076 -0.00166 -0.00811
42 3PY 0.09828 -0.00050 0.04650 -0.05293 -0.00007
43 3PZ 0.00107 0.20357 0.00013 0.00068 0.00081
44 4XX -0.00064 -0.77618 -0.00143 -0.00293 -0.05082
45 4YY -0.00423 -0.25675 0.00177 -0.00041 0.57738
46 4ZZ 0.00225 -0.30749 -0.00249 -0.00151 -0.57588
47 4XY 0.36794 -0.00237 -0.05379 -0.07856 -0.00047
48 4XZ 0.00360 0.11436 -0.00121 0.00002 -0.22350
49 4YZ -0.02459 0.00093 0.31282 -0.11447 -0.00097
50 4 F 1S 0.00006 0.07367 0.00010 0.00027 -0.00422
51 2S 0.00274 1.23238 0.00159 0.00459 -0.03529
52 2PX 0.00104 0.15370 0.00020 0.00052 0.00857
53 2PY -0.05435 0.00009 0.04203 0.04094 -0.00021
54 2PZ 0.00072 0.12925 0.00022 0.00037 -0.00934
55 3S -0.00494 -2.87011 -0.00372 -0.01069 0.11424
56 3PX -0.00164 -0.48658 -0.00058 -0.00172 0.00843
57 3PY 0.09833 -0.00031 -0.04635 -0.05301 0.00025
58 3PZ -0.00110 -0.20357 -0.00039 -0.00064 0.00084
59 4XX 0.00238 0.77616 0.00090 0.00284 -0.05141
60 4YY 0.00491 0.25674 0.00163 0.00156 0.57642
61 4ZZ -0.00497 0.30759 -0.00075 0.00054 -0.57527
62 4XY -0.36791 0.00232 -0.05371 0.07845 0.00017
63 4XZ -0.00141 0.11468 0.00144 0.00095 0.22332
64 4YZ -0.02431 0.00013 -0.31229 -0.11503 0.00083
65 5 F 1S -0.00405 0.00000 -0.00002 -0.01127 -0.00778
66 2S -0.26461 0.00016 -0.00069 0.17829 -0.12771
67 2PX -0.00017 -0.04577 -0.01711 -0.00011 0.00000
68 2PY 0.05327 0.00022 0.00026 -0.12512 0.05347
69 2PZ -0.09156 0.00045 0.00009 -0.03227 0.03534
70 3S 0.48729 -0.00050 0.00145 -0.20536 0.30552
71 3PX 0.00059 0.22721 0.01950 0.00078 -0.00001
72 3PY -0.08552 -0.00019 -0.00047 0.16942 -0.10354
73 3PZ 0.14235 -0.00055 -0.00003 0.02803 -0.03071
74 4XX -0.38645 0.00114 -0.00058 0.30331 -0.04845
75 4YY -0.29767 0.00245 0.00026 -0.57320 -0.01472
76 4ZZ 0.47559 -0.00341 -0.00023 0.27634 -0.07028
77 4XY -0.00420 -0.29928 -0.19199 0.00031 0.00063
78 4XZ -0.00717 -0.06309 -0.60235 0.00052 0.00143
79 4YZ 0.19538 0.00048 0.00004 -0.36815 0.01680
61 62 63 64 65
V V V V V
Eigenvalues -- 1.84569 1.85305 1.96413 1.97138 1.98574
1 1 S 1S -0.00001 0.00000 0.00292 -0.01075 0.00001
2 2S 0.00002 0.00002 0.01713 -0.05783 0.00003
3 2PX -0.00001 0.00076 -0.00001 -0.00002 -0.01049
4 2PY 0.02009 -0.00003 0.00023 -0.00009 0.00056
5 2PZ -0.00001 0.00000 0.02364 -0.03335 0.00004
6 3S -0.00025 0.00007 0.14604 -0.54116 0.00047
7 3PX -0.00002 -0.00198 -0.00003 0.00004 -0.01484
8 3PY -0.03056 0.00009 -0.00062 0.00038 -0.00155
9 3PZ -0.00003 0.00001 -0.05715 0.09564 -0.00014
10 4S 0.00028 -0.00038 -0.47648 1.56800 -0.00123
11 4PX 0.00069 -0.38229 0.00026 -0.00033 -0.26682
12 4PY -0.29736 0.00000 -0.00015 -0.00010 -0.00045
13 4PZ -0.00002 0.00018 0.20746 -0.62543 0.00047
14 5XX 0.00008 -0.00001 -0.12826 0.06047 -0.00001
15 5YY 0.00000 -0.00002 0.12386 0.38198 -0.00049
16 5ZZ 0.00012 0.00003 -0.00922 -0.33094 0.00031
17 5XY -0.00014 -0.00008 -0.00082 -0.00138 -0.00001
18 5XZ -0.00010 0.03804 -0.00014 -0.00046 -0.49107
19 5YZ -0.07592 0.00014 0.00015 -0.00023 0.00036
20 2 F 1S 0.00958 -0.00002 0.00233 0.02517 0.00025
21 2S 0.15081 -0.00024 -0.43608 0.68471 -0.00412
22 2PX 0.00009 -0.02952 0.00137 -0.00026 0.02829
23 2PY -0.02973 0.00009 -0.11135 0.03910 -0.00143
24 2PZ 0.02439 -0.00013 -0.04127 0.05296 -0.00086
25 3S -0.36745 0.00072 0.74991 -1.54227 0.00468
26 3PX -0.00016 0.07861 -0.00202 0.00053 -0.04322
27 3PY 0.03954 -0.00004 0.20431 -0.21312 0.00193
28 3PZ -0.06591 0.00023 0.06888 -0.16846 0.00103
29 4XX 0.08524 0.00014 0.39347 0.26541 0.00639
30 4YY 0.23432 -0.00110 -0.21283 0.64487 -0.00308
31 4ZZ -0.14731 0.00061 -0.40478 -0.37664 -0.00373
32 4XY -0.00063 -0.20754 -0.00181 -0.00086 -0.35863
33 4XZ 0.00016 0.29236 -0.00202 -0.00044 -0.21078
34 4YZ 0.13654 0.00035 0.00018 0.13672 0.00003
35 3 F 1S 0.00003 -0.01429 -0.02057 0.02237 0.00597
36 2S 0.00027 -0.27484 0.12390 0.36414 -0.39158
37 2PX 0.00006 0.03220 -0.10598 -0.02201 0.13240
38 2PY -0.05683 0.00002 -0.00013 0.00001 -0.00159
39 2PZ 0.00009 0.00252 -0.10151 -0.02479 -0.04315
40 3S -0.00075 0.63087 0.01266 -0.91071 0.63709
41 3PX -0.00002 -0.10191 0.09704 0.16086 -0.21776
42 3PY 0.10289 -0.00009 0.00021 0.00009 0.00232
43 3PZ -0.00014 0.00725 0.13068 0.07384 0.08592
44 4XX 0.00061 -0.17052 0.06063 0.24690 -0.20055
45 4YY -0.00023 -0.55990 -0.20755 0.10607 -0.00046
46 4ZZ -0.00003 0.45573 0.07230 0.00999 0.02801
47 4XY -0.34238 0.00024 -0.00044 -0.00074 -0.00591
48 4XZ -0.00030 0.10993 -0.43144 0.12903 -0.51918
49 4YZ 0.56930 0.00042 0.00050 0.00075 -0.00456
50 4 F 1S -0.00002 0.01427 -0.02061 0.02237 -0.00600
51 2S -0.00021 0.27476 0.12393 0.36500 0.39085
52 2PX 0.00002 0.03226 0.10614 0.02231 0.13230
53 2PY -0.05685 -0.00004 -0.00146 0.00024 -0.00207
54 2PZ -0.00007 -0.00254 -0.10161 -0.02470 0.04323
55 3S 0.00055 -0.63055 0.01298 -0.91213 -0.63547
56 3PX 0.00000 -0.10194 -0.09722 -0.16135 -0.21744
57 3PY 0.10289 0.00001 0.00206 -0.00040 0.00302
58 3PZ 0.00011 -0.00725 0.13082 0.07367 -0.08607
59 4XX -0.00027 0.17044 0.06045 0.24742 0.20002
60 4YY 0.00014 0.56102 -0.20777 0.10611 0.00042
61 4ZZ -0.00012 -0.45689 0.07245 0.00990 -0.02804
62 4XY 0.34242 -0.00017 0.00499 -0.00189 0.00710
63 4XZ -0.00062 0.11041 0.43171 -0.13003 -0.51910
64 4YZ 0.56973 -0.00031 -0.00425 -0.00025 -0.00543
65 5 F 1S -0.00956 0.00000 0.00212 0.02520 -0.00028
66 2S -0.15049 -0.00018 -0.43340 0.68420 0.00315
67 2PX 0.00008 -0.02949 -0.00114 0.00030 0.02768
68 2PY -0.02986 0.00021 0.11019 -0.03873 -0.00142
69 2PZ -0.02435 0.00018 -0.04070 0.05287 0.00076
70 3S 0.36677 0.00025 0.74754 -1.54196 -0.00244
71 3PX -0.00015 0.07857 0.00163 -0.00056 -0.04241
72 3PY 0.03985 -0.00031 -0.20278 0.21251 0.00168
73 3PZ 0.06581 -0.00024 0.06826 -0.16851 -0.00072
74 4XX -0.08507 -0.00020 0.38838 0.26647 -0.00699
75 4YY -0.23399 0.00095 -0.21140 0.64474 0.00190
76 4ZZ 0.14708 -0.00080 -0.40129 -0.37764 0.00475
77 4XY 0.00045 0.20792 -0.00125 -0.00015 0.35749
78 4XZ 0.00050 0.29249 0.00169 0.00004 -0.21036
79 4YZ 0.13670 0.00039 0.00023 -0.13750 0.00020
66 67 68 69 70
V V V V V
Eigenvalues -- 1.99012 1.99597 2.03678 2.04296 2.14828
1 1 S 1S 0.00000 -0.00003 -0.00004 0.00000 -0.03248
2 2S 0.00000 -0.00014 -0.00013 -0.00002 -0.03744
3 2PX 0.00005 -0.00025 -0.00164 -0.04948 -0.00003
4 2PY 0.00002 0.04079 -0.00007 -0.00047 -0.00003
5 2PZ -0.00004 -0.00022 -0.00023 -0.00001 0.01448
6 3S 0.00005 -0.00151 -0.00173 -0.00010 -1.21782
7 3PX -0.00013 0.00117 0.00455 0.13896 0.00017
8 3PY -0.00005 -0.11394 0.00021 0.00139 0.00017
9 3PZ 0.00010 0.00061 0.00073 0.00005 0.03502
10 4S 0.00007 0.00439 0.00447 0.00030 2.25608
11 4PX -0.00084 0.00634 0.00989 0.27746 0.00002
12 4PY -0.00005 -0.03819 0.00004 0.00063 -0.00028
13 4PZ 0.00023 -0.00181 -0.00191 -0.00016 -1.20811
14 5XX -0.00085 0.00103 0.00119 0.00006 0.09821
15 5YY 0.00192 -0.00039 -0.00054 -0.00009 -0.22806
16 5ZZ -0.00096 -0.00046 -0.00045 0.00003 0.40520
17 5XY 0.53901 -0.00039 0.07291 -0.00187 0.00094
18 5XZ -0.00018 0.00727 0.00151 0.01781 -0.00001
19 5YZ 0.00007 0.05504 -0.00010 -0.00081 0.00001
20 2 F 1S 0.00002 0.01999 -0.00003 -0.00020 0.04414
21 2S -0.00045 -0.23782 0.00366 0.00252 0.76158
22 2PX -0.02856 0.00168 0.20292 0.20229 -0.00029
23 2PY -0.00028 -0.09766 0.00098 0.00116 0.04794
24 2PZ 0.00012 -0.05435 0.00040 0.00053 -0.12293
25 3S 0.00054 0.20666 -0.00627 -0.00237 -1.96913
26 3PX 0.06904 -0.00273 -0.29352 -0.34090 0.00078
27 3PY 0.00048 0.12377 -0.00172 -0.00154 -0.31971
28 3PZ -0.00027 0.05573 -0.00061 -0.00050 0.16117
29 4XX 0.00061 0.41880 -0.00245 -0.00332 0.21165
30 4YY 0.00133 -0.11984 0.00187 0.00055 -0.03868
31 4ZZ -0.00203 -0.27722 0.00236 0.00264 0.52079
32 4XY 0.26432 0.00101 -0.29945 -0.42893 0.00080
33 4XZ 0.30199 0.00059 -0.22916 -0.24464 -0.00003
34 4YZ 0.00006 0.02199 0.00015 -0.00018 0.50972
35 3 F 1S -0.00005 0.00027 0.00094 0.02310 0.02365
36 2S 0.00016 0.00425 -0.00325 -0.09447 0.45720
37 2PX -0.00029 -0.00002 0.00435 0.11499 -0.00713
38 2PY 0.01460 -0.13481 0.14947 -0.00370 -0.00001
39 2PZ -0.00035 0.00260 0.00577 0.14830 -0.08992
40 3S 0.00034 -0.01080 -0.00512 -0.10149 -1.14275
41 3PX 0.00028 0.00133 -0.00396 -0.11341 0.17305
42 3PY -0.04299 0.20073 -0.22335 0.00551 0.00009
43 3PZ 0.00050 -0.00404 -0.00867 -0.22570 0.23896
44 4XX -0.00041 0.00341 -0.00108 -0.01670 0.34262
45 4YY -0.00021 0.00213 0.00842 0.18529 0.04034
46 4ZZ 0.00039 -0.00126 -0.00229 -0.05004 0.00817
47 4XY 0.49009 -0.45524 0.50742 -0.01277 0.00054
48 4XZ -0.00095 0.01479 0.01873 0.45438 -0.16069
49 4YZ -0.33390 -0.31924 0.32762 -0.00846 -0.00032
50 4 F 1S 0.00003 0.00003 -0.00064 -0.02308 0.02366
51 2S 0.00092 -0.00518 0.00220 0.09443 0.45695
52 2PX 0.00026 -0.00133 0.00321 0.11490 0.00705
53 2PY -0.01481 -0.13500 -0.14907 0.00658 -0.00010
54 2PZ -0.00002 -0.00126 -0.00449 -0.14824 -0.08989
55 3S -0.00187 0.00903 0.00352 0.10133 -1.14234
56 3PX -0.00045 0.00227 -0.00332 -0.11335 -0.17288
57 3PY 0.04327 0.20096 0.22273 -0.00989 0.00019
58 3PZ -0.00003 0.00232 0.00696 0.22562 0.23890
59 4XX 0.00020 -0.00361 -0.00058 0.01669 0.34279
60 4YY 0.00047 -0.00008 -0.00482 -0.18521 0.04027
61 4ZZ 0.00017 0.00101 0.00184 0.05006 0.00808
62 4XY 0.49075 0.45543 0.50627 -0.02128 0.00076
63 4XZ -0.00002 0.00905 0.01397 0.45422 0.16071
64 4YZ 0.33340 -0.32038 -0.32680 0.01487 -0.00004
65 5 F 1S -0.00001 -0.01999 0.00002 0.00021 0.04412
66 2S -0.00012 0.24443 0.00297 -0.00214 0.76186
67 2PX 0.02813 0.00131 -0.18872 0.21606 0.00021
68 2PY 0.00014 -0.09900 -0.00069 0.00109 -0.04805
69 2PZ 0.00018 0.05504 0.00023 -0.00053 -0.12292
70 3S 0.00031 -0.21852 -0.00560 0.00159 -1.96964
71 3PX -0.06828 -0.00217 0.26978 -0.36088 -0.00065
72 3PY -0.00030 0.12645 0.00136 -0.00137 0.31992
73 3PZ -0.00033 -0.05695 -0.00045 0.00049 0.16106
74 4XX -0.00003 -0.42318 -0.00139 0.00315 0.21196
75 4YY 0.00151 0.12407 0.00154 -0.00046 -0.03966
76 4ZZ -0.00165 0.28096 0.00161 -0.00228 0.52126
77 4XY 0.26330 -0.00187 -0.26990 0.44904 0.00064
78 4XZ -0.30158 0.00137 0.21271 -0.26079 0.00009
79 4YZ -0.00006 0.02164 -0.00020 -0.00028 -0.50914
71 72 73 74 75
V V V V V
Eigenvalues -- 2.37952 2.42486 2.72756 2.80275 3.77382
1 1 S 1S -0.00013 -0.06674 0.00014 0.01546 0.01094
2 2S 0.00074 0.35203 -0.00054 -0.08647 -0.02601
3 2PX -0.23737 0.00049 0.00024 -0.00011 0.00001
4 2PY -0.00013 -0.00022 -0.22380 0.00077 -0.00001
5 2PZ -0.00024 -0.13893 -0.00012 -0.10417 0.01190
6 3S -0.00261 -1.45524 0.00392 0.48423 0.46266
7 3PX 1.18646 -0.00255 -0.00127 0.00071 -0.00012
8 3PY 0.00070 0.00090 1.24176 -0.00457 0.00008
9 3PZ 0.00121 0.72571 0.00034 0.58208 -0.13530
10 4S -0.00385 -1.72014 0.00071 0.00639 -0.58718
11 4PX 0.26228 -0.00042 0.00001 0.00003 0.00011
12 4PY 0.00025 0.00046 0.12844 -0.00034 -0.00010
13 4PZ 0.00160 0.69772 0.00014 0.07245 0.03617
14 5XX 0.00021 0.18274 0.00295 0.89062 -0.50838
15 5YY 0.00124 0.46661 -0.00368 -0.88909 0.00601
16 5ZZ 0.00115 0.49170 -0.00231 -0.71517 -0.04648
17 5XY 0.00017 -0.00006 0.00002 0.00146 -0.00043
18 5XZ -0.18017 0.00034 0.00090 -0.00005 0.00000
19 5YZ -0.00015 -0.00077 -0.94650 0.00359 -0.00008
20 2 F 1S -0.00004 -0.00766 0.00926 0.02067 0.12885
21 2S -0.00216 -0.90969 -0.70050 -0.49435 0.39321
22 2PX -0.04737 0.00033 0.00013 0.00002 0.00000
23 2PY -0.00047 -0.17801 -0.18687 -0.13794 0.07152
24 2PZ -0.00021 -0.08601 -0.15036 -0.10902 0.06514
25 3S 0.00454 1.89844 1.17009 0.67802 -1.46914
26 3PX 0.01396 -0.00085 -0.00061 -0.00028 -0.00013
27 3PY 0.00134 0.64232 0.69532 0.49683 -0.18843
28 3PZ 0.00060 0.31348 0.60355 0.36850 -0.16442
29 4XX -0.00050 -0.42825 -0.38202 -0.11661 0.43222
30 4YY 0.00000 0.22065 0.28381 0.24368 0.53850
31 4ZZ -0.00069 -0.13495 0.10759 0.02391 0.58271
32 4XY -0.05031 -0.00078 -0.00071 -0.00034 -0.00020
33 4XZ -0.06066 -0.00030 -0.00065 -0.00033 0.00001
34 4YZ 0.00028 0.26633 0.68189 0.42224 -0.15299
35 3 F 1S -0.00523 -0.01538 -0.00001 -0.00773 -0.39968
36 2S 0.72903 -0.55383 0.00239 0.52966 -0.96620
37 2PX -0.29135 0.12268 -0.00091 -0.21400 0.17739
38 2PY -0.00022 0.00003 -0.02651 -0.00010 0.00016
39 2PZ 0.01752 0.01280 0.00000 -0.00205 0.02584
40 3S -1.24864 1.22371 -0.00384 -0.78825 4.41009
41 3PX 0.75480 -0.48249 0.00273 0.64532 -0.49265
42 3PY 0.00052 -0.00026 0.00975 0.00050 -0.00043
43 3PZ -0.04550 -0.07428 -0.00010 -0.03984 -0.04713
44 4XX -0.60486 0.28798 -0.00217 -0.54112 -1.35813
45 4YY 0.40895 -0.31881 0.00121 0.27640 -1.66692
46 4ZZ 0.40812 -0.27224 0.00140 0.29267 -1.69167
47 4XY -0.00076 0.00040 0.03302 -0.00085 0.00030
48 4XZ 0.02685 -0.00686 0.00041 0.10978 0.01776
49 4YZ -0.00006 -0.00021 -0.10737 0.00034 0.00007
50 4 F 1S 0.00515 -0.01541 -0.00001 -0.00771 -0.39979
51 2S -0.73155 -0.55099 0.00191 0.52911 -0.96630
52 2PX -0.29196 -0.12156 0.00076 0.21385 -0.17741
53 2PY -0.00023 0.00001 -0.02649 0.00029 -0.00016
54 2PZ -0.01745 0.01286 0.00006 -0.00204 0.02582
55 3S 1.25412 1.21883 -0.00311 -0.78736 4.41101
56 3PX 0.75690 0.47943 -0.00249 -0.64455 0.49255
57 3PY 0.00050 -0.00005 0.00973 -0.00055 0.00044
58 3PZ 0.04516 -0.07444 -0.00030 -0.03981 -0.04710
59 4XX 0.60609 0.28546 -0.00239 -0.54052 -1.35862
60 4YY -0.41043 -0.31722 0.00128 0.27619 -1.66731
61 4ZZ -0.40940 -0.27065 0.00131 0.29245 -1.69206
62 4XY 0.00074 -0.00012 -0.03301 -0.00054 0.00029
63 4XZ 0.02696 0.00672 -0.00056 -0.10974 -0.01775
64 4YZ -0.00011 0.00014 -0.10734 0.00055 -0.00012
65 5 F 1S -0.00001 -0.00762 -0.00916 0.02078 0.12876
66 2S -0.00148 -0.90846 0.69827 -0.49950 0.39331
67 2PX -0.04752 -0.00011 0.00013 -0.00007 0.00000
68 2PY 0.00019 0.17760 -0.18596 0.13914 -0.07148
69 2PZ -0.00003 -0.08580 0.14984 -0.11013 0.06520
70 3S 0.00331 1.89627 -1.16770 0.68645 -1.46865
71 3PX 0.01416 0.00072 -0.00062 0.00033 0.00007
72 3PY -0.00102 -0.64109 0.69293 -0.50194 0.18855
73 3PZ 0.00036 0.31285 -0.60257 0.37342 -0.16472
74 4XX -0.00110 -0.42750 0.38168 -0.11900 0.43176
75 4YY 0.00067 0.22024 -0.28214 0.24549 0.53832
76 4ZZ -0.00003 -0.13455 -0.10850 0.02535 0.58221
77 4XY 0.05022 -0.00091 0.00071 -0.00034 -0.00018
78 4XZ -0.06062 0.00049 -0.00066 0.00031 -0.00003
79 4YZ -0.00032 -0.26538 0.68015 -0.42735 0.15317
76 77 78 79
V V V V
Eigenvalues -- 3.89093 4.08401 4.37811 4.90058
1 1 S 1S 0.00006 0.15168 0.00000 0.01592
2 2S -0.00014 -0.71991 -0.00006 0.11917
3 2PX 0.00001 0.00003 0.04402 0.00000
4 2PY -0.02584 0.00004 0.00005 0.00000
5 2PZ -0.00001 -0.06168 0.00001 -0.07645
6 3S 0.00279 6.21458 0.00004 1.06914
7 3PX -0.00031 -0.00020 -0.46789 -0.00010
8 3PY 0.41251 -0.00042 -0.00044 -0.00043
9 3PZ -0.00017 0.33443 -0.00007 0.58892
10 4S -0.00119 -0.42904 0.00003 -4.26050
11 4PX -0.00032 0.00009 -1.57791 -0.00012
12 4PY 0.48816 -0.00014 -0.00088 0.00036
13 4PZ 0.00031 -0.02566 -0.00012 1.91404
14 5XX -0.00124 -3.05271 -0.00020 -0.14918
15 5YY -0.00106 -2.82147 -0.00005 -0.31477
16 5ZZ -0.00078 -2.73755 -0.00006 -0.24924
17 5XY -0.00002 -0.00002 -0.00002 0.00024
18 5XZ 0.00018 0.00001 0.05325 0.00000
19 5YZ -0.23723 0.00032 0.00014 0.00016
20 2 F 1S -0.43502 0.00623 0.00006 -0.56463
21 2S -1.13612 -0.14263 0.00043 -2.22036
22 2PX 0.00007 0.00003 0.02924 0.00027
23 2PY -0.15470 -0.02043 0.00010 -0.21684
24 2PZ -0.11445 -0.01997 0.00005 -0.08426
25 3S 5.00384 0.11271 -0.00102 8.37834
26 3PX -0.00028 -0.00021 0.04195 -0.00123
27 3PY 0.42138 0.18832 -0.00027 1.01658
28 3PZ 0.36613 0.15020 -0.00018 0.43056
29 4XX -1.84921 -0.08303 0.00018 -2.37953
30 4YY -1.61465 0.18210 0.00018 -2.08573
31 4ZZ -1.71419 0.08110 0.00035 -2.26366
32 4XY -0.00021 -0.00031 -0.07721 -0.00041
33 4XZ -0.00012 -0.00023 -0.03492 -0.00021
34 4YZ 0.17377 0.21658 -0.00018 0.12436
35 3 F 1S -0.00007 0.02178 -0.50782 -0.18379
36 2S -0.00020 -0.15417 -1.63074 -0.71113
37 2PX 0.00008 0.05912 0.20667 0.01729
38 2PY -0.04643 0.00006 0.00015 -0.00005
39 2PZ 0.00000 -0.00951 -0.03221 0.01622
40 3S 0.00088 0.01677 6.59692 2.93241
41 3PX -0.00022 -0.25397 -0.69044 -0.34048
42 3PY 0.08404 -0.00020 -0.00049 -0.00004
43 3PZ 0.00002 0.02454 0.09382 -0.14245
44 4XX 0.00005 0.40996 -1.88997 -0.68116
45 4YY -0.00057 -0.04904 -2.10447 -0.75904
46 4ZZ -0.00025 -0.04345 -2.10134 -0.68838
47 4XY -0.10501 0.00037 0.00018 -0.00003
48 4XZ 0.00006 -0.03406 -0.02581 -0.02390
49 4YZ -0.12674 0.00002 -0.00001 -0.00005
50 4 F 1S -0.00015 0.02175 0.50770 -0.18373
51 2S -0.00077 -0.15424 1.63024 -0.71093
52 2PX -0.00008 -0.05918 0.20659 -0.01730
53 2PY -0.04643 -0.00001 0.00012 0.00018
54 2PZ 0.00006 -0.00952 0.03222 0.01623
55 3S 0.00234 0.01714 -6.59517 2.93143
56 3PX 0.00052 0.25385 -0.69016 0.34048
57 3PY 0.08400 0.00008 -0.00036 -0.00055
58 3PZ -0.00029 0.02454 -0.09382 -0.14246
59 4XX -0.00045 0.40967 1.88963 -0.68090
60 4YY -0.00059 -0.04916 2.10392 -0.75877
61 4ZZ -0.00060 -0.04356 2.10077 -0.68813
62 4XY 0.10499 0.00019 -0.00015 -0.00039
63 4XZ -0.00011 0.03406 -0.02582 0.02386
64 4YZ -0.12670 0.00009 0.00003 0.00037
65 5 F 1S 0.43478 0.00592 0.00005 -0.56498
66 2S 1.13557 -0.14348 0.00002 -2.22172
67 2PX 0.00008 -0.00002 0.02932 -0.00026
68 2PY -0.15458 0.02041 0.00003 0.21688
69 2PZ 0.11458 -0.01997 -0.00001 -0.08445
70 3S -5.00107 0.11639 -0.00052 8.38356
71 3PX -0.00030 0.00020 0.04167 0.00120
72 3PY 0.42098 -0.18880 -0.00003 -1.01684
73 3PZ -0.36652 0.15081 0.00004 0.43154
74 4XX 1.84816 -0.08435 0.00021 -2.38113
75 4YY 1.61403 0.18091 0.00025 -2.08706
76 4ZZ 1.71312 0.08029 0.00013 -2.26482
77 4XY 0.00022 -0.00032 0.07729 -0.00037
78 4XZ -0.00013 0.00023 -0.03510 0.00019
79 4YZ 0.17395 -0.21695 -0.00010 -0.12469
Density Matrix:
1 2 3 4 5
1 1 S 1S 2.15546
2 2S -0.60594 2.37230
3 2PX 0.00000 -0.00001 2.03589
4 2PY 0.00000 0.00000 0.00001 2.02696
5 2PZ -0.01185 0.05641 0.00000 0.00000 2.06654
6 3S 0.06192 -0.51778 0.00002 0.00000 -0.12891
7 3PX -0.00001 0.00002 -0.12100 -0.00002 0.00001
8 3PY 0.00000 0.00000 -0.00002 -0.09535 -0.00002
9 3PZ 0.03342 -0.15648 0.00001 -0.00002 -0.20720
10 4S 0.05094 -0.21311 0.00002 0.00000 -0.15615
11 4PX 0.00000 0.00000 -0.00989 0.00001 -0.00001
12 4PY 0.00000 -0.00001 0.00000 -0.02767 -0.00002
13 4PZ 0.01504 -0.06487 0.00000 -0.00001 -0.05533
14 5XX 0.01733 0.00606 -0.00001 0.00000 0.01551
15 5YY 0.02359 -0.02291 0.00000 0.00000 0.00200
16 5ZZ 0.02451 -0.02774 0.00000 0.00000 0.00174
17 5XY 0.00000 0.00001 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00460 -0.00001 0.00000
19 5YZ 0.00000 0.00000 -0.00001 0.01806 -0.00001
20 2 F 1S 0.00153 -0.00592 0.00000 -0.00450 -0.00777
21 2S -0.00453 0.01639 -0.00002 0.01402 0.01003
22 2PX -0.00001 0.00006 -0.02159 -0.00011 -0.00012
23 2PY 0.01294 -0.05592 -0.00008 0.07282 0.09727
24 2PZ 0.00292 -0.00673 -0.00008 0.10200 0.06354
25 3S -0.00928 0.04695 0.00001 -0.01449 0.03118
26 3PX -0.00001 0.00004 -0.01359 -0.00007 -0.00009
27 3PY 0.00819 -0.03196 -0.00005 0.04647 0.07016
28 3PZ -0.00051 0.00872 -0.00005 0.06599 0.04800
29 4XX -0.00080 0.00255 0.00001 0.00077 -0.00411
30 4YY 0.00090 -0.00541 -0.00001 0.00512 0.00620
31 4ZZ 0.00052 -0.00371 -0.00001 0.00777 -0.00475
32 4XY 0.00000 0.00001 -0.00351 -0.00001 -0.00001
33 4XZ 0.00000 0.00001 -0.00283 -0.00001 -0.00001
34 4YZ 0.00110 -0.00547 -0.00001 0.00746 0.00528
35 3 F 1S 0.00275 -0.01156 0.00458 0.00000 -0.00615
36 2S -0.00441 0.01819 -0.00843 0.00000 0.00633
37 2PX -0.00373 0.00920 0.13128 0.00012 -0.05391
38 2PY 0.00000 0.00001 0.00010 -0.03865 -0.00002
39 2PZ -0.00736 0.03651 -0.01732 -0.00001 -0.00340
40 3S -0.01940 0.08805 0.00284 0.00000 0.04842
41 3PX 0.00087 -0.01228 0.09099 0.00008 -0.04792
42 3PY 0.00000 -0.00001 0.00007 -0.02486 -0.00002
43 3PZ -0.00655 0.03173 -0.01196 -0.00001 0.00156
44 4XX 0.00271 -0.01237 -0.01208 -0.00001 -0.00135
45 4YY 0.00081 -0.00352 0.00190 0.00001 -0.00375
46 4ZZ 0.00105 -0.00464 0.00195 0.00000 -0.00415
47 4XY 0.00000 -0.00001 -0.00001 0.00359 0.00000
48 4XZ -0.00033 0.00160 0.00093 0.00000 0.00428
49 4YZ 0.00000 0.00000 0.00000 -0.00054 0.00000
50 4 F 1S 0.00275 -0.01156 -0.00457 0.00000 -0.00615
51 2S -0.00441 0.01819 0.00841 0.00000 0.00633
52 2PX 0.00373 -0.00918 0.13125 0.00011 0.05392
53 2PY 0.00000 0.00001 0.00007 -0.03865 0.00000
54 2PZ -0.00736 0.03651 0.01731 0.00000 -0.00339
55 3S -0.01939 0.08804 -0.00285 0.00001 0.04841
56 3PX -0.00087 0.01229 0.09097 0.00009 0.04793
57 3PY 0.00000 0.00003 0.00004 -0.02485 0.00000
58 3PZ -0.00655 0.03172 0.01195 -0.00001 0.00156
59 4XX 0.00271 -0.01236 0.01208 0.00001 -0.00135
60 4YY 0.00081 -0.00352 -0.00190 -0.00001 -0.00375
61 4ZZ 0.00105 -0.00464 -0.00195 0.00000 -0.00415
62 4XY 0.00000 0.00000 0.00001 -0.00359 0.00000
63 4XZ 0.00033 -0.00160 0.00093 0.00000 -0.00427
64 4YZ 0.00000 0.00000 0.00000 -0.00054 0.00000
65 5 F 1S 0.00153 -0.00591 0.00000 0.00451 -0.00778
66 2S -0.00453 0.01637 0.00002 -0.01405 0.01007
67 2PX 0.00001 -0.00006 -0.02161 -0.00011 0.00011
68 2PY -0.01295 0.05597 -0.00008 0.07270 -0.09730
69 2PZ 0.00294 -0.00680 0.00008 -0.10205 0.06365
70 3S -0.00928 0.04695 -0.00003 0.01447 0.03118
71 3PX 0.00001 -0.00004 -0.01359 -0.00007 0.00008
72 3PY -0.00819 0.03199 -0.00005 0.04638 -0.07016
73 3PZ -0.00050 0.00868 0.00005 -0.06601 0.04807
74 4XX -0.00080 0.00255 0.00000 -0.00077 -0.00411
75 4YY 0.00090 -0.00541 0.00001 -0.00510 0.00621
76 4ZZ 0.00053 -0.00372 0.00001 -0.00779 -0.00474
77 4XY 0.00000 0.00001 0.00351 0.00001 -0.00001
78 4XZ 0.00000 -0.00001 -0.00283 -0.00001 0.00001
79 4YZ -0.00110 0.00547 -0.00001 0.00745 -0.00529
6 7 8 9 10
6 3S 1.56649
7 3PX -0.00006 0.47095
8 3PY -0.00001 0.00005 0.39892
9 3PZ 0.35056 -0.00002 0.00006 0.70429
10 4S 0.45093 -0.00005 0.00001 0.38643 0.33818
11 4PX 0.00000 0.00166 -0.00001 0.00002 0.00002
12 4PY 0.00002 0.00000 0.04098 0.00005 0.00004
13 4PZ 0.15041 0.00000 0.00004 0.13059 0.07015
14 5XX -0.07962 0.00002 -0.00001 -0.03523 -0.06175
15 5YY -0.01256 -0.00001 -0.00002 -0.00041 -0.00627
16 5ZZ -0.00894 -0.00001 0.00002 -0.01117 0.02555
17 5XY -0.00004 0.00001 0.00001 0.00000 0.00001
18 5XZ 0.00000 -0.02272 0.00004 0.00001 0.00000
19 5YZ 0.00000 0.00004 -0.06603 0.00004 0.00003
20 2 F 1S 0.03072 0.00000 -0.00039 0.00879 0.00821
21 2S -0.07223 0.00003 -0.01362 -0.01785 -0.01917
22 2PX -0.00011 0.04888 0.00029 0.00031 -0.00003
23 2PY 0.13439 0.00021 -0.18717 -0.25214 -0.02414
24 2PZ 0.03260 0.00021 -0.26123 -0.17086 -0.15649
25 3S -0.16151 -0.00006 0.07763 -0.01503 -0.06680
26 3PX -0.00005 0.02716 0.00017 0.00021 -0.00001
27 3PY 0.06501 0.00011 -0.10402 -0.16293 -0.02119
28 3PZ -0.01723 0.00012 -0.15433 -0.12112 -0.12378
29 4XX -0.00374 -0.00001 -0.00443 0.00158 0.00281
30 4YY 0.01106 0.00002 -0.01159 -0.01763 0.00100
31 4ZZ 0.00956 0.00002 -0.01640 0.00204 0.00083
32 4XY -0.00002 0.00501 0.00002 0.00002 0.00000
33 4XZ -0.00002 0.00408 0.00002 0.00001 0.00000
34 4YZ 0.01060 0.00001 -0.01301 -0.01215 -0.00582
35 3 F 1S 0.04045 0.00086 0.00000 0.01592 0.01493
36 2S -0.07344 0.00161 0.00000 -0.02115 -0.02284
37 2PX -0.03143 -0.34461 -0.00031 0.15637 0.15727
38 2PY -0.00006 -0.00028 0.09918 0.00006 0.00017
39 2PZ -0.07995 0.04145 0.00002 -0.00203 -0.12859
40 3S -0.24375 -0.05752 -0.00004 -0.11524 -0.11666
41 3PX 0.03326 -0.21681 -0.00020 0.13480 0.13673
42 3PY -0.00001 -0.00017 0.06270 0.00005 0.00014
43 3PZ -0.07085 0.02700 0.00001 -0.01493 -0.09919
44 4XX 0.02393 0.02673 0.00003 0.00037 0.00237
45 4YY 0.00893 -0.00023 -0.00001 0.00765 0.00671
46 4ZZ 0.01135 -0.00036 0.00000 0.00873 0.00916
47 4XY 0.00001 0.00002 -0.00547 -0.00001 -0.00001
48 4XZ -0.00378 -0.00209 0.00000 -0.00712 -0.00026
49 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000
50 4 F 1S 0.04044 -0.00086 0.00000 0.01591 0.01493
51 2S -0.07344 -0.00158 0.00002 -0.02115 -0.02284
52 2PX 0.03137 -0.34455 -0.00030 -0.15640 -0.15725
53 2PY 0.00000 -0.00017 0.09916 -0.00001 -0.00015
54 2PZ -0.07994 -0.04143 0.00001 -0.00204 -0.12860
55 3S -0.24369 0.05752 0.00002 -0.11520 -0.11662
56 3PX -0.03328 -0.21680 -0.00021 -0.13483 -0.13672
57 3PY -0.00004 -0.00010 0.06269 -0.00001 -0.00012
58 3PZ -0.07084 -0.02698 0.00001 -0.01494 -0.09920
59 4XX 0.02392 -0.02673 -0.00002 0.00036 0.00237
60 4YY 0.00893 0.00023 0.00001 0.00765 0.00671
61 4ZZ 0.01135 0.00036 0.00000 0.00873 0.00915
62 4XY 0.00000 -0.00001 0.00547 0.00000 -0.00001
63 4XZ 0.00378 -0.00209 0.00000 0.00711 0.00026
64 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000
65 5 F 1S 0.03072 0.00000 0.00037 0.00880 0.00821
66 2S -0.07223 -0.00001 0.01367 -0.01790 -0.01917
67 2PX 0.00010 0.04891 0.00027 -0.00028 0.00007
68 2PY -0.13449 0.00021 -0.18684 0.25218 0.02413
69 2PZ 0.03275 -0.00020 0.26133 -0.17113 -0.15647
70 3S -0.16158 0.00009 -0.07761 -0.01496 -0.06678
71 3PX 0.00004 0.02715 0.00016 -0.00019 0.00004
72 3PY -0.06508 0.00010 -0.10379 0.16288 0.02115
73 3PZ -0.01718 -0.00011 0.15435 -0.12126 -0.12377
74 4XX -0.00374 0.00000 0.00443 0.00158 0.00281
75 4YY 0.01106 -0.00002 0.01156 -0.01764 0.00100
76 4ZZ 0.00957 -0.00002 0.01642 0.00202 0.00082
77 4XY -0.00002 -0.00501 -0.00002 0.00002 0.00000
78 4XZ 0.00001 0.00408 0.00002 -0.00001 0.00000
79 4YZ -0.01061 0.00001 -0.01301 0.01218 0.00582
11 12 13 14 15
11 4PX 0.03240
12 4PY -0.00001 0.05426
13 4PZ 0.00000 -0.00001 0.05351
14 5XX -0.00001 0.00000 -0.02670 0.05181
15 5YY 0.00001 0.00001 0.01499 -0.02203 0.02326
16 5ZZ 0.00001 -0.00001 -0.00293 -0.01752 -0.00124
17 5XY -0.00001 0.00000 -0.00005 0.00003 -0.00002
18 5XZ 0.00616 -0.00002 0.00000 0.00000 0.00000
19 5YZ -0.00001 0.01397 -0.00002 0.00001 0.00000
20 2 F 1S 0.00000 -0.00659 -0.00065 0.00470 -0.00506
21 2S 0.00001 0.01492 0.00427 -0.01217 0.01251
22 2PX 0.08565 0.00003 0.00008 0.00012 -0.00007
23 2PY 0.00001 0.08157 -0.01725 -0.04640 -0.00935
24 2PZ 0.00007 -0.04545 0.02961 -0.03052 0.07694
25 3S -0.00002 0.03669 0.00976 -0.00011 0.01897
26 3PX 0.05276 0.00001 0.00006 0.00008 -0.00005
27 3PY 0.00000 0.05807 -0.00993 -0.02975 -0.00648
28 3PZ 0.00005 -0.02588 0.01882 -0.01673 0.05478
29 4XX 0.00000 -0.00231 -0.00202 0.00079 -0.00118
30 4YY 0.00000 0.00425 -0.00216 -0.00319 -0.00189
31 4ZZ 0.00001 -0.00326 0.00323 -0.00301 0.00349
32 4XY 0.00126 0.00000 0.00000 0.00001 0.00000
33 4XZ 0.00188 0.00000 0.00000 0.00001 -0.00001
34 4YZ 0.00000 0.00109 0.00128 -0.00219 0.00261
35 3 F 1S 0.00118 0.00001 0.00576 -0.01216 0.00443
36 2S -0.00348 -0.00001 -0.01173 0.03087 -0.01152
37 2PX 0.02774 -0.00005 0.06735 -0.12664 0.05692
38 2PY -0.00002 0.11602 -0.00001 -0.00015 0.00012
39 2PZ 0.08646 0.00003 0.06632 0.01997 -0.00233
40 3S -0.02549 -0.00004 -0.02447 0.03885 -0.00230
41 3PX 0.02424 -0.00003 0.05273 -0.09301 0.03841
42 3PY -0.00001 0.07885 0.00000 -0.00012 0.00009
43 3PZ 0.06088 0.00002 0.04343 0.01539 -0.00198
44 4XX -0.00070 0.00000 -0.00230 0.00637 -0.00419
45 4YY 0.00280 0.00000 0.00096 -0.00064 -0.00025
46 4ZZ 0.00265 0.00000 0.00094 -0.00092 -0.00123
47 4XY 0.00000 -0.00437 0.00000 0.00001 -0.00001
48 4XZ -0.00276 0.00000 -0.00391 0.00006 -0.00005
49 4YZ 0.00000 0.00088 0.00000 0.00000 0.00000
50 4 F 1S -0.00118 0.00000 0.00576 -0.01216 0.00442
51 2S 0.00347 0.00001 -0.01173 0.03086 -0.01151
52 2PX 0.02767 -0.00004 -0.06737 0.12664 -0.05691
53 2PY 0.00000 0.11606 0.00000 0.00012 -0.00007
54 2PZ -0.08648 -0.00004 0.06636 0.01997 -0.00233
55 3S 0.02547 0.00001 -0.02446 0.03883 -0.00229
56 3PX 0.02420 -0.00002 -0.05274 0.09301 -0.03841
57 3PY 0.00000 0.07889 0.00001 0.00009 -0.00005
58 3PZ -0.06090 -0.00002 0.04346 0.01539 -0.00198
59 4XX 0.00070 0.00000 -0.00231 0.00637 -0.00419
60 4YY -0.00280 0.00000 0.00096 -0.00064 -0.00026
61 4ZZ -0.00265 0.00000 0.00094 -0.00092 -0.00124
62 4XY 0.00000 0.00437 0.00000 0.00001 -0.00001
63 4XZ -0.00276 0.00000 0.00391 -0.00006 0.00005
64 4YZ 0.00000 0.00088 0.00000 0.00000 0.00000
65 5 F 1S 0.00000 0.00659 -0.00066 0.00471 -0.00505
66 2S 0.00000 -0.01492 0.00428 -0.01219 0.01250
67 2PX 0.08556 0.00002 -0.00008 -0.00012 0.00008
68 2PY -0.00001 0.08157 0.01711 0.04641 0.00951
69 2PZ -0.00006 0.04534 0.02955 -0.03057 0.07695
70 3S 0.00001 -0.03670 0.00979 -0.00011 0.01896
71 3PX 0.05269 0.00000 -0.00005 -0.00008 0.00006
72 3PY -0.00001 0.05806 0.00983 0.02976 0.00660
73 3PZ -0.00004 0.02580 0.01877 -0.01676 0.05478
74 4XX 0.00000 0.00230 -0.00202 0.00079 -0.00118
75 4YY 0.00000 -0.00426 -0.00215 -0.00319 -0.00190
76 4ZZ -0.00001 0.00326 0.00323 -0.00301 0.00350
77 4XY -0.00125 0.00000 0.00000 0.00001 0.00000
78 4XZ 0.00188 0.00000 0.00000 -0.00001 0.00001
79 4YZ 0.00000 0.00109 -0.00128 0.00220 -0.00261
16 17 18 19 20
16 5ZZ 0.01871
17 5XY -0.00001 0.01722
18 5XZ 0.00000 0.00000 0.01552
19 5YZ -0.00001 0.00000 -0.00001 0.02075
20 2 F 1S 0.00016 0.00001 0.00001 -0.00862 2.08581
21 2S 0.00415 -0.00002 -0.00002 0.02280 -0.21680
22 2PX -0.00004 -0.05087 -0.03852 -0.00011 -0.00003
23 2PY 0.05259 -0.00009 -0.00012 0.07832 0.02177
24 2PZ -0.04277 -0.00012 -0.00003 0.02519 0.01712
25 3S -0.00833 -0.00004 -0.00002 0.01325 -0.22546
26 3PX -0.00002 -0.03829 -0.02968 -0.00007 -0.00002
27 3PY 0.03540 -0.00006 -0.00008 0.04967 0.01079
28 3PZ -0.03284 -0.00008 -0.00002 0.01437 0.00737
29 4XX 0.00052 0.00001 0.00000 0.00020 -0.01941
30 4YY 0.00479 0.00000 -0.00001 0.00486 -0.02513
31 4ZZ -0.00126 0.00000 0.00000 0.00182 -0.02333
32 4XY 0.00000 -0.00238 -0.00270 -0.00001 0.00001
33 4XZ 0.00000 -0.00258 -0.00123 0.00000 0.00000
34 4YZ -0.00058 -0.00001 0.00000 0.00328 -0.00446
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69 2PZ -0.00832 0.00153 0.00069 0.00095 -0.00188
70 3S -0.00161 0.00345 -0.00261 -0.00105 -0.00002
71 3PX 0.00129 -0.00390 0.00375 -0.00264 -0.00864
72 3PY -0.00078 0.00002 0.00051 0.00090 -0.00291
73 3PZ -0.00629 0.00162 0.00034 0.00056 -0.00231
74 4XX 0.00017 -0.00023 0.00023 0.00003 -0.00116
75 4YY 0.00030 0.00008 0.00005 -0.00008 0.00015
76 4ZZ -0.00012 0.00009 -0.00003 0.00005 -0.00011
77 4XY 0.00012 0.00033 -0.00046 0.00012 0.00050
78 4XZ 0.00003 -0.00042 0.00013 -0.00009 -0.00050
79 4YZ 0.00024 -0.00006 0.00003 0.00002 -0.00022
51 52 53 54 55
51 2S 0.55556
52 2PX -0.04231 0.68554
53 2PY -0.00001 0.00001 0.83964
54 2PZ 0.00607 0.00401 -0.00004 0.86046
55 3S 0.57833 -0.06585 0.00002 -0.03029 0.65785
56 3PX -0.01978 0.47103 0.00001 -0.00201 -0.02115
57 3PY 0.00000 -0.00001 0.59992 -0.00002 0.00003
58 3PZ 0.00648 0.00588 -0.00002 0.61746 -0.01778
59 4XX 0.02041 0.03940 0.00000 0.00151 0.01398
60 4YY 0.00592 -0.00514 0.00002 0.00487 0.00205
61 4ZZ 0.00528 -0.00568 0.00000 0.00739 0.00052
62 4XY 0.00001 0.00001 0.03381 0.00000 0.00001
63 4XZ 0.00069 -0.00067 0.00000 0.03303 -0.00218
64 4YZ 0.00000 0.00000 0.00381 0.00001 0.00000
65 5 F 1S 0.00095 0.00539 0.01139 -0.01078 -0.00128
66 2S -0.00183 -0.02003 -0.02632 0.01850 0.00587
67 2PX 0.02615 0.06833 0.05625 -0.03346 0.06766
68 2PY 0.01222 0.07485 0.02744 -0.05339 0.00875
69 2PZ -0.00869 -0.02503 -0.06702 0.01598 0.04540
70 3S -0.00156 -0.00181 -0.06457 0.07291 0.02324
71 3PX 0.01899 0.04729 0.02106 0.00268 0.04165
72 3PY 0.00840 0.05282 0.02405 -0.05248 0.00331
73 3PZ -0.00449 -0.01135 -0.05845 0.01836 0.03834
74 4XX 0.00213 0.00093 0.00592 -0.00716 0.00104
75 4YY -0.00062 -0.00427 -0.00374 0.00188 -0.00161
76 4ZZ -0.00033 -0.00533 -0.00341 -0.00130 0.00001
77 4XY -0.00177 0.00132 0.00201 -0.00650 -0.00210
78 4XZ 0.00131 -0.00073 -0.00464 -0.00003 0.00250
79 4YZ 0.00113 0.00080 0.00307 -0.00281 -0.00045
56 57 58 59 60
56 3PX 0.32816
57 3PY 0.00000 0.42964
58 3PZ 0.00157 -0.00001 0.44392
59 4XX 0.02585 0.00000 0.00130 0.00421
60 4YY -0.00444 0.00002 0.00339 0.00051 0.00064
61 4ZZ -0.00502 0.00000 0.00526 0.00058 0.00066
62 4XY 0.00000 0.02440 0.00000 0.00000 0.00000
63 4XZ -0.00097 0.00000 0.02376 0.00029 0.00030
64 4YZ 0.00000 0.00257 0.00001 0.00000 0.00000
65 5 F 1S 0.00315 0.00780 -0.00795 0.00069 -0.00050
66 2S -0.01260 -0.01882 0.01386 -0.00253 0.00044
67 2PX 0.06349 0.02655 -0.01142 0.00684 -0.00512
68 2PY 0.05522 0.01555 -0.04125 0.00319 0.00199
69 2PZ -0.00670 -0.05589 0.01224 -0.00583 -0.00275
70 3S 0.00498 -0.04338 0.05247 -0.00402 -0.00059
71 3PX 0.04267 0.00519 0.01073 0.00527 -0.00289
72 3PY 0.03807 0.01393 -0.03946 0.00279 0.00152
73 3PZ 0.00125 -0.04658 0.01385 -0.00446 -0.00217
74 4XX 0.00051 0.00401 -0.00501 0.00024 0.00013
75 4YY -0.00349 -0.00254 0.00161 -0.00004 -0.00005
76 4ZZ -0.00385 -0.00299 -0.00106 -0.00025 0.00007
77 4XY 0.00045 0.00199 -0.00522 -0.00015 -0.00002
78 4XZ -0.00001 -0.00387 0.00031 0.00003 -0.00009
79 4YZ 0.00041 0.00232 -0.00207 0.00014 0.00012
61 62 63 64 65
61 4ZZ 0.00081
62 4XY 0.00000 0.00148
63 4XZ 0.00044 0.00000 0.00144
64 4YZ 0.00000 0.00010 0.00000 0.00005
65 5 F 1S -0.00028 0.00057 -0.00039 0.00042 2.08581
66 2S 0.00027 -0.00167 0.00096 -0.00067 -0.21680
67 2PX -0.00286 -0.00445 0.00392 0.00390 0.00003
68 2PY -0.00136 -0.00049 0.00011 0.00126 -0.02177
69 2PZ -0.00831 -0.00153 -0.00069 0.00095 0.01714
70 3S -0.00161 -0.00344 0.00261 -0.00105 -0.22543
71 3PX -0.00128 -0.00389 0.00375 0.00264 0.00002
72 3PY -0.00079 -0.00003 -0.00050 0.00091 -0.01079
73 3PZ -0.00629 -0.00162 -0.00034 0.00056 0.00738
74 4XX 0.00017 0.00022 -0.00023 0.00003 -0.01941
75 4YY 0.00030 -0.00008 -0.00005 -0.00008 -0.02513
76 4ZZ -0.00012 -0.00009 0.00003 0.00005 -0.02334
77 4XY -0.00012 0.00033 -0.00046 -0.00012 0.00001
78 4XZ -0.00003 -0.00042 0.00013 0.00009 0.00000
79 4YZ 0.00024 0.00006 -0.00003 0.00002 0.00446
66 67 68 69 70
66 2S 0.57232
67 2PX -0.00006 0.89369
68 2PY 0.04024 0.00020 0.72864
69 2PZ -0.03367 -0.00014 0.10019 0.77292
70 3S 0.57361 -0.00015 0.09150 -0.07049 0.61983
71 3PX -0.00003 0.61002 0.00016 -0.00011 -0.00008
72 3PY 0.02103 0.00017 0.47861 0.09012 0.04684
73 3PZ -0.01673 -0.00012 0.09102 0.52404 -0.03005
74 4XX 0.00663 0.00006 0.00358 -0.00427 0.00407
75 4YY 0.01902 -0.00002 -0.04214 -0.01118 0.01363
76 4ZZ 0.01495 -0.00001 0.01013 0.03576 0.01079
77 4XY -0.00002 -0.02997 0.00003 0.00001 -0.00001
78 4XZ 0.00001 0.02460 0.00001 0.00003 0.00001
79 4YZ -0.00920 0.00001 0.01506 -0.02307 -0.00696
71 72 73 74 75
71 3PX 0.41881
72 3PY 0.00013 0.31670
73 3PZ -0.00009 0.07452 0.35889
74 4XX 0.00004 0.00274 -0.00337 0.00061
75 4YY -0.00001 -0.02770 -0.00936 0.00035 0.00380
76 4ZZ -0.00001 0.00802 0.02376 0.00032 0.00012
77 4XY -0.02106 0.00002 0.00001 0.00000 0.00000
78 4XZ 0.01712 0.00001 0.00002 0.00000 0.00000
79 4YZ 0.00001 0.00914 -0.01516 0.00015 -0.00109
76 77 78 79
76 4ZZ 0.00265
77 4XY 0.00000 0.00122
78 4XZ 0.00000 -0.00093 0.00080
79 4YZ -0.00124 0.00000 0.00000 0.00144
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.15546
2 2S -0.15920 2.37230
3 2PX 0.00000 0.00000 2.03589
4 2PY 0.00000 0.00000 0.00000 2.02696
5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06654
6 3S 0.00063 -0.16715 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 -0.03757 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -0.02961 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06434
10 4S 0.00165 -0.05308 0.00000 0.00000 0.00000
11 4PX 0.00000 0.00000 -0.00069 0.00000 0.00000
12 4PY 0.00000 0.00000 0.00000 -0.00193 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00385
14 5XX 0.00004 0.00095 0.00000 0.00000 0.00000
15 5YY 0.00006 -0.00358 0.00000 0.00000 0.00000
16 5ZZ 0.00006 -0.00434 0.00000 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
21 2S 0.00000 0.00001 0.00000 -0.00001 -0.00001
22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 2PY 0.00000 -0.00005 0.00000 -0.00009 -0.00012
24 2PZ 0.00000 -0.00001 0.00000 -0.00012 -0.00005
25 3S -0.00003 0.00138 0.00000 0.00026 -0.00046
26 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000
27 3PY 0.00007 -0.00229 0.00000 -0.00148 -0.00255
28 3PZ 0.00000 0.00051 0.00000 -0.00240 -0.00079
29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YY 0.00000 -0.00010 0.00000 -0.00008 -0.00011
31 4ZZ 0.00000 -0.00005 0.00000 -0.00011 0.00003
32 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000
33 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000
34 4YZ 0.00000 -0.00013 0.00000 -0.00018 -0.00009
35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 2PX 0.00000 -0.00001 -0.00016 0.00000 -0.00001
38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 3S -0.00004 0.00195 0.00005 0.00000 -0.00007
41 3PX -0.00001 0.00089 -0.00467 0.00000 -0.00022
42 3PY 0.00000 0.00000 0.00000 -0.00024 0.00000
43 3PZ 0.00000 0.00017 -0.00005 0.00000 0.00001
44 4XX 0.00000 -0.00024 -0.00030 0.00000 0.00000
45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000
48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002
49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
51 2S 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PX 0.00000 -0.00001 -0.00016 0.00000 -0.00001
53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 3S -0.00004 0.00195 0.00005 0.00000 -0.00007
56 3PX -0.00001 0.00089 -0.00466 0.00000 -0.00022
57 3PY 0.00000 0.00000 0.00000 -0.00024 0.00000
58 3PZ 0.00000 0.00017 -0.00005 0.00000 0.00001
59 4XX 0.00000 -0.00024 -0.00030 0.00000 0.00000
60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000
63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002
64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
66 2S 0.00000 0.00001 0.00000 -0.00001 -0.00001
67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 2PY 0.00000 -0.00005 0.00000 -0.00010 -0.00012
69 2PZ 0.00000 -0.00001 0.00000 -0.00012 -0.00005
70 3S -0.00003 0.00138 0.00000 0.00026 -0.00046
71 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000
72 3PY 0.00007 -0.00230 0.00000 -0.00148 -0.00255
73 3PZ 0.00000 0.00051 0.00000 -0.00240 -0.00079
74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4YY 0.00000 -0.00010 0.00000 -0.00008 -0.00011
76 4ZZ 0.00000 -0.00005 0.00000 -0.00011 0.00003
77 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000
78 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000
79 4YZ 0.00000 -0.00014 0.00000 -0.00018 -0.00010
6 7 8 9 10
6 3S 1.56649
7 3PX 0.00000 0.47095
8 3PY 0.00000 0.00000 0.39892
9 3PZ 0.00000 0.00000 0.00000 0.70429
10 4S 0.37351 0.00000 0.00000 0.00000 0.33818
11 4PX 0.00000 0.00105 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 0.02596 0.00000 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.08272 0.00000
14 5XX -0.05810 0.00000 0.00000 0.00000 -0.03687
15 5YY -0.00916 0.00000 0.00000 0.00000 -0.00374
16 5ZZ -0.00652 0.00000 0.00000 0.00000 0.01526
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 F 1S 0.00027 0.00000 0.00001 -0.00012 0.00022
21 2S -0.00500 0.00000 0.00153 0.00163 -0.00305
22 2PX 0.00000 0.00151 0.00000 0.00000 0.00000
23 2PY 0.00759 0.00000 0.01257 0.02002 -0.00127
24 2PZ 0.00149 0.00000 0.02074 0.00573 -0.00666
25 3S -0.03449 0.00000 -0.01921 0.00302 -0.02398
26 3PX 0.00000 0.00480 0.00000 0.00000 0.00000
27 3PY 0.01868 0.00000 0.01894 0.04738 -0.00525
28 3PZ -0.00401 0.00000 0.04488 0.00715 -0.02487
29 4XX -0.00032 0.00000 0.00055 -0.00016 0.00061
30 4YY 0.00200 0.00000 0.00205 0.00418 0.00025
31 4ZZ 0.00141 0.00000 0.00385 -0.00020 0.00020
32 4XY 0.00000 0.00050 0.00000 0.00000 0.00000
33 4XZ 0.00000 0.00033 0.00000 0.00000 0.00000
34 4YZ 0.00141 0.00000 0.00202 0.00111 -0.00029
35 3 F 1S 0.00026 0.00001 0.00000 -0.00002 0.00036
36 2S -0.00397 0.00019 0.00000 0.00018 -0.00329
37 2PX 0.00186 0.03842 0.00000 0.00157 -0.01008
38 2PY 0.00000 0.00000 0.00235 0.00000 0.00000
39 2PZ -0.00035 0.00042 0.00000 -0.00005 -0.00061
40 3S -0.04453 -0.01621 0.00000 0.00241 -0.03866
41 3PX -0.01103 0.08640 0.00000 0.00549 -0.04213
42 3PY 0.00000 0.00000 0.00937 0.00000 0.00000
43 3PZ -0.00175 0.00110 0.00000 -0.00219 -0.00227
44 4XX 0.00498 0.00882 0.00000 -0.00001 0.00061
45 4YY 0.00062 -0.00003 0.00000 -0.00008 0.00133
46 4ZZ 0.00079 -0.00005 0.00000 -0.00001 0.00182
47 4XY 0.00000 0.00000 0.00058 0.00000 0.00000
48 4XZ 0.00007 0.00007 0.00000 0.00074 0.00000
49 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000
50 4 F 1S 0.00026 0.00001 0.00000 -0.00002 0.00036
51 2S -0.00397 0.00019 0.00000 0.00018 -0.00329
52 2PX 0.00185 0.03840 0.00000 0.00157 -0.01007
53 2PY 0.00000 0.00000 0.00235 0.00000 0.00000
54 2PZ -0.00035 0.00042 0.00000 -0.00005 -0.00061
55 3S -0.04451 -0.01621 0.00000 0.00241 -0.03864
56 3PX -0.01104 0.08638 0.00000 0.00549 -0.04212
57 3PY 0.00000 0.00000 0.00936 0.00000 0.00000
58 3PZ -0.00175 0.00110 0.00000 -0.00219 -0.00227
59 4XX 0.00498 0.00881 0.00000 -0.00001 0.00061
60 4YY 0.00062 -0.00003 0.00000 -0.00008 0.00133
61 4ZZ 0.00079 -0.00005 0.00000 -0.00001 0.00181
62 4XY 0.00000 0.00000 0.00058 0.00000 0.00000
63 4XZ 0.00007 0.00007 0.00000 0.00073 0.00000
64 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000
65 5 F 1S 0.00027 0.00000 0.00001 -0.00012 0.00022
66 2S -0.00500 0.00000 0.00154 0.00163 -0.00305
67 2PX 0.00000 0.00151 0.00000 0.00000 0.00000
68 2PY 0.00760 0.00000 0.01254 0.02004 -0.00127
69 2PZ 0.00150 0.00000 0.02077 0.00576 -0.00667
70 3S -0.03453 0.00000 -0.01921 0.00301 -0.02398
71 3PX 0.00000 0.00480 0.00000 0.00000 0.00000
72 3PY 0.01870 0.00000 0.01886 0.04740 -0.00524
73 3PZ -0.00401 0.00000 0.04491 0.00719 -0.02490
74 4XX -0.00032 0.00000 0.00055 -0.00016 0.00061
75 4YY 0.00200 0.00000 0.00204 0.00418 0.00025
76 4ZZ 0.00142 0.00000 0.00386 -0.00019 0.00020
77 4XY 0.00000 0.00050 0.00000 0.00000 0.00000
78 4XZ 0.00000 0.00033 0.00000 0.00000 0.00000
79 4YZ 0.00141 0.00000 0.00202 0.00112 -0.00029
11 12 13 14 15
11 4PX 0.03240
12 4PY 0.00000 0.05426
13 4PZ 0.00000 0.00000 0.05351
14 5XX 0.00000 0.00000 0.00000 0.05181
15 5YY 0.00000 0.00000 0.00000 -0.00734 0.02326
16 5ZZ 0.00000 0.00000 0.00000 -0.00584 -0.00041
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 F 1S 0.00000 0.00028 0.00002 0.00000 -0.00004
21 2S 0.00000 -0.00348 -0.00081 -0.00009 0.00095
22 2PX 0.00561 0.00000 0.00000 0.00000 0.00000
23 2PY 0.00000 -0.00101 0.00109 -0.00039 -0.00057
24 2PZ 0.00000 0.00287 0.00043 -0.00021 0.00608
25 3S 0.00000 -0.01590 -0.00343 -0.00001 0.00389
26 3PX 0.01632 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 0.00058 0.00241 -0.00460 -0.00130
28 3PZ 0.00000 0.00628 0.00212 -0.00210 0.01645
29 4XX 0.00000 0.00070 0.00050 0.00003 -0.00009
30 4YY 0.00000 -0.00112 0.00062 -0.00017 -0.00026
31 4ZZ 0.00000 0.00110 -0.00065 -0.00012 0.00080
32 4XY 0.00010 0.00000 0.00000 0.00000 0.00000
33 4XZ 0.00012 0.00000 0.00000 0.00000 0.00000
34 4YZ 0.00000 -0.00001 0.00003 -0.00012 0.00050
35 3 F 1S 0.00006 0.00000 -0.00002 -0.00009 0.00000
36 2S -0.00099 0.00000 0.00025 0.00274 -0.00006
37 2PX -0.00190 0.00000 0.00064 0.01515 -0.00043
38 2PY 0.00000 0.00689 0.00000 0.00000 0.00000
39 2PZ 0.00082 0.00000 0.00389 0.00023 0.00000
40 3S -0.01373 0.00000 0.00098 0.00952 -0.00016
41 3PX -0.00522 0.00000 0.00196 0.03811 -0.00649
42 3PY 0.00000 0.02252 0.00000 0.00000 0.00000
43 3PZ 0.00227 0.00000 0.01228 0.00068 -0.00002
44 4XX -0.00026 0.00000 0.00008 0.00231 -0.00026
45 4YY 0.00104 0.00000 -0.00003 -0.00006 -0.00001
46 4ZZ 0.00099 0.00000 -0.00002 -0.00008 -0.00001
47 4XY 0.00000 0.00041 0.00000 0.00000 0.00000
48 4XZ 0.00002 0.00000 0.00037 0.00000 0.00000
49 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000
50 4 F 1S 0.00006 0.00000 -0.00002 -0.00009 0.00000
51 2S -0.00099 0.00000 0.00025 0.00273 -0.00006
52 2PX -0.00190 0.00000 0.00064 0.01514 -0.00043
53 2PY 0.00000 0.00689 0.00000 0.00000 0.00000
54 2PZ 0.00082 0.00000 0.00389 0.00023 0.00000
55 3S -0.01372 0.00000 0.00098 0.00951 -0.00016
56 3PX -0.00521 0.00000 0.00196 0.03811 -0.00649
57 3PY 0.00000 0.02253 0.00000 0.00000 0.00000
58 3PZ 0.00227 0.00000 0.01229 0.00068 -0.00002
59 4XX -0.00026 0.00000 0.00008 0.00231 -0.00026
60 4YY 0.00104 0.00000 -0.00003 -0.00006 -0.00001
61 4ZZ 0.00099 0.00000 -0.00002 -0.00008 -0.00001
62 4XY 0.00000 0.00041 0.00000 0.00000 0.00000
63 4XZ 0.00002 0.00000 0.00037 0.00000 0.00000
64 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000
65 5 F 1S 0.00000 0.00028 0.00002 0.00000 -0.00004
66 2S 0.00000 -0.00348 -0.00081 -0.00009 0.00094
67 2PX 0.00561 0.00000 0.00000 0.00000 0.00000
68 2PY 0.00000 -0.00100 0.00108 -0.00039 -0.00058
69 2PZ 0.00000 0.00286 0.00042 -0.00021 0.00609
70 3S 0.00000 -0.01590 -0.00344 -0.00001 0.00389
71 3PX 0.01631 0.00000 0.00000 0.00000 0.00000
72 3PY 0.00000 0.00061 0.00239 -0.00460 -0.00132
73 3PZ 0.00000 0.00626 0.00211 -0.00210 0.01646
74 4XX 0.00000 0.00070 0.00050 0.00003 -0.00009
75 4YY 0.00000 -0.00112 0.00062 -0.00017 -0.00026
76 4ZZ 0.00000 0.00110 -0.00065 -0.00012 0.00080
77 4XY 0.00010 0.00000 0.00000 0.00000 0.00000
78 4XZ 0.00012 0.00000 0.00000 0.00000 0.00000
79 4YZ 0.00000 -0.00001 0.00003 -0.00012 0.00050
16 17 18 19 20
16 5ZZ 0.01871
17 5XY 0.00000 0.01722
18 5XZ 0.00000 0.00000 0.01552
19 5YZ 0.00000 0.00000 0.00000 0.02075
20 2 F 1S 0.00000 0.00000 0.00000 -0.00009 2.08581
21 2S 0.00022 0.00000 0.00000 0.00219 -0.05297
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60 4YY 0.00000 0.00000 0.00000 0.00017 0.00064
61 4ZZ 0.00000 0.00000 0.00000 0.00019 0.00022
62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000
66 2S -0.00018 -0.00020 -0.00010 0.00000 0.00000
67 2PX -0.00080 -0.00030 -0.00009 -0.00001 0.00000
68 2PY -0.00063 -0.00009 -0.00025 0.00000 0.00000
69 2PZ -0.00005 -0.00034 -0.00002 0.00000 0.00000
70 3S 0.00036 -0.00235 -0.00202 -0.00010 -0.00001
71 3PX -0.00421 -0.00053 0.00078 -0.00025 0.00013
72 3PY -0.00388 -0.00052 -0.00213 -0.00014 -0.00003
73 3PZ 0.00009 -0.00251 0.00000 -0.00016 -0.00005
74 4XX 0.00002 0.00020 0.00017 0.00000 0.00000
75 4YY -0.00016 -0.00005 -0.00004 0.00000 0.00000
76 4ZZ -0.00013 -0.00007 0.00001 0.00000 0.00000
77 4XY 0.00002 0.00005 0.00016 0.00000 0.00000
78 4XZ 0.00000 0.00012 0.00000 0.00000 0.00000
79 4YZ -0.00001 -0.00003 -0.00001 0.00000 0.00000
61 62 63 64 65
61 4ZZ 0.00081
62 4XY 0.00000 0.00148
63 4XZ 0.00000 0.00000 0.00144
64 4YZ 0.00000 0.00000 0.00000 0.00005
65 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.08581
66 2S 0.00000 0.00000 0.00000 0.00000 -0.05297
67 2PX 0.00000 0.00001 0.00000 0.00000 0.00000
68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 3S -0.00002 -0.00008 -0.00004 0.00001 -0.03869
71 3PX 0.00004 0.00018 0.00012 0.00008 0.00000
72 3PY 0.00002 0.00000 -0.00002 0.00001 0.00000
73 3PZ -0.00005 -0.00005 0.00000 0.00000 0.00000
74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00045
75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00058
76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00054
77 4XY 0.00000 0.00001 0.00001 0.00000 0.00000
78 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000
79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 2S 0.57232
67 2PX 0.00000 0.89369
68 2PY 0.00000 0.00000 0.72864
69 2PZ 0.00000 0.00000 0.00000 0.77292
70 3S 0.43796 0.00000 0.00000 0.00000 0.61983
71 3PX 0.00000 0.30471 0.00000 0.00000 0.00000
72 3PY 0.00000 0.00000 0.23907 0.00000 0.00000
73 3PZ 0.00000 0.00000 0.00000 0.26177 0.00000
74 4XX 0.00296 0.00000 0.00000 0.00000 0.00289
75 4YY 0.00851 0.00000 0.00000 0.00000 0.00966
76 4ZZ 0.00669 0.00000 0.00000 0.00000 0.00765
77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 3PX 0.41881
72 3PY 0.00000 0.31670
73 3PZ 0.00000 0.00000 0.35889
74 4XX 0.00000 0.00000 0.00000 0.00061
75 4YY 0.00000 0.00000 0.00000 0.00012 0.00380
76 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00004
77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79
76 4ZZ 0.00265
77 4XY 0.00000 0.00122
78 4XZ 0.00000 0.00000 0.00080
79 4YZ 0.00000 0.00000 0.00000 0.00144
Gross orbital populations:
1
1 1 S 1S 1.99868
2 2S 1.98996
3 2PX 1.98696
4 2PY 1.98647
5 2PZ 1.98948
6 3S 1.57167
7 3PX 0.68694
8 3PY 0.59567
9 3PZ 0.91836
10 4S 0.32090
11 4PX 0.04326
12 4PY 0.11854
13 4PZ 0.17775
14 5XX 0.06606
15 5YY 0.03701
16 5ZZ 0.01979
17 5XY 0.05326
18 5XZ 0.04669
19 5YZ 0.07297
20 2 F 1S 1.99317
21 2S 0.96861
22 2PX 1.20500
23 2PY 1.01363
24 2PZ 1.06535
25 3S 0.94186
26 3PX 0.73780
27 3PY 0.62035
28 3PZ 0.66003
29 4XX 0.00900
30 4YY 0.03045
31 4ZZ 0.02265
32 4XY 0.00280
33 4XZ 0.00181
34 4YZ 0.00613
35 3 F 1S 1.99317
36 2S 0.95334
37 2PX 0.96313
38 2PY 1.14838
39 2PZ 1.17398
40 3S 0.96960
41 3PX 0.60246
42 3PY 0.75535
43 3PZ 0.76315
44 4XX 0.03724
45 4YY 0.00757
46 4ZZ 0.00698
47 4XY 0.00321
48 4XZ 0.00337
49 4YZ 0.00029
50 4 F 1S 1.99317
51 2S 0.95332
52 2PX 0.96310
53 2PY 1.14838
54 2PZ 1.17398
55 3S 0.96966
56 3PX 0.60254
57 3PY 0.75538
58 3PZ 0.76318
59 4XX 0.03723
60 4YY 0.00756
61 4ZZ 0.00698
62 4XY 0.00320
63 4XZ 0.00337
64 4YZ 0.00029
65 5 F 1S 1.99317
66 2S 0.96863
67 2PX 1.20504
68 2PY 1.01384
69 2PZ 1.06523
70 3S 0.94171
71 3PX 0.73774
72 3PY 0.62036
73 3PZ 0.65980
74 4XX 0.00901
75 4YY 0.03045
76 4ZZ 0.02269
77 4XY 0.00280
78 4XZ 0.00181
79 4YZ 0.00613
Condensed to atoms (all electrons):
1 2 3 4 5
1 S 14.120528 0.182320 0.097576 0.097578 0.182408
2 F 0.182320 9.156169 -0.024326 -0.024245 -0.011313
3 F 0.097576 -0.024326 9.331135 0.001152 -0.024302
4 F 0.097578 -0.024245 0.001152 9.331221 -0.024357
5 F 0.182408 -0.011313 -0.024302 -0.024357 9.155966
Mulliken charges:
1
1 S 1.319591
2 F -0.278606
3 F -0.381234
4 F -0.381349
5 F -0.278402
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 S 1.319591
2 F -0.278606
3 F -0.381234
4 F -0.381349
5 F -0.278402
Electronic spatial extent (au): <R**2>= 387.0703
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0013 Y= 0.0014 Z= 0.8871 Tot= 0.8871
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.2565 YY= -30.7833 ZZ= -30.0538
XY= -0.0028 XZ= 0.0003 YZ= -0.0006
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.8920 YY= 1.5812 ZZ= 2.3107
XY= -0.0028 XZ= 0.0003 YZ= -0.0006
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0047 YYY= 0.0038 ZZZ= -4.2135 XYY= 0.0003
XXY= -0.0015 XXZ= -3.0170 XZZ= 0.0004 YZZ= -0.0001
YYZ= -0.0883 XYZ= -0.0018
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -194.5285 YYYY= -106.3194 ZZZZ= -57.3745 XXXY= -0.0107
XXXZ= 0.0010 YYYX= -0.0029 YYYZ= -0.0011 ZZZX= 0.0002
ZZZY= -0.0023 XXYY= -48.0241 XXZZ= -40.3757 YYZZ= -26.2608
XXYZ= -0.0009 YYXZ= 0.0001 ZZXY= -0.0022
N-N= 2.928568217374D+02 E-N=-2.482238005750D+03 KE= 7.933115102203D+02
Orbital energies and kinetic energies (alpha):
1 2
1 O -89.193581 120.983402
2 O -24.774020 37.081028
3 O -24.773917 37.081044
4 O -24.702234 37.081455
5 O -24.702155 37.081408
6 O -8.213837 18.536915
7 O -6.179462 17.518771
8 O -6.178058 17.518025
9 O -6.171813 17.533418
10 O -1.322086 3.340764
11 O -1.260310 3.824900
12 O -1.194500 3.712440
13 O -1.179738 3.941390
14 O -0.789634 3.585926
15 O -0.615860 3.063970
16 O -0.594291 2.951190
17 O -0.579381 2.649255
18 O -0.508235 2.925110
19 O -0.491086 3.199604
20 O -0.475901 3.097802
21 O -0.473454 3.271813
22 O -0.425765 3.181830
23 O -0.417147 3.228114
24 O -0.405791 3.395694
25 O -0.397760 3.475678
26 O -0.342812 3.394808
27 V -0.079526 3.049236
28 V -0.007763 4.484671
29 V 0.058731 4.005119
30 V 0.253534 1.927829
31 V 0.299490 2.386518
32 V 0.302637 2.031931
33 V 0.305890 1.754732
34 V 0.541696 2.837251
35 V 0.568980 2.841263
36 V 0.578167 2.824973
37 V 0.808384 3.024409
38 V 0.843117 3.161922
39 V 1.079536 3.652224
40 V 1.094604 4.162548
41 V 1.105420 3.900634
42 V 1.124519 4.177892
43 V 1.126954 4.035437
44 V 1.179907 4.310048
45 V 1.187423 4.258006
46 V 1.197600 3.960777
47 V 1.292292 4.385055
48 V 1.304798 4.261951
49 V 1.343847 4.425199
50 V 1.419046 4.235009
51 V 1.448426 3.488853
52 V 1.456361 3.181820
53 V 1.730132 2.899212
54 V 1.733306 2.783211
55 V 1.737290 2.771025
56 V 1.741330 2.925289
57 V 1.766502 3.259982
58 V 1.797896 2.847998
59 V 1.803837 3.097525
60 V 1.830255 2.846613
61 V 1.845690 2.907548
62 V 1.853051 2.877502
63 V 1.964125 3.495304
64 V 1.971379 3.375706
65 V 1.985736 3.470743
66 V 1.990122 3.212915
67 V 1.995972 3.402599
68 V 2.036781 3.470518
69 V 2.042959 3.712502
70 V 2.148281 3.723164
71 V 2.379522 5.440743
72 V 2.424857 6.440983
73 V 2.727559 5.657237
74 V 2.802755 5.537075
75 V 3.773815 10.835108
76 V 3.890932 11.143426
77 V 4.084006 12.006387
78 V 4.378109 12.542554
79 V 4.900581 13.975069
Total kinetic energy from orbitals= 7.933115102203D+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: sf4 optimisation
Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 S 1 S Cor( 1S) 2.00000 -86.79772
2 S 1 S Cor( 2S) 1.99997 -10.53607
3 S 1 S Val( 3S) 1.69054 -0.73064
4 S 1 S Ryd( 4S) 0.02231 0.44111
5 S 1 S Ryd( 5S) 0.00002 3.87390
6 S 1 px Cor( 2p) 1.99998 -6.17338
7 S 1 px Val( 3p) 0.60159 -0.20071
8 S 1 px Ryd( 4p) 0.00776 0.38934
9 S 1 py Cor( 2p) 1.99998 -6.17493
10 S 1 py Val( 3p) 0.54322 -0.24880
11 S 1 py Ryd( 4p) 0.01207 0.32356
12 S 1 pz Cor( 2p) 1.99998 -6.16900
13 S 1 pz Val( 3p) 1.03496 -0.28526
14 S 1 pz Ryd( 4p) 0.00795 0.33414
15 S 1 dxy Ryd( 3d) 0.01746 0.64397
16 S 1 dxz Ryd( 3d) 0.01580 0.65315
17 S 1 dyz Ryd( 3d) 0.01513 0.85397
18 S 1 dx2y2 Ryd( 3d) 0.02990 0.83639
19 S 1 dz2 Ryd( 3d) 0.01810 0.68785
20 F 2 S Cor( 1S) 1.99998 -24.58816 21 F 2 S Val( 2S) 1.92907 -1.34423 22 F 2 S Ryd( 3S) 0.00111 1.79535 23 F 2 S Ryd( 4S) 0.00026 3.08584 24 F 2 px Val( 2p) 1.96633 -0.47207 25 F 2 px Ryd( 3p) 0.00050 1.28102 26 F 2 py Val( 2p) 1.74430 -0.48957 27 F 2 py Ryd( 3p) 0.00015 2.01376 28 F 2 pz Val( 2p) 1.80527 -0.48473 29 F 2 pz Ryd( 3p) 0.00028 1.49704 30 F 2 dxy Ryd( 3d) 0.00131 1.83977 31 F 2 dxz Ryd( 3d) 0.00087 1.81453 32 F 2 dyz Ryd( 3d) 0.00208 2.19411 33 F 2 dx2y2 Ryd( 3d) 0.00146 1.97082 34 F 2 dz2 Ryd( 3d) 0.00167 1.85534
35 F 3 S Cor( 1S) 1.99998 -24.53131 36 F 3 S Val( 2S) 1.94387 -1.27401 37 F 3 S Ryd( 3S) 0.00100 1.80907 38 F 3 S Ryd( 4S) 0.00005 3.88551 39 F 3 px Val( 2p) 1.68984 -0.43245 40 F 3 px Ryd( 3p) 0.00026 1.64631 41 F 3 py Val( 2p) 1.93140 -0.41145 42 F 3 py Ryd( 3p) 0.00018 1.26867 43 F 3 pz Val( 2p) 1.96487 -0.41235 44 F 3 pz Ryd( 3p) 0.00015 1.28431 45 F 3 dxy Ryd( 3d) 0.00160 1.89580 46 F 3 dxz Ryd( 3d) 0.00157 1.89438 47 F 3 dyz Ryd( 3d) 0.00005 1.86143 48 F 3 dx2y2 Ryd( 3d) 0.00158 2.14983 49 F 3 dz2 Ryd( 3d) 0.00056 1.94071
50 F 4 S Cor( 1S) 1.99998 -24.53127 51 F 4 S Val( 2S) 1.94390 -1.27391 52 F 4 S Ryd( 3S) 0.00100 1.80896 53 F 4 S Ryd( 4S) 0.00005 3.88538 54 F 4 px Val( 2p) 1.68982 -0.43234 55 F 4 px Ryd( 3p) 0.00026 1.64628 56 F 4 py Val( 2p) 1.93141 -0.41136 57 F 4 py Ryd( 3p) 0.00018 1.26869 58 F 4 pz Val( 2p) 1.96489 -0.41226 59 F 4 pz Ryd( 3p) 0.00015 1.28433 60 F 4 dxy Ryd( 3d) 0.00159 1.89580 61 F 4 dxz Ryd( 3d) 0.00157 1.89438 62 F 4 dyz Ryd( 3d) 0.00004 1.86149 63 F 4 dx2y2 Ryd( 3d) 0.00158 2.14970 64 F 4 dz2 Ryd( 3d) 0.00056 1.94071
65 F 5 S Cor( 1S) 1.99998 -24.58817 66 F 5 S Val( 2S) 1.92899 -1.34440 67 F 5 S Ryd( 3S) 0.00112 1.79566 68 F 5 S Ryd( 4S) 0.00026 3.08561 69 F 5 px Val( 2p) 1.96631 -0.47220 70 F 5 px Ryd( 3p) 0.00050 1.28110 71 F 5 py Val( 2p) 1.74455 -0.48973 72 F 5 py Ryd( 3p) 0.00015 2.01347 73 F 5 pz Val( 2p) 1.80510 -0.48491 74 F 5 pz Ryd( 3p) 0.00028 1.49771 75 F 5 dxy Ryd( 3d) 0.00131 1.83973 76 F 5 dxz Ryd( 3d) 0.00088 1.81457 77 F 5 dyz Ryd( 3d) 0.00208 2.19467 78 F 5 dx2y2 Ryd( 3d) 0.00146 1.97067 79 F 5 dz2 Ryd( 3d) 0.00168 1.85550
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
S 1 1.98327 9.99991 3.87030 0.14651 14.01673
F 2 -0.45466 1.99998 7.44497 0.00971 9.45466
F 3 -0.53697 1.99998 7.52998 0.00700 9.53697
F 4 -0.53701 1.99998 7.53002 0.00700 9.53701
F 5 -0.45464 1.99998 7.44495 0.00972 9.45464
=======================================================================
* Total * 0.00000 17.99983 33.82022 0.17995 52.00000
Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 33.82022 ( 99.4712% of 34) Natural Minimal Basis 51.82005 ( 99.6539% of 52) Natural Rydberg Basis 0.17995 ( 0.3461% of 52) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
S 1 [core]3S( 1.69)3p( 2.18)4S( 0.02)3d( 0.10)4p( 0.03)
F 2 [core]2S( 1.93)2p( 5.52)3d( 0.01)
F 3 [core]2S( 1.94)2p( 5.59)3d( 0.01)
F 4 [core]2S( 1.94)2p( 5.59)3d( 0.01)
F 5 [core]2S( 1.93)2p( 5.52)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 51.32184 0.67816 9 4 0 13 0 4 0.05
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 17.99983 ( 99.999% of 18) Valence Lewis 33.32201 ( 98.006% of 34) ================== ============================ Total Lewis 51.32184 ( 98.696% of 52) ----------------------------------------------------- Valence non-Lewis 0.57708 ( 1.110% of 52) Rydberg non-Lewis 0.10109 ( 0.194% of 52) ================== ============================ Total non-Lewis 0.67816 ( 1.304% of 52) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.95073) BD ( 1) S 1 - F 2
( 22.18%) 0.4709* S 1 s( 8.53%)p 9.34( 79.64%)d 1.39( 11.83%)
0.0000 0.0000 0.2918 -0.0132 -0.0008
0.0000 0.0006 0.0000 0.0000 -0.6945
0.0656 0.0000 -0.5469 0.1032 -0.0004
-0.0001 0.1165 -0.2932 0.1369
( 77.82%) 0.8822* F 2 s( 15.31%)p 5.52( 84.52%)d 0.01( 0.18%)
0.0000 0.3912 0.0033 -0.0001 -0.0009
0.0000 0.7074 -0.0018 0.5871 -0.0029
-0.0001 0.0000 0.0350 -0.0233 0.0033
2. (1.91604) BD ( 1) S 1 - F 3
( 15.50%) 0.3936* S 1 s( 7.06%)p 8.46( 59.66%)d 4.72( 33.29%)
0.0000 0.0000 -0.1870 0.1886 -0.0035
0.0000 -0.7045 0.0519 0.0000 -0.0005
0.0001 0.0000 0.2670 0.1621 -0.0007
0.0313 -0.0001 -0.5157 0.2568
( 84.50%) 0.9193* F 3 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%)
0.0000 -0.3824 -0.0110 0.0035 0.9232
-0.0022 0.0005 0.0000 -0.0107 -0.0008
0.0000 0.0000 0.0000 -0.0298 0.0177
3. (1.91603) BD ( 1) S 1 - F 4
( 15.49%) 0.3936* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%)
0.0000 0.0000 0.1869 -0.1886 0.0035
0.0000 -0.7045 0.0518 0.0000 -0.0006
0.0000 0.0000 -0.2670 -0.1621 0.0007
0.0313 0.0001 0.5157 -0.2568
( 84.51%) 0.9193* F 4 s( 14.63%)p 5.83( 85.25%)d 0.01( 0.12%)
0.0000 0.3823 0.0110 -0.0035 0.9232
-0.0022 0.0001 0.0000 0.0107 0.0008
0.0000 0.0000 0.0000 0.0298 -0.0176
4. (1.95073) BD ( 1) S 1 - F 5
( 22.17%) 0.4709* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%)
0.0000 0.0000 -0.2919 0.0133 0.0008
0.0000 0.0005 -0.0001 0.0000 -0.6941
0.0656 0.0000 0.5472 -0.1033 0.0004
-0.0001 0.1166 0.2932 -0.1371
( 77.83%) 0.8822* F 5 s( 15.33%)p 5.51( 84.50%)d 0.01( 0.18%)
0.0000 -0.3915 -0.0033 0.0002 -0.0009
0.0000 0.7069 -0.0018 -0.5875 0.0029
0.0001 0.0000 0.0350 0.0233 -0.0033
5. (2.00000) CR ( 1) S 1 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
6. (1.99997) CR ( 2) S 1 s(100.00%)
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
7. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
8. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
9. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
10. (1.99998) CR ( 1) F 2 s(100.00%)
1.0000 0.0000 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
11. (1.99998) CR ( 1) F 3 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
12. (1.99998) CR ( 1) F 4 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
13. (1.99998) CR ( 1) F 5 s(100.00%)
1.0000 0.0000 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
14. (1.99826) LP ( 1) S 1 s( 75.64%)p 0.32( 24.24%)d 0.00( 0.12%)
0.0000 0.0000 0.8693 0.0279 -0.0002
0.0000 -0.0001 0.0000 0.0000 0.0000
0.0000 0.0000 0.4908 0.0383 0.0000
0.0000 0.0000 -0.0311 0.0155
15. (1.99766) LP ( 1) F 2 s( 84.36%)p 0.19( 15.63%)d 0.00( 0.00%)
0.0000 0.9185 -0.0016 -0.0004 0.0001
0.0000 -0.2615 -0.0001 -0.2965 0.0007
0.0000 0.0000 -0.0051 0.0013 -0.0019
16. (1.96836) LP ( 2) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
0.0000 0.0002 0.0000 0.0000 0.9995
-0.0008 0.0009 0.0000 0.0003 0.0000
0.0249 0.0203 0.0000 -0.0001 0.0000
17. (1.93359) LP ( 3) F 2 s( 0.32%)p99.99( 99.57%)d 0.35( 0.11%)
-0.0001 0.0563 -0.0067 -0.0006 0.0004
0.0000 -0.6555 -0.0024 0.7523 0.0016
0.0000 0.0000 0.0068 0.0166 0.0284
18. (1.99784) LP ( 1) F 3 s( 81.20%)p 0.23( 18.80%)d 0.00( 0.00%)
0.0000 0.9011 -0.0031 0.0010 0.3705
-0.0049 0.0003 0.0000 -0.2251 -0.0002
0.0000 0.0060 0.0000 -0.0026 0.0008
19. (1.96474) LP ( 2) F 3 s( 4.17%)p22.98( 95.76%)d 0.02( 0.07%)
-0.0001 0.2041 -0.0032 0.0002 0.0957
0.0002 0.0003 0.0000 0.9739 0.0022
0.0000 -0.0267 0.0000 -0.0016 0.0024
20. (1.93296) LP ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
0.0000 0.0001 0.0000 0.0000 0.0006
0.0000 -0.9996 -0.0006 0.0002 0.0000
0.0284 0.0000 -0.0025 0.0000 0.0000
21. (1.99784) LP ( 1) F 4 s( 81.20%)p 0.23( 18.79%)d 0.00( 0.00%)
0.0000 0.9011 -0.0031 0.0010 -0.3704
0.0049 -0.0003 0.0000 -0.2252 -0.0002
0.0000 -0.0060 0.0000 -0.0026 0.0008
22. (1.96475) LP ( 2) F 4 s( 4.17%)p22.96( 95.76%)d 0.02( 0.07%)
-0.0001 0.2042 -0.0032 0.0002 -0.0957
-0.0002 -0.0012 0.0000 0.9739 0.0021
0.0000 0.0267 0.0000 -0.0016 0.0024
23. (1.93297) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
0.0000 0.0005 0.0000 0.0000 -0.0003
0.0000 0.9996 0.0005 0.0011 0.0000
0.0283 0.0000 0.0025 0.0000 0.0000
24. (1.99766) LP ( 1) F 5 s( 84.34%)p 0.19( 15.65%)d 0.00( 0.00%)
0.0000 0.9184 -0.0016 -0.0004 -0.0002
0.0000 0.2615 0.0001 -0.2969 0.0007
0.0000 0.0000 0.0051 0.0013 -0.0019
25. (1.96834) LP ( 2) F 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
0.0000 0.0002 0.0000 0.0000 -0.9995
0.0008 -0.0009 0.0000 0.0004 0.0000
0.0249 -0.0203 0.0000 -0.0001 0.0000
26. (1.93351) LP ( 3) F 5 s( 0.32%)p99.99( 99.57%)d 0.35( 0.11%)
-0.0001 0.0563 -0.0067 -0.0006 -0.0003
0.0000 0.6560 0.0024 0.7519 0.0016
0.0000 0.0000 -0.0068 0.0166 0.0284
27. (0.02980) RY*( 1) S 1 s( 0.00%)p 1.00( 52.15%)d 0.92( 47.85%)
0.0000 0.0000 0.0000 0.0003 0.0000
0.0000 -0.0002 -0.0005 0.0000 0.1822
0.6988 0.0000 -0.0001 -0.0004 0.0000
-0.0011 0.6917 -0.0004 -0.0004
28. (0.01797) RY*( 2) S 1 s( 20.98%)p 0.20( 4.13%)d 3.57( 74.89%)
0.0000 0.0000 0.0359 0.4566 0.0020
0.0000 0.0000 0.0001 0.0000 0.0000
0.0001 0.0000 -0.0710 -0.1904 0.0217
-0.0001 0.0003 0.4309 0.7501
29. (0.01746) RY*( 3) S 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%)
0.0000 0.0000 0.0007 0.0092 0.0000
0.0000 0.0001 0.0006 0.0000 0.0000
0.0001 0.0000 -0.0014 -0.0037 -0.9998
0.0012 0.0000 0.0106 0.0161
30. (0.01544) RY*( 4) S 1 s( 0.00%)p 1.00( 8.28%)d11.07( 91.72%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0632 0.2808 0.0000 0.0001
0.0006 0.0000 0.0000 -0.0001 0.0014
0.9577 0.0012 0.0000 0.0000
31. (0.00555) RY*( 5) S 1 s( 0.00%)p 1.00( 91.91%)d 0.09( 8.09%)
0.0000 0.0000 0.0001 0.0009 0.0001
0.0000 0.0578 0.9570 0.0000 0.0000
0.0006 0.0000 -0.0001 -0.0010 0.0002
-0.2844 -0.0003 -0.0003 -0.0007
32. (0.00488) RY*( 6) S 1 s( 34.78%)p 1.26( 43.79%)d 0.62( 21.43%)
0.0000 0.0000 0.0518 0.5862 0.0378
0.0000 -0.0001 -0.0015 0.0000 0.0000
-0.0005 0.0000 -0.0769 -0.6573 -0.0010
0.0004 -0.0005 -0.2462 -0.3920
33. (0.00139) RY*( 7) S 1 s( 0.00%)p 1.00( 50.57%)d 0.98( 49.43%)
0.0000 0.0000 0.0000 0.0002 0.0001
0.0000 0.0000 -0.0006 0.0000 -0.0510
0.7093 0.0000 0.0000 0.0000 0.0001
0.0006 -0.7031 0.0002 0.0000
34. (0.00025) RY*( 8) S 1 s( 39.52%)p 1.14( 45.09%)d 0.39( 15.39%)
0.0000 0.0000 0.0110 0.5954 0.2014
0.0000 0.0000 -0.0001 0.0000 0.0000
-0.0001 0.0000 -0.0812 0.6666 0.0002
0.0001 0.0001 0.2171 -0.3268
35. (0.00001) RY*( 9) S 1 s( 97.90%)p 0.01( 1.25%)d 0.01( 0.85%)
36. (0.00103) RY*( 1) F 2 s( 93.79%)p 0.03( 2.57%)d 0.04( 3.64%)
0.0000 0.0008 0.9662 -0.0666 0.0000
0.0005 -0.0036 0.0513 -0.0001 -0.1517
0.0001 -0.0001 -0.0615 -0.0151 0.1800
37. (0.00058) RY*( 2) F 2 s( 0.00%)p 1.00( 85.75%)d 0.17( 14.25%)
0.0000 0.0000 0.0002 0.0035 -0.0111
0.9259 0.0000 0.0015 0.0000 0.0032
0.3368 0.1705 0.0003 -0.0004 -0.0003
38. (0.00051) RY*( 3) F 2 s( 50.85%)p 0.95( 48.31%)d 0.02( 0.84%)
0.0000 0.0000 0.1553 0.6960 0.0000
-0.0046 -0.0021 0.1890 0.0005 0.6688
-0.0017 -0.0008 0.0798 -0.0189 -0.0405
39. (0.00021) RY*( 4) F 2 s( 1.75%)p35.44( 61.95%)d20.77( 36.30%)
0.0000 -0.0027 -0.0814 0.1041 0.0000
-0.0003 -0.0163 0.7254 0.0047 -0.3050
-0.0010 -0.0001 -0.0874 -0.5922 -0.0683
40. (0.00006) RY*( 5) F 2 s( 5.47%)p 0.97( 5.32%)d16.30( 89.21%)
41. (0.00005) RY*( 6) F 2 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%)
42. (0.00003) RY*( 7) F 2 s( 0.00%)p 1.00( 13.59%)d 6.36( 86.41%)
43. (0.00001) RY*( 8) F 2 s( 1.35%)p 0.92( 1.25%)d71.94( 97.40%)
44. (0.00002) RY*( 9) F 2 s( 0.84%)p42.63( 35.82%)d75.38( 63.34%)
45. (0.00000) RY*(10) F 2 s( 45.95%)p 0.98( 45.07%)d 0.20( 8.98%)
46. (0.00103) RY*( 1) F 3 s( 73.54%)p 0.23( 16.79%)d 0.13( 9.67%)
0.0000 -0.0001 0.8539 0.0793 0.0018
-0.3863 0.0000 -0.0003 0.0083 0.1365
-0.0001 0.2326 0.0001 -0.2015 0.0449
47. (0.00023) RY*( 2) F 3 s( 0.00%)p 1.00( 78.30%)d 0.28( 21.70%)
0.0000 0.0000 0.0000 0.0004 0.0000
-0.0011 -0.0092 0.8848 0.0000 0.0019
-0.3353 -0.0007 -0.3234 0.0017 -0.0003
48. (0.00021) RY*( 3) F 3 s( 8.54%)p 6.06( 51.77%)d 4.65( 39.69%)
0.0000 -0.0064 -0.0620 0.2855 0.0131
-0.3512 0.0000 -0.0023 -0.0114 0.6278
0.0014 -0.4063 0.0007 0.4309 -0.2147
49. (0.00008) RY*( 4) F 3 s( 27.66%)p 1.24( 34.43%)d 1.37( 37.91%)
50. (0.00006) RY*( 5) F 3 s( 13.20%)p 5.28( 69.67%)d 1.30( 17.13%)
51. (0.00003) RY*( 6) F 3 s( 1.83%)p 0.93( 1.71%)d52.77( 96.47%)
52. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 12.71%)d 6.87( 87.29%)
53. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 9.07%)d10.02( 90.93%)
54. (0.00000) RY*( 9) F 3 s( 70.25%)p 0.36( 25.17%)d 0.07( 4.58%)
55. (0.00000) RY*(10) F 3 s( 4.99%)p 0.13( 0.65%)d18.92( 94.36%)
56. (0.00103) RY*( 1) F 4 s( 73.54%)p 0.23( 16.80%)d 0.13( 9.66%)
0.0000 -0.0001 0.8539 0.0793 -0.0018
0.3864 0.0000 0.0003 0.0083 0.1364
-0.0002 -0.2325 -0.0002 -0.2014 0.0448
57. (0.00023) RY*( 2) F 4 s( 0.00%)p 1.00( 78.29%)d 0.28( 21.71%)
0.0000 0.0000 -0.0011 0.0025 0.0000
0.0026 -0.0092 0.8847 -0.0001 0.0042
0.3356 0.0030 -0.3233 0.0020 -0.0012
58. (0.00021) RY*( 3) F 4 s( 8.53%)p 6.07( 51.79%)d 4.65( 39.68%)
0.0000 -0.0064 -0.0621 0.2854 -0.0131
0.3512 0.0000 -0.0060 -0.0114 0.6278
-0.0017 0.4065 0.0026 0.4307 -0.2147
59. (0.00008) RY*( 4) F 4 s( 27.66%)p 1.24( 34.42%)d 1.37( 37.93%)
60. (0.00006) RY*( 5) F 4 s( 13.21%)p 5.27( 69.66%)d 1.30( 17.13%)
61. (0.00003) RY*( 6) F 4 s( 1.83%)p 0.93( 1.71%)d52.80( 96.47%)
62. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 12.73%)d 6.86( 87.27%)
63. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 9.06%)d10.03( 90.94%)
64. (0.00000) RY*( 9) F 4 s( 70.24%)p 0.36( 25.18%)d 0.07( 4.58%)
65. (0.00000) RY*(10) F 4 s( 4.98%)p 0.13( 0.66%)d18.93( 94.36%)
66. (0.00103) RY*( 1) F 5 s( 93.80%)p 0.03( 2.56%)d 0.04( 3.64%)
0.0000 0.0008 0.9662 -0.0663 0.0000
-0.0002 0.0036 -0.0517 -0.0001 -0.1515
0.0000 0.0001 0.0617 -0.0151 0.1798
67. (0.00058) RY*( 2) F 5 s( 0.00%)p 1.00( 85.78%)d 0.17( 14.22%)
0.0000 0.0000 0.0003 0.0022 0.0111
-0.9261 0.0000 -0.0012 0.0000 0.0020
0.3363 -0.1704 -0.0003 -0.0003 -0.0002
68. (0.00051) RY*( 3) F 5 s( 50.85%)p 0.95( 48.31%)d 0.02( 0.84%)
0.0000 0.0000 0.1550 0.6960 0.0000
0.0029 0.0021 -0.1880 0.0005 0.6692
-0.0011 0.0006 -0.0798 -0.0185 -0.0407
69. (0.00021) RY*( 4) F 5 s( 1.76%)p35.18( 61.88%)d20.67( 36.36%)
0.0000 -0.0027 -0.0815 0.1046 0.0000
0.0003 0.0163 -0.7254 0.0047 -0.3039
-0.0009 0.0000 0.0868 -0.5928 -0.0678
70. (0.00006) RY*( 5) F 5 s( 5.47%)p 0.97( 5.33%)d16.30( 89.19%)
71. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%)
72. (0.00003) RY*( 7) F 5 s( 0.00%)p 1.00( 13.57%)d 6.37( 86.43%)
73. (0.00001) RY*( 8) F 5 s( 1.36%)p 0.92( 1.24%)d71.82( 97.40%)
74. (0.00002) RY*( 9) F 5 s( 0.84%)p42.78( 35.86%)d75.52( 63.30%)
75. (0.00000) RY*(10) F 5 s( 45.93%)p 0.98( 45.09%)d 0.20( 8.97%)
76. (0.15547) BD*( 1) S 1 - F 2
( 77.82%) 0.8822* S 1 s( 8.53%)p 9.34( 79.64%)d 1.39( 11.83%)
0.0000 0.0000 0.2918 -0.0132 -0.0008
0.0000 0.0006 0.0000 0.0000 -0.6945
0.0656 0.0000 -0.5469 0.1032 -0.0004
-0.0001 0.1165 -0.2932 0.1369
( 22.18%) -0.4709* F 2 s( 15.31%)p 5.52( 84.52%)d 0.01( 0.18%)
0.0000 0.3912 0.0033 -0.0001 -0.0009
0.0000 0.7074 -0.0018 0.5871 -0.0029
-0.0001 0.0000 0.0350 -0.0233 0.0033
77. (0.13312) BD*( 1) S 1 - F 3
( 84.50%) 0.9193* S 1 s( 7.06%)p 8.46( 59.66%)d 4.72( 33.29%)
0.0000 0.0000 -0.1870 0.1886 -0.0035
0.0000 -0.7045 0.0519 0.0000 -0.0005
0.0001 0.0000 0.2670 0.1621 -0.0007
0.0313 -0.0001 -0.5157 0.2568
( 15.50%) -0.3936* F 3 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%)
0.0000 -0.3824 -0.0110 0.0035 0.9232
-0.0022 0.0005 0.0000 -0.0107 -0.0008
0.0000 0.0000 0.0000 -0.0298 0.0177
78. (0.13314) BD*( 1) S 1 - F 4
( 84.51%) 0.9193* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%)
0.0000 0.0000 0.1869 -0.1886 0.0035
0.0000 -0.7045 0.0518 0.0000 -0.0006
0.0000 0.0000 -0.2670 -0.1621 0.0007
0.0313 0.0001 0.5157 -0.2568
( 15.49%) -0.3936* F 4 s( 14.63%)p 5.83( 85.25%)d 0.01( 0.12%)
0.0000 0.3823 0.0110 -0.0035 0.9232
-0.0022 0.0001 0.0000 0.0107 0.0008
0.0000 0.0000 0.0000 0.0298 -0.0176
79. (0.15534) BD*( 1) S 1 - F 5
( 77.83%) 0.8822* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%)
0.0000 0.0000 -0.2919 0.0133 0.0008
0.0000 0.0005 -0.0001 0.0000 -0.6941
0.0656 0.0000 0.5472 -0.1033 0.0004
-0.0001 0.1166 0.2932 -0.1371
( 22.17%) -0.4709* F 5 s( 15.33%)p 5.51( 84.50%)d 0.01( 0.18%)
0.0000 -0.3915 -0.0033 0.0002 -0.0009
0.0000 0.7069 -0.0018 -0.5875 0.0029
0.0001 0.0000 0.0350 0.0233 -0.0033
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) S 1 - F 2 129.0 270.1 125.2 270.0 3.8 -- -- --
2. BD ( 1) S 1 - F 3 94.2 0.0 56.7 180.0 150.9 89.3 180.0 3.5
3. BD ( 1) S 1 - F 4 94.2 180.0 56.7 0.1 150.9 89.3 0.0 3.5
4. BD ( 1) S 1 - F 5 129.1 90.1 125.2 90.0 3.8 -- -- --
16. LP ( 2) F 2 -- -- 90.0 0.1 -- -- -- --
17. LP ( 3) F 2 -- -- 41.1 270.0 -- -- -- --
19. LP ( 2) F 3 -- -- 5.6 0.2 -- -- -- --
20. LP ( 3) F 3 -- -- 90.0 270.0 -- -- -- --
22. LP ( 2) F 4 -- -- 5.6 180.7 -- -- -- --
23. LP ( 3) F 4 -- -- 89.9 90.0 -- -- -- --
25. LP ( 2) F 5 -- -- 90.0 180.0 -- -- -- --
26. LP ( 3) F 5 -- -- 41.1 90.0 -- -- -- --
76. BD*( 1) S 1 - F 2 129.0 270.1 125.2 270.0 3.8 -- -- --
77. BD*( 1) S 1 - F 3 94.2 0.0 56.7 180.0 150.9 89.3 180.0 3.5
78. BD*( 1) S 1 - F 4 94.2 180.0 56.7 0.1 150.9 89.3 0.0 3.5
79. BD*( 1) S 1 - F 5 129.1 90.1 125.2 90.0 3.8 -- -- --
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) S 1 - F 2 / 34. RY*( 8) S 1 0.70 1.41 0.028 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 24.78 1.12 0.152 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 24.79 1.12 0.152 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.81 1.25 0.029 2. BD ( 1) S 1 - F 3 / 36. RY*( 1) F 2 0.78 2.52 0.041 2. BD ( 1) S 1 - F 3 / 66. RY*( 1) F 5 0.78 2.52 0.041 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 18.23 0.77 0.108 2. BD ( 1) S 1 - F 3 / 77. BD*( 1) S 1 - F 3 2.53 0.96 0.045 2. BD ( 1) S 1 - F 3 / 78. BD*( 1) S 1 - F 4 48.26 0.96 0.194 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 18.24 0.77 0.108 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.81 1.25 0.029 3. BD ( 1) S 1 - F 4 / 36. RY*( 1) F 2 0.78 2.52 0.040 3. BD ( 1) S 1 - F 4 / 66. RY*( 1) F 5 0.78 2.52 0.041 3. BD ( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 18.23 0.77 0.108 3. BD ( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 48.25 0.96 0.194 3. BD ( 1) S 1 - F 4 / 78. BD*( 1) S 1 - F 4 2.53 0.96 0.045 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 18.25 0.77 0.108 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.70 1.41 0.028 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 24.79 1.13 0.152 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 24.79 1.13 0.152 10. CR ( 1) F 2 / 77. BD*( 1) S 1 - F 3 0.52 24.85 0.105 10. CR ( 1) F 2 / 78. BD*( 1) S 1 - F 4 0.52 24.85 0.105 11. CR ( 1) F 3 / 78. BD*( 1) S 1 - F 4 1.90 24.80 0.201 12. CR ( 1) F 4 / 77. BD*( 1) S 1 - F 3 1.90 24.80 0.200 13. CR ( 1) F 5 / 77. BD*( 1) S 1 - F 3 0.52 24.85 0.105 13. CR ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.52 24.85 0.105 14. LP ( 1) S 1 / 46. RY*( 1) F 3 0.60 2.55 0.035 14. LP ( 1) S 1 / 56. RY*( 1) F 4 0.60 2.55 0.035 14. LP ( 1) S 1 / 76. BD*( 1) S 1 - F 2 0.91 0.76 0.024 14. LP ( 1) S 1 / 79. BD*( 1) S 1 - F 5 0.91 0.76 0.024 15. LP ( 1) F 2 / 32. RY*( 6) S 1 1.10 1.70 0.039 15. LP ( 1) F 2 / 33. RY*( 7) S 1 0.53 1.86 0.028 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 15. LP ( 1) F 2 / 78. BD*( 1) S 1 - F 4 1.26 1.45 0.039 16. LP ( 2) F 2 / 29. RY*( 3) S 1 2.48 1.12 0.047 16. LP ( 2) F 2 / 30. RY*( 4) S 1 1.01 1.07 0.030 16. LP ( 2) F 2 / 31. RY*( 5) S 1 0.56 0.91 0.020 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 3.82 0.74 0.049 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 3.82 0.74 0.049 17. LP ( 3) F 2 / 27. RY*( 1) S 1 0.84 0.92 0.025 17. LP ( 3) F 2 / 28. RY*( 2) S 1 4.07 1.05 0.059 17. LP ( 3) F 2 / 32. RY*( 6) S 1 0.65 0.99 0.023 17. LP ( 3) F 2 / 79. BD*( 1) S 1 - F 5 10.53 0.56 0.070 18. LP ( 1) F 3 / 31. RY*( 5) S 1 1.54 1.54 0.043 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 0.73 1.18 0.027 18. LP ( 1) F 3 / 78. BD*( 1) S 1 - F 4 5.40 1.36 0.079 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 0.73 1.18 0.027 19. LP ( 2) F 3 / 30. RY*( 4) S 1 3.84 1.05 0.057 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 1.46 0.53 0.026 19. LP ( 2) F 3 / 78. BD*( 1) S 1 - F 4 2.99 0.71 0.042 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 1.46 0.53 0.026 20. LP ( 3) F 3 / 29. RY*( 3) S 1 3.46 1.06 0.055 20. LP ( 3) F 3 / 76. BD*( 1) S 1 - F 2 4.25 0.49 0.042 20. LP ( 3) F 3 / 79. BD*( 1) S 1 - F 5 4.25 0.49 0.042 21. LP ( 1) F 4 / 31. RY*( 5) S 1 1.53 1.54 0.043 21. LP ( 1) F 4 / 76. BD*( 1) S 1 - F 2 0.73 1.18 0.027 21. LP ( 1) F 4 / 77. BD*( 1) S 1 - F 3 5.40 1.36 0.079 21. LP ( 1) F 4 / 79. BD*( 1) S 1 - F 5 0.73 1.18 0.027 22. LP ( 2) F 4 / 30. RY*( 4) S 1 3.84 1.05 0.057 22. LP ( 2) F 4 / 76. BD*( 1) S 1 - F 2 1.45 0.53 0.026 22. LP ( 2) F 4 / 77. BD*( 1) S 1 - F 3 2.99 0.71 0.042 22. LP ( 2) F 4 / 79. BD*( 1) S 1 - F 5 1.46 0.53 0.026 23. LP ( 3) F 4 / 29. RY*( 3) S 1 3.46 1.06 0.055 23. LP ( 3) F 4 / 76. BD*( 1) S 1 - F 2 4.25 0.49 0.042 23. LP ( 3) F 4 / 79. BD*( 1) S 1 - F 5 4.24 0.49 0.042 24. LP ( 1) F 5 / 32. RY*( 6) S 1 1.10 1.70 0.039 24. LP ( 1) F 5 / 33. RY*( 7) S 1 0.53 1.86 0.028 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 1.26 1.45 0.040 25. LP ( 2) F 5 / 29. RY*( 3) S 1 2.49 1.12 0.047 25. LP ( 2) F 5 / 30. RY*( 4) S 1 1.01 1.07 0.029 25. LP ( 2) F 5 / 31. RY*( 5) S 1 0.56 0.91 0.020 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 3.82 0.74 0.049 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 3.82 0.74 0.049 26. LP ( 3) F 5 / 27. RY*( 1) S 1 0.84 0.92 0.025 26. LP ( 3) F 5 / 28. RY*( 2) S 1 4.08 1.05 0.059 26. LP ( 3) F 5 / 32. RY*( 6) S 1 0.65 0.99 0.023 26. LP ( 3) F 5 / 76. BD*( 1) S 1 - F 2 10.55 0.56 0.070 76. BD*( 1) S 1 - F 2 / 27. RY*( 1) S 1 8.76 0.36 0.165 76. BD*( 1) S 1 - F 2 / 28. RY*( 2) S 1 0.76 0.50 0.059 76. BD*( 1) S 1 - F 2 / 33. RY*( 7) S 1 1.25 0.59 0.087 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.79 0.47 0.062 76. BD*( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 23.17 0.19 0.155 76. BD*( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 23.21 0.19 0.155 77. BD*( 1) S 1 - F 3 / 32. RY*( 6) S 1 0.73 0.24 0.045 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 5.33 0.29 0.135 78. BD*( 1) S 1 - F 4 / 32. RY*( 6) S 1 0.73 0.24 0.045 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 5.32 0.29 0.135 79. BD*( 1) S 1 - F 5 / 27. RY*( 1) S 1 8.78 0.36 0.166 79. BD*( 1) S 1 - F 5 / 28. RY*( 2) S 1 0.76 0.50 0.059 79. BD*( 1) S 1 - F 5 / 33. RY*( 7) S 1 1.25 0.59 0.087 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.79 0.47 0.062 79. BD*( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 23.24 0.19 0.155 79. BD*( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 23.24 0.19 0.155
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (F4S)
1. BD ( 1) S 1 - F 2 1.95073 -0.85822 78(g),77(g),34(g)
2. BD ( 1) S 1 - F 3 1.91604 -0.69232 78(g),79(g),76(g),77(g)
34(g),66(v),36(v)
3. BD ( 1) S 1 - F 4 1.91603 -0.69205 77(g),79(g),76(g),78(g)
34(g),66(v),36(v)
4. BD ( 1) S 1 - F 5 1.95073 -0.85876 77(g),78(g),34(g)
5. CR ( 1) S 1 2.00000 -86.79772
6. CR ( 2) S 1 1.99997 -10.53605
7. CR ( 3) S 1 1.99998 -6.17337
8. CR ( 4) S 1 1.99998 -6.17493
9. CR ( 5) S 1 1.99998 -6.16899
10. CR ( 1) F 2 1.99998 -24.58830 77(v),78(v)
11. CR ( 1) F 3 1.99998 -24.53145 78(v)
12. CR ( 1) F 4 1.99998 -24.53141 77(v)
13. CR ( 1) F 5 1.99998 -24.58830 78(v),77(v)
14. LP ( 1) S 1 1.99826 -0.67772 79(g),76(g),46(v),56(v)
15. LP ( 1) F 2 1.99766 -1.18750 77(v),78(v),32(v),33(v)
16. LP ( 2) F 2 1.96836 -0.47363 77(v),78(v),29(v),30(v)
31(v)
17. LP ( 3) F 2 1.93359 -0.47830 79(v),28(v),27(v),32(v)
18. LP ( 1) F 3 1.99784 -1.09732 78(v),31(v),76(v),79(v)
19. LP ( 2) F 3 1.96474 -0.44827 30(v),78(v),79(v),76(v)
20. LP ( 3) F 3 1.93296 -0.41259 76(v),79(v),29(v)
21. LP ( 1) F 4 1.99784 -1.09729 77(v),31(v),79(v),76(v)
22. LP ( 2) F 4 1.96475 -0.44821 30(v),77(v),79(v),76(v)
23. LP ( 3) F 4 1.93297 -0.41251 76(v),79(v),29(v)
24. LP ( 1) F 5 1.99766 -1.18745 78(v),77(v),32(v),33(v)
25. LP ( 2) F 5 1.96834 -0.47376 78(v),77(v),29(v),30(v)
31(v)
26. LP ( 3) F 5 1.93351 -0.47844 76(v),28(v),27(v),32(v)
27. RY*( 1) S 1 0.02980 0.44277
28. RY*( 2) S 1 0.01797 0.57551
29. RY*( 3) S 1 0.01746 0.64394
30. RY*( 4) S 1 0.01544 0.59781
31. RY*( 5) S 1 0.00555 0.43977
32. RY*( 6) S 1 0.00488 0.50823
33. RY*( 7) S 1 0.00139 0.67421
34. RY*( 8) S 1 0.00025 0.55299
35. RY*( 9) S 1 0.00001 3.75656
36. RY*( 1) F 2 0.00103 1.83042
37. RY*( 2) F 2 0.00058 1.44023
38. RY*( 3) F 2 0.00051 2.03764
39. RY*( 4) F 2 0.00021 1.81597
40. RY*( 5) F 2 0.00006 2.05562
41. RY*( 6) F 2 0.00005 1.78032
42. RY*( 7) F 2 0.00003 1.71634
43. RY*( 8) F 2 0.00001 2.10538
44. RY*( 9) F 2 0.00002 1.64430
45. RY*( 10) F 2 0.00000 2.92733
46. RY*( 1) F 3 0.00103 1.87204
47. RY*( 2) F 3 0.00023 1.45804
48. RY*( 3) F 3 0.00021 1.90556
49. RY*( 4) F 3 0.00008 1.53771
50. RY*( 5) F 3 0.00006 1.72664
51. RY*( 6) F 3 0.00003 1.81373
52. RY*( 7) F 3 0.00002 1.76730
53. RY*( 8) F 3 0.00001 1.80172
54. RY*( 9) F 3 0.00000 3.82558
55. RY*( 10) F 3 0.00000 1.93175
56. RY*( 1) F 4 0.00103 1.87212
57. RY*( 2) F 4 0.00023 1.45813
58. RY*( 3) F 4 0.00021 1.90516
59. RY*( 4) F 4 0.00008 1.53791
60. RY*( 5) F 4 0.00006 1.72680
61. RY*( 6) F 4 0.00003 1.81377
62. RY*( 7) F 4 0.00002 1.76719
63. RY*( 8) F 4 0.00001 1.80183
64. RY*( 9) F 4 0.00000 3.82518
65. RY*( 10) F 4 0.00000 1.93167
66. RY*( 1) F 5 0.00103 1.83072
67. RY*( 2) F 5 0.00058 1.44013
68. RY*( 3) F 5 0.00051 2.03743
69. RY*( 4) F 5 0.00021 1.81673
70. RY*( 5) F 5 0.00006 2.05590
71. RY*( 6) F 5 0.00005 1.78027
72. RY*( 7) F 5 0.00003 1.71656
73. RY*( 8) F 5 0.00001 2.10585
74. RY*( 9) F 5 0.00002 1.64384
75. RY*( 10) F 5 0.00000 2.92723
76. BD*( 1) S 1 - F 2 0.15547 0.07973 79(g),78(g),77(g),27(g)
33(g),34(g),28(g)
77. BD*( 1) S 1 - F 3 0.13312 0.26668 78(g),79(g),76(g),34(g)
32(g)
78. BD*( 1) S 1 - F 4 0.13314 0.26657 77(g),79(g),76(g),34(g)
32(g)
79. BD*( 1) S 1 - F 5 0.15534 0.08011 76(g),77(g),78(g),27(g)
33(g),34(g),28(g)
-------------------------------
Total Lewis 51.32184 ( 98.6958%)
Valence non-Lewis 0.57708 ( 1.1098%)
Rydberg non-Lewis 0.10109 ( 0.1944%)
-------------------------------
Total unit 1 52.00000 (100.0000%)
Charge unit 1 0.00000
1|1| IMPERIAL COLLEGE-SKCH-135-030|FOpt|RB3LYP|6-31G(d,p)|F4S1|SJL1218
|14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral
=grid=ultrafine pop=(full,nbo)||sf4 optimisation||0,1|S,-0.5057300875,
0.6909515308,-0.2830874894|F,-1.7493345085,-0.1524156011,0.2510096332|
F,-0.2897402942,1.219456019,1.2887432177|F,-0.7252956701,-0.0657912559
,-1.7583649358|F,0.7057786603,-0.3146825028,-0.0327130358||Version=EM6
4W-G09RevD.01|State=1-A|HF=-797.4595244|RMSD=9.086e-009|RMSF=1.244e-00
4|Dipole=0.0060159,0.3214187,-0.1358714|Quadrupole=1.1063983,1.0313019
,-2.1377002,-0.1973139,-0.4883259,-1.6269912|PG=C01 [X(F4S1)]||@
WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 5 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 11:21:47 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:\justin\1styearlab\sjl1218_sf4_opt_pop.chk" ---------------- sf4 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.5057300875,0.6909515308,-0.2830874894 F,0,-1.7493345085,-0.1524156011,0.2510096332 F,0,-0.2897402942,1.219456019,1.2887432177 F,0,-0.7252956701,-0.0657912559,-1.7583649358 F,0,0.7057786603,-0.3146825028,-0.0327130358 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5947 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.6723 calculate D2E/DX2 analytically !
! R3 R(1,4) 1.6725 calculate D2E/DX2 analytically !
! R4 R(1,5) 1.5943 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 87.3096 calculate D2E/DX2 analytically !
! A2 A(2,1,4) 87.3498 calculate D2E/DX2 analytically !
! A3 A(2,1,5) 101.9124 calculate D2E/DX2 analytically !
! A4 A(3,1,4) 171.5011 calculate D2E/DX2 analytically !
! A5 A(3,1,5) 87.3399 calculate D2E/DX2 analytically !
! A6 A(4,1,5) 87.2995 calculate D2E/DX2 analytically !
! D1 D(2,1,4,3) -51.1187 calculate D2E/DX2 analytically !
! D2 D(2,1,5,3) -86.685 calculate D2E/DX2 analytically !
! D3 D(2,1,5,4) 86.7176 calculate D2E/DX2 analytically !
! D4 D(3,1,5,4) 173.4025 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 16 0 -0.505730 0.690952 -0.283087
2 9 0 -1.749335 -0.152416 0.251010
3 9 0 -0.289740 1.219456 1.288743
4 9 0 -0.725296 -0.065791 -1.758365
5 9 0 0.705779 -0.314683 -0.032713
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 F 1.594704 0.000000
3 F 1.672310 2.255956 0.000000
4 F 1.672517 2.256933 3.335631 0.000000
5 F 1.594284 2.476774 2.256299 2.255614 0.000000
Stoichiometry F4S
Framework group C1[X(F4S)]
Deg. of freedom 9
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000033 0.000121 0.390571
2 9 0 0.001292 -1.238761 -0.613546
3 9 0 1.667746 0.001197 0.266667
4 9 0 -1.667885 -0.000663 0.266630
5 9 0 -0.001213 1.238012 -0.614099
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3044247 3.9611810 3.0822508
Standard basis: 6-31G(d,p) (6D, 7F)
There are 79 symmetry adapted cartesian basis functions of A symmetry.
There are 79 symmetry adapted basis functions of A symmetry.
79 basis functions, 164 primitive gaussians, 79 cartesian basis functions
26 alpha electrons 26 beta electrons
nuclear repulsion energy 292.8568217374 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 79
NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Keep R1 ints in memory in canonical form, NReq=5933369.
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) = -797.459524395 A.U. after 1 cycles
NFock= 1 Conv=0.14D-08 -V/T= 2.0052
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 79
NBasis= 79 NAE= 26 NBE= 26 NFC= 0 NFV= 0
NROrb= 79 NOA= 26 NOB= 26 NVA= 53 NVB= 53
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 6 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=11111
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 canonical form, NReq=5893885.
There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
15 vectors produced by pass 0 Test12= 7.66D-15 5.56D-09 XBig12= 2.36D+01 3.33D+00.
AX will form 15 AO Fock derivatives at one time.
15 vectors produced by pass 1 Test12= 7.66D-15 5.56D-09 XBig12= 4.69D+00 5.90D-01.
15 vectors produced by pass 2 Test12= 7.66D-15 5.56D-09 XBig12= 1.17D-01 1.53D-01.
15 vectors produced by pass 3 Test12= 7.66D-15 5.56D-09 XBig12= 1.46D-03 1.70D-02.
15 vectors produced by pass 4 Test12= 7.66D-15 5.56D-09 XBig12= 5.51D-06 7.54D-04.
15 vectors produced by pass 5 Test12= 7.66D-15 5.56D-09 XBig12= 1.04D-08 3.08D-05.
7 vectors produced by pass 6 Test12= 7.66D-15 5.56D-09 XBig12= 1.27D-11 8.18D-07.
3 vectors produced by pass 7 Test12= 7.66D-15 5.56D-09 XBig12= 9.64D-15 2.02D-08.
InvSVY: IOpt=1 It= 1 EMax= 1.33D-15
Solved reduced A of dimension 100 with 15 vectors.
Isotropic polarizability for W= 0.000000 22.31 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 (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)
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) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -89.19358 -24.77402 -24.77392 -24.70223 -24.70215
Alpha occ. eigenvalues -- -8.21384 -6.17946 -6.17806 -6.17181 -1.32209
Alpha occ. eigenvalues -- -1.26031 -1.19450 -1.17974 -0.78963 -0.61586
Alpha occ. eigenvalues -- -0.59429 -0.57938 -0.50823 -0.49109 -0.47590
Alpha occ. eigenvalues -- -0.47345 -0.42577 -0.41715 -0.40579 -0.39776
Alpha occ. eigenvalues -- -0.34281
Alpha virt. eigenvalues -- -0.07953 -0.00776 0.05873 0.25353 0.29949
Alpha virt. eigenvalues -- 0.30264 0.30589 0.54170 0.56898 0.57817
Alpha virt. eigenvalues -- 0.80838 0.84312 1.07954 1.09460 1.10542
Alpha virt. eigenvalues -- 1.12452 1.12695 1.17991 1.18742 1.19760
Alpha virt. eigenvalues -- 1.29229 1.30480 1.34385 1.41905 1.44843
Alpha virt. eigenvalues -- 1.45636 1.73013 1.73331 1.73729 1.74133
Alpha virt. eigenvalues -- 1.76650 1.79790 1.80384 1.83026 1.84569
Alpha virt. eigenvalues -- 1.85305 1.96413 1.97138 1.98574 1.99012
Alpha virt. eigenvalues -- 1.99597 2.03678 2.04296 2.14828 2.37952
Alpha virt. eigenvalues -- 2.42486 2.72756 2.80275 3.77382 3.89093
Alpha virt. eigenvalues -- 4.08401 4.37811 4.90058
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -89.19358 -24.77402 -24.77392 -24.70223 -24.70215
1 1 S 1S 0.99613 0.00001 0.00001 0.00000 0.00000
2 2S 0.01486 0.00003 0.00003 0.00002 0.00002
3 2PX 0.00000 0.00000 0.00000 -0.00010 0.00010
4 2PY 0.00000 -0.00011 0.00011 0.00000 0.00000
5 2PZ -0.00016 0.00007 0.00007 0.00001 0.00001
6 3S -0.02391 -0.00014 -0.00014 -0.00056 -0.00056
7 3PX 0.00000 0.00000 0.00000 0.00019 -0.00019
8 3PY 0.00000 0.00042 -0.00042 0.00000 0.00000
9 3PZ 0.00014 -0.00025 -0.00025 -0.00003 -0.00003
10 4S 0.00194 -0.00172 -0.00171 -0.00079 -0.00078
11 4PX 0.00000 0.00000 0.00000 -0.00115 0.00117
12 4PY 0.00000 -0.00039 0.00039 0.00000 0.00000
13 4PZ 0.00032 0.00084 0.00084 0.00022 0.00022
14 5XX 0.00850 0.00010 0.00011 0.00081 0.00080
15 5YY 0.00854 0.00049 0.00049 0.00018 0.00018
16 5ZZ 0.00854 0.00040 0.00040 0.00019 0.00018
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 -0.00005 0.00005
19 5YZ 0.00000 -0.00040 0.00040 0.00000 0.00000
20 2 F 1S -0.00002 0.00089 0.99293 -0.00004 -0.00004
21 2S -0.00010 -0.00029 0.01924 -0.00009 -0.00008
22 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001
23 2PY -0.00003 0.00000 0.00051 0.00000 0.00000
24 2PZ -0.00001 0.00001 0.00043 0.00000 0.00000
25 3S 0.00066 0.00121 0.01648 0.00047 0.00046
26 3PX 0.00000 0.00000 0.00000 -0.00003 0.00003
27 3PY 0.00025 0.00018 -0.00006 0.00003 0.00003
28 3PZ 0.00013 0.00007 -0.00016 0.00000 0.00000
29 4XX -0.00006 -0.00019 -0.00830 -0.00017 -0.00017
30 4YY -0.00015 -0.00025 -0.00848 -0.00009 -0.00008
31 4ZZ -0.00014 -0.00019 -0.00844 -0.00007 -0.00007
32 4XY 0.00000 0.00000 0.00000 -0.00008 0.00008
33 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00005
34 4YZ -0.00012 0.00004 -0.00019 -0.00003 -0.00003
35 3 F 1S 0.00000 -0.00003 -0.00003 0.99291 -0.00542
36 2S 0.00004 -0.00017 -0.00017 0.01921 0.00037
37 2PX -0.00001 0.00001 0.00001 -0.00048 -0.00005
38 2PY 0.00000 0.00002 -0.00002 0.00000 0.00000
39 2PZ 0.00001 0.00000 0.00000 0.00003 0.00002
40 3S 0.00016 0.00077 0.00077 0.01652 -0.00163
41 3PX -0.00021 -0.00008 -0.00008 -0.00005 0.00025
42 3PY 0.00000 -0.00009 0.00009 0.00000 0.00000
43 3PZ -0.00003 0.00000 0.00000 -0.00002 -0.00009
44 4XX -0.00010 -0.00017 -0.00017 -0.00852 0.00028
45 4YY 0.00004 -0.00018 -0.00018 -0.00832 0.00042
46 4ZZ 0.00004 -0.00014 -0.00014 -0.00832 0.00041
47 4XY 0.00000 0.00009 -0.00009 0.00000 0.00000
48 4XZ 0.00002 -0.00005 -0.00005 0.00002 0.00003
49 4YZ 0.00000 0.00005 -0.00005 0.00000 0.00000
50 4 F 1S 0.00000 -0.00003 -0.00003 0.00559 0.99291
51 2S 0.00004 -0.00017 -0.00017 0.00059 0.01920
52 2PX 0.00001 -0.00001 -0.00001 0.00005 0.00048
53 2PY 0.00000 0.00002 -0.00002 0.00000 0.00000
54 2PZ 0.00001 0.00000 0.00000 0.00002 0.00003
55 3S 0.00016 0.00078 0.00077 -0.00145 0.01653
56 3PX 0.00021 0.00008 0.00008 -0.00025 0.00005
57 3PY 0.00000 -0.00009 0.00009 0.00000 0.00000
58 3PZ -0.00003 0.00000 0.00000 -0.00009 -0.00002
59 4XX -0.00010 -0.00017 -0.00017 0.00019 -0.00853
60 4YY 0.00004 -0.00018 -0.00018 0.00032 -0.00833
61 4ZZ 0.00004 -0.00015 -0.00014 0.00032 -0.00833
62 4XY 0.00000 -0.00009 0.00009 0.00000 0.00000
63 4XZ -0.00002 0.00005 0.00005 -0.00003 -0.00002
64 4YZ 0.00000 0.00005 -0.00005 0.00000 0.00000
65 5 F 1S -0.00002 0.99293 -0.00100 -0.00004 -0.00004
66 2S -0.00010 0.01924 -0.00033 -0.00009 -0.00009
67 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001
68 2PY 0.00003 -0.00051 0.00000 0.00000 0.00000
69 2PZ -0.00001 0.00043 0.00000 0.00000 0.00000
70 3S 0.00066 0.01648 0.00118 0.00047 0.00046
71 3PX 0.00000 0.00000 0.00000 -0.00003 0.00003
72 3PY -0.00025 0.00006 -0.00018 -0.00003 -0.00003
73 3PZ 0.00013 -0.00017 0.00007 0.00000 0.00000
74 4XX -0.00006 -0.00830 -0.00017 -0.00017 -0.00017
75 4YY -0.00015 -0.00848 -0.00023 -0.00009 -0.00009
76 4ZZ -0.00014 -0.00844 -0.00017 -0.00007 -0.00007
77 4XY 0.00000 0.00000 0.00000 0.00008 -0.00008
78 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00005
79 4YZ 0.00012 0.00019 -0.00004 0.00003 0.00003
6 7 8 9 10
O O O O O
Eigenvalues -- -8.21384 -6.17946 -6.17806 -6.17181 -1.32209
1 1 S 1S -0.27997 0.00000 0.00000 -0.00566 0.03192
2 2S 1.02288 -0.00001 0.00000 0.02153 -0.14256
3 2PX 0.00000 -0.00104 0.99099 -0.00012 -0.00002
4 2PY 0.00000 0.99102 0.00104 0.00026 -0.00014
5 2PZ -0.01922 -0.00025 0.00012 0.99130 0.04736
6 3S 0.06801 0.00000 0.00000 -0.00064 0.28278
7 3PX 0.00000 -0.00003 0.03124 0.00000 0.00005
8 3PY 0.00000 0.03126 0.00003 0.00001 0.00027
9 3PZ -0.00358 -0.00001 0.00000 0.02912 -0.09512
10 4S -0.00893 0.00000 0.00000 -0.00744 0.00579
11 4PX 0.00000 0.00001 -0.00425 0.00000 0.00000
12 4PY 0.00000 -0.00593 -0.00001 0.00000 -0.00001
13 4PZ -0.00067 0.00000 0.00000 -0.00333 0.01373
14 5XX -0.01323 0.00000 0.00000 0.00213 -0.01001
15 5YY -0.01373 0.00000 0.00000 0.00025 0.00602
16 5ZZ -0.01461 0.00000 0.00000 -0.00214 -0.00374
17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00003
18 5XZ 0.00000 0.00000 -0.00218 0.00000 0.00000
19 5YZ 0.00000 -0.00439 0.00000 0.00000 -0.00012
20 2 F 1S 0.00008 0.00005 0.00000 -0.00033 -0.13296
21 2S 0.00089 -0.00089 0.00000 -0.00260 0.29577
22 2PX 0.00000 0.00000 0.00004 0.00000 -0.00005
23 2PY 0.00023 -0.00024 0.00000 -0.00041 0.05692
24 2PZ 0.00015 -0.00023 0.00000 -0.00010 0.04173
25 3S -0.00334 0.00292 0.00000 0.00915 0.27491
26 3PX 0.00000 0.00000 -0.00067 0.00000 -0.00003
27 3PY -0.00227 0.00286 0.00000 0.00339 0.03383
28 3PZ -0.00158 0.00272 0.00000 0.00153 0.02398
29 4XX 0.00069 -0.00056 0.00000 -0.00181 0.00297
30 4YY 0.00001 0.00009 0.00000 -0.00052 0.01634
31 4ZZ 0.00036 0.00052 0.00000 -0.00214 0.01146
32 4XY 0.00000 0.00000 -0.00076 0.00000 -0.00002
33 4XZ 0.00000 0.00000 -0.00060 0.00000 -0.00001
34 4YZ -0.00045 0.00107 0.00000 0.00022 0.01106
35 3 F 1S -0.00001 0.00000 0.00010 -0.00013 -0.05386
36 2S 0.00031 0.00000 0.00139 -0.00074 0.11937
37 2PX -0.00016 0.00000 -0.00036 -0.00001 -0.03419
38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001
39 2PZ 0.00001 0.00000 0.00003 0.00007 -0.00301
40 3S -0.00104 0.00000 -0.00454 0.00308 0.10704
41 3PX 0.00216 0.00000 0.00401 -0.00048 -0.01768
42 3PY 0.00000 -0.00023 0.00000 0.00000 -0.00001
43 3PZ -0.00004 0.00000 -0.00030 -0.00050 -0.00200
44 4XX -0.00086 0.00000 -0.00065 -0.00057 0.00984
45 4YY 0.00026 0.00000 0.00100 -0.00048 0.00270
46 4ZZ 0.00024 0.00000 0.00099 -0.00049 0.00249
47 4XY 0.00000 0.00073 0.00000 0.00000 0.00001
48 4XZ 0.00000 0.00000 0.00004 0.00074 -0.00034
49 4YZ 0.00000 -0.00013 0.00000 0.00000 0.00000
50 4 F 1S -0.00001 0.00000 -0.00010 -0.00013 -0.05378
51 2S 0.00031 0.00000 -0.00139 -0.00074 0.11919
52 2PX 0.00016 0.00000 -0.00036 0.00001 0.03414
53 2PY 0.00000 0.00000 0.00000 0.00000 0.00004
54 2PZ 0.00001 0.00000 -0.00003 0.00007 -0.00301
55 3S -0.00104 0.00000 0.00454 0.00308 0.10688
56 3PX -0.00216 0.00000 0.00401 0.00047 0.01766
57 3PY 0.00000 -0.00023 0.00000 0.00000 0.00001
58 3PZ -0.00004 0.00000 0.00030 -0.00050 -0.00200
59 4XX -0.00086 0.00000 0.00065 -0.00057 0.00983
60 4YY 0.00026 0.00000 -0.00100 -0.00048 0.00270
61 4ZZ 0.00024 0.00000 -0.00098 -0.00049 0.00249
62 4XY 0.00000 -0.00073 0.00000 0.00000 0.00000
63 4XZ 0.00000 0.00000 0.00004 -0.00074 0.00034
64 4YZ 0.00000 -0.00013 0.00000 0.00000 0.00000
65 5 F 1S 0.00008 -0.00005 0.00000 -0.00033 -0.13357
66 2S 0.00089 0.00089 0.00000 -0.00260 0.29717
67 2PX 0.00000 0.00000 0.00004 0.00000 0.00006
68 2PY -0.00023 -0.00024 0.00000 0.00041 -0.05713
69 2PZ 0.00015 0.00023 0.00000 -0.00010 0.04197
70 3S -0.00334 -0.00292 0.00000 0.00916 0.27612
71 3PX 0.00000 0.00000 -0.00067 0.00000 0.00004
72 3PY 0.00228 0.00286 0.00000 -0.00339 -0.03392
73 3PZ -0.00159 -0.00272 0.00000 0.00153 0.02410
74 4XX 0.00069 0.00056 0.00000 -0.00181 0.00300
75 4YY 0.00001 -0.00008 0.00000 -0.00052 0.01640
76 4ZZ 0.00036 -0.00052 0.00000 -0.00214 0.01153
77 4XY 0.00000 0.00000 0.00076 0.00000 -0.00002
78 4XZ 0.00000 0.00000 -0.00060 0.00000 0.00001
79 4YZ 0.00045 0.00107 0.00000 -0.00022 -0.01110
11 12 13 14 15
O O O O O
Eigenvalues -- -1.26031 -1.19450 -1.17974 -0.78963 -0.61586
1 1 S 1S 0.00006 0.00003 0.01072 0.06580 -0.00003
2 2S -0.00025 -0.00015 -0.04778 -0.28582 0.00013
3 2PX -0.00010 -0.07048 0.00024 -0.00001 0.00027
4 2PY 0.06531 -0.00008 -0.00002 -0.00001 -0.16408
5 2PZ 0.00004 -0.00008 -0.01820 0.01740 0.00012
6 3S 0.00051 0.00030 0.09722 0.71058 -0.00033
7 3PX 0.00021 0.14542 -0.00051 0.00002 -0.00071
8 3PY -0.13155 0.00016 0.00004 0.00003 0.42436
9 3PZ -0.00009 0.00015 0.03461 -0.04948 -0.00030
10 4S 0.00003 0.00005 0.01638 0.07645 -0.00017
11 4PX 0.00000 -0.00122 0.00000 -0.00001 -0.00002
12 4PY 0.00611 0.00000 0.00000 0.00000 0.03822
13 4PZ 0.00002 -0.00001 -0.00112 0.04098 -0.00002
14 5XX 0.00001 0.00020 0.05102 -0.01873 -0.00004
15 5YY 0.00002 -0.00011 -0.02764 -0.00534 0.00002
16 5ZZ -0.00004 -0.00009 -0.02282 -0.01019 0.00004
17 5XY 0.00000 0.00001 0.00006 -0.00001 0.00002
18 5XZ -0.00006 -0.01106 0.00004 0.00000 0.00010
19 5YZ 0.04808 -0.00003 0.00000 -0.00002 -0.06690
20 2 F 1S -0.16143 0.00040 0.07539 0.06733 -0.04901
21 2S 0.36555 -0.00090 -0.16884 -0.15613 0.09627
22 2PX -0.00004 0.01547 -0.00003 -0.00016 0.00008
23 2PY 0.04625 -0.00006 -0.01085 0.14516 -0.22767
24 2PZ 0.04200 -0.00005 -0.00691 0.11601 -0.29145
25 3S 0.33682 -0.00092 -0.17249 -0.18896 0.19114
26 3PX -0.00003 0.00809 -0.00001 -0.00010 0.00003
27 3PY 0.02685 -0.00006 -0.01122 0.08275 -0.12924
28 3PZ 0.02391 -0.00005 -0.00773 0.06181 -0.17318
29 4XX 0.00591 0.00000 0.00021 -0.00595 -0.00282
30 4YY 0.01676 -0.00003 -0.00642 0.00516 -0.00956
31 4ZZ 0.01315 -0.00002 -0.00450 0.00120 -0.01492
32 4XY -0.00001 0.00078 0.00000 -0.00001 0.00000
33 4XZ -0.00001 0.00045 0.00000 -0.00001 0.00001
34 4YZ 0.00954 -0.00002 -0.00357 0.00872 -0.01295
35 3 F 1S -0.00023 -0.16043 -0.14672 0.06031 -0.00008
36 2S 0.00052 0.35479 0.32531 -0.12979 0.00017
37 2PX -0.00011 -0.05337 -0.04419 -0.11854 0.00035
38 2PY -0.00860 -0.00003 -0.00002 -0.00007 0.08523
39 2PZ 0.00000 0.00257 0.00599 0.00927 -0.00006
40 3S 0.00047 0.34799 0.32315 -0.18270 0.00029
41 3PX -0.00006 -0.03551 -0.03164 -0.06388 0.00020
42 3PY -0.00384 -0.00002 -0.00002 -0.00004 0.05283
43 3PZ 0.00000 0.00131 0.00324 0.00314 -0.00003
44 4XX 0.00004 0.02152 0.01679 0.01032 -0.00002
45 4YY 0.00001 0.00425 0.00380 -0.00014 -0.00001
46 4ZZ 0.00001 0.00378 0.00346 0.00043 0.00000
47 4XY -0.00001 0.00001 0.00001 0.00001 -0.00545
48 4XZ 0.00000 -0.00066 -0.00038 -0.00099 0.00000
49 4YZ 0.00062 0.00000 0.00000 0.00000 0.00092
50 4 F 1S -0.00007 0.15939 -0.14789 0.06029 0.00003
51 2S 0.00015 -0.35248 0.32789 -0.12974 -0.00007
52 2PX 0.00004 -0.05304 0.04456 0.11845 0.00013
53 2PY -0.00859 -0.00002 0.00002 0.00005 0.08513
54 2PZ 0.00001 -0.00252 0.00601 0.00927 -0.00006
55 3S 0.00016 -0.34573 0.32569 -0.18264 -0.00008
56 3PX 0.00003 -0.03528 0.03189 0.06384 0.00007
57 3PY -0.00384 -0.00001 0.00002 0.00001 0.05276
58 3PZ 0.00000 -0.00128 0.00325 0.00313 -0.00004
59 4XX 0.00001 -0.02140 0.01695 0.01032 0.00000
60 4YY 0.00000 -0.00421 0.00383 -0.00014 0.00000
61 4ZZ 0.00000 -0.00375 0.00348 0.00044 0.00000
62 4XY 0.00001 -0.00001 0.00001 0.00000 0.00545
63 4XZ 0.00000 -0.00066 0.00039 0.00099 0.00000
64 4YZ 0.00062 0.00000 0.00000 0.00000 0.00092
65 5 F 1S 0.16094 0.00022 0.07531 0.06739 0.04901
66 2S -0.36448 -0.00049 -0.16864 -0.15625 -0.09626
67 2PX -0.00004 0.01550 -0.00008 0.00016 0.00012
68 2PY 0.04604 0.00005 0.01083 -0.14529 -0.22762
69 2PZ -0.04191 -0.00002 -0.00690 0.11626 0.29190
70 3S -0.33576 -0.00050 -0.17230 -0.18916 -0.19117
71 3PX -0.00003 0.00810 -0.00005 0.00009 0.00006
72 3PY 0.02671 0.00004 0.01121 -0.08280 -0.12918
73 3PZ -0.02384 -0.00002 -0.00772 0.06193 0.17344
74 4XX -0.00590 0.00000 0.00021 -0.00596 0.00282
75 4YY -0.01670 -0.00002 -0.00641 0.00516 0.00954
76 4ZZ -0.01312 -0.00001 -0.00450 0.00122 0.01494
77 4XY 0.00001 -0.00077 0.00001 -0.00001 0.00000
78 4XZ -0.00001 0.00045 -0.00001 0.00001 0.00001
79 4YZ 0.00951 0.00001 0.00357 -0.00874 -0.01296
16 17 18 19 20
O O O O O
Eigenvalues -- -0.59429 -0.57938 -0.50823 -0.49109 -0.47590
1 1 S 1S 0.00000 0.01790 0.00001 -0.00892 0.00002
2 2S 0.00000 -0.08082 -0.00005 0.04205 -0.00009
3 2PX -0.16386 0.00007 0.00020 0.00004 0.06269
4 2PY -0.00028 -0.00011 0.00001 0.00006 0.00003
5 2PZ -0.00008 -0.16190 -0.00002 0.04375 -0.00009
6 3S 0.00000 0.19427 0.00005 -0.08994 0.00021
7 3PX 0.42852 -0.00019 -0.00054 -0.00009 -0.16811
8 3PY 0.00073 0.00030 -0.00004 -0.00017 -0.00009
9 3PZ 0.00020 0.42087 0.00006 -0.11307 0.00023
10 4S 0.00001 0.09882 0.00022 -0.09800 0.00019
11 4PX 0.02143 -0.00001 -0.00003 0.00004 0.01975
12 4PY 0.00009 0.00012 0.00003 0.00018 0.00024
13 4PZ 0.00003 0.09960 -0.00005 0.03882 -0.00002
14 5XX 0.00006 0.03512 -0.00013 -0.07790 0.00009
15 5YY -0.00002 0.01269 0.00009 0.09955 -0.00010
16 5ZZ -0.00004 -0.06743 0.00002 -0.01977 0.00001
17 5XY 0.00006 0.00002 0.08653 -0.00015 -0.00015
18 5XZ -0.04351 0.00004 -0.00009 -0.00008 -0.06288
19 5YZ -0.00009 0.00000 0.00002 0.00008 0.00006
20 2 F 1S -0.00005 -0.02219 0.00000 0.00478 0.00000
21 2S 0.00011 0.04058 0.00003 -0.01655 -0.00001
22 2PX 0.20548 0.00014 -0.39576 0.00021 0.33470
23 2PY -0.00015 -0.30984 -0.00026 -0.03233 0.00112
24 2PZ -0.00028 0.06200 -0.00014 0.40723 -0.00096
25 3S 0.00021 0.09699 -0.00009 0.01365 0.00006
26 3PX 0.13687 0.00008 -0.28563 0.00016 0.24165
27 3PY -0.00009 -0.20043 -0.00020 -0.02681 0.00078
28 3PZ -0.00017 0.05480 -0.00011 0.28954 -0.00066
29 4XX -0.00002 -0.00221 0.00004 -0.00559 -0.00002
30 4YY 0.00000 -0.02379 0.00000 -0.01110 0.00006
31 4ZZ -0.00001 0.00724 0.00001 0.01449 -0.00006
32 4XY 0.01125 0.00002 -0.01583 0.00002 0.01418
33 4XZ 0.00803 0.00000 -0.01575 -0.00001 0.00754
34 4YZ -0.00001 -0.00264 -0.00002 0.01268 0.00000
35 3 F 1S 0.05172 0.01464 -0.00005 -0.01622 -0.00906
36 2S -0.11417 -0.02927 0.00010 0.02239 0.00860
37 2PX -0.29913 -0.08299 0.00044 0.20169 0.18608
38 2PY -0.00005 0.00003 0.20581 0.00009 -0.00043
39 2PZ -0.01274 0.13119 -0.00021 -0.04845 -0.24222
40 3S -0.17248 -0.05583 0.00016 0.07980 0.04818
41 3PX -0.18255 -0.05115 0.00028 0.12981 0.12486
42 3PY -0.00002 0.00002 0.16445 0.00005 -0.00037
43 3PZ -0.01729 0.08397 -0.00016 -0.03369 -0.18663
44 4XX 0.01618 0.00490 -0.00003 -0.01433 -0.01928
45 4YY -0.00105 0.00244 -0.00002 -0.00148 -0.00082
46 4ZZ -0.00212 -0.00031 0.00000 -0.00696 -0.00352
47 4XY 0.00000 0.00000 -0.01522 -0.00001 0.00002
48 4XZ 0.00247 -0.00868 0.00002 0.00236 0.01513
49 4YZ 0.00000 0.00000 -0.00246 0.00000 0.00002
50 4 F 1S -0.05170 0.01468 0.00003 -0.01622 0.00911
51 2S 0.11413 -0.02938 -0.00003 0.02241 -0.00868
52 2PX -0.29886 0.08322 0.00052 -0.20140 0.18657
53 2PY -0.00014 0.00016 -0.20556 -0.00006 0.00039
54 2PZ 0.01282 0.13101 0.00048 -0.04795 0.24213
55 3S 0.17238 -0.05596 -0.00021 0.07976 -0.04840
56 3PX -0.18239 0.05130 0.00035 -0.12961 0.12518
57 3PY -0.00009 0.00011 -0.16427 -0.00005 0.00030
58 3PZ 0.01734 0.08383 0.00036 -0.03331 0.18657
59 4XX -0.01616 0.00491 0.00006 -0.01430 0.01931
60 4YY 0.00106 0.00243 0.00000 -0.00148 0.00082
61 4ZZ 0.00212 -0.00032 0.00001 -0.00695 0.00354
62 4XY -0.00001 0.00001 -0.01521 -0.00001 0.00003
63 4XZ 0.00247 0.00866 0.00003 -0.00233 0.01512
64 4YZ 0.00000 0.00000 0.00246 0.00000 0.00001
65 5 F 1S 0.00002 -0.02217 0.00000 0.00474 0.00000
66 2S -0.00004 0.04054 0.00003 -0.01645 0.00003
67 2PX 0.20606 -0.00043 0.39656 0.00057 0.33360
68 2PY 0.00021 0.31030 0.00041 0.03449 0.00125
69 2PZ 0.00021 0.06228 -0.00025 0.40810 0.00012
70 3S -0.00007 0.09688 -0.00007 0.01366 -0.00010
71 3PX 0.13725 -0.00028 0.28621 0.00040 0.24084
72 3PY 0.00014 0.20073 0.00030 0.02830 0.00087
73 3PZ 0.00014 0.05499 -0.00018 0.29010 0.00006
74 4XX 0.00002 -0.00221 0.00004 -0.00558 0.00004
75 4YY -0.00003 -0.02382 -0.00001 -0.01121 -0.00006
76 4ZZ 0.00001 0.00728 0.00000 0.01458 0.00003
77 4XY -0.01127 0.00003 -0.01585 -0.00002 -0.01414
78 4XZ 0.00806 -0.00001 0.01579 0.00003 0.00750
79 4YZ 0.00000 0.00266 0.00002 -0.01264 0.00003
21 22 23 24 25
O O O O O
Eigenvalues -- -0.47345 -0.42577 -0.41715 -0.40579 -0.39776
1 1 S 1S 0.00001 0.00663 0.00000 0.00002 -0.00001
2 2S -0.00004 -0.03198 0.00000 -0.00007 0.00004
3 2PX -0.00013 0.00002 -0.00001 -0.01174 0.00001
4 2PY -0.00875 -0.00001 -0.00979 0.00001 -0.00003
5 2PZ 0.00002 -0.04308 0.00000 -0.00010 0.00004
6 3S 0.00006 0.07255 0.00000 0.00018 -0.00008
7 3PX 0.00034 -0.00005 0.00003 0.03816 -0.00002
8 3PY 0.02133 0.00003 0.02528 -0.00001 0.00006
9 3PZ -0.00005 0.11651 -0.00001 0.00027 -0.00010
10 4S 0.00018 0.06110 0.00001 0.00013 -0.00010
11 4PX -0.00019 0.00024 -0.00027 -0.12380 0.00008
12 4PY 0.11612 0.00008 0.11004 -0.00033 0.00022
13 4PZ -0.00027 0.10357 -0.00002 0.00021 -0.00009
14 5XX 0.00017 -0.07452 -0.00002 -0.00014 0.00011
15 5YY -0.00017 0.01701 0.00004 0.00003 -0.00006
16 5ZZ 0.00002 0.04061 -0.00001 0.00007 -0.00003
17 5XY 0.00000 -0.00013 0.00004 -0.00003 -0.03352
18 5XZ 0.00007 0.00006 -0.00015 -0.04225 0.00003
19 5YZ 0.05261 0.00002 0.02829 -0.00010 0.00005
20 2 F 1S -0.00102 -0.00404 -0.00641 0.00001 0.00000
21 2S -0.00464 0.01223 0.01884 -0.00004 -0.00001
22 2PX -0.00109 0.00037 0.00017 -0.25718 -0.26377
23 2PY 0.39796 0.17138 0.02742 -0.00017 -0.00030
24 2PZ -0.25860 -0.05392 0.16456 -0.00042 0.00015
25 3S 0.04153 0.02212 0.03780 -0.00004 0.00008
26 3PX -0.00077 0.00022 0.00015 -0.15094 -0.16690
27 3PY 0.27302 0.12864 0.01947 -0.00008 -0.00020
28 3PZ -0.17063 -0.04324 0.12094 -0.00032 0.00013
29 4XX -0.00402 -0.00605 -0.00557 0.00000 0.00000
30 4YY 0.01649 0.01158 0.00439 0.00000 -0.00002
31 4ZZ -0.01854 -0.00028 0.00924 -0.00002 0.00000
32 4XY -0.00005 -0.00001 0.00001 -0.00084 -0.00542
33 4XZ -0.00002 0.00001 -0.00001 -0.00497 -0.00223
34 4YZ 0.00297 0.00198 0.00580 -0.00002 0.00000
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36 2S -0.00005 0.00594 -0.00002 -0.00804 0.00003
37 2PX -0.00090 0.24373 -0.00043 -0.13295 0.00010
38 2PY 0.05392 -0.00011 0.44190 -0.00135 -0.41465
39 2PZ 0.00031 0.34991 -0.00110 -0.38952 0.00013
40 3S -0.00023 0.01848 0.00013 0.07735 -0.00006
41 3PX -0.00059 0.17348 -0.00033 -0.10893 0.00008
42 3PY 0.02893 -0.00010 0.31016 -0.00095 -0.29652
43 3PZ 0.00026 0.24390 -0.00079 -0.27827 0.00010
44 4XX 0.00007 -0.01440 0.00001 0.00242 0.00000
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46 4ZZ 0.00002 0.00204 -0.00002 -0.01162 0.00001
47 4XY -0.00138 0.00000 -0.01648 0.00005 0.01437
48 4XZ -0.00002 -0.01352 0.00004 0.01396 0.00000
49 4YZ 0.00192 -0.00001 0.00161 0.00000 -0.00368
50 4 F 1S 0.00002 -0.00556 0.00001 0.00498 -0.00001
51 2S -0.00002 0.00594 0.00002 0.00806 0.00001
52 2PX 0.00005 -0.24328 -0.00036 -0.13385 0.00021
53 2PY 0.05391 0.00043 0.44059 -0.00069 0.41620
54 2PZ -0.00055 0.34868 0.00079 0.39068 -0.00063
55 3S -0.00011 0.01878 -0.00014 -0.07730 0.00005
56 3PX 0.00002 -0.17312 -0.00027 -0.10958 0.00016
57 3PY 0.02892 0.00031 0.30924 -0.00048 0.29761
58 3PZ -0.00041 0.24304 0.00057 0.27909 -0.00044
59 4XX 0.00000 -0.01439 -0.00001 -0.00246 0.00001
60 4YY 0.00001 -0.00145 0.00003 0.01161 0.00001
61 4ZZ 0.00001 0.00200 0.00002 0.01163 -0.00001
62 4XY 0.00138 0.00002 0.01643 -0.00003 0.01442
63 4XZ -0.00003 0.01347 0.00003 0.01400 -0.00002
64 4YZ 0.00192 0.00001 0.00159 0.00000 0.00368
65 5 F 1S 0.00104 -0.00405 0.00642 -0.00003 0.00002
66 2S 0.00464 0.01226 -0.01889 0.00009 -0.00008
67 2PX -0.00121 0.00074 -0.00098 -0.25678 0.26393
68 2PY 0.39761 -0.17116 0.02726 -0.00067 0.00040
69 2PZ 0.25659 -0.05366 -0.16445 0.00022 -0.00032
70 3S -0.04179 0.02210 -0.03781 0.00013 -0.00008
71 3PX -0.00085 0.00046 -0.00061 -0.15067 0.16696
72 3PY 0.27276 -0.12849 0.01935 -0.00046 0.00028
73 3PZ 0.16919 -0.04307 -0.12085 0.00016 -0.00023
74 4XX 0.00405 -0.00605 0.00557 -0.00003 0.00002
75 4YY -0.01642 0.01158 -0.00439 0.00004 -0.00003
76 4ZZ 0.01849 -0.00026 -0.00925 0.00002 -0.00003
77 4XY 0.00006 -0.00003 0.00002 0.00083 -0.00543
78 4XZ -0.00002 0.00001 -0.00003 -0.00498 0.00224
79 4YZ 0.00305 -0.00199 0.00580 -0.00002 0.00002
26 27 28 29 30
O V V V V
Eigenvalues -- -0.34281 -0.07953 -0.00776 0.05873 0.25353
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2 2S -0.15990 0.00015 -0.19100 -0.00009 -0.00990
3 2PX -0.00001 0.00007 0.00011 -0.27692 0.00006
4 2PY -0.00002 -0.24502 -0.00012 -0.00011 0.00025
5 2PZ -0.13178 -0.00015 0.21187 0.00008 0.16826
6 3S 0.36417 -0.00062 0.75975 0.00029 -1.33425
7 3PX 0.00002 -0.00019 -0.00033 0.87227 -0.00021
8 3PY 0.00007 0.74051 0.00035 0.00035 -0.00100
9 3PZ 0.36755 0.00046 -0.66939 -0.00026 -0.66324
10 4S 0.37376 0.00016 0.09599 0.00027 2.26029
11 4PX 0.00004 -0.00036 -0.00018 0.71074 0.00039
12 4PY 0.00002 0.60096 0.00083 0.00000 0.00145
13 4PZ 0.05214 0.00006 -0.42514 -0.00020 0.22200
14 5XX -0.09870 0.00000 0.00370 -0.00004 -0.05556
15 5YY 0.01343 0.00010 -0.04910 0.00000 -0.08553
16 5ZZ 0.04290 -0.00006 0.01368 0.00004 0.09125
17 5XY -0.00006 0.00000 0.00013 -0.00005 0.00016
18 5XZ 0.00001 -0.00011 -0.00001 0.04116 0.00001
19 5YZ 0.00000 0.13788 0.00026 -0.00008 0.00008
20 2 F 1S 0.00829 -0.04083 0.04460 0.00005 0.03592
21 2S -0.00789 0.03130 -0.10165 -0.00003 -0.08294
22 2PX 0.00003 -0.00022 0.00043 -0.11932 0.00013
23 2PY -0.01726 0.08086 -0.30933 -0.00025 -0.05529
24 2PZ -0.13423 0.24234 -0.11055 -0.00016 0.02093
25 3S -0.07287 0.40512 -0.28643 -0.00058 -0.36580
26 3PX 0.00004 -0.00022 0.00037 -0.14060 0.00014
27 3PY -0.02056 0.10169 -0.28531 -0.00031 -0.14758
28 3PZ -0.10978 0.23288 -0.10919 -0.00020 -0.11838
29 4XX 0.00497 -0.02467 0.00002 0.00001 0.00211
30 4YY 0.00174 -0.02592 0.01298 0.00006 0.00687
31 4ZZ 0.00274 -0.03915 -0.00357 0.00005 -0.01944
32 4XY 0.00001 0.00000 -0.00002 0.00456 -0.00002
33 4XZ 0.00000 0.00001 -0.00001 0.00710 0.00001
34 4YZ -0.00590 0.00167 0.00015 0.00001 -0.03195
35 3 F 1S 0.00979 0.00001 0.01678 0.06130 0.02935
36 2S -0.00748 -0.00001 -0.04515 -0.09861 -0.00424
37 2PX 0.27204 0.00011 0.17182 0.30475 -0.05059
38 2PY 0.00004 -0.15374 -0.00005 0.00023 -0.00015
39 2PZ -0.27846 -0.00007 0.09498 -0.07520 0.01217
40 3S -0.10187 -0.00008 -0.07814 -0.50034 -0.42794
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42 3PY 0.00004 -0.15637 -0.00008 0.00029 -0.00005
43 3PZ -0.20417 -0.00004 0.09216 -0.04540 -0.01617
44 4XX -0.00257 0.00000 0.00496 0.01601 -0.01032
45 4YY 0.00798 0.00001 -0.00560 0.01942 0.03399
46 4ZZ 0.00988 0.00001 -0.00525 0.02188 0.04053
47 4XY 0.00000 -0.00185 0.00001 0.00000 -0.00003
48 4XZ 0.00500 -0.00001 0.00525 -0.00654 0.01454
49 4YZ 0.00000 0.00732 0.00001 -0.00001 0.00002
50 4 F 1S 0.00978 -0.00002 0.01682 -0.06127 0.02933
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52 2PX -0.27215 0.00034 -0.17206 0.30463 0.05044
53 2PY -0.00011 -0.15373 -0.00010 0.00010 0.00007
54 2PZ -0.27862 -0.00009 0.09491 0.07526 0.01217
55 3S -0.10177 -0.00002 -0.07840 0.50006 -0.42749
56 3PX -0.21694 0.00028 -0.14547 0.34127 -0.13197
57 3PY -0.00009 -0.15635 -0.00015 0.00017 -0.00017
58 3PZ -0.20429 -0.00008 0.09210 0.04546 -0.01618
59 4XX -0.00258 0.00002 0.00496 -0.01601 -0.01035
60 4YY 0.00798 0.00002 -0.00559 -0.01942 0.03394
61 4ZZ 0.00987 0.00001 -0.00524 -0.02187 0.04047
62 4XY 0.00000 0.00185 -0.00001 0.00001 -0.00008
63 4XZ -0.00501 0.00000 -0.00525 -0.00654 -0.01454
64 4YZ 0.00000 0.00731 0.00001 -0.00001 0.00001
65 5 F 1S 0.00830 0.04077 0.04470 0.00000 0.03596
66 2S -0.00790 -0.03112 -0.10168 -0.00006 -0.08271
67 2PX -0.00005 -0.00021 -0.00032 -0.11930 -0.00014
68 2PY 0.01710 0.08006 0.30935 0.00000 0.05497
69 2PZ -0.13413 -0.24219 -0.11112 0.00007 0.02110
70 3S -0.07287 -0.40496 -0.28773 0.00022 -0.36707
71 3PX -0.00006 -0.00020 -0.00027 -0.14065 -0.00020
72 3PY 0.02041 0.10098 0.28546 -0.00005 0.14737
73 3PZ -0.10971 -0.23279 -0.10981 0.00008 -0.11853
74 4XX 0.00497 0.02469 0.00010 -0.00001 0.00223
75 4YY 0.00174 0.02593 0.01308 -0.00004 0.00705
76 4ZZ 0.00273 0.03918 -0.00345 -0.00005 -0.01937
77 4XY 0.00001 0.00000 -0.00001 -0.00455 -0.00001
78 4XZ 0.00000 0.00000 0.00000 0.00710 -0.00002
79 4YZ 0.00589 0.00168 -0.00015 0.00001 0.03199
31 32 33 34 35
V V V V V
Eigenvalues -- 0.29949 0.30264 0.30589 0.54170 0.56898
1 1 S 1S 0.00006 -0.00005 0.01882 0.00000 0.00000
2 2S 0.00017 -0.00015 0.05709 0.00005 0.00001
3 2PX 0.00005 0.21248 0.00062 -0.00006 -0.04762
4 2PY 0.26145 -0.00016 -0.00041 0.00002 -0.00006
5 2PZ 0.00003 -0.00055 0.17654 0.00001 0.00000
6 3S 0.00214 -0.00187 0.72131 0.00029 0.00000
7 3PX -0.00028 -0.94168 -0.00277 0.00026 0.23228
8 3PY -1.09759 0.00064 0.00165 -0.00007 0.00027
9 3PZ -0.00029 0.00245 -0.79005 -0.00008 0.00000
10 4S -0.00478 0.00428 -1.63088 -0.00085 -0.00006
11 4PX 0.00097 1.89124 0.00553 -0.00017 -0.38585
12 4PY 1.56648 -0.00066 -0.00220 0.00009 -0.00023
13 4PZ 0.00241 -0.00500 1.70886 0.00049 0.00005
14 5XX 0.00002 0.00006 0.00643 -0.00089 -0.00001
15 5YY -0.00003 0.00030 -0.10072 0.00145 -0.00017
16 5ZZ 0.00008 -0.00028 0.08077 -0.00057 0.00017
17 5XY -0.00004 -0.00001 -0.00002 0.81132 -0.00089
18 5XZ 0.00025 0.17226 0.00048 0.00090 0.78933
19 5YZ 0.01267 0.00014 0.00013 0.00002 0.00083
20 2 F 1S -0.01881 0.00016 -0.05052 -0.00003 -0.00002
21 2S -0.10307 0.00025 -0.01801 0.00019 -0.00008
22 2PX 0.00009 -0.03857 -0.00016 0.20702 0.21621
23 2PY -0.17738 0.00044 -0.06295 0.00031 0.00016
24 2PZ -0.07780 0.00044 -0.11085 -0.00012 0.00004
25 3S 0.55887 -0.00319 0.82459 0.00012 0.00031
26 3PX -0.00016 -0.17269 -0.00073 -0.06398 -0.05203
27 3PY -0.07222 -0.00058 0.19913 0.00005 0.00001
28 3PZ 0.04405 -0.00005 0.00105 0.00013 0.00003
29 4XX -0.06357 0.00034 -0.06458 0.00016 0.00008
30 4YY -0.05996 0.00005 -0.01249 -0.00010 -0.00018
31 4ZZ -0.04233 0.00028 -0.07405 0.00007 -0.00009
32 4XY -0.00006 -0.04128 -0.00016 -0.05891 -0.07905
33 4XZ -0.00005 -0.02360 -0.00008 -0.07913 -0.02224
34 4YZ 0.03411 -0.00017 0.03562 -0.00003 -0.00002
35 3 F 1S -0.00003 0.04368 -0.02573 -0.00002 -0.00699
36 2S 0.00011 0.08553 -0.00777 0.00015 0.14452
37 2PX -0.00011 -0.17847 0.02431 0.00015 -0.01007
38 2PY -0.05966 -0.00008 0.00016 -0.23511 0.00028
39 2PZ -0.00025 -0.07310 -0.08563 -0.00033 -0.22338
40 3S 0.00010 -0.87178 0.39243 0.00003 -0.09488
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42 3PY -0.13255 0.00021 0.00010 0.07684 -0.00014
43 3PZ -0.00022 -0.01276 -0.14304 0.00007 0.08614
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45 4YY 0.00006 0.08885 -0.03639 -0.00008 0.04360
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51 2S -0.00003 -0.08547 -0.00825 -0.00005 -0.14451
52 2PX -0.00016 -0.17829 -0.02531 -0.00009 -0.01010
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54 2PZ -0.00007 0.07357 -0.08522 0.00023 0.22332
55 3S 0.00186 0.86964 0.39745 0.00038 0.09490
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57 3PY -0.13255 0.00014 0.00021 -0.07687 0.00001
58 3PZ -0.00021 0.01360 -0.14295 -0.00014 -0.08616
59 4XX 0.00000 -0.02775 0.00150 0.00002 -0.05549
60 4YY -0.00019 -0.08866 -0.03690 -0.00012 -0.04361
61 4ZZ -0.00018 -0.09448 -0.03549 -0.00011 -0.05991
62 4XY -0.02866 0.00008 0.00008 -0.10731 0.00011
63 4XZ -0.00004 -0.01625 -0.02078 -0.00010 -0.10579
64 4YZ 0.00526 -0.00002 -0.00003 -0.00352 -0.00003
65 5 F 1S 0.01854 0.00011 -0.05058 -0.00003 0.00001
66 2S 0.10331 -0.00007 -0.01843 0.00021 0.00012
67 2PX 0.00010 -0.03847 -0.00008 -0.20655 0.21684
68 2PY -0.17738 0.00002 0.06363 -0.00034 0.00021
69 2PZ 0.07760 0.00021 -0.11123 -0.00012 0.00006
70 3S -0.55530 -0.00147 0.82670 0.00004 -0.00029
71 3PX -0.00015 -0.17267 -0.00029 0.06374 -0.05215
72 3PY -0.07348 0.00049 -0.19875 -0.00005 -0.00005
73 3PZ -0.04361 0.00011 0.00121 0.00013 -0.00004
74 4XX 0.06336 0.00005 -0.06480 0.00017 -0.00008
75 4YY 0.05999 0.00003 -0.01274 -0.00009 0.00023
76 4ZZ 0.04210 0.00017 -0.07418 0.00008 0.00005
77 4XY 0.00006 0.04130 0.00007 -0.05863 0.07923
78 4XZ -0.00006 -0.02366 -0.00005 0.07915 -0.02249
79 4YZ 0.03391 0.00002 -0.03578 0.00004 -0.00001
36 37 38 39 40
V V V V V
Eigenvalues -- 0.57817 0.80838 0.84312 1.07954 1.09460
1 1 S 1S 0.00130 -0.00001 -0.00364 0.00167 -0.00002
2 2S 0.01641 0.00006 0.00319 0.00054 -0.00006
3 2PX 0.00002 -0.00005 -0.00005 0.00001 0.00002
4 2PY -0.00001 0.03361 0.00010 -0.00006 0.00000
5 2PZ -0.06731 -0.00008 -0.01345 -0.01874 -0.00005
6 3S 0.08952 -0.00007 -0.09057 0.06355 -0.00064
7 3PX -0.00008 0.00013 0.00022 -0.00004 -0.00013
8 3PY 0.00003 -0.09069 -0.00038 0.00029 -0.00003
9 3PZ 0.26684 0.00035 0.05049 0.11927 0.00037
10 4S -0.26117 -0.00032 0.01899 -0.18076 0.00119
11 4PX 0.00010 0.00024 -0.00002 -0.00002 -0.00053
12 4PY -0.00003 -0.12298 -0.00001 -0.00068 -0.00008
13 4PZ -0.09791 -0.00010 0.06599 -0.12150 -0.00043
14 5XX -0.03841 -0.00160 0.86860 -0.30783 0.00034
15 5YY -0.70306 0.00130 -0.51698 0.20385 -0.00018
16 5ZZ 0.75568 0.00026 -0.38802 0.05498 -0.00061
17 5XY 0.00108 0.00000 0.00114 0.00023 -0.46682
18 5XZ -0.00017 -0.00085 -0.00003 0.00000 0.00068
19 5YZ 0.00042 0.89335 0.00168 0.00023 0.00005
20 2 F 1S -0.01006 0.01112 -0.01185 0.03200 0.00009
21 2S 0.08121 -0.60895 0.16799 0.52667 0.00157
22 2PX 0.00016 0.00002 -0.00014 -0.00050 0.46826
23 2PY -0.13439 -0.06734 0.04675 -0.32919 -0.00081
24 2PZ 0.24333 -0.04214 0.03326 -0.12156 0.00001
25 3S -0.02559 0.82609 -0.15160 -1.04916 -0.00328
26 3PX -0.00014 0.00021 -0.00010 0.00060 -0.54451
27 3PY 0.12815 -0.18858 0.10596 0.33234 0.00084
28 3PZ -0.03524 -0.15709 0.08987 0.10716 -0.00011
29 4XX 0.01723 -0.21135 0.11945 0.26022 0.00053
30 4YY 0.12004 -0.21224 0.03074 0.22381 0.00068
31 4ZZ -0.07128 -0.26444 0.01920 0.25055 0.00086
32 4XY -0.00013 0.00001 0.00014 -0.00005 0.03588
33 4XZ 0.00000 -0.00002 0.00007 -0.00009 0.03155
34 4YZ -0.03214 0.03909 -0.00394 0.01988 -0.00002
35 3 F 1S -0.00337 -0.00002 0.00919 -0.05190 -0.00002
36 2S 0.05857 0.00084 -0.58333 -0.74858 -0.00018
37 2PX -0.00903 -0.00036 0.12528 -0.33850 0.00038
38 2PY -0.00016 0.11938 0.00029 0.00023 -0.37101
39 2PZ 0.02626 0.00013 -0.05784 0.04928 0.00043
40 3S -0.04167 -0.00116 0.85011 1.56229 0.00044
41 3PX -0.02927 -0.00019 0.14679 0.24475 -0.00052
42 3PY 0.00004 -0.07291 -0.00005 -0.00027 0.40942
43 3PZ -0.00869 -0.00004 0.01395 -0.03279 -0.00046
44 4XX 0.02398 0.00016 -0.16077 -0.40681 -0.00019
45 4YY -0.00885 0.00042 -0.24469 -0.33975 -0.00009
46 4ZZ 0.04856 0.00033 -0.23933 -0.33140 0.00001
47 4XY -0.00005 0.03817 0.00014 -0.00009 0.03525
48 4XZ 0.00556 0.00004 -0.02646 0.01748 0.00000
49 4YZ 0.00003 0.04125 0.00007 0.00007 -0.07499
50 4 F 1S -0.00337 -0.00004 0.00918 -0.05190 0.00000
51 2S 0.05863 0.00120 -0.58326 -0.74867 -0.00002
52 2PX 0.00903 0.00017 -0.12532 0.33847 0.00005
53 2PY 0.00022 0.11937 0.00021 -0.00017 0.37087
54 2PZ 0.02616 -0.00005 -0.05786 0.04930 -0.00067
55 3S -0.04172 -0.00152 0.85012 1.56240 -0.00023
56 3PX 0.02927 0.00046 -0.14652 -0.24478 -0.00014
57 3PY -0.00007 -0.07291 -0.00025 0.00029 -0.40921
58 3PZ -0.00865 0.00006 0.01399 -0.03281 0.00069
59 4XX 0.02400 0.00034 -0.16071 -0.40687 -0.00003
60 4YY -0.00881 0.00046 -0.24466 -0.33979 -0.00007
61 4ZZ 0.04857 0.00045 -0.23931 -0.33144 -0.00005
62 4XY -0.00008 -0.03816 -0.00007 -0.00002 0.03522
63 4XZ -0.00552 0.00001 0.02647 -0.01748 -0.00007
64 4YZ 0.00000 0.04122 0.00006 -0.00014 0.07495
65 5 F 1S -0.01006 -0.01110 -0.01188 0.03185 0.00008
66 2S 0.08114 0.60861 0.17048 0.52421 0.00156
67 2PX -0.00026 0.00003 0.00014 0.00052 -0.46916
68 2PY 0.13467 -0.06694 -0.04691 0.32859 0.00088
69 2PZ 0.24330 0.04202 0.03334 -0.12083 -0.00002
70 3S -0.02545 -0.82551 -0.15512 -1.04396 -0.00322
71 3PX 0.00016 0.00019 0.00008 -0.00063 0.54575
72 3PY -0.12818 -0.18876 -0.10683 -0.33182 -0.00095
73 3PZ -0.03509 0.15728 0.09075 0.10648 -0.00003
74 4XX 0.01720 0.21096 0.12039 0.25914 0.00058
75 4YY 0.12009 0.21234 0.03168 0.22252 0.00066
76 4ZZ -0.07136 0.26445 0.02029 0.24948 0.00085
77 4XY -0.00016 -0.00001 0.00013 -0.00005 0.03595
78 4XZ 0.00001 -0.00003 -0.00005 0.00009 -0.03168
79 4YZ 0.03198 0.03908 0.00404 -0.01985 0.00002
41 42 43 44 45
V V V V V
Eigenvalues -- 1.10542 1.12452 1.12695 1.17991 1.18742
1 1 S 1S -0.00002 -0.00004 0.01364 -0.00524 0.00003
2 2S 0.00004 -0.00005 0.01673 0.00605 0.00000
3 2PX 0.00000 0.03453 0.00011 -0.00001 0.00029
4 2PY -0.03557 -0.00007 -0.00003 0.00013 0.02500
5 2PZ 0.00000 -0.00009 0.02616 -0.02735 0.00013
6 3S -0.00042 -0.00117 0.36846 -0.09781 0.00065
7 3PX -0.00006 -0.18879 -0.00059 0.00002 -0.00180
8 3PY 0.23438 0.00042 0.00028 -0.00079 -0.13713
9 3PZ -0.00009 0.00059 -0.17835 0.16601 -0.00078
10 4S 0.00034 0.00123 -0.42707 -0.15096 0.00010
11 4PX 0.00084 -0.18423 -0.00060 0.00000 0.00395
12 4PY -0.42991 -0.00006 -0.00016 -0.00248 -0.40174
13 4PZ 0.00038 0.00027 -0.06572 -0.04869 0.00066
14 5XX 0.00059 0.00016 -0.05787 -0.08193 0.00045
15 5YY -0.00005 0.00009 -0.04906 -0.26558 0.00150
16 5ZZ -0.00040 -0.00107 0.34408 0.22744 -0.00122
17 5XY -0.00002 0.00060 -0.00071 -0.00001 0.00001
18 5XZ -0.00090 0.41605 0.00131 -0.00004 -0.00115
19 5YZ 0.32264 0.00026 0.00031 0.00187 0.29855
20 2 F 1S 0.05771 0.00006 -0.00856 -0.00196 0.02797
21 2S 0.80786 0.00132 -0.24075 0.01272 0.25048
22 2PX 0.00072 -0.39609 -0.00088 0.00027 -0.00055
23 2PY -0.28103 -0.00237 0.45525 0.12372 0.28366
24 2PZ -0.43899 -0.00053 -0.01818 -0.49068 -0.17482
25 3S -1.76016 -0.00246 0.45829 0.01867 -0.69571
26 3PX -0.00081 0.48886 0.00118 -0.00043 0.00047
27 3PY 0.24935 0.00309 -0.59633 -0.10658 -0.43983
28 3PZ 0.41603 0.00079 0.00297 0.64315 0.08342
29 4XX 0.38842 0.00103 -0.13333 0.11332 -0.04042
30 4YY 0.40859 0.00028 -0.04302 0.02435 0.22918
31 4ZZ 0.35710 0.00061 -0.14748 -0.10237 0.16504
32 4XY -0.00001 -0.01705 -0.00015 0.00019 -0.00026
33 4XZ 0.00005 -0.03010 -0.00012 0.00009 -0.00001
34 4YZ 0.00922 -0.00023 0.05621 -0.03664 0.01110
35 3 F 1S 0.00008 0.00585 -0.03371 -0.00469 0.00027
36 2S 0.00085 0.24242 -0.46402 -0.04269 0.00453
37 2PX 0.00024 0.28804 -0.33569 0.12330 0.00232
38 2PY 0.10968 0.00159 -0.00060 -0.00271 -0.50729
39 2PZ -0.00063 0.34396 -0.10864 0.33705 -0.00295
40 3S -0.00212 -0.36016 1.00840 0.12018 -0.00985
41 3PX 0.00000 -0.38371 0.32642 -0.18416 -0.00241
42 3PY -0.08067 -0.00179 0.00065 0.00328 0.61356
43 3PZ 0.00064 -0.38300 0.12939 -0.37116 0.00329
44 4XX 0.00057 0.05468 -0.22437 -0.03810 0.00174
45 4YY 0.00036 0.14285 -0.22277 0.02458 0.00193
46 4ZZ 0.00039 0.12414 -0.23928 -0.03546 0.00228
47 4XY 0.00931 -0.00004 0.00008 -0.00023 -0.03529
48 4XZ 0.00008 -0.04109 -0.01678 0.02010 0.00023
49 4YZ -0.01920 0.00012 -0.00012 -0.00036 -0.05285
50 4 F 1S 0.00007 -0.00564 -0.03375 -0.00468 -0.00025
51 2S 0.00123 -0.23969 -0.46562 -0.04249 -0.00457
52 2PX -0.00099 0.28582 0.33747 -0.12344 0.00364
53 2PY 0.10971 0.00053 0.00097 -0.00248 -0.50735
54 2PZ 0.00057 -0.34313 -0.11081 0.33714 -0.00023
55 3S -0.00228 0.35424 1.01077 0.11978 0.00975
56 3PX 0.00097 -0.38148 -0.32878 0.18430 -0.00428
57 3PY -0.08069 -0.00052 -0.00102 0.00302 0.61360
58 3PZ -0.00067 0.38198 0.13181 -0.37124 0.00018
59 4XX 0.00056 -0.05336 -0.22477 -0.03803 -0.00150
60 4YY 0.00056 -0.14149 -0.22369 0.02466 -0.00250
61 4ZZ 0.00060 -0.12271 -0.24008 -0.03536 -0.00205
62 4XY -0.00931 -0.00014 -0.00001 0.00026 0.03530
63 4XZ 0.00015 -0.04115 0.01651 -0.02010 0.00035
64 4YZ -0.01920 0.00002 0.00016 -0.00030 -0.05286
65 5 F 1S -0.05778 -0.00001 -0.00859 -0.00230 -0.02799
66 2S -0.80846 0.00018 -0.24095 0.00943 -0.25142
67 2PX 0.00065 -0.39508 -0.00164 -0.00011 -0.00038
68 2PY -0.28108 0.00047 -0.45583 -0.12130 0.28462
69 2PZ 0.43959 0.00049 -0.01735 -0.48903 0.17995
70 3S 1.76161 -0.00033 0.45882 0.02754 0.69742
71 3PX -0.00073 0.48773 0.00193 0.00023 0.00026
72 3PY 0.24921 -0.00067 0.59714 0.10255 -0.44070
73 3PZ -0.41655 -0.00059 0.00193 0.64281 -0.08999
74 4XX -0.38873 -0.00012 -0.13365 0.11360 0.03906
75 4YY -0.40890 -0.00001 -0.04314 0.02177 -0.22977
76 4ZZ -0.35737 0.00027 -0.14755 -0.10457 -0.16435
77 4XY 0.00002 0.01698 -0.00002 0.00016 0.00024
78 4XZ 0.00004 -0.03006 -0.00008 -0.00007 0.00002
79 4YZ 0.00933 0.00012 -0.05628 0.03671 0.01064
46 47 48 49 50
V V V V V
Eigenvalues -- 1.19760 1.29229 1.30480 1.34385 1.41905
1 1 S 1S 0.00000 -0.00662 0.00001 -0.00001 0.00000
2 2S -0.00001 -0.01353 0.00005 0.00002 0.00001
3 2PX 0.05056 -0.00001 -0.00001 -0.00002 0.02429
4 2PY -0.00009 0.00000 0.00796 -0.00001 -0.00009
5 2PZ -0.00001 -0.01877 0.00002 -0.00002 0.00000
6 3S -0.00001 -0.19610 0.00025 -0.00013 0.00003
7 3PX -0.31783 0.00002 -0.00001 0.00015 -0.17910
8 3PY 0.00045 -0.00001 -0.01811 0.00004 0.00069
9 3PZ 0.00004 0.17219 -0.00021 0.00016 0.00000
10 4S -0.00006 0.13496 -0.00069 -0.00036 -0.00013
11 4PX 0.63006 -0.00018 0.00133 -0.00031 0.75151
12 4PY 0.00260 -0.00139 -0.91160 0.00004 0.00130
13 4PZ -0.00010 -0.59461 0.00118 -0.00055 0.00005
14 5XX -0.00003 -0.17747 0.00021 -0.00035 -0.00003
15 5YY -0.00009 -0.09813 0.00031 -0.00007 0.00002
16 5ZZ 0.00001 0.13624 -0.00026 0.00022 0.00001
17 5XY -0.00021 0.00016 -0.00002 -0.06700 -0.00001
18 5XZ -0.24831 0.00002 -0.00015 0.00002 -0.02327
19 5YZ -0.00174 0.00036 0.29194 -0.00006 -0.00056
20 2 F 1S -0.00016 0.01030 0.05291 -0.00001 -0.00010
21 2S -0.00152 0.08149 0.53644 -0.00019 -0.00173
22 2PX 0.01873 0.00036 0.00029 -0.38990 0.45606
23 2PY -0.00141 -0.04540 -0.38750 -0.00022 -0.00025
24 2PZ 0.00105 -0.27930 0.39621 -0.00025 -0.00052
25 3S 0.00400 -0.30859 -1.42270 0.00037 0.00363
26 3PX -0.08938 -0.00037 -0.00025 0.51302 -0.69668
27 3PY 0.00216 0.01934 0.38070 0.00030 0.00055
28 3PZ -0.00060 0.39593 -0.65947 0.00041 0.00101
29 4XX 0.00007 0.01568 0.17335 -0.00001 -0.00048
30 4YY -0.00125 0.09270 0.25096 -0.00007 -0.00075
31 4ZZ -0.00092 0.02284 0.34549 -0.00017 -0.00077
32 4XY 0.01198 -0.00014 -0.00009 -0.04829 0.18184
33 4XZ 0.03663 0.00019 -0.00021 -0.07015 0.07658
34 4YZ -0.00001 -0.10299 0.05096 -0.00008 -0.00035
35 3 F 1S 0.04202 -0.00466 0.00002 -0.00003 0.01643
36 2S 0.69776 -0.04676 0.00031 -0.00046 0.20441
37 2PX 0.41674 0.13559 0.00012 0.00070 0.18829
38 2PY 0.00283 0.00023 -0.23731 -0.49602 -0.00043
39 2PZ -0.36406 -0.54581 0.00086 -0.00055 0.33963
40 3S -1.53658 0.08467 -0.00071 0.00106 -0.62232
41 3PX -0.45780 -0.20807 -0.00015 -0.00104 -0.21156
42 3PY -0.00342 -0.00020 0.37461 0.63430 0.00049
43 3PZ 0.42594 0.72261 -0.00119 0.00077 -0.45851
44 4XX 0.24451 -0.09131 0.00021 -0.00055 -0.01629
45 4YY 0.34856 0.03359 -0.00008 0.00021 0.08352
46 4ZZ 0.34002 -0.00077 0.00024 -0.00020 0.18366
47 4XY 0.00013 -0.00026 -0.01506 0.14353 0.00039
48 4XZ 0.07046 0.05227 -0.00006 0.00000 -0.10468
49 4YZ 0.00030 -0.00015 -0.05297 0.10328 0.00037
50 4 F 1S -0.04203 -0.00463 -0.00003 0.00000 -0.01645
51 2S -0.69804 -0.04642 -0.00053 -0.00024 -0.20466
52 2PX 0.41657 -0.13573 0.00041 -0.00092 0.18822
53 2PY 0.00332 -0.00130 -0.23729 0.49604 -0.00012
54 2PZ 0.36391 -0.54596 0.00030 -0.00063 -0.33967
55 3S 1.53712 0.08387 0.00139 0.00033 0.62287
56 3PX -0.45750 0.20814 -0.00048 0.00125 -0.21135
57 3PY -0.00402 0.00173 0.37455 -0.63428 0.00002
58 3PZ -0.42572 0.72275 -0.00043 0.00090 0.45852
59 4XX -0.24467 -0.09118 -0.00014 -0.00048 0.01612
60 4YY -0.34865 0.03373 -0.00012 0.00018 -0.08363
61 4ZZ -0.34014 -0.00061 -0.00039 0.00014 -0.18373
62 4XY -0.00008 -0.00018 0.01507 0.14344 -0.00023
63 4XZ 0.07040 -0.05227 0.00003 -0.00011 -0.10465
64 4YZ 0.00032 0.00001 -0.05297 -0.10319 0.00013
65 5 F 1S 0.00015 0.01015 -0.05296 0.00001 0.00010
66 2S 0.00152 0.07989 -0.53704 0.00000 0.00171
67 2PX 0.01852 -0.00040 0.00039 0.38939 0.45626
68 2PY -0.00146 0.04436 -0.38789 0.00019 -0.00028
69 2PZ -0.00119 -0.28018 -0.39477 -0.00017 0.00057
70 3S -0.00400 -0.30451 1.42454 -0.00008 -0.00356
71 3PX -0.08913 0.00046 -0.00039 -0.51236 -0.69708
72 3PY 0.00220 -0.01830 0.38111 -0.00020 0.00059
73 3PZ 0.00081 0.39751 0.65775 0.00025 -0.00108
74 4XX -0.00003 0.01508 -0.17348 0.00003 0.00053
75 4YY 0.00125 0.09211 -0.25131 0.00005 0.00074
76 4ZZ 0.00089 0.02178 -0.34573 -0.00006 0.00074
77 4XY -0.01196 -0.00013 0.00007 -0.04805 -0.18193
78 4XZ 0.03667 -0.00019 -0.00018 0.07020 0.07674
79 4YZ 0.00001 0.10306 0.05053 0.00003 -0.00042
51 52 53 54 55
V V V V V
Eigenvalues -- 1.44843 1.45636 1.73013 1.73331 1.73729
1 1 S 1S 0.00000 0.00010 0.00215 -0.00010 0.00000
2 2S 0.00026 0.05686 0.04147 -0.00189 0.00002
3 2PX -0.00002 0.00000 0.00002 0.00008 -0.01624
4 2PY 0.04431 -0.00021 0.00001 0.00000 0.00004
5 2PZ -0.00004 -0.00341 -0.03166 0.00145 -0.00002
6 3S 0.00092 0.20208 0.17794 -0.00804 0.00012
7 3PX 0.00012 -0.00006 -0.00010 -0.00022 0.05756
8 3PY -0.33414 0.00159 0.00018 -0.00005 0.00041
9 3PZ 0.00011 -0.01999 0.12539 -0.00569 0.00008
10 4S -0.00516 -0.97583 -0.75621 0.03430 -0.00037
11 4PX 0.00252 -0.00031 -0.00061 -0.00133 0.39735
12 4PY -0.17600 0.00120 0.00148 -0.00030 0.00318
13 4PZ 0.00151 0.26240 0.44292 -0.02027 0.00021
14 5XX -0.00182 -0.37007 -0.00558 0.00003 -0.00002
15 5YY 0.00085 0.14344 -0.05595 0.00289 -0.00001
16 5ZZ 0.00060 0.14094 0.09809 -0.00465 0.00003
17 5XY -0.00003 -0.00030 0.00718 0.14654 0.00161
18 5XZ -0.00033 0.00004 0.00017 -0.00010 -0.05260
19 5YZ 0.19445 -0.00098 0.00029 -0.00005 0.00044
20 2 F 1S 0.04418 -0.00112 -0.03410 0.00157 -0.00008
21 2S 0.70162 -0.03407 -0.50227 0.02315 -0.00407
22 2PX 0.00063 0.00028 0.00202 0.03896 0.01059
23 2PY 0.27180 0.06661 -0.06538 0.00307 -0.00083
24 2PZ 0.17595 0.15437 0.00752 -0.00033 -0.00126
25 3S -1.47584 0.22427 1.20606 -0.05550 0.00758
26 3PX -0.00103 -0.00049 -0.00292 -0.05542 -0.05162
27 3PY -0.49289 -0.07004 0.22901 -0.01057 0.00138
28 3PZ -0.36310 -0.21632 0.04555 -0.00212 0.00203
29 4XX 0.13812 0.21172 0.16302 -0.00864 -0.00525
30 4YY 0.42418 -0.09224 -0.48764 0.02377 -0.00318
31 4ZZ 0.27954 -0.12227 -0.24281 0.01100 0.00514
32 4XY -0.00007 0.00051 0.02672 0.56445 0.19134
33 4XZ -0.00006 0.00002 -0.00058 -0.03072 -0.55349
34 4YZ 0.20087 0.27176 0.05549 -0.00259 -0.00333
35 3 F 1S -0.00022 -0.05821 -0.00972 0.00037 0.02083
36 2S -0.00260 -0.75414 0.04975 -0.00323 0.28809
37 2PX 0.00160 0.33916 -0.10256 0.00464 -0.01930
38 2PY 0.29400 -0.00083 -0.00029 -0.00993 0.00063
39 2PZ 0.00077 0.00466 -0.02642 0.00144 -0.00748
40 3S 0.00564 1.71093 0.08761 -0.00161 -0.70638
41 3PX -0.00301 -0.66675 0.08962 -0.00432 0.10251
42 3PY -0.37745 0.00086 -0.00032 0.00182 -0.00127
43 3PZ -0.00117 -0.01954 0.01168 -0.00079 0.00099
44 4XX -0.00214 -0.55927 0.19812 -0.01001 0.21113
45 4YY -0.00108 -0.20890 0.03073 0.00118 -0.25091
46 4ZZ -0.00036 -0.21280 -0.23918 0.00820 0.38068
47 4XY -0.20541 0.00060 -0.00104 0.00666 -0.00459
48 4XZ 0.00008 0.03771 0.47722 -0.02292 0.03478
49 4YZ -0.18904 0.00092 0.01982 0.41349 0.00491
50 4 F 1S -0.00033 -0.05818 -0.00966 0.00054 -0.02084
51 2S -0.00467 -0.75367 0.05067 -0.00166 -0.28804
52 2PX -0.00151 -0.33935 0.10266 -0.00471 -0.01923
53 2PY 0.29413 -0.00161 0.00096 0.00983 0.00098
54 2PZ -0.00104 0.00476 -0.02646 0.00090 0.00744
55 3S 0.01092 1.70972 0.08540 -0.00599 0.70646
56 3PX 0.00323 0.66678 -0.08998 0.00391 0.10247
57 3PY -0.37759 0.00219 -0.00093 -0.00164 -0.00152
58 3PZ 0.00141 -0.01968 0.01172 -0.00016 -0.00095
59 4XX -0.00305 -0.55908 0.19875 -0.00845 -0.21090
60 4YY -0.00120 -0.20875 0.03015 -0.00464 0.25051
61 4ZZ -0.00154 -0.21261 -0.23820 0.01477 -0.38055
62 4XY 0.20540 -0.00121 0.00262 0.00629 0.00497
63 4XZ -0.00066 -0.03767 -0.47723 0.02171 0.03404
64 4YZ -0.18895 0.00092 -0.01980 -0.41320 -0.00386
65 5 F 1S -0.04424 -0.00063 -0.03404 0.00155 0.00004
66 2S -0.70264 -0.02669 -0.49884 0.02241 0.00357
67 2PX 0.00074 -0.00038 -0.00202 -0.03902 0.00980
68 2PY 0.27086 -0.06907 0.06450 -0.00291 -0.00080
69 2PZ -0.17445 0.15616 0.00859 -0.00052 0.00123
70 3S 1.47970 0.20858 1.19978 -0.05409 -0.00638
71 3PX -0.00117 0.00067 0.00305 0.05567 -0.05053
72 3PY -0.49202 0.07475 -0.22761 0.01031 0.00119
73 3PZ 0.36129 -0.22016 0.04391 -0.00179 -0.00194
74 4XX -0.13641 0.21355 0.16735 -0.00934 0.00551
75 4YY -0.42506 -0.08828 -0.48481 0.02326 0.00261
76 4ZZ -0.28114 -0.11911 -0.24713 0.01157 -0.00540
77 4XY 0.00001 0.00049 0.02707 0.56880 -0.18178
78 4XZ -0.00004 0.00002 0.00172 0.04055 -0.55412
79 4YZ 0.19842 -0.27389 -0.05779 0.00311 -0.00343
56 57 58 59 60
V V V V V
Eigenvalues -- 1.74133 1.76650 1.79790 1.80384 1.83026
1 1 S 1S 0.00001 0.00000 0.00000 0.00000 0.00072
2 2S 0.00018 0.00000 0.00004 0.00002 0.01101
3 2PX -0.00004 0.02698 0.00003 0.00005 -0.00001
4 2PY 0.00043 -0.00005 -0.00002 0.03287 -0.00003
5 2PZ -0.00014 0.00001 0.00003 0.00001 0.00418
6 3S 0.00087 -0.00009 0.00026 0.00000 0.06024
7 3PX -0.00005 -0.13133 -0.00011 -0.00028 0.00001
8 3PY -0.03912 0.00022 0.00005 -0.09342 0.00007
9 3PZ 0.00055 -0.00002 -0.00005 -0.00006 -0.00137
10 4S -0.00357 -0.00009 -0.00094 -0.00008 -0.23758
11 4PX -0.00257 -1.57449 -0.00244 -0.00610 0.00063
12 4PY -0.20603 -0.00052 -0.00017 0.05879 -0.00007
13 4PZ 0.00220 -0.00001 0.00046 0.00006 0.12115
14 5XX -0.00009 0.00005 -0.00021 0.00003 -0.00719
15 5YY -0.00038 0.00001 0.00013 -0.00010 -0.03764
16 5ZZ 0.00064 -0.00002 -0.00002 0.00008 0.02860
17 5XY 0.00001 -0.00004 0.10759 0.00009 -0.00019
18 5XZ 0.00075 0.25207 0.00034 0.00101 -0.00009
19 5YZ -0.05695 0.00079 0.00002 -0.06868 0.00005
20 2 F 1S 0.00372 0.00000 -0.00003 0.01126 -0.00781
21 2S 0.26006 -0.00022 -0.00023 -0.17848 -0.12731
22 2PX -0.00019 -0.04583 0.01690 -0.00009 0.00010
23 2PY 0.05284 0.00021 -0.00006 -0.12522 -0.05312
24 2PZ 0.09163 -0.00046 0.00007 0.03234 0.03518
25 3S -0.47616 0.00057 0.00072 0.20577 0.30501
26 3PX 0.00062 0.22728 -0.01872 0.00076 -0.00025
27 3PY -0.08367 -0.00017 0.00019 0.16955 0.10309
28 3PZ -0.14193 0.00057 -0.00007 -0.02809 -0.03056
29 4XX 0.38849 -0.00130 -0.00010 -0.30377 -0.04769
30 4YY 0.29303 -0.00231 -0.00042 0.57338 -0.01601
31 4ZZ -0.47826 0.00344 0.00018 -0.27628 -0.06974
32 4XY 0.00377 0.30125 -0.19143 -0.00045 0.00116
33 4XZ -0.00712 -0.06496 0.60371 0.00143 -0.00242
34 4YZ 0.19559 0.00040 0.00062 -0.36906 -0.01589
35 3 F 1S -0.00017 -0.07366 -0.00012 -0.00027 -0.00417
36 2S -0.00231 -1.23243 -0.00200 -0.00455 -0.03441
37 2PX 0.00011 0.15360 0.00019 0.00047 -0.00866
38 2PY -0.05430 0.00016 -0.04213 0.04088 0.00006
39 2PZ -0.00087 -0.12925 -0.00010 -0.00042 -0.00934
40 3S 0.00596 2.87025 0.00475 0.01061 0.11217
41 3PX -0.00086 -0.48643 -0.00076 -0.00166 -0.00811
42 3PY 0.09828 -0.00050 0.04650 -0.05293 -0.00007
43 3PZ 0.00107 0.20357 0.00013 0.00068 0.00081
44 4XX -0.00064 -0.77618 -0.00143 -0.00293 -0.05082
45 4YY -0.00423 -0.25675 0.00177 -0.00041 0.57738
46 4ZZ 0.00225 -0.30749 -0.00249 -0.00151 -0.57588
47 4XY 0.36794 -0.00237 -0.05379 -0.07856 -0.00047
48 4XZ 0.00360 0.11436 -0.00121 0.00002 -0.22350
49 4YZ -0.02459 0.00093 0.31282 -0.11447 -0.00097
50 4 F 1S 0.00006 0.07367 0.00010 0.00027 -0.00422
51 2S 0.00274 1.23238 0.00159 0.00459 -0.03529
52 2PX 0.00104 0.15370 0.00020 0.00052 0.00857
53 2PY -0.05435 0.00009 0.04203 0.04094 -0.00021
54 2PZ 0.00072 0.12925 0.00022 0.00037 -0.00934
55 3S -0.00494 -2.87011 -0.00372 -0.01069 0.11424
56 3PX -0.00164 -0.48658 -0.00058 -0.00172 0.00843
57 3PY 0.09833 -0.00031 -0.04635 -0.05301 0.00025
58 3PZ -0.00110 -0.20357 -0.00039 -0.00064 0.00084
59 4XX 0.00238 0.77616 0.00090 0.00284 -0.05141
60 4YY 0.00491 0.25674 0.00163 0.00156 0.57642
61 4ZZ -0.00497 0.30759 -0.00075 0.00054 -0.57527
62 4XY -0.36791 0.00232 -0.05371 0.07845 0.00017
63 4XZ -0.00141 0.11468 0.00144 0.00095 0.22332
64 4YZ -0.02431 0.00013 -0.31229 -0.11503 0.00083
65 5 F 1S -0.00405 0.00000 -0.00002 -0.01127 -0.00778
66 2S -0.26461 0.00016 -0.00069 0.17829 -0.12771
67 2PX -0.00017 -0.04577 -0.01711 -0.00011 0.00000
68 2PY 0.05327 0.00022 0.00026 -0.12512 0.05347
69 2PZ -0.09156 0.00045 0.00009 -0.03227 0.03534
70 3S 0.48729 -0.00050 0.00145 -0.20536 0.30552
71 3PX 0.00059 0.22721 0.01950 0.00078 -0.00001
72 3PY -0.08552 -0.00019 -0.00047 0.16942 -0.10354
73 3PZ 0.14235 -0.00055 -0.00003 0.02803 -0.03071
74 4XX -0.38645 0.00114 -0.00058 0.30331 -0.04845
75 4YY -0.29767 0.00245 0.00026 -0.57320 -0.01472
76 4ZZ 0.47559 -0.00341 -0.00023 0.27634 -0.07028
77 4XY -0.00420 -0.29928 -0.19199 0.00031 0.00063
78 4XZ -0.00717 -0.06309 -0.60235 0.00052 0.00143
79 4YZ 0.19538 0.00048 0.00004 -0.36815 0.01680
61 62 63 64 65
V V V V V
Eigenvalues -- 1.84569 1.85305 1.96413 1.97138 1.98574
1 1 S 1S -0.00001 0.00000 0.00292 -0.01075 0.00001
2 2S 0.00002 0.00002 0.01713 -0.05783 0.00003
3 2PX -0.00001 0.00076 -0.00001 -0.00002 -0.01049
4 2PY 0.02009 -0.00003 0.00023 -0.00009 0.00056
5 2PZ -0.00001 0.00000 0.02364 -0.03335 0.00004
6 3S -0.00025 0.00007 0.14604 -0.54116 0.00047
7 3PX -0.00002 -0.00198 -0.00003 0.00004 -0.01484
8 3PY -0.03056 0.00009 -0.00062 0.00038 -0.00155
9 3PZ -0.00003 0.00001 -0.05715 0.09564 -0.00014
10 4S 0.00028 -0.00038 -0.47648 1.56800 -0.00123
11 4PX 0.00069 -0.38229 0.00026 -0.00033 -0.26682
12 4PY -0.29736 0.00000 -0.00015 -0.00010 -0.00045
13 4PZ -0.00002 0.00018 0.20746 -0.62543 0.00047
14 5XX 0.00008 -0.00001 -0.12826 0.06047 -0.00001
15 5YY 0.00000 -0.00002 0.12386 0.38198 -0.00049
16 5ZZ 0.00012 0.00003 -0.00922 -0.33094 0.00031
17 5XY -0.00014 -0.00008 -0.00082 -0.00138 -0.00001
18 5XZ -0.00010 0.03804 -0.00014 -0.00046 -0.49107
19 5YZ -0.07592 0.00014 0.00015 -0.00023 0.00036
20 2 F 1S 0.00958 -0.00002 0.00233 0.02517 0.00025
21 2S 0.15081 -0.00024 -0.43608 0.68471 -0.00412
22 2PX 0.00009 -0.02952 0.00137 -0.00026 0.02829
23 2PY -0.02973 0.00009 -0.11135 0.03910 -0.00143
24 2PZ 0.02439 -0.00013 -0.04127 0.05296 -0.00086
25 3S -0.36745 0.00072 0.74991 -1.54227 0.00468
26 3PX -0.00016 0.07861 -0.00202 0.00053 -0.04322
27 3PY 0.03954 -0.00004 0.20431 -0.21312 0.00193
28 3PZ -0.06591 0.00023 0.06888 -0.16846 0.00103
29 4XX 0.08524 0.00014 0.39347 0.26541 0.00639
30 4YY 0.23432 -0.00110 -0.21283 0.64487 -0.00308
31 4ZZ -0.14731 0.00061 -0.40478 -0.37664 -0.00373
32 4XY -0.00063 -0.20754 -0.00181 -0.00086 -0.35863
33 4XZ 0.00016 0.29236 -0.00202 -0.00044 -0.21078
34 4YZ 0.13654 0.00035 0.00018 0.13672 0.00003
35 3 F 1S 0.00003 -0.01429 -0.02057 0.02237 0.00597
36 2S 0.00027 -0.27484 0.12390 0.36414 -0.39158
37 2PX 0.00006 0.03220 -0.10598 -0.02201 0.13240
38 2PY -0.05683 0.00002 -0.00013 0.00001 -0.00159
39 2PZ 0.00009 0.00252 -0.10151 -0.02479 -0.04315
40 3S -0.00075 0.63087 0.01266 -0.91071 0.63709
41 3PX -0.00002 -0.10191 0.09704 0.16086 -0.21776
42 3PY 0.10289 -0.00009 0.00021 0.00009 0.00232
43 3PZ -0.00014 0.00725 0.13068 0.07384 0.08592
44 4XX 0.00061 -0.17052 0.06063 0.24690 -0.20055
45 4YY -0.00023 -0.55990 -0.20755 0.10607 -0.00046
46 4ZZ -0.00003 0.45573 0.07230 0.00999 0.02801
47 4XY -0.34238 0.00024 -0.00044 -0.00074 -0.00591
48 4XZ -0.00030 0.10993 -0.43144 0.12903 -0.51918
49 4YZ 0.56930 0.00042 0.00050 0.00075 -0.00456
50 4 F 1S -0.00002 0.01427 -0.02061 0.02237 -0.00600
51 2S -0.00021 0.27476 0.12393 0.36500 0.39085
52 2PX 0.00002 0.03226 0.10614 0.02231 0.13230
53 2PY -0.05685 -0.00004 -0.00146 0.00024 -0.00207
54 2PZ -0.00007 -0.00254 -0.10161 -0.02470 0.04323
55 3S 0.00055 -0.63055 0.01298 -0.91213 -0.63547
56 3PX 0.00000 -0.10194 -0.09722 -0.16135 -0.21744
57 3PY 0.10289 0.00001 0.00206 -0.00040 0.00302
58 3PZ 0.00011 -0.00725 0.13082 0.07367 -0.08607
59 4XX -0.00027 0.17044 0.06045 0.24742 0.20002
60 4YY 0.00014 0.56102 -0.20777 0.10611 0.00042
61 4ZZ -0.00012 -0.45689 0.07245 0.00990 -0.02804
62 4XY 0.34242 -0.00017 0.00499 -0.00189 0.00710
63 4XZ -0.00062 0.11041 0.43171 -0.13003 -0.51910
64 4YZ 0.56973 -0.00031 -0.00425 -0.00025 -0.00543
65 5 F 1S -0.00956 0.00000 0.00212 0.02520 -0.00028
66 2S -0.15049 -0.00018 -0.43340 0.68420 0.00316
67 2PX 0.00008 -0.02949 -0.00114 0.00030 0.02768
68 2PY -0.02986 0.00021 0.11019 -0.03873 -0.00142
69 2PZ -0.02435 0.00018 -0.04070 0.05287 0.00076
70 3S 0.36677 0.00025 0.74754 -1.54196 -0.00244
71 3PX -0.00015 0.07857 0.00163 -0.00056 -0.04241
72 3PY 0.03985 -0.00031 -0.20278 0.21251 0.00168
73 3PZ 0.06581 -0.00024 0.06826 -0.16851 -0.00072
74 4XX -0.08507 -0.00020 0.38838 0.26647 -0.00699
75 4YY -0.23399 0.00095 -0.21140 0.64474 0.00190
76 4ZZ 0.14708 -0.00080 -0.40129 -0.37764 0.00475
77 4XY 0.00045 0.20792 -0.00125 -0.00015 0.35749
78 4XZ 0.00050 0.29249 0.00169 0.00004 -0.21036
79 4YZ 0.13670 0.00039 0.00023 -0.13750 0.00020
66 67 68 69 70
V V V V V
Eigenvalues -- 1.99012 1.99597 2.03678 2.04296 2.14828
1 1 S 1S 0.00000 -0.00003 -0.00004 0.00000 -0.03248
2 2S 0.00000 -0.00014 -0.00013 -0.00002 -0.03744
3 2PX 0.00005 -0.00025 -0.00164 -0.04948 -0.00003
4 2PY 0.00002 0.04079 -0.00007 -0.00047 -0.00003
5 2PZ -0.00004 -0.00022 -0.00023 -0.00001 0.01448
6 3S 0.00005 -0.00151 -0.00173 -0.00010 -1.21782
7 3PX -0.00013 0.00117 0.00455 0.13896 0.00017
8 3PY -0.00005 -0.11394 0.00021 0.00139 0.00017
9 3PZ 0.00010 0.00061 0.00073 0.00005 0.03502
10 4S 0.00007 0.00439 0.00447 0.00030 2.25608
11 4PX -0.00084 0.00634 0.00989 0.27746 0.00002
12 4PY -0.00005 -0.03819 0.00004 0.00063 -0.00028
13 4PZ 0.00023 -0.00181 -0.00191 -0.00016 -1.20811
14 5XX -0.00085 0.00103 0.00119 0.00006 0.09821
15 5YY 0.00192 -0.00039 -0.00054 -0.00009 -0.22806
16 5ZZ -0.00096 -0.00046 -0.00045 0.00003 0.40520
17 5XY 0.53901 -0.00039 0.07291 -0.00187 0.00094
18 5XZ -0.00018 0.00727 0.00151 0.01781 -0.00001
19 5YZ 0.00007 0.05504 -0.00010 -0.00081 0.00001
20 2 F 1S 0.00002 0.01999 -0.00003 -0.00020 0.04414
21 2S -0.00045 -0.23782 0.00366 0.00252 0.76158
22 2PX -0.02856 0.00168 0.20292 0.20229 -0.00029
23 2PY -0.00028 -0.09766 0.00098 0.00116 0.04794
24 2PZ 0.00012 -0.05435 0.00040 0.00053 -0.12293
25 3S 0.00054 0.20666 -0.00627 -0.00236 -1.96913
26 3PX 0.06904 -0.00273 -0.29352 -0.34090 0.00078
27 3PY 0.00048 0.12377 -0.00172 -0.00154 -0.31971
28 3PZ -0.00027 0.05573 -0.00061 -0.00050 0.16117
29 4XX 0.00061 0.41880 -0.00245 -0.00332 0.21165
30 4YY 0.00133 -0.11984 0.00187 0.00055 -0.03868
31 4ZZ -0.00203 -0.27722 0.00236 0.00264 0.52079
32 4XY 0.26432 0.00101 -0.29945 -0.42893 0.00080
33 4XZ 0.30199 0.00059 -0.22916 -0.24464 -0.00003
34 4YZ 0.00006 0.02199 0.00015 -0.00018 0.50972
35 3 F 1S -0.00005 0.00027 0.00094 0.02310 0.02365
36 2S 0.00016 0.00425 -0.00325 -0.09447 0.45720
37 2PX -0.00029 -0.00002 0.00435 0.11499 -0.00713
38 2PY 0.01460 -0.13481 0.14947 -0.00370 -0.00001
39 2PZ -0.00035 0.00260 0.00577 0.14830 -0.08992
40 3S 0.00034 -0.01080 -0.00512 -0.10149 -1.14275
41 3PX 0.00028 0.00133 -0.00396 -0.11341 0.17305
42 3PY -0.04299 0.20073 -0.22335 0.00551 0.00009
43 3PZ 0.00050 -0.00404 -0.00867 -0.22570 0.23896
44 4XX -0.00041 0.00341 -0.00108 -0.01670 0.34262
45 4YY -0.00021 0.00213 0.00842 0.18529 0.04034
46 4ZZ 0.00039 -0.00126 -0.00229 -0.05004 0.00817
47 4XY 0.49009 -0.45524 0.50742 -0.01278 0.00054
48 4XZ -0.00095 0.01479 0.01873 0.45438 -0.16069
49 4YZ -0.33390 -0.31924 0.32762 -0.00846 -0.00032
50 4 F 1S 0.00003 0.00003 -0.00064 -0.02308 0.02366
51 2S 0.00092 -0.00518 0.00220 0.09443 0.45695
52 2PX 0.00026 -0.00133 0.00321 0.11490 0.00705
53 2PY -0.01481 -0.13500 -0.14907 0.00658 -0.00010
54 2PZ -0.00002 -0.00126 -0.00449 -0.14824 -0.08989
55 3S -0.00187 0.00903 0.00352 0.10133 -1.14234
56 3PX -0.00045 0.00227 -0.00332 -0.11335 -0.17288
57 3PY 0.04327 0.20096 0.22273 -0.00989 0.00019
58 3PZ -0.00003 0.00232 0.00696 0.22562 0.23890
59 4XX 0.00020 -0.00361 -0.00058 0.01669 0.34279
60 4YY 0.00047 -0.00008 -0.00482 -0.18521 0.04027
61 4ZZ 0.00017 0.00101 0.00184 0.05006 0.00808
62 4XY 0.49075 0.45543 0.50627 -0.02128 0.00076
63 4XZ -0.00002 0.00905 0.01397 0.45422 0.16071
64 4YZ 0.33340 -0.32038 -0.32680 0.01487 -0.00004
65 5 F 1S -0.00001 -0.01999 0.00002 0.00021 0.04412
66 2S -0.00012 0.24443 0.00297 -0.00214 0.76186
67 2PX 0.02813 0.00131 -0.18872 0.21606 0.00021
68 2PY 0.00014 -0.09900 -0.00069 0.00109 -0.04805
69 2PZ 0.00018 0.05504 0.00023 -0.00053 -0.12292
70 3S 0.00031 -0.21852 -0.00560 0.00159 -1.96964
71 3PX -0.06828 -0.00217 0.26978 -0.36088 -0.00065
72 3PY -0.00030 0.12645 0.00136 -0.00137 0.31992
73 3PZ -0.00033 -0.05695 -0.00045 0.00049 0.16106
74 4XX -0.00003 -0.42318 -0.00139 0.00315 0.21196
75 4YY 0.00151 0.12407 0.00154 -0.00046 -0.03966
76 4ZZ -0.00165 0.28096 0.00161 -0.00228 0.52126
77 4XY 0.26330 -0.00187 -0.26990 0.44904 0.00064
78 4XZ -0.30158 0.00137 0.21271 -0.26079 0.00009
79 4YZ -0.00006 0.02164 -0.00020 -0.00028 -0.50914
71 72 73 74 75
V V V V V
Eigenvalues -- 2.37952 2.42486 2.72756 2.80275 3.77382
1 1 S 1S -0.00013 -0.06674 0.00014 0.01546 0.01094
2 2S 0.00074 0.35203 -0.00054 -0.08647 -0.02601
3 2PX -0.23737 0.00049 0.00024 -0.00011 0.00001
4 2PY -0.00013 -0.00022 -0.22380 0.00077 -0.00001
5 2PZ -0.00024 -0.13893 -0.00012 -0.10417 0.01190
6 3S -0.00261 -1.45524 0.00392 0.48423 0.46266
7 3PX 1.18646 -0.00255 -0.00127 0.00071 -0.00012
8 3PY 0.00070 0.00090 1.24176 -0.00457 0.00008
9 3PZ 0.00121 0.72571 0.00034 0.58208 -0.13530
10 4S -0.00385 -1.72014 0.00071 0.00639 -0.58718
11 4PX 0.26228 -0.00042 0.00001 0.00003 0.00011
12 4PY 0.00025 0.00046 0.12844 -0.00034 -0.00010
13 4PZ 0.00160 0.69772 0.00014 0.07245 0.03617
14 5XX 0.00021 0.18274 0.00295 0.89062 -0.50838
15 5YY 0.00124 0.46661 -0.00368 -0.88909 0.00601
16 5ZZ 0.00115 0.49170 -0.00231 -0.71517 -0.04648
17 5XY 0.00017 -0.00006 0.00002 0.00146 -0.00043
18 5XZ -0.18017 0.00034 0.00090 -0.00005 0.00000
19 5YZ -0.00015 -0.00077 -0.94650 0.00359 -0.00008
20 2 F 1S -0.00004 -0.00766 0.00926 0.02067 0.12885
21 2S -0.00216 -0.90969 -0.70050 -0.49435 0.39321
22 2PX -0.04737 0.00033 0.00013 0.00002 0.00000
23 2PY -0.00047 -0.17801 -0.18687 -0.13794 0.07152
24 2PZ -0.00021 -0.08601 -0.15036 -0.10902 0.06514
25 3S 0.00454 1.89844 1.17009 0.67802 -1.46914
26 3PX 0.01396 -0.00085 -0.00061 -0.00028 -0.00013
27 3PY 0.00134 0.64232 0.69532 0.49683 -0.18843
28 3PZ 0.00060 0.31348 0.60355 0.36850 -0.16442
29 4XX -0.00050 -0.42825 -0.38202 -0.11661 0.43222
30 4YY 0.00000 0.22065 0.28381 0.24368 0.53850
31 4ZZ -0.00069 -0.13495 0.10759 0.02391 0.58271
32 4XY -0.05031 -0.00078 -0.00071 -0.00034 -0.00020
33 4XZ -0.06066 -0.00030 -0.00065 -0.00033 0.00001
34 4YZ 0.00028 0.26633 0.68189 0.42224 -0.15299
35 3 F 1S -0.00523 -0.01538 -0.00001 -0.00773 -0.39968
36 2S 0.72903 -0.55383 0.00239 0.52966 -0.96620
37 2PX -0.29135 0.12268 -0.00091 -0.21400 0.17739
38 2PY -0.00022 0.00003 -0.02651 -0.00010 0.00016
39 2PZ 0.01752 0.01280 0.00000 -0.00205 0.02584
40 3S -1.24864 1.22371 -0.00384 -0.78825 4.41009
41 3PX 0.75480 -0.48249 0.00273 0.64532 -0.49265
42 3PY 0.00052 -0.00026 0.00975 0.00050 -0.00043
43 3PZ -0.04550 -0.07428 -0.00010 -0.03984 -0.04713
44 4XX -0.60486 0.28798 -0.00217 -0.54112 -1.35813
45 4YY 0.40895 -0.31881 0.00121 0.27640 -1.66692
46 4ZZ 0.40812 -0.27224 0.00140 0.29267 -1.69167
47 4XY -0.00076 0.00040 0.03302 -0.00085 0.00030
48 4XZ 0.02685 -0.00686 0.00041 0.10978 0.01776
49 4YZ -0.00006 -0.00021 -0.10737 0.00034 0.00007
50 4 F 1S 0.00515 -0.01541 -0.00001 -0.00771 -0.39979
51 2S -0.73155 -0.55099 0.00191 0.52911 -0.96630
52 2PX -0.29196 -0.12156 0.00076 0.21385 -0.17741
53 2PY -0.00023 0.00001 -0.02649 0.00029 -0.00016
54 2PZ -0.01745 0.01286 0.00006 -0.00204 0.02582
55 3S 1.25412 1.21883 -0.00311 -0.78736 4.41101
56 3PX 0.75690 0.47943 -0.00249 -0.64455 0.49255
57 3PY 0.00050 -0.00005 0.00973 -0.00055 0.00044
58 3PZ 0.04516 -0.07444 -0.00030 -0.03981 -0.04710
59 4XX 0.60609 0.28546 -0.00239 -0.54052 -1.35862
60 4YY -0.41043 -0.31722 0.00128 0.27619 -1.66731
61 4ZZ -0.40940 -0.27065 0.00131 0.29245 -1.69206
62 4XY 0.00074 -0.00012 -0.03301 -0.00054 0.00029
63 4XZ 0.02696 0.00672 -0.00056 -0.10974 -0.01775
64 4YZ -0.00011 0.00014 -0.10734 0.00055 -0.00012
65 5 F 1S -0.00001 -0.00762 -0.00916 0.02078 0.12876
66 2S -0.00148 -0.90846 0.69827 -0.49950 0.39331
67 2PX -0.04752 -0.00011 0.00013 -0.00007 0.00000
68 2PY 0.00019 0.17760 -0.18596 0.13914 -0.07148
69 2PZ -0.00003 -0.08580 0.14984 -0.11013 0.06520
70 3S 0.00331 1.89627 -1.16770 0.68645 -1.46865
71 3PX 0.01416 0.00072 -0.00062 0.00033 0.00007
72 3PY -0.00102 -0.64109 0.69293 -0.50194 0.18855
73 3PZ 0.00036 0.31285 -0.60257 0.37342 -0.16472
74 4XX -0.00110 -0.42750 0.38168 -0.11900 0.43176
75 4YY 0.00067 0.22024 -0.28214 0.24549 0.53832
76 4ZZ -0.00003 -0.13455 -0.10850 0.02535 0.58221
77 4XY 0.05022 -0.00091 0.00071 -0.00034 -0.00018
78 4XZ -0.06062 0.00049 -0.00066 0.00031 -0.00003
79 4YZ -0.00032 -0.26538 0.68015 -0.42735 0.15317
76 77 78 79
V V V V
Eigenvalues -- 3.89093 4.08401 4.37811 4.90058
1 1 S 1S 0.00006 0.15168 0.00000 0.01592
2 2S -0.00014 -0.71991 -0.00006 0.11917
3 2PX 0.00001 0.00003 0.04402 0.00000
4 2PY -0.02584 0.00004 0.00005 0.00000
5 2PZ -0.00001 -0.06168 0.00001 -0.07645
6 3S 0.00279 6.21458 0.00004 1.06914
7 3PX -0.00031 -0.00020 -0.46789 -0.00010
8 3PY 0.41251 -0.00042 -0.00044 -0.00043
9 3PZ -0.00017 0.33443 -0.00007 0.58892
10 4S -0.00119 -0.42904 0.00003 -4.26050
11 4PX -0.00032 0.00009 -1.57791 -0.00012
12 4PY 0.48816 -0.00014 -0.00088 0.00036
13 4PZ 0.00031 -0.02566 -0.00012 1.91404
14 5XX -0.00124 -3.05271 -0.00020 -0.14918
15 5YY -0.00106 -2.82147 -0.00005 -0.31477
16 5ZZ -0.00078 -2.73755 -0.00006 -0.24924
17 5XY -0.00002 -0.00002 -0.00002 0.00024
18 5XZ 0.00018 0.00001 0.05325 0.00000
19 5YZ -0.23723 0.00032 0.00014 0.00016
20 2 F 1S -0.43502 0.00623 0.00006 -0.56463
21 2S -1.13612 -0.14263 0.00043 -2.22036
22 2PX 0.00007 0.00003 0.02924 0.00027
23 2PY -0.15470 -0.02043 0.00010 -0.21684
24 2PZ -0.11445 -0.01997 0.00005 -0.08426
25 3S 5.00384 0.11271 -0.00102 8.37834
26 3PX -0.00028 -0.00021 0.04195 -0.00123
27 3PY 0.42138 0.18832 -0.00027 1.01658
28 3PZ 0.36613 0.15020 -0.00018 0.43056
29 4XX -1.84921 -0.08303 0.00018 -2.37953
30 4YY -1.61465 0.18210 0.00018 -2.08573
31 4ZZ -1.71419 0.08110 0.00035 -2.26366
32 4XY -0.00021 -0.00031 -0.07721 -0.00041
33 4XZ -0.00012 -0.00023 -0.03492 -0.00021
34 4YZ 0.17377 0.21658 -0.00018 0.12436
35 3 F 1S -0.00007 0.02178 -0.50782 -0.18379
36 2S -0.00020 -0.15417 -1.63074 -0.71113
37 2PX 0.00008 0.05912 0.20667 0.01729
38 2PY -0.04643 0.00006 0.00015 -0.00005
39 2PZ 0.00000 -0.00951 -0.03221 0.01622
40 3S 0.00088 0.01677 6.59692 2.93241
41 3PX -0.00022 -0.25397 -0.69044 -0.34048
42 3PY 0.08404 -0.00020 -0.00049 -0.00004
43 3PZ 0.00002 0.02454 0.09382 -0.14245
44 4XX 0.00005 0.40996 -1.88997 -0.68116
45 4YY -0.00057 -0.04904 -2.10447 -0.75904
46 4ZZ -0.00025 -0.04345 -2.10134 -0.68838
47 4XY -0.10501 0.00037 0.00018 -0.00003
48 4XZ 0.00006 -0.03406 -0.02581 -0.02390
49 4YZ -0.12674 0.00002 -0.00001 -0.00005
50 4 F 1S -0.00015 0.02175 0.50770 -0.18373
51 2S -0.00077 -0.15424 1.63024 -0.71093
52 2PX -0.00008 -0.05918 0.20659 -0.01730
53 2PY -0.04643 -0.00001 0.00012 0.00018
54 2PZ 0.00006 -0.00952 0.03222 0.01623
55 3S 0.00234 0.01714 -6.59517 2.93143
56 3PX 0.00052 0.25385 -0.69016 0.34048
57 3PY 0.08400 0.00008 -0.00036 -0.00055
58 3PZ -0.00029 0.02454 -0.09382 -0.14246
59 4XX -0.00045 0.40967 1.88963 -0.68090
60 4YY -0.00059 -0.04916 2.10392 -0.75877
61 4ZZ -0.00060 -0.04356 2.10077 -0.68813
62 4XY 0.10499 0.00019 -0.00015 -0.00039
63 4XZ -0.00011 0.03406 -0.02582 0.02386
64 4YZ -0.12670 0.00009 0.00003 0.00037
65 5 F 1S 0.43478 0.00592 0.00005 -0.56498
66 2S 1.13557 -0.14348 0.00002 -2.22172
67 2PX 0.00008 -0.00002 0.02932 -0.00026
68 2PY -0.15458 0.02041 0.00003 0.21688
69 2PZ 0.11458 -0.01997 -0.00001 -0.08445
70 3S -5.00107 0.11639 -0.00052 8.38356
71 3PX -0.00030 0.00020 0.04167 0.00120
72 3PY 0.42098 -0.18880 -0.00003 -1.01684
73 3PZ -0.36652 0.15081 0.00004 0.43154
74 4XX 1.84816 -0.08435 0.00021 -2.38113
75 4YY 1.61403 0.18091 0.00025 -2.08706
76 4ZZ 1.71312 0.08029 0.00013 -2.26482
77 4XY 0.00022 -0.00032 0.07729 -0.00037
78 4XZ -0.00013 0.00023 -0.03510 0.00019
79 4YZ 0.17395 -0.21695 -0.00010 -0.12469
Density Matrix:
1 2 3 4 5
1 1 S 1S 2.15546
2 2S -0.60594 2.37230
3 2PX 0.00000 -0.00001 2.03589
4 2PY 0.00000 0.00000 0.00001 2.02696
5 2PZ -0.01185 0.05641 0.00000 0.00000 2.06654
6 3S 0.06192 -0.51778 0.00002 0.00000 -0.12891
7 3PX -0.00001 0.00002 -0.12100 -0.00002 0.00001
8 3PY 0.00000 0.00000 -0.00002 -0.09535 -0.00002
9 3PZ 0.03342 -0.15648 0.00001 -0.00002 -0.20720
10 4S 0.05094 -0.21311 0.00002 0.00000 -0.15615
11 4PX 0.00000 0.00000 -0.00989 0.00001 -0.00001
12 4PY 0.00000 -0.00001 0.00000 -0.02767 -0.00002
13 4PZ 0.01504 -0.06487 0.00000 -0.00001 -0.05533
14 5XX 0.01733 0.00606 -0.00001 0.00000 0.01551
15 5YY 0.02359 -0.02291 0.00000 0.00000 0.00200
16 5ZZ 0.02451 -0.02774 0.00000 0.00000 0.00174
17 5XY 0.00000 0.00001 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00460 -0.00001 0.00000
19 5YZ 0.00000 0.00000 -0.00001 0.01806 -0.00001
20 2 F 1S 0.00153 -0.00592 0.00000 -0.00450 -0.00777
21 2S -0.00453 0.01639 -0.00002 0.01402 0.01003
22 2PX -0.00001 0.00006 -0.02159 -0.00011 -0.00012
23 2PY 0.01294 -0.05592 -0.00008 0.07282 0.09727
24 2PZ 0.00292 -0.00673 -0.00008 0.10200 0.06354
25 3S -0.00928 0.04695 0.00001 -0.01449 0.03118
26 3PX -0.00001 0.00004 -0.01359 -0.00007 -0.00009
27 3PY 0.00819 -0.03196 -0.00005 0.04647 0.07016
28 3PZ -0.00051 0.00872 -0.00005 0.06599 0.04800
29 4XX -0.00080 0.00255 0.00001 0.00077 -0.00411
30 4YY 0.00090 -0.00541 -0.00001 0.00512 0.00620
31 4ZZ 0.00052 -0.00371 -0.00001 0.00777 -0.00475
32 4XY 0.00000 0.00001 -0.00351 -0.00001 -0.00001
33 4XZ 0.00000 0.00001 -0.00283 -0.00001 -0.00001
34 4YZ 0.00110 -0.00547 -0.00001 0.00746 0.00528
35 3 F 1S 0.00275 -0.01156 0.00458 0.00000 -0.00615
36 2S -0.00441 0.01819 -0.00843 0.00000 0.00633
37 2PX -0.00373 0.00920 0.13128 0.00012 -0.05391
38 2PY 0.00000 0.00001 0.00010 -0.03865 -0.00002
39 2PZ -0.00736 0.03651 -0.01732 -0.00001 -0.00340
40 3S -0.01940 0.08805 0.00284 0.00000 0.04842
41 3PX 0.00087 -0.01228 0.09099 0.00008 -0.04792
42 3PY 0.00000 -0.00001 0.00007 -0.02486 -0.00002
43 3PZ -0.00655 0.03173 -0.01196 -0.00001 0.00156
44 4XX 0.00271 -0.01237 -0.01208 -0.00001 -0.00135
45 4YY 0.00081 -0.00352 0.00190 0.00001 -0.00375
46 4ZZ 0.00105 -0.00464 0.00195 0.00000 -0.00415
47 4XY 0.00000 -0.00001 -0.00001 0.00359 0.00000
48 4XZ -0.00033 0.00160 0.00093 0.00000 0.00428
49 4YZ 0.00000 0.00000 0.00000 -0.00054 0.00000
50 4 F 1S 0.00275 -0.01156 -0.00457 0.00000 -0.00615
51 2S -0.00441 0.01819 0.00841 0.00000 0.00633
52 2PX 0.00373 -0.00918 0.13125 0.00011 0.05392
53 2PY 0.00000 0.00001 0.00007 -0.03865 0.00000
54 2PZ -0.00736 0.03651 0.01731 0.00000 -0.00339
55 3S -0.01939 0.08804 -0.00285 0.00001 0.04841
56 3PX -0.00087 0.01229 0.09097 0.00009 0.04793
57 3PY 0.00000 0.00003 0.00004 -0.02485 0.00000
58 3PZ -0.00655 0.03172 0.01195 -0.00001 0.00156
59 4XX 0.00271 -0.01236 0.01208 0.00001 -0.00135
60 4YY 0.00081 -0.00352 -0.00190 -0.00001 -0.00375
61 4ZZ 0.00105 -0.00464 -0.00195 0.00000 -0.00415
62 4XY 0.00000 0.00000 0.00001 -0.00359 0.00000
63 4XZ 0.00033 -0.00160 0.00093 0.00000 -0.00427
64 4YZ 0.00000 0.00000 0.00000 -0.00054 0.00000
65 5 F 1S 0.00153 -0.00591 0.00000 0.00451 -0.00778
66 2S -0.00453 0.01637 0.00002 -0.01405 0.01007
67 2PX 0.00001 -0.00006 -0.02161 -0.00011 0.00011
68 2PY -0.01295 0.05597 -0.00008 0.07270 -0.09730
69 2PZ 0.00294 -0.00680 0.00008 -0.10205 0.06365
70 3S -0.00928 0.04695 -0.00003 0.01447 0.03118
71 3PX 0.00001 -0.00004 -0.01359 -0.00007 0.00008
72 3PY -0.00819 0.03199 -0.00005 0.04638 -0.07016
73 3PZ -0.00050 0.00868 0.00005 -0.06601 0.04807
74 4XX -0.00080 0.00255 0.00000 -0.00077 -0.00411
75 4YY 0.00090 -0.00541 0.00001 -0.00510 0.00621
76 4ZZ 0.00053 -0.00372 0.00001 -0.00779 -0.00474
77 4XY 0.00000 0.00001 0.00351 0.00001 -0.00001
78 4XZ 0.00000 -0.00001 -0.00283 -0.00001 0.00001
79 4YZ -0.00110 0.00547 -0.00001 0.00745 -0.00529
6 7 8 9 10
6 3S 1.56649
7 3PX -0.00006 0.47095
8 3PY -0.00001 0.00005 0.39892
9 3PZ 0.35056 -0.00002 0.00006 0.70429
10 4S 0.45093 -0.00005 0.00001 0.38643 0.33818
11 4PX 0.00000 0.00166 -0.00001 0.00002 0.00002
12 4PY 0.00002 0.00000 0.04098 0.00005 0.00004
13 4PZ 0.15041 0.00000 0.00004 0.13059 0.07015
14 5XX -0.07962 0.00002 -0.00001 -0.03523 -0.06175
15 5YY -0.01256 -0.00001 -0.00002 -0.00041 -0.00627
16 5ZZ -0.00894 -0.00001 0.00002 -0.01117 0.02555
17 5XY -0.00004 0.00001 0.00001 0.00000 0.00001
18 5XZ 0.00000 -0.02272 0.00004 0.00001 0.00000
19 5YZ 0.00000 0.00004 -0.06603 0.00004 0.00003
20 2 F 1S 0.03072 0.00000 -0.00039 0.00879 0.00821
21 2S -0.07223 0.00003 -0.01362 -0.01785 -0.01917
22 2PX -0.00011 0.04888 0.00029 0.00031 -0.00003
23 2PY 0.13439 0.00021 -0.18717 -0.25214 -0.02414
24 2PZ 0.03260 0.00021 -0.26123 -0.17086 -0.15649
25 3S -0.16151 -0.00006 0.07763 -0.01503 -0.06680
26 3PX -0.00005 0.02716 0.00017 0.00021 -0.00001
27 3PY 0.06501 0.00011 -0.10402 -0.16293 -0.02119
28 3PZ -0.01723 0.00012 -0.15433 -0.12112 -0.12378
29 4XX -0.00374 -0.00001 -0.00443 0.00158 0.00281
30 4YY 0.01106 0.00002 -0.01159 -0.01763 0.00100
31 4ZZ 0.00956 0.00002 -0.01640 0.00204 0.00083
32 4XY -0.00002 0.00501 0.00002 0.00002 0.00000
33 4XZ -0.00002 0.00408 0.00002 0.00001 0.00000
34 4YZ 0.01060 0.00001 -0.01301 -0.01215 -0.00582
35 3 F 1S 0.04045 0.00086 0.00000 0.01592 0.01493
36 2S -0.07344 0.00161 0.00000 -0.02115 -0.02284
37 2PX -0.03143 -0.34461 -0.00031 0.15637 0.15727
38 2PY -0.00006 -0.00028 0.09918 0.00006 0.00017
39 2PZ -0.07995 0.04145 0.00002 -0.00203 -0.12859
40 3S -0.24375 -0.05752 -0.00004 -0.11524 -0.11666
41 3PX 0.03326 -0.21681 -0.00020 0.13480 0.13673
42 3PY -0.00001 -0.00017 0.06270 0.00005 0.00014
43 3PZ -0.07085 0.02700 0.00001 -0.01493 -0.09919
44 4XX 0.02393 0.02673 0.00003 0.00037 0.00237
45 4YY 0.00893 -0.00023 -0.00001 0.00765 0.00671
46 4ZZ 0.01135 -0.00036 0.00000 0.00873 0.00916
47 4XY 0.00001 0.00002 -0.00547 -0.00001 -0.00001
48 4XZ -0.00378 -0.00209 0.00000 -0.00712 -0.00026
49 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000
50 4 F 1S 0.04044 -0.00086 0.00000 0.01591 0.01493
51 2S -0.07344 -0.00158 0.00002 -0.02115 -0.02284
52 2PX 0.03137 -0.34455 -0.00030 -0.15640 -0.15725
53 2PY 0.00000 -0.00017 0.09916 -0.00001 -0.00015
54 2PZ -0.07994 -0.04143 0.00001 -0.00204 -0.12860
55 3S -0.24369 0.05752 0.00002 -0.11520 -0.11662
56 3PX -0.03328 -0.21680 -0.00021 -0.13483 -0.13672
57 3PY -0.00004 -0.00010 0.06269 -0.00001 -0.00012
58 3PZ -0.07084 -0.02698 0.00001 -0.01494 -0.09920
59 4XX 0.02392 -0.02673 -0.00002 0.00036 0.00237
60 4YY 0.00893 0.00023 0.00001 0.00765 0.00671
61 4ZZ 0.01135 0.00036 0.00000 0.00873 0.00915
62 4XY 0.00000 -0.00001 0.00547 0.00000 -0.00001
63 4XZ 0.00378 -0.00209 0.00000 0.00711 0.00026
64 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000
65 5 F 1S 0.03072 0.00000 0.00037 0.00880 0.00821
66 2S -0.07223 -0.00001 0.01367 -0.01790 -0.01917
67 2PX 0.00010 0.04891 0.00027 -0.00028 0.00007
68 2PY -0.13449 0.00021 -0.18684 0.25218 0.02413
69 2PZ 0.03275 -0.00020 0.26133 -0.17113 -0.15647
70 3S -0.16158 0.00009 -0.07761 -0.01496 -0.06678
71 3PX 0.00004 0.02715 0.00016 -0.00019 0.00004
72 3PY -0.06508 0.00010 -0.10379 0.16288 0.02115
73 3PZ -0.01718 -0.00011 0.15435 -0.12126 -0.12377
74 4XX -0.00374 0.00000 0.00443 0.00158 0.00281
75 4YY 0.01106 -0.00002 0.01156 -0.01764 0.00100
76 4ZZ 0.00957 -0.00002 0.01642 0.00202 0.00082
77 4XY -0.00002 -0.00501 -0.00002 0.00002 0.00000
78 4XZ 0.00001 0.00408 0.00002 -0.00001 0.00000
79 4YZ -0.01061 0.00001 -0.01301 0.01218 0.00582
11 12 13 14 15
11 4PX 0.03240
12 4PY -0.00001 0.05426
13 4PZ 0.00000 -0.00001 0.05351
14 5XX -0.00001 0.00000 -0.02670 0.05181
15 5YY 0.00001 0.00001 0.01499 -0.02203 0.02326
16 5ZZ 0.00001 -0.00001 -0.00293 -0.01752 -0.00124
17 5XY -0.00001 0.00000 -0.00005 0.00003 -0.00002
18 5XZ 0.00616 -0.00002 0.00000 0.00000 0.00000
19 5YZ -0.00001 0.01397 -0.00002 0.00001 0.00000
20 2 F 1S 0.00000 -0.00659 -0.00065 0.00470 -0.00506
21 2S 0.00001 0.01492 0.00427 -0.01217 0.01251
22 2PX 0.08565 0.00003 0.00008 0.00012 -0.00007
23 2PY 0.00001 0.08157 -0.01725 -0.04640 -0.00935
24 2PZ 0.00007 -0.04545 0.02961 -0.03052 0.07694
25 3S -0.00002 0.03669 0.00976 -0.00011 0.01897
26 3PX 0.05276 0.00001 0.00006 0.00008 -0.00005
27 3PY 0.00000 0.05807 -0.00993 -0.02975 -0.00648
28 3PZ 0.00005 -0.02588 0.01882 -0.01673 0.05478
29 4XX 0.00000 -0.00231 -0.00202 0.00079 -0.00118
30 4YY 0.00000 0.00425 -0.00216 -0.00319 -0.00189
31 4ZZ 0.00001 -0.00326 0.00323 -0.00301 0.00349
32 4XY 0.00126 0.00000 0.00000 0.00001 0.00000
33 4XZ 0.00188 0.00000 0.00000 0.00001 -0.00001
34 4YZ 0.00000 0.00109 0.00128 -0.00219 0.00261
35 3 F 1S 0.00118 0.00001 0.00576 -0.01216 0.00443
36 2S -0.00348 -0.00001 -0.01173 0.03087 -0.01152
37 2PX 0.02774 -0.00005 0.06735 -0.12664 0.05692
38 2PY -0.00002 0.11602 -0.00001 -0.00015 0.00012
39 2PZ 0.08646 0.00003 0.06632 0.01997 -0.00233
40 3S -0.02549 -0.00004 -0.02447 0.03885 -0.00230
41 3PX 0.02424 -0.00003 0.05273 -0.09301 0.03841
42 3PY -0.00002 0.07885 0.00000 -0.00012 0.00009
43 3PZ 0.06088 0.00002 0.04343 0.01539 -0.00198
44 4XX -0.00070 0.00000 -0.00230 0.00637 -0.00419
45 4YY 0.00280 0.00000 0.00096 -0.00064 -0.00025
46 4ZZ 0.00265 0.00000 0.00094 -0.00092 -0.00123
47 4XY 0.00000 -0.00437 0.00000 0.00001 -0.00001
48 4XZ -0.00276 0.00000 -0.00391 0.00006 -0.00005
49 4YZ 0.00000 0.00088 0.00000 0.00000 0.00000
50 4 F 1S -0.00118 0.00000 0.00576 -0.01216 0.00442
51 2S 0.00347 0.00001 -0.01173 0.03086 -0.01151
52 2PX 0.02767 -0.00004 -0.06737 0.12664 -0.05691
53 2PY 0.00000 0.11606 0.00000 0.00012 -0.00007
54 2PZ -0.08648 -0.00004 0.06636 0.01997 -0.00233
55 3S 0.02547 0.00001 -0.02446 0.03883 -0.00229
56 3PX 0.02420 -0.00002 -0.05274 0.09301 -0.03841
57 3PY 0.00000 0.07889 0.00001 0.00009 -0.00005
58 3PZ -0.06090 -0.00002 0.04346 0.01539 -0.00198
59 4XX 0.00070 0.00000 -0.00231 0.00637 -0.00419
60 4YY -0.00280 0.00000 0.00096 -0.00064 -0.00026
61 4ZZ -0.00265 0.00000 0.00094 -0.00092 -0.00124
62 4XY 0.00000 0.00437 0.00000 0.00001 -0.00001
63 4XZ -0.00276 0.00000 0.00391 -0.00006 0.00005
64 4YZ 0.00000 0.00088 0.00000 0.00000 0.00000
65 5 F 1S 0.00000 0.00659 -0.00066 0.00471 -0.00505
66 2S 0.00000 -0.01492 0.00428 -0.01219 0.01250
67 2PX 0.08556 0.00002 -0.00008 -0.00012 0.00008
68 2PY -0.00001 0.08157 0.01711 0.04641 0.00951
69 2PZ -0.00006 0.04534 0.02955 -0.03057 0.07695
70 3S 0.00001 -0.03670 0.00979 -0.00011 0.01896
71 3PX 0.05269 0.00000 -0.00005 -0.00008 0.00006
72 3PY -0.00001 0.05806 0.00983 0.02976 0.00660
73 3PZ -0.00004 0.02580 0.01877 -0.01676 0.05478
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77 4XY 0.00044 -0.00197 0.00520 0.00015 0.00002
78 4XZ 0.00000 0.00385 -0.00031 -0.00003 0.00009
79 4YZ -0.00041 0.00233 -0.00207 0.00014 0.00012
46 47 48 49 50
46 4ZZ 0.00081
47 4XY 0.00000 0.00148
48 4XZ -0.00044 0.00000 0.00144
49 4YZ 0.00000 -0.00010 0.00000 0.00005
50 4 F 1S 0.00112 0.00000 -0.00004 0.00000 2.08620
51 2S -0.00094 0.00000 0.00130 0.00000 -0.21335
52 2PX -0.00038 0.00000 0.00167 0.00000 0.02081
53 2PY 0.00000 0.00262 0.00000 -0.00028 0.00000
54 2PZ -0.01432 0.00000 0.00356 0.00000 0.00196
55 3S -0.00154 0.00000 -0.00245 0.00000 -0.23315
56 3PX -0.00068 0.00000 0.00072 0.00000 0.00866
57 3PY 0.00000 0.00271 0.00000 -0.00018 0.00000
58 3PZ -0.01050 0.00000 0.00329 0.00000 0.00042
59 4XX 0.00008 0.00000 0.00063 0.00000 -0.02586
60 4YY -0.00012 0.00000 0.00042 0.00000 -0.01900
61 4ZZ -0.00001 0.00000 0.00046 0.00000 -0.01862
62 4XY 0.00000 0.00027 0.00000 0.00004 0.00000
63 4XZ -0.00046 0.00000 0.00028 0.00000 -0.00004
64 4YZ 0.00000 -0.00004 0.00000 -0.00002 0.00000
65 5 F 1S -0.00027 -0.00057 0.00039 0.00042 -0.00046
66 2S 0.00026 0.00167 -0.00096 -0.00067 0.00023
67 2PX 0.00287 -0.00446 0.00392 -0.00389 -0.01285
68 2PY -0.00135 0.00048 -0.00010 0.00125 -0.00433
69 2PZ -0.00832 0.00153 0.00069 0.00095 -0.00188
70 3S -0.00161 0.00345 -0.00261 -0.00105 -0.00002
71 3PX 0.00129 -0.00390 0.00375 -0.00264 -0.00864
72 3PY -0.00078 0.00002 0.00051 0.00090 -0.00291
73 3PZ -0.00629 0.00162 0.00034 0.00056 -0.00231
74 4XX 0.00017 -0.00023 0.00023 0.00003 -0.00116
75 4YY 0.00030 0.00008 0.00005 -0.00008 0.00015
76 4ZZ -0.00012 0.00009 -0.00003 0.00005 -0.00011
77 4XY 0.00012 0.00033 -0.00046 0.00012 0.00050
78 4XZ 0.00003 -0.00042 0.00013 -0.00009 -0.00050
79 4YZ 0.00024 -0.00006 0.00003 0.00002 -0.00022
51 52 53 54 55
51 2S 0.55556
52 2PX -0.04231 0.68554
53 2PY -0.00001 0.00001 0.83964
54 2PZ 0.00607 0.00401 -0.00004 0.86046
55 3S 0.57833 -0.06585 0.00002 -0.03029 0.65785
56 3PX -0.01978 0.47103 0.00001 -0.00201 -0.02115
57 3PY 0.00000 -0.00001 0.59992 -0.00002 0.00003
58 3PZ 0.00648 0.00588 -0.00002 0.61746 -0.01778
59 4XX 0.02041 0.03940 0.00000 0.00151 0.01398
60 4YY 0.00592 -0.00514 0.00002 0.00487 0.00205
61 4ZZ 0.00528 -0.00568 0.00000 0.00739 0.00052
62 4XY 0.00001 0.00001 0.03381 0.00000 0.00001
63 4XZ 0.00069 -0.00067 0.00000 0.03303 -0.00218
64 4YZ 0.00000 0.00000 0.00381 0.00001 0.00000
65 5 F 1S 0.00095 0.00539 0.01139 -0.01078 -0.00128
66 2S -0.00183 -0.02003 -0.02632 0.01850 0.00587
67 2PX 0.02615 0.06833 0.05625 -0.03346 0.06766
68 2PY 0.01222 0.07485 0.02744 -0.05339 0.00875
69 2PZ -0.00869 -0.02503 -0.06702 0.01598 0.04540
70 3S -0.00156 -0.00181 -0.06457 0.07291 0.02324
71 3PX 0.01899 0.04729 0.02106 0.00268 0.04165
72 3PY 0.00840 0.05282 0.02405 -0.05248 0.00331
73 3PZ -0.00449 -0.01135 -0.05845 0.01836 0.03834
74 4XX 0.00213 0.00093 0.00592 -0.00716 0.00104
75 4YY -0.00062 -0.00427 -0.00374 0.00188 -0.00161
76 4ZZ -0.00033 -0.00533 -0.00341 -0.00130 0.00001
77 4XY -0.00177 0.00132 0.00201 -0.00650 -0.00210
78 4XZ 0.00131 -0.00073 -0.00464 -0.00003 0.00250
79 4YZ 0.00113 0.00080 0.00307 -0.00281 -0.00045
56 57 58 59 60
56 3PX 0.32816
57 3PY 0.00000 0.42964
58 3PZ 0.00157 -0.00001 0.44392
59 4XX 0.02585 0.00000 0.00130 0.00421
60 4YY -0.00444 0.00002 0.00339 0.00051 0.00064
61 4ZZ -0.00502 0.00000 0.00526 0.00058 0.00066
62 4XY 0.00000 0.02440 0.00000 0.00000 0.00000
63 4XZ -0.00097 0.00000 0.02376 0.00029 0.00030
64 4YZ 0.00000 0.00257 0.00001 0.00000 0.00000
65 5 F 1S 0.00315 0.00780 -0.00795 0.00069 -0.00050
66 2S -0.01260 -0.01882 0.01386 -0.00253 0.00044
67 2PX 0.06349 0.02655 -0.01142 0.00684 -0.00512
68 2PY 0.05522 0.01555 -0.04125 0.00319 0.00199
69 2PZ -0.00670 -0.05589 0.01224 -0.00583 -0.00275
70 3S 0.00498 -0.04338 0.05247 -0.00402 -0.00059
71 3PX 0.04267 0.00519 0.01073 0.00527 -0.00289
72 3PY 0.03807 0.01393 -0.03946 0.00279 0.00152
73 3PZ 0.00125 -0.04658 0.01385 -0.00446 -0.00217
74 4XX 0.00051 0.00401 -0.00501 0.00024 0.00013
75 4YY -0.00349 -0.00254 0.00161 -0.00004 -0.00005
76 4ZZ -0.00385 -0.00299 -0.00106 -0.00025 0.00007
77 4XY 0.00045 0.00199 -0.00522 -0.00015 -0.00002
78 4XZ -0.00001 -0.00387 0.00031 0.00003 -0.00009
79 4YZ 0.00041 0.00232 -0.00207 0.00014 0.00012
61 62 63 64 65
61 4ZZ 0.00081
62 4XY 0.00000 0.00148
63 4XZ 0.00044 0.00000 0.00144
64 4YZ 0.00000 0.00010 0.00000 0.00005
65 5 F 1S -0.00028 0.00057 -0.00039 0.00042 2.08581
66 2S 0.00027 -0.00167 0.00096 -0.00067 -0.21680
67 2PX -0.00286 -0.00445 0.00392 0.00390 0.00003
68 2PY -0.00136 -0.00049 0.00011 0.00126 -0.02177
69 2PZ -0.00831 -0.00153 -0.00069 0.00095 0.01714
70 3S -0.00161 -0.00344 0.00261 -0.00105 -0.22543
71 3PX -0.00128 -0.00389 0.00375 0.00264 0.00002
72 3PY -0.00079 -0.00003 -0.00050 0.00091 -0.01079
73 3PZ -0.00629 -0.00162 -0.00034 0.00056 0.00738
74 4XX 0.00017 0.00022 -0.00023 0.00003 -0.01941
75 4YY 0.00030 -0.00008 -0.00005 -0.00008 -0.02513
76 4ZZ -0.00012 -0.00009 0.00003 0.00005 -0.02334
77 4XY -0.00012 0.00033 -0.00046 -0.00012 0.00001
78 4XZ -0.00003 -0.00042 0.00013 0.00009 0.00000
79 4YZ 0.00024 0.00006 -0.00003 0.00002 0.00446
66 67 68 69 70
66 2S 0.57232
67 2PX -0.00006 0.89369
68 2PY 0.04024 0.00020 0.72864
69 2PZ -0.03367 -0.00014 0.10019 0.77292
70 3S 0.57361 -0.00015 0.09150 -0.07049 0.61983
71 3PX -0.00003 0.61002 0.00016 -0.00011 -0.00008
72 3PY 0.02103 0.00017 0.47861 0.09012 0.04684
73 3PZ -0.01673 -0.00012 0.09102 0.52404 -0.03005
74 4XX 0.00663 0.00006 0.00358 -0.00427 0.00407
75 4YY 0.01902 -0.00002 -0.04214 -0.01118 0.01363
76 4ZZ 0.01495 -0.00001 0.01013 0.03576 0.01079
77 4XY -0.00002 -0.02997 0.00003 0.00001 -0.00001
78 4XZ 0.00001 0.02460 0.00001 0.00003 0.00001
79 4YZ -0.00920 0.00001 0.01506 -0.02307 -0.00696
71 72 73 74 75
71 3PX 0.41881
72 3PY 0.00013 0.31670
73 3PZ -0.00009 0.07452 0.35889
74 4XX 0.00004 0.00274 -0.00337 0.00061
75 4YY -0.00001 -0.02770 -0.00936 0.00035 0.00380
76 4ZZ -0.00001 0.00802 0.02376 0.00032 0.00012
77 4XY -0.02106 0.00002 0.00001 0.00000 0.00000
78 4XZ 0.01712 0.00001 0.00002 0.00000 0.00000
79 4YZ 0.00001 0.00914 -0.01516 0.00015 -0.00109
76 77 78 79
76 4ZZ 0.00265
77 4XY 0.00000 0.00122
78 4XZ 0.00000 -0.00093 0.00080
79 4YZ -0.00124 0.00000 0.00000 0.00144
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.15546
2 2S -0.15920 2.37230
3 2PX 0.00000 0.00000 2.03589
4 2PY 0.00000 0.00000 0.00000 2.02696
5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06654
6 3S 0.00063 -0.16715 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 -0.03757 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -0.02961 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06434
10 4S 0.00165 -0.05308 0.00000 0.00000 0.00000
11 4PX 0.00000 0.00000 -0.00069 0.00000 0.00000
12 4PY 0.00000 0.00000 0.00000 -0.00193 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00385
14 5XX 0.00004 0.00095 0.00000 0.00000 0.00000
15 5YY 0.00006 -0.00358 0.00000 0.00000 0.00000
16 5ZZ 0.00006 -0.00434 0.00000 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
21 2S 0.00000 0.00001 0.00000 -0.00001 -0.00001
22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 2PY 0.00000 -0.00005 0.00000 -0.00009 -0.00012
24 2PZ 0.00000 -0.00001 0.00000 -0.00012 -0.00005
25 3S -0.00003 0.00138 0.00000 0.00026 -0.00046
26 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000
27 3PY 0.00007 -0.00229 0.00000 -0.00148 -0.00255
28 3PZ 0.00000 0.00051 0.00000 -0.00240 -0.00079
29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YY 0.00000 -0.00010 0.00000 -0.00008 -0.00011
31 4ZZ 0.00000 -0.00005 0.00000 -0.00011 0.00003
32 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000
33 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000
34 4YZ 0.00000 -0.00013 0.00000 -0.00018 -0.00009
35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 2PX 0.00000 -0.00001 -0.00016 0.00000 -0.00001
38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 3S -0.00004 0.00195 0.00005 0.00000 -0.00007
41 3PX -0.00001 0.00089 -0.00467 0.00000 -0.00022
42 3PY 0.00000 0.00000 0.00000 -0.00024 0.00000
43 3PZ 0.00000 0.00017 -0.00005 0.00000 0.00001
44 4XX 0.00000 -0.00024 -0.00030 0.00000 0.00000
45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000
48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002
49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
51 2S 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PX 0.00000 -0.00001 -0.00016 0.00000 -0.00001
53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 3S -0.00004 0.00195 0.00005 0.00000 -0.00007
56 3PX -0.00001 0.00089 -0.00466 0.00000 -0.00022
57 3PY 0.00000 0.00000 0.00000 -0.00024 0.00000
58 3PZ 0.00000 0.00017 -0.00005 0.00000 0.00001
59 4XX 0.00000 -0.00024 -0.00030 0.00000 0.00000
60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000
63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002
64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
66 2S 0.00000 0.00001 0.00000 -0.00001 -0.00001
67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 2PY 0.00000 -0.00005 0.00000 -0.00010 -0.00012
69 2PZ 0.00000 -0.00001 0.00000 -0.00012 -0.00005
70 3S -0.00003 0.00138 0.00000 0.00026 -0.00046
71 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000
72 3PY 0.00007 -0.00230 0.00000 -0.00148 -0.00255
73 3PZ 0.00000 0.00051 0.00000 -0.00240 -0.00079
74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4YY 0.00000 -0.00010 0.00000 -0.00008 -0.00011
76 4ZZ 0.00000 -0.00005 0.00000 -0.00011 0.00003
77 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000
78 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000
79 4YZ 0.00000 -0.00014 0.00000 -0.00018 -0.00010
6 7 8 9 10
6 3S 1.56649
7 3PX 0.00000 0.47095
8 3PY 0.00000 0.00000 0.39892
9 3PZ 0.00000 0.00000 0.00000 0.70429
10 4S 0.37351 0.00000 0.00000 0.00000 0.33818
11 4PX 0.00000 0.00105 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 0.02596 0.00000 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.08272 0.00000
14 5XX -0.05810 0.00000 0.00000 0.00000 -0.03687
15 5YY -0.00916 0.00000 0.00000 0.00000 -0.00374
16 5ZZ -0.00652 0.00000 0.00000 0.00000 0.01526
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 F 1S 0.00027 0.00000 0.00001 -0.00012 0.00022
21 2S -0.00500 0.00000 0.00153 0.00163 -0.00305
22 2PX 0.00000 0.00151 0.00000 0.00000 0.00000
23 2PY 0.00759 0.00000 0.01257 0.02002 -0.00127
24 2PZ 0.00149 0.00000 0.02074 0.00573 -0.00666
25 3S -0.03449 0.00000 -0.01921 0.00302 -0.02398
26 3PX 0.00000 0.00480 0.00000 0.00000 0.00000
27 3PY 0.01868 0.00000 0.01894 0.04738 -0.00525
28 3PZ -0.00401 0.00000 0.04488 0.00715 -0.02487
29 4XX -0.00032 0.00000 0.00055 -0.00016 0.00061
30 4YY 0.00200 0.00000 0.00205 0.00418 0.00025
31 4ZZ 0.00141 0.00000 0.00385 -0.00020 0.00020
32 4XY 0.00000 0.00050 0.00000 0.00000 0.00000
33 4XZ 0.00000 0.00033 0.00000 0.00000 0.00000
34 4YZ 0.00141 0.00000 0.00202 0.00111 -0.00029
35 3 F 1S 0.00026 0.00001 0.00000 -0.00002 0.00036
36 2S -0.00397 0.00019 0.00000 0.00018 -0.00329
37 2PX 0.00186 0.03842 0.00000 0.00157 -0.01008
38 2PY 0.00000 0.00000 0.00235 0.00000 0.00000
39 2PZ -0.00035 0.00042 0.00000 -0.00005 -0.00061
40 3S -0.04453 -0.01621 0.00000 0.00241 -0.03866
41 3PX -0.01103 0.08640 0.00000 0.00549 -0.04213
42 3PY 0.00000 0.00000 0.00937 0.00000 0.00000
43 3PZ -0.00175 0.00110 0.00000 -0.00219 -0.00227
44 4XX 0.00498 0.00882 0.00000 -0.00001 0.00061
45 4YY 0.00062 -0.00003 0.00000 -0.00008 0.00133
46 4ZZ 0.00079 -0.00005 0.00000 -0.00001 0.00182
47 4XY 0.00000 0.00000 0.00058 0.00000 0.00000
48 4XZ 0.00007 0.00007 0.00000 0.00074 0.00000
49 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000
50 4 F 1S 0.00026 0.00001 0.00000 -0.00002 0.00036
51 2S -0.00397 0.00019 0.00000 0.00018 -0.00329
52 2PX 0.00185 0.03840 0.00000 0.00157 -0.01007
53 2PY 0.00000 0.00000 0.00235 0.00000 0.00000
54 2PZ -0.00035 0.00042 0.00000 -0.00005 -0.00061
55 3S -0.04451 -0.01621 0.00000 0.00241 -0.03864
56 3PX -0.01104 0.08638 0.00000 0.00549 -0.04212
57 3PY 0.00000 0.00000 0.00936 0.00000 0.00000
58 3PZ -0.00175 0.00110 0.00000 -0.00219 -0.00227
59 4XX 0.00498 0.00881 0.00000 -0.00001 0.00061
60 4YY 0.00062 -0.00003 0.00000 -0.00008 0.00133
61 4ZZ 0.00079 -0.00005 0.00000 -0.00001 0.00181
62 4XY 0.00000 0.00000 0.00058 0.00000 0.00000
63 4XZ 0.00007 0.00007 0.00000 0.00073 0.00000
64 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000
65 5 F 1S 0.00027 0.00000 0.00001 -0.00012 0.00022
66 2S -0.00500 0.00000 0.00154 0.00163 -0.00305
67 2PX 0.00000 0.00151 0.00000 0.00000 0.00000
68 2PY 0.00760 0.00000 0.01254 0.02004 -0.00127
69 2PZ 0.00150 0.00000 0.02077 0.00576 -0.00667
70 3S -0.03453 0.00000 -0.01921 0.00301 -0.02398
71 3PX 0.00000 0.00480 0.00000 0.00000 0.00000
72 3PY 0.01870 0.00000 0.01886 0.04740 -0.00524
73 3PZ -0.00401 0.00000 0.04491 0.00719 -0.02490
74 4XX -0.00032 0.00000 0.00055 -0.00016 0.00061
75 4YY 0.00200 0.00000 0.00204 0.00418 0.00025
76 4ZZ 0.00142 0.00000 0.00386 -0.00019 0.00020
77 4XY 0.00000 0.00050 0.00000 0.00000 0.00000
78 4XZ 0.00000 0.00033 0.00000 0.00000 0.00000
79 4YZ 0.00141 0.00000 0.00202 0.00112 -0.00029
11 12 13 14 15
11 4PX 0.03240
12 4PY 0.00000 0.05426
13 4PZ 0.00000 0.00000 0.05351
14 5XX 0.00000 0.00000 0.00000 0.05181
15 5YY 0.00000 0.00000 0.00000 -0.00734 0.02326
16 5ZZ 0.00000 0.00000 0.00000 -0.00584 -0.00041
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 F 1S 0.00000 0.00028 0.00002 0.00000 -0.00004
21 2S 0.00000 -0.00348 -0.00081 -0.00009 0.00095
22 2PX 0.00561 0.00000 0.00000 0.00000 0.00000
23 2PY 0.00000 -0.00101 0.00109 -0.00039 -0.00057
24 2PZ 0.00000 0.00287 0.00043 -0.00021 0.00608
25 3S 0.00000 -0.01590 -0.00343 -0.00001 0.00389
26 3PX 0.01632 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 0.00058 0.00241 -0.00460 -0.00130
28 3PZ 0.00000 0.00628 0.00212 -0.00210 0.01645
29 4XX 0.00000 0.00070 0.00050 0.00003 -0.00009
30 4YY 0.00000 -0.00112 0.00062 -0.00017 -0.00026
31 4ZZ 0.00000 0.00110 -0.00065 -0.00012 0.00080
32 4XY 0.00010 0.00000 0.00000 0.00000 0.00000
33 4XZ 0.00012 0.00000 0.00000 0.00000 0.00000
34 4YZ 0.00000 -0.00001 0.00003 -0.00012 0.00050
35 3 F 1S 0.00006 0.00000 -0.00002 -0.00009 0.00000
36 2S -0.00099 0.00000 0.00025 0.00274 -0.00006
37 2PX -0.00190 0.00000 0.00064 0.01515 -0.00043
38 2PY 0.00000 0.00689 0.00000 0.00000 0.00000
39 2PZ 0.00082 0.00000 0.00389 0.00023 0.00000
40 3S -0.01373 0.00000 0.00098 0.00952 -0.00016
41 3PX -0.00522 0.00000 0.00196 0.03811 -0.00649
42 3PY 0.00000 0.02252 0.00000 0.00000 0.00000
43 3PZ 0.00227 0.00000 0.01228 0.00068 -0.00002
44 4XX -0.00026 0.00000 0.00008 0.00231 -0.00026
45 4YY 0.00104 0.00000 -0.00003 -0.00006 -0.00001
46 4ZZ 0.00099 0.00000 -0.00002 -0.00008 -0.00001
47 4XY 0.00000 0.00041 0.00000 0.00000 0.00000
48 4XZ 0.00002 0.00000 0.00037 0.00000 0.00000
49 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000
50 4 F 1S 0.00006 0.00000 -0.00002 -0.00009 0.00000
51 2S -0.00099 0.00000 0.00025 0.00273 -0.00006
52 2PX -0.00190 0.00000 0.00064 0.01514 -0.00043
53 2PY 0.00000 0.00689 0.00000 0.00000 0.00000
54 2PZ 0.00082 0.00000 0.00389 0.00023 0.00000
55 3S -0.01372 0.00000 0.00098 0.00951 -0.00016
56 3PX -0.00521 0.00000 0.00196 0.03811 -0.00649
57 3PY 0.00000 0.02253 0.00000 0.00000 0.00000
58 3PZ 0.00227 0.00000 0.01229 0.00068 -0.00002
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56 3PX 0.00000 0.23529 0.00000 0.00000 0.00000
57 3PY 0.00000 0.00000 0.29967 0.00000 0.00000
58 3PZ 0.00000 0.00000 0.00000 0.30843 0.00000
59 4XX 0.00913 0.00000 0.00000 0.00000 0.00991
60 4YY 0.00265 0.00000 0.00000 0.00000 0.00145
61 4ZZ 0.00236 0.00000 0.00000 0.00000 0.00037
62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
66 2S 0.00000 0.00000 0.00000 0.00000 0.00003
67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00034
68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003
69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00012
70 3S -0.00001 -0.00001 -0.00024 -0.00020 0.00090
71 3PX -0.00027 -0.00060 -0.00024 0.00002 -0.00303
72 3PY -0.00009 -0.00060 -0.00014 -0.00032 -0.00018
73 3PZ -0.00003 -0.00009 -0.00035 -0.00003 0.00148
74 4XX 0.00000 0.00000 0.00001 0.00001 0.00003
75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003
76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 4XY 0.00000 0.00000 0.00000 0.00001 -0.00005
78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004
79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001
56 57 58 59 60
56 3PX 0.32816
57 3PY 0.00000 0.42964
58 3PZ 0.00000 0.00000 0.44392
59 4XX 0.00000 0.00000 0.00000 0.00421
60 4YY 0.00000 0.00000 0.00000 0.00017 0.00064
61 4ZZ 0.00000 0.00000 0.00000 0.00019 0.00022
62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000
66 2S -0.00018 -0.00020 -0.00010 0.00000 0.00000
67 2PX -0.00080 -0.00030 -0.00009 -0.00001 0.00000
68 2PY -0.00063 -0.00009 -0.00025 0.00000 0.00000
69 2PZ -0.00005 -0.00034 -0.00002 0.00000 0.00000
70 3S 0.00036 -0.00235 -0.00202 -0.00010 -0.00001
71 3PX -0.00421 -0.00053 0.00078 -0.00025 0.00013
72 3PY -0.00388 -0.00052 -0.00213 -0.00014 -0.00003
73 3PZ 0.00009 -0.00251 0.00000 -0.00016 -0.00005
74 4XX 0.00002 0.00020 0.00017 0.00000 0.00000
75 4YY -0.00016 -0.00005 -0.00004 0.00000 0.00000
76 4ZZ -0.00013 -0.00007 0.00001 0.00000 0.00000
77 4XY 0.00002 0.00005 0.00016 0.00000 0.00000
78 4XZ 0.00000 0.00012 0.00000 0.00000 0.00000
79 4YZ -0.00001 -0.00003 -0.00001 0.00000 0.00000
61 62 63 64 65
61 4ZZ 0.00081
62 4XY 0.00000 0.00148
63 4XZ 0.00000 0.00000 0.00144
64 4YZ 0.00000 0.00000 0.00000 0.00005
65 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.08581
66 2S 0.00000 0.00000 0.00000 0.00000 -0.05297
67 2PX 0.00000 0.00001 0.00000 0.00000 0.00000
68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 3S -0.00002 -0.00008 -0.00004 0.00001 -0.03869
71 3PX 0.00004 0.00018 0.00012 0.00008 0.00000
72 3PY 0.00002 0.00000 -0.00002 0.00001 0.00000
73 3PZ -0.00005 -0.00005 0.00000 0.00000 0.00000
74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00045
75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00058
76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00054
77 4XY 0.00000 0.00001 0.00001 0.00000 0.00000
78 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000
79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 2S 0.57232
67 2PX 0.00000 0.89369
68 2PY 0.00000 0.00000 0.72864
69 2PZ 0.00000 0.00000 0.00000 0.77292
70 3S 0.43796 0.00000 0.00000 0.00000 0.61983
71 3PX 0.00000 0.30471 0.00000 0.00000 0.00000
72 3PY 0.00000 0.00000 0.23907 0.00000 0.00000
73 3PZ 0.00000 0.00000 0.00000 0.26177 0.00000
74 4XX 0.00296 0.00000 0.00000 0.00000 0.00289
75 4YY 0.00851 0.00000 0.00000 0.00000 0.00966
76 4ZZ 0.00669 0.00000 0.00000 0.00000 0.00765
77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 3PX 0.41881
72 3PY 0.00000 0.31670
73 3PZ 0.00000 0.00000 0.35889
74 4XX 0.00000 0.00000 0.00000 0.00061
75 4YY 0.00000 0.00000 0.00000 0.00012 0.00380
76 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00004
77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79
76 4ZZ 0.00265
77 4XY 0.00000 0.00122
78 4XZ 0.00000 0.00000 0.00080
79 4YZ 0.00000 0.00000 0.00000 0.00144
Gross orbital populations:
1
1 1 S 1S 1.99868
2 2S 1.98996
3 2PX 1.98696
4 2PY 1.98647
5 2PZ 1.98948
6 3S 1.57167
7 3PX 0.68694
8 3PY 0.59567
9 3PZ 0.91836
10 4S 0.32090
11 4PX 0.04326
12 4PY 0.11854
13 4PZ 0.17775
14 5XX 0.06606
15 5YY 0.03701
16 5ZZ 0.01979
17 5XY 0.05326
18 5XZ 0.04669
19 5YZ 0.07297
20 2 F 1S 1.99317
21 2S 0.96861
22 2PX 1.20500
23 2PY 1.01363
24 2PZ 1.06535
25 3S 0.94186
26 3PX 0.73780
27 3PY 0.62035
28 3PZ 0.66003
29 4XX 0.00900
30 4YY 0.03045
31 4ZZ 0.02265
32 4XY 0.00280
33 4XZ 0.00181
34 4YZ 0.00613
35 3 F 1S 1.99317
36 2S 0.95334
37 2PX 0.96313
38 2PY 1.14838
39 2PZ 1.17398
40 3S 0.96960
41 3PX 0.60246
42 3PY 0.75535
43 3PZ 0.76315
44 4XX 0.03724
45 4YY 0.00757
46 4ZZ 0.00698
47 4XY 0.00321
48 4XZ 0.00337
49 4YZ 0.00029
50 4 F 1S 1.99317
51 2S 0.95332
52 2PX 0.96310
53 2PY 1.14838
54 2PZ 1.17398
55 3S 0.96966
56 3PX 0.60254
57 3PY 0.75538
58 3PZ 0.76318
59 4XX 0.03723
60 4YY 0.00756
61 4ZZ 0.00698
62 4XY 0.00320
63 4XZ 0.00337
64 4YZ 0.00029
65 5 F 1S 1.99317
66 2S 0.96863
67 2PX 1.20504
68 2PY 1.01384
69 2PZ 1.06523
70 3S 0.94171
71 3PX 0.73774
72 3PY 0.62036
73 3PZ 0.65980
74 4XX 0.00901
75 4YY 0.03045
76 4ZZ 0.02269
77 4XY 0.00280
78 4XZ 0.00181
79 4YZ 0.00613
Condensed to atoms (all electrons):
1 2 3 4 5
1 S 14.120528 0.182320 0.097576 0.097578 0.182408
2 F 0.182320 9.156169 -0.024326 -0.024245 -0.011313
3 F 0.097576 -0.024326 9.331135 0.001152 -0.024302
4 F 0.097578 -0.024245 0.001152 9.331221 -0.024357
5 F 0.182408 -0.011313 -0.024302 -0.024357 9.155966
Mulliken charges:
1
1 S 1.319591
2 F -0.278606
3 F -0.381234
4 F -0.381349
5 F -0.278402
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 S 1.319591
2 F -0.278606
3 F -0.381234
4 F -0.381349
5 F -0.278402
APT charges:
1
1 S 2.215877
2 F -0.478166
3 F -0.629784
4 F -0.629816
5 F -0.478111
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 S 2.215877
2 F -0.478166
3 F -0.629784
4 F -0.629816
5 F -0.478111
Electronic spatial extent (au): <R**2>= 387.0703
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0013 Y= 0.0014 Z= 0.8871 Tot= 0.8871
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.2565 YY= -30.7833 ZZ= -30.0538
XY= -0.0028 XZ= 0.0003 YZ= -0.0006
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.8920 YY= 1.5812 ZZ= 2.3107
XY= -0.0028 XZ= 0.0003 YZ= -0.0006
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0047 YYY= 0.0038 ZZZ= -4.2135 XYY= 0.0003
XXY= -0.0015 XXZ= -3.0170 XZZ= 0.0004 YZZ= -0.0001
YYZ= -0.0883 XYZ= -0.0018
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -194.5285 YYYY= -106.3194 ZZZZ= -57.3745 XXXY= -0.0107
XXXZ= 0.0010 YYYX= -0.0029 YYYZ= -0.0011 ZZZX= 0.0002
ZZZY= -0.0023 XXYY= -48.0241 XXZZ= -40.3757 YYZZ= -26.2608
XXYZ= -0.0009 YYXZ= 0.0001 ZZXY= -0.0022
N-N= 2.928568217374D+02 E-N=-2.482238006955D+03 KE= 7.933115110525D+02
Orbital energies and kinetic energies (alpha):
1 2
1 O -89.193581 120.983402
2 O -24.774020 37.081028
3 O -24.773917 37.081044
4 O -24.702234 37.081455
5 O -24.702155 37.081408
6 O -8.213837 18.536915
7 O -6.179462 17.518771
8 O -6.178058 17.518025
9 O -6.171813 17.533418
10 O -1.322086 3.340764
11 O -1.260310 3.824900
12 O -1.194500 3.712440
13 O -1.179738 3.941390
14 O -0.789634 3.585926
15 O -0.615860 3.063970
16 O -0.594291 2.951190
17 O -0.579381 2.649255
18 O -0.508235 2.925110
19 O -0.491086 3.199604
20 O -0.475901 3.097802
21 O -0.473454 3.271813
22 O -0.425765 3.181830
23 O -0.417147 3.228114
24 O -0.405791 3.395694
25 O -0.397760 3.475678
26 O -0.342812 3.394808
27 V -0.079526 3.049236
28 V -0.007763 4.484671
29 V 0.058731 4.005119
30 V 0.253534 1.927829
31 V 0.299490 2.386518
32 V 0.302637 2.031931
33 V 0.305890 1.754732
34 V 0.541696 2.837251
35 V 0.568980 2.841263
36 V 0.578167 2.824973
37 V 0.808384 3.024409
38 V 0.843117 3.161922
39 V 1.079536 3.652224
40 V 1.094604 4.162548
41 V 1.105420 3.900634
42 V 1.124519 4.177892
43 V 1.126954 4.035437
44 V 1.179907 4.310048
45 V 1.187423 4.258006
46 V 1.197600 3.960777
47 V 1.292292 4.385055
48 V 1.304798 4.261951
49 V 1.343847 4.425199
50 V 1.419046 4.235009
51 V 1.448426 3.488853
52 V 1.456361 3.181820
53 V 1.730132 2.899212
54 V 1.733306 2.783211
55 V 1.737290 2.771025
56 V 1.741330 2.925289
57 V 1.766502 3.259982
58 V 1.797896 2.847998
59 V 1.803837 3.097525
60 V 1.830255 2.846613
61 V 1.845690 2.907548
62 V 1.853051 2.877502
63 V 1.964125 3.495304
64 V 1.971379 3.375706
65 V 1.985736 3.470743
66 V 1.990122 3.212915
67 V 1.995972 3.402599
68 V 2.036781 3.470518
69 V 2.042959 3.712502
70 V 2.148281 3.723164
71 V 2.379522 5.440743
72 V 2.424857 6.440983
73 V 2.727559 5.657237
74 V 2.802755 5.537075
75 V 3.773815 10.835108
76 V 3.890932 11.143426
77 V 4.084006 12.006387
78 V 4.378109 12.542554
79 V 4.900581 13.975069
Total kinetic energy from orbitals= 7.933115110525D+02
Exact polarizability: 27.647 -0.001 22.023 0.000 0.002 17.257
Approx polarizability: 45.973 -0.003 36.436 0.001 0.005 24.832
******************************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: sf4 optimisation
Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 S 1 S Cor( 1S) 2.00000 -86.79772
2 S 1 S Cor( 2S) 1.99997 -10.53607
3 S 1 S Val( 3S) 1.69054 -0.73064
4 S 1 S Ryd( 4S) 0.02231 0.44111
5 S 1 S Ryd( 5S) 0.00002 3.87390
6 S 1 px Cor( 2p) 1.99998 -6.17338
7 S 1 px Val( 3p) 0.60159 -0.20071
8 S 1 px Ryd( 4p) 0.00776 0.38934
9 S 1 py Cor( 2p) 1.99998 -6.17493
10 S 1 py Val( 3p) 0.54322 -0.24880
11 S 1 py Ryd( 4p) 0.01207 0.32356
12 S 1 pz Cor( 2p) 1.99998 -6.16900
13 S 1 pz Val( 3p) 1.03496 -0.28526
14 S 1 pz Ryd( 4p) 0.00795 0.33414
15 S 1 dxy Ryd( 3d) 0.01746 0.64397
16 S 1 dxz Ryd( 3d) 0.01580 0.65315
17 S 1 dyz Ryd( 3d) 0.01513 0.85397
18 S 1 dx2y2 Ryd( 3d) 0.02990 0.83639
19 S 1 dz2 Ryd( 3d) 0.01810 0.68785
20 F 2 S Cor( 1S) 1.99998 -24.58816 21 F 2 S Val( 2S) 1.92907 -1.34423 22 F 2 S Ryd( 3S) 0.00111 1.79535 23 F 2 S Ryd( 4S) 0.00026 3.08584 24 F 2 px Val( 2p) 1.96633 -0.47207 25 F 2 px Ryd( 3p) 0.00050 1.28102 26 F 2 py Val( 2p) 1.74430 -0.48957 27 F 2 py Ryd( 3p) 0.00015 2.01376 28 F 2 pz Val( 2p) 1.80527 -0.48473 29 F 2 pz Ryd( 3p) 0.00028 1.49704 30 F 2 dxy Ryd( 3d) 0.00131 1.83977 31 F 2 dxz Ryd( 3d) 0.00087 1.81453 32 F 2 dyz Ryd( 3d) 0.00208 2.19411 33 F 2 dx2y2 Ryd( 3d) 0.00146 1.97082 34 F 2 dz2 Ryd( 3d) 0.00167 1.85534
35 F 3 S Cor( 1S) 1.99998 -24.53131 36 F 3 S Val( 2S) 1.94387 -1.27401 37 F 3 S Ryd( 3S) 0.00100 1.80907 38 F 3 S Ryd( 4S) 0.00005 3.88551 39 F 3 px Val( 2p) 1.68984 -0.43245 40 F 3 px Ryd( 3p) 0.00026 1.64631 41 F 3 py Val( 2p) 1.93140 -0.41145 42 F 3 py Ryd( 3p) 0.00018 1.26867 43 F 3 pz Val( 2p) 1.96487 -0.41235 44 F 3 pz Ryd( 3p) 0.00015 1.28431 45 F 3 dxy Ryd( 3d) 0.00160 1.89580 46 F 3 dxz Ryd( 3d) 0.00157 1.89438 47 F 3 dyz Ryd( 3d) 0.00005 1.86143 48 F 3 dx2y2 Ryd( 3d) 0.00158 2.14983 49 F 3 dz2 Ryd( 3d) 0.00056 1.94071
50 F 4 S Cor( 1S) 1.99998 -24.53127 51 F 4 S Val( 2S) 1.94390 -1.27391 52 F 4 S Ryd( 3S) 0.00100 1.80896 53 F 4 S Ryd( 4S) 0.00005 3.88538 54 F 4 px Val( 2p) 1.68982 -0.43234 55 F 4 px Ryd( 3p) 0.00026 1.64628 56 F 4 py Val( 2p) 1.93141 -0.41136 57 F 4 py Ryd( 3p) 0.00018 1.26869 58 F 4 pz Val( 2p) 1.96489 -0.41226 59 F 4 pz Ryd( 3p) 0.00015 1.28433 60 F 4 dxy Ryd( 3d) 0.00159 1.89580 61 F 4 dxz Ryd( 3d) 0.00157 1.89438 62 F 4 dyz Ryd( 3d) 0.00004 1.86149 63 F 4 dx2y2 Ryd( 3d) 0.00158 2.14970 64 F 4 dz2 Ryd( 3d) 0.00056 1.94071
65 F 5 S Cor( 1S) 1.99998 -24.58817 66 F 5 S Val( 2S) 1.92899 -1.34440 67 F 5 S Ryd( 3S) 0.00112 1.79566 68 F 5 S Ryd( 4S) 0.00026 3.08561 69 F 5 px Val( 2p) 1.96631 -0.47220 70 F 5 px Ryd( 3p) 0.00050 1.28110 71 F 5 py Val( 2p) 1.74455 -0.48973 72 F 5 py Ryd( 3p) 0.00015 2.01347 73 F 5 pz Val( 2p) 1.80510 -0.48491 74 F 5 pz Ryd( 3p) 0.00028 1.49771 75 F 5 dxy Ryd( 3d) 0.00131 1.83973 76 F 5 dxz Ryd( 3d) 0.00088 1.81457 77 F 5 dyz Ryd( 3d) 0.00208 2.19467 78 F 5 dx2y2 Ryd( 3d) 0.00146 1.97067 79 F 5 dz2 Ryd( 3d) 0.00168 1.85550
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
S 1 1.98327 9.99991 3.87030 0.14651 14.01673
F 2 -0.45466 1.99998 7.44497 0.00971 9.45466
F 3 -0.53697 1.99998 7.52998 0.00700 9.53697
F 4 -0.53701 1.99998 7.53002 0.00700 9.53701
F 5 -0.45464 1.99998 7.44495 0.00972 9.45464
=======================================================================
* Total * 0.00000 17.99983 33.82022 0.17995 52.00000
Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 33.82022 ( 99.4712% of 34) Natural Minimal Basis 51.82005 ( 99.6539% of 52) Natural Rydberg Basis 0.17995 ( 0.3461% of 52) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
S 1 [core]3S( 1.69)3p( 2.18)4S( 0.02)3d( 0.10)4p( 0.03)
F 2 [core]2S( 1.93)2p( 5.52)3d( 0.01)
F 3 [core]2S( 1.94)2p( 5.59)3d( 0.01)
F 4 [core]2S( 1.94)2p( 5.59)3d( 0.01)
F 5 [core]2S( 1.93)2p( 5.52)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 51.32184 0.67816 9 4 0 13 0 4 0.05
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 17.99983 ( 99.999% of 18) Valence Lewis 33.32201 ( 98.006% of 34) ================== ============================ Total Lewis 51.32184 ( 98.696% of 52) ----------------------------------------------------- Valence non-Lewis 0.57708 ( 1.110% of 52) Rydberg non-Lewis 0.10109 ( 0.194% of 52) ================== ============================ Total non-Lewis 0.67816 ( 1.304% of 52) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.95073) BD ( 1) S 1 - F 2
( 22.18%) 0.4709* S 1 s( 8.53%)p 9.34( 79.64%)d 1.39( 11.83%)
0.0000 0.0000 0.2918 -0.0132 -0.0008
0.0000 0.0006 0.0000 0.0000 -0.6945
0.0656 0.0000 -0.5469 0.1032 -0.0004
-0.0001 0.1165 -0.2932 0.1369
( 77.82%) 0.8822* F 2 s( 15.31%)p 5.52( 84.52%)d 0.01( 0.18%)
0.0000 0.3912 0.0033 -0.0001 -0.0009
0.0000 0.7074 -0.0018 0.5871 -0.0029
-0.0001 0.0000 0.0350 -0.0233 0.0033
2. (1.91604) BD ( 1) S 1 - F 3
( 15.50%) 0.3936* S 1 s( 7.06%)p 8.46( 59.66%)d 4.72( 33.29%)
0.0000 0.0000 -0.1870 0.1886 -0.0035
0.0000 -0.7045 0.0519 0.0000 -0.0005
0.0001 0.0000 0.2670 0.1621 -0.0007
0.0313 -0.0001 -0.5157 0.2568
( 84.50%) 0.9193* F 3 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%)
0.0000 -0.3824 -0.0110 0.0035 0.9232
-0.0022 0.0005 0.0000 -0.0107 -0.0008
0.0000 0.0000 0.0000 -0.0298 0.0177
3. (1.91603) BD ( 1) S 1 - F 4
( 15.49%) 0.3936* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%)
0.0000 0.0000 0.1869 -0.1886 0.0035
0.0000 -0.7045 0.0518 0.0000 -0.0006
0.0000 0.0000 -0.2670 -0.1621 0.0007
0.0313 0.0001 0.5157 -0.2568
( 84.51%) 0.9193* F 4 s( 14.63%)p 5.83( 85.25%)d 0.01( 0.12%)
0.0000 0.3823 0.0110 -0.0035 0.9232
-0.0022 0.0001 0.0000 0.0107 0.0008
0.0000 0.0000 0.0000 0.0298 -0.0176
4. (1.95073) BD ( 1) S 1 - F 5
( 22.17%) 0.4709* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%)
0.0000 0.0000 -0.2919 0.0133 0.0008
0.0000 0.0005 -0.0001 0.0000 -0.6941
0.0656 0.0000 0.5472 -0.1033 0.0004
-0.0001 0.1166 0.2932 -0.1371
( 77.83%) 0.8822* F 5 s( 15.33%)p 5.51( 84.50%)d 0.01( 0.18%)
0.0000 -0.3915 -0.0033 0.0002 -0.0009
0.0000 0.7069 -0.0018 -0.5875 0.0029
0.0001 0.0000 0.0350 0.0233 -0.0033
5. (2.00000) CR ( 1) S 1 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
6. (1.99997) CR ( 2) S 1 s(100.00%)
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
7. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
8. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
9. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
10. (1.99998) CR ( 1) F 2 s(100.00%)
1.0000 0.0000 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
11. (1.99998) CR ( 1) F 3 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
12. (1.99998) CR ( 1) F 4 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
13. (1.99998) CR ( 1) F 5 s(100.00%)
1.0000 0.0000 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
14. (1.99826) LP ( 1) S 1 s( 75.64%)p 0.32( 24.24%)d 0.00( 0.12%)
0.0000 0.0000 0.8693 0.0279 -0.0002
0.0000 -0.0001 0.0000 0.0000 0.0000
0.0000 0.0000 0.4908 0.0383 0.0000
0.0000 0.0000 -0.0311 0.0155
15. (1.99766) LP ( 1) F 2 s( 84.36%)p 0.19( 15.63%)d 0.00( 0.00%)
0.0000 0.9185 -0.0016 -0.0004 0.0001
0.0000 -0.2615 -0.0001 -0.2965 0.0007
0.0000 0.0000 -0.0051 0.0013 -0.0019
16. (1.96836) LP ( 2) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
0.0000 0.0002 0.0000 0.0000 0.9995
-0.0008 0.0009 0.0000 0.0003 0.0000
0.0249 0.0203 0.0000 -0.0001 0.0000
17. (1.93359) LP ( 3) F 2 s( 0.32%)p99.99( 99.57%)d 0.35( 0.11%)
-0.0001 0.0563 -0.0067 -0.0006 0.0004
0.0000 -0.6555 -0.0024 0.7523 0.0016
0.0000 0.0000 0.0068 0.0166 0.0284
18. (1.99784) LP ( 1) F 3 s( 81.20%)p 0.23( 18.80%)d 0.00( 0.00%)
0.0000 0.9011 -0.0031 0.0010 0.3705
-0.0049 0.0003 0.0000 -0.2251 -0.0002
0.0000 0.0060 0.0000 -0.0026 0.0008
19. (1.96474) LP ( 2) F 3 s( 4.17%)p22.98( 95.76%)d 0.02( 0.07%)
-0.0001 0.2041 -0.0032 0.0002 0.0957
0.0002 0.0003 0.0000 0.9739 0.0022
0.0000 -0.0267 0.0000 -0.0016 0.0024
20. (1.93296) LP ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
0.0000 0.0001 0.0000 0.0000 0.0006
0.0000 -0.9996 -0.0006 0.0002 0.0000
0.0284 0.0000 -0.0025 0.0000 0.0000
21. (1.99784) LP ( 1) F 4 s( 81.20%)p 0.23( 18.79%)d 0.00( 0.00%)
0.0000 0.9011 -0.0031 0.0010 -0.3704
0.0049 -0.0003 0.0000 -0.2252 -0.0002
0.0000 -0.0060 0.0000 -0.0026 0.0008
22. (1.96475) LP ( 2) F 4 s( 4.17%)p22.96( 95.76%)d 0.02( 0.07%)
-0.0001 0.2042 -0.0032 0.0002 -0.0957
-0.0002 -0.0012 0.0000 0.9739 0.0021
0.0000 0.0267 0.0000 -0.0016 0.0024
23. (1.93297) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
0.0000 0.0005 0.0000 0.0000 -0.0003
0.0000 0.9996 0.0005 0.0011 0.0000
0.0283 0.0000 0.0025 0.0000 0.0000
24. (1.99766) LP ( 1) F 5 s( 84.34%)p 0.19( 15.65%)d 0.00( 0.00%)
0.0000 0.9184 -0.0016 -0.0004 -0.0002
0.0000 0.2615 0.0001 -0.2969 0.0007
0.0000 0.0000 0.0051 0.0013 -0.0019
25. (1.96834) LP ( 2) F 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%)
0.0000 0.0002 0.0000 0.0000 -0.9995
0.0008 -0.0009 0.0000 0.0004 0.0000
0.0249 -0.0203 0.0000 -0.0001 0.0000
26. (1.93351) LP ( 3) F 5 s( 0.32%)p99.99( 99.57%)d 0.35( 0.11%)
-0.0001 0.0563 -0.0067 -0.0006 -0.0003
0.0000 0.6560 0.0024 0.7519 0.0016
0.0000 0.0000 -0.0068 0.0166 0.0284
27. (0.02980) RY*( 1) S 1 s( 0.00%)p 1.00( 52.15%)d 0.92( 47.85%)
0.0000 0.0000 0.0000 0.0003 0.0000
0.0000 -0.0002 -0.0005 0.0000 0.1822
0.6988 0.0000 -0.0001 -0.0004 0.0000
-0.0011 0.6917 -0.0004 -0.0004
28. (0.01797) RY*( 2) S 1 s( 20.98%)p 0.20( 4.13%)d 3.57( 74.89%)
0.0000 0.0000 0.0359 0.4566 0.0020
0.0000 0.0000 0.0001 0.0000 0.0000
0.0001 0.0000 -0.0710 -0.1904 0.0217
-0.0001 0.0003 0.4309 0.7501
29. (0.01746) RY*( 3) S 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%)
0.0000 0.0000 0.0007 0.0092 0.0000
0.0000 0.0001 0.0006 0.0000 0.0000
0.0001 0.0000 -0.0014 -0.0037 -0.9998
0.0012 0.0000 0.0106 0.0161
30. (0.01544) RY*( 4) S 1 s( 0.00%)p 1.00( 8.28%)d11.07( 91.72%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0632 0.2808 0.0000 0.0001
0.0006 0.0000 0.0000 -0.0001 0.0014
0.9577 0.0012 0.0000 0.0000
31. (0.00555) RY*( 5) S 1 s( 0.00%)p 1.00( 91.91%)d 0.09( 8.09%)
0.0000 0.0000 0.0001 0.0009 0.0001
0.0000 0.0578 0.9570 0.0000 0.0000
0.0006 0.0000 -0.0001 -0.0010 0.0002
-0.2844 -0.0003 -0.0003 -0.0007
32. (0.00488) RY*( 6) S 1 s( 34.78%)p 1.26( 43.79%)d 0.62( 21.43%)
0.0000 0.0000 0.0518 0.5862 0.0378
0.0000 -0.0001 -0.0015 0.0000 0.0000
-0.0005 0.0000 -0.0769 -0.6573 -0.0010
0.0004 -0.0005 -0.2462 -0.3920
33. (0.00139) RY*( 7) S 1 s( 0.00%)p 1.00( 50.57%)d 0.98( 49.43%)
0.0000 0.0000 0.0000 0.0002 0.0001
0.0000 0.0000 -0.0006 0.0000 -0.0510
0.7093 0.0000 0.0000 0.0000 0.0001
0.0006 -0.7031 0.0002 0.0000
34. (0.00025) RY*( 8) S 1 s( 39.52%)p 1.14( 45.09%)d 0.39( 15.39%)
0.0000 0.0000 0.0110 0.5954 0.2014
0.0000 0.0000 -0.0001 0.0000 0.0000
-0.0001 0.0000 -0.0812 0.6666 0.0002
0.0001 0.0001 0.2171 -0.3268
35. (0.00001) RY*( 9) S 1 s( 97.90%)p 0.01( 1.25%)d 0.01( 0.85%)
36. (0.00103) RY*( 1) F 2 s( 93.79%)p 0.03( 2.57%)d 0.04( 3.64%)
0.0000 0.0008 0.9662 -0.0666 0.0000
0.0005 -0.0036 0.0513 -0.0001 -0.1517
0.0001 -0.0001 -0.0615 -0.0151 0.1800
37. (0.00058) RY*( 2) F 2 s( 0.00%)p 1.00( 85.75%)d 0.17( 14.25%)
0.0000 0.0000 0.0002 0.0035 -0.0111
0.9259 0.0000 0.0015 0.0000 0.0032
0.3368 0.1705 0.0003 -0.0004 -0.0003
38. (0.00051) RY*( 3) F 2 s( 50.85%)p 0.95( 48.31%)d 0.02( 0.84%)
0.0000 0.0000 0.1553 0.6960 0.0000
-0.0046 -0.0021 0.1890 0.0005 0.6688
-0.0017 -0.0008 0.0798 -0.0189 -0.0405
39. (0.00021) RY*( 4) F 2 s( 1.75%)p35.44( 61.95%)d20.77( 36.30%)
0.0000 -0.0027 -0.0814 0.1041 0.0000
-0.0003 -0.0163 0.7254 0.0047 -0.3050
-0.0010 -0.0001 -0.0874 -0.5922 -0.0683
40. (0.00006) RY*( 5) F 2 s( 5.47%)p 0.97( 5.32%)d16.30( 89.21%)
41. (0.00005) RY*( 6) F 2 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%)
42. (0.00003) RY*( 7) F 2 s( 0.00%)p 1.00( 13.59%)d 6.36( 86.41%)
43. (0.00001) RY*( 8) F 2 s( 1.35%)p 0.92( 1.25%)d71.94( 97.40%)
44. (0.00002) RY*( 9) F 2 s( 0.84%)p42.63( 35.82%)d75.38( 63.34%)
45. (0.00000) RY*(10) F 2 s( 45.95%)p 0.98( 45.07%)d 0.20( 8.98%)
46. (0.00103) RY*( 1) F 3 s( 73.54%)p 0.23( 16.79%)d 0.13( 9.67%)
0.0000 -0.0001 0.8539 0.0793 0.0018
-0.3863 0.0000 -0.0003 0.0083 0.1365
-0.0001 0.2326 0.0001 -0.2015 0.0449
47. (0.00023) RY*( 2) F 3 s( 0.00%)p 1.00( 78.30%)d 0.28( 21.70%)
0.0000 0.0000 0.0000 0.0004 0.0000
-0.0011 -0.0092 0.8848 0.0000 0.0019
-0.3353 -0.0007 -0.3234 0.0017 -0.0003
48. (0.00021) RY*( 3) F 3 s( 8.54%)p 6.06( 51.77%)d 4.65( 39.69%)
0.0000 -0.0064 -0.0620 0.2855 0.0131
-0.3512 0.0000 -0.0023 -0.0114 0.6278
0.0014 -0.4063 0.0007 0.4309 -0.2147
49. (0.00008) RY*( 4) F 3 s( 27.66%)p 1.24( 34.43%)d 1.37( 37.91%)
50. (0.00006) RY*( 5) F 3 s( 13.20%)p 5.28( 69.67%)d 1.30( 17.13%)
51. (0.00003) RY*( 6) F 3 s( 1.83%)p 0.93( 1.71%)d52.77( 96.47%)
52. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 12.71%)d 6.87( 87.29%)
53. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 9.07%)d10.02( 90.93%)
54. (0.00000) RY*( 9) F 3 s( 70.25%)p 0.36( 25.17%)d 0.07( 4.58%)
55. (0.00000) RY*(10) F 3 s( 4.99%)p 0.13( 0.65%)d18.92( 94.36%)
56. (0.00103) RY*( 1) F 4 s( 73.54%)p 0.23( 16.80%)d 0.13( 9.66%)
0.0000 -0.0001 0.8539 0.0793 -0.0018
0.3864 0.0000 0.0003 0.0083 0.1364
-0.0002 -0.2325 -0.0002 -0.2014 0.0448
57. (0.00023) RY*( 2) F 4 s( 0.00%)p 1.00( 78.29%)d 0.28( 21.71%)
0.0000 0.0000 -0.0011 0.0025 0.0000
0.0026 -0.0092 0.8847 -0.0001 0.0042
0.3356 0.0030 -0.3233 0.0020 -0.0012
58. (0.00021) RY*( 3) F 4 s( 8.53%)p 6.07( 51.79%)d 4.65( 39.68%)
0.0000 -0.0064 -0.0621 0.2854 -0.0131
0.3512 0.0000 -0.0060 -0.0114 0.6278
-0.0017 0.4065 0.0026 0.4307 -0.2147
59. (0.00008) RY*( 4) F 4 s( 27.66%)p 1.24( 34.42%)d 1.37( 37.93%)
60. (0.00006) RY*( 5) F 4 s( 13.21%)p 5.27( 69.66%)d 1.30( 17.13%)
61. (0.00003) RY*( 6) F 4 s( 1.83%)p 0.93( 1.71%)d52.80( 96.47%)
62. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 12.73%)d 6.86( 87.27%)
63. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 9.06%)d10.03( 90.94%)
64. (0.00000) RY*( 9) F 4 s( 70.24%)p 0.36( 25.18%)d 0.07( 4.58%)
65. (0.00000) RY*(10) F 4 s( 4.98%)p 0.13( 0.66%)d18.93( 94.36%)
66. (0.00103) RY*( 1) F 5 s( 93.80%)p 0.03( 2.56%)d 0.04( 3.64%)
0.0000 0.0008 0.9662 -0.0663 0.0000
-0.0002 0.0036 -0.0517 -0.0001 -0.1515
0.0000 0.0001 0.0617 -0.0151 0.1798
67. (0.00058) RY*( 2) F 5 s( 0.00%)p 1.00( 85.78%)d 0.17( 14.22%)
0.0000 0.0000 0.0003 0.0022 0.0111
-0.9261 0.0000 -0.0012 0.0000 0.0020
0.3363 -0.1704 -0.0003 -0.0003 -0.0002
68. (0.00051) RY*( 3) F 5 s( 50.85%)p 0.95( 48.31%)d 0.02( 0.84%)
0.0000 0.0000 0.1550 0.6960 0.0000
0.0029 0.0021 -0.1880 0.0005 0.6692
-0.0011 0.0006 -0.0798 -0.0185 -0.0407
69. (0.00021) RY*( 4) F 5 s( 1.76%)p35.18( 61.88%)d20.67( 36.36%)
0.0000 -0.0027 -0.0815 0.1046 0.0000
0.0003 0.0163 -0.7254 0.0047 -0.3039
-0.0009 0.0000 0.0868 -0.5928 -0.0678
70. (0.00006) RY*( 5) F 5 s( 5.47%)p 0.97( 5.33%)d16.30( 89.19%)
71. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%)
72. (0.00003) RY*( 7) F 5 s( 0.00%)p 1.00( 13.57%)d 6.37( 86.43%)
73. (0.00001) RY*( 8) F 5 s( 1.36%)p 0.92( 1.24%)d71.82( 97.40%)
74. (0.00002) RY*( 9) F 5 s( 0.84%)p42.78( 35.86%)d75.52( 63.30%)
75. (0.00000) RY*(10) F 5 s( 45.93%)p 0.98( 45.09%)d 0.20( 8.97%)
76. (0.15547) BD*( 1) S 1 - F 2
( 77.82%) 0.8822* S 1 s( 8.53%)p 9.34( 79.64%)d 1.39( 11.83%)
0.0000 0.0000 0.2918 -0.0132 -0.0008
0.0000 0.0006 0.0000 0.0000 -0.6945
0.0656 0.0000 -0.5469 0.1032 -0.0004
-0.0001 0.1165 -0.2932 0.1369
( 22.18%) -0.4709* F 2 s( 15.31%)p 5.52( 84.52%)d 0.01( 0.18%)
0.0000 0.3912 0.0033 -0.0001 -0.0009
0.0000 0.7074 -0.0018 0.5871 -0.0029
-0.0001 0.0000 0.0350 -0.0233 0.0033
77. (0.13312) BD*( 1) S 1 - F 3
( 84.50%) 0.9193* S 1 s( 7.06%)p 8.46( 59.66%)d 4.72( 33.29%)
0.0000 0.0000 -0.1870 0.1886 -0.0035
0.0000 -0.7045 0.0519 0.0000 -0.0005
0.0001 0.0000 0.2670 0.1621 -0.0007
0.0313 -0.0001 -0.5157 0.2568
( 15.50%) -0.3936* F 3 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%)
0.0000 -0.3824 -0.0110 0.0035 0.9232
-0.0022 0.0005 0.0000 -0.0107 -0.0008
0.0000 0.0000 0.0000 -0.0298 0.0177
78. (0.13314) BD*( 1) S 1 - F 4
( 84.51%) 0.9193* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%)
0.0000 0.0000 0.1869 -0.1886 0.0035
0.0000 -0.7045 0.0518 0.0000 -0.0006
0.0000 0.0000 -0.2670 -0.1621 0.0007
0.0313 0.0001 0.5157 -0.2568
( 15.49%) -0.3936* F 4 s( 14.63%)p 5.83( 85.25%)d 0.01( 0.12%)
0.0000 0.3823 0.0110 -0.0035 0.9232
-0.0022 0.0001 0.0000 0.0107 0.0008
0.0000 0.0000 0.0000 0.0298 -0.0176
79. (0.15534) BD*( 1) S 1 - F 5
( 77.83%) 0.8822* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%)
0.0000 0.0000 -0.2919 0.0133 0.0008
0.0000 0.0005 -0.0001 0.0000 -0.6941
0.0656 0.0000 0.5472 -0.1033 0.0004
-0.0001 0.1166 0.2932 -0.1371
( 22.17%) -0.4709* F 5 s( 15.33%)p 5.51( 84.50%)d 0.01( 0.18%)
0.0000 -0.3915 -0.0033 0.0002 -0.0009
0.0000 0.7069 -0.0018 -0.5875 0.0029
0.0001 0.0000 0.0350 0.0233 -0.0033
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) S 1 - F 2 129.0 270.1 125.2 270.0 3.8 -- -- --
2. BD ( 1) S 1 - F 3 94.2 0.0 56.7 180.0 150.9 89.3 180.0 3.5
3. BD ( 1) S 1 - F 4 94.2 180.0 56.7 0.1 150.9 89.3 0.0 3.5
4. BD ( 1) S 1 - F 5 129.1 90.1 125.2 90.0 3.8 -- -- --
16. LP ( 2) F 2 -- -- 90.0 0.1 -- -- -- --
17. LP ( 3) F 2 -- -- 41.1 270.0 -- -- -- --
19. LP ( 2) F 3 -- -- 5.6 0.2 -- -- -- --
20. LP ( 3) F 3 -- -- 90.0 270.0 -- -- -- --
22. LP ( 2) F 4 -- -- 5.6 180.7 -- -- -- --
23. LP ( 3) F 4 -- -- 89.9 90.0 -- -- -- --
25. LP ( 2) F 5 -- -- 90.0 180.0 -- -- -- --
26. LP ( 3) F 5 -- -- 41.1 90.0 -- -- -- --
76. BD*( 1) S 1 - F 2 129.0 270.1 125.2 270.0 3.8 -- -- --
77. BD*( 1) S 1 - F 3 94.2 0.0 56.7 180.0 150.9 89.3 180.0 3.5
78. BD*( 1) S 1 - F 4 94.2 180.0 56.7 0.1 150.9 89.3 0.0 3.5
79. BD*( 1) S 1 - F 5 129.1 90.1 125.2 90.0 3.8 -- -- --
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) S 1 - F 2 / 34. RY*( 8) S 1 0.70 1.41 0.028 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 24.78 1.12 0.152 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 24.79 1.12 0.152 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.81 1.25 0.029 2. BD ( 1) S 1 - F 3 / 36. RY*( 1) F 2 0.78 2.52 0.041 2. BD ( 1) S 1 - F 3 / 66. RY*( 1) F 5 0.78 2.52 0.041 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 18.23 0.77 0.108 2. BD ( 1) S 1 - F 3 / 77. BD*( 1) S 1 - F 3 2.53 0.96 0.045 2. BD ( 1) S 1 - F 3 / 78. BD*( 1) S 1 - F 4 48.26 0.96 0.194 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 18.24 0.77 0.108 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.81 1.25 0.029 3. BD ( 1) S 1 - F 4 / 36. RY*( 1) F 2 0.78 2.52 0.040 3. BD ( 1) S 1 - F 4 / 66. RY*( 1) F 5 0.78 2.52 0.041 3. BD ( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 18.23 0.77 0.108 3. BD ( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 48.25 0.96 0.194 3. BD ( 1) S 1 - F 4 / 78. BD*( 1) S 1 - F 4 2.53 0.96 0.045 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 18.25 0.77 0.108 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.70 1.41 0.028 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 24.79 1.13 0.152 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 24.79 1.13 0.152 10. CR ( 1) F 2 / 77. BD*( 1) S 1 - F 3 0.52 24.85 0.105 10. CR ( 1) F 2 / 78. BD*( 1) S 1 - F 4 0.52 24.85 0.105 11. CR ( 1) F 3 / 78. BD*( 1) S 1 - F 4 1.90 24.80 0.201 12. CR ( 1) F 4 / 77. BD*( 1) S 1 - F 3 1.90 24.80 0.200 13. CR ( 1) F 5 / 77. BD*( 1) S 1 - F 3 0.52 24.85 0.105 13. CR ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.52 24.85 0.105 14. LP ( 1) S 1 / 46. RY*( 1) F 3 0.60 2.55 0.035 14. LP ( 1) S 1 / 56. RY*( 1) F 4 0.60 2.55 0.035 14. LP ( 1) S 1 / 76. BD*( 1) S 1 - F 2 0.91 0.76 0.024 14. LP ( 1) S 1 / 79. BD*( 1) S 1 - F 5 0.91 0.76 0.024 15. LP ( 1) F 2 / 32. RY*( 6) S 1 1.10 1.70 0.039 15. LP ( 1) F 2 / 33. RY*( 7) S 1 0.53 1.86 0.028 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 15. LP ( 1) F 2 / 78. BD*( 1) S 1 - F 4 1.26 1.45 0.039 16. LP ( 2) F 2 / 29. RY*( 3) S 1 2.48 1.12 0.047 16. LP ( 2) F 2 / 30. RY*( 4) S 1 1.01 1.07 0.030 16. LP ( 2) F 2 / 31. RY*( 5) S 1 0.56 0.91 0.020 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 3.82 0.74 0.049 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 3.82 0.74 0.049 17. LP ( 3) F 2 / 27. RY*( 1) S 1 0.84 0.92 0.025 17. LP ( 3) F 2 / 28. RY*( 2) S 1 4.07 1.05 0.059 17. LP ( 3) F 2 / 32. RY*( 6) S 1 0.65 0.99 0.023 17. LP ( 3) F 2 / 79. BD*( 1) S 1 - F 5 10.53 0.56 0.070 18. LP ( 1) F 3 / 31. RY*( 5) S 1 1.54 1.54 0.043 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 0.73 1.18 0.027 18. LP ( 1) F 3 / 78. BD*( 1) S 1 - F 4 5.40 1.36 0.079 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 0.73 1.18 0.027 19. LP ( 2) F 3 / 30. RY*( 4) S 1 3.84 1.05 0.057 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 1.46 0.53 0.026 19. LP ( 2) F 3 / 78. BD*( 1) S 1 - F 4 2.99 0.71 0.042 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 1.46 0.53 0.026 20. LP ( 3) F 3 / 29. RY*( 3) S 1 3.46 1.06 0.055 20. LP ( 3) F 3 / 76. BD*( 1) S 1 - F 2 4.25 0.49 0.042 20. LP ( 3) F 3 / 79. BD*( 1) S 1 - F 5 4.25 0.49 0.042 21. LP ( 1) F 4 / 31. RY*( 5) S 1 1.53 1.54 0.043 21. LP ( 1) F 4 / 76. BD*( 1) S 1 - F 2 0.73 1.18 0.027 21. LP ( 1) F 4 / 77. BD*( 1) S 1 - F 3 5.40 1.36 0.079 21. LP ( 1) F 4 / 79. BD*( 1) S 1 - F 5 0.73 1.18 0.027 22. LP ( 2) F 4 / 30. RY*( 4) S 1 3.84 1.05 0.057 22. LP ( 2) F 4 / 76. BD*( 1) S 1 - F 2 1.45 0.53 0.026 22. LP ( 2) F 4 / 77. BD*( 1) S 1 - F 3 2.99 0.71 0.042 22. LP ( 2) F 4 / 79. BD*( 1) S 1 - F 5 1.46 0.53 0.026 23. LP ( 3) F 4 / 29. RY*( 3) S 1 3.46 1.06 0.055 23. LP ( 3) F 4 / 76. BD*( 1) S 1 - F 2 4.25 0.49 0.042 23. LP ( 3) F 4 / 79. BD*( 1) S 1 - F 5 4.24 0.49 0.042 24. LP ( 1) F 5 / 32. RY*( 6) S 1 1.10 1.70 0.039 24. LP ( 1) F 5 / 33. RY*( 7) S 1 0.53 1.86 0.028 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 1.26 1.45 0.040 25. LP ( 2) F 5 / 29. RY*( 3) S 1 2.49 1.12 0.047 25. LP ( 2) F 5 / 30. RY*( 4) S 1 1.01 1.07 0.029 25. LP ( 2) F 5 / 31. RY*( 5) S 1 0.56 0.91 0.020 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 3.82 0.74 0.049 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 3.82 0.74 0.049 26. LP ( 3) F 5 / 27. RY*( 1) S 1 0.84 0.92 0.025 26. LP ( 3) F 5 / 28. RY*( 2) S 1 4.08 1.05 0.059 26. LP ( 3) F 5 / 32. RY*( 6) S 1 0.65 0.99 0.023 26. LP ( 3) F 5 / 76. BD*( 1) S 1 - F 2 10.55 0.56 0.070 76. BD*( 1) S 1 - F 2 / 27. RY*( 1) S 1 8.76 0.36 0.165 76. BD*( 1) S 1 - F 2 / 28. RY*( 2) S 1 0.76 0.50 0.059 76. BD*( 1) S 1 - F 2 / 33. RY*( 7) S 1 1.25 0.59 0.087 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.79 0.47 0.062 76. BD*( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 23.17 0.19 0.155 76. BD*( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 23.21 0.19 0.155 77. BD*( 1) S 1 - F 3 / 32. RY*( 6) S 1 0.73 0.24 0.045 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 5.33 0.29 0.135 78. BD*( 1) S 1 - F 4 / 32. RY*( 6) S 1 0.73 0.24 0.045 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 5.32 0.29 0.135 79. BD*( 1) S 1 - F 5 / 27. RY*( 1) S 1 8.78 0.36 0.166 79. BD*( 1) S 1 - F 5 / 28. RY*( 2) S 1 0.76 0.50 0.059 79. BD*( 1) S 1 - F 5 / 33. RY*( 7) S 1 1.25 0.59 0.087 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.79 0.47 0.062 79. BD*( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 23.24 0.19 0.155 79. BD*( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 23.24 0.19 0.155
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (F4S)
1. BD ( 1) S 1 - F 2 1.95073 -0.85822 78(g),77(g),34(g)
2. BD ( 1) S 1 - F 3 1.91604 -0.69232 78(g),79(g),76(g),77(g)
34(g),66(v),36(v)
3. BD ( 1) S 1 - F 4 1.91603 -0.69205 77(g),79(g),76(g),78(g)
34(g),66(v),36(v)
4. BD ( 1) S 1 - F 5 1.95073 -0.85876 77(g),78(g),34(g)
5. CR ( 1) S 1 2.00000 -86.79772
6. CR ( 2) S 1 1.99997 -10.53605
7. CR ( 3) S 1 1.99998 -6.17337
8. CR ( 4) S 1 1.99998 -6.17493
9. CR ( 5) S 1 1.99998 -6.16899
10. CR ( 1) F 2 1.99998 -24.58830 77(v),78(v)
11. CR ( 1) F 3 1.99998 -24.53145 78(v)
12. CR ( 1) F 4 1.99998 -24.53141 77(v)
13. CR ( 1) F 5 1.99998 -24.58830 78(v),77(v)
14. LP ( 1) S 1 1.99826 -0.67772 79(g),76(g),46(v),56(v)
15. LP ( 1) F 2 1.99766 -1.18750 77(v),78(v),32(v),33(v)
16. LP ( 2) F 2 1.96836 -0.47363 77(v),78(v),29(v),30(v)
31(v)
17. LP ( 3) F 2 1.93359 -0.47830 79(v),28(v),27(v),32(v)
18. LP ( 1) F 3 1.99784 -1.09732 78(v),31(v),76(v),79(v)
19. LP ( 2) F 3 1.96474 -0.44827 30(v),78(v),79(v),76(v)
20. LP ( 3) F 3 1.93296 -0.41259 76(v),79(v),29(v)
21. LP ( 1) F 4 1.99784 -1.09729 77(v),31(v),79(v),76(v)
22. LP ( 2) F 4 1.96475 -0.44821 30(v),77(v),79(v),76(v)
23. LP ( 3) F 4 1.93297 -0.41251 76(v),79(v),29(v)
24. LP ( 1) F 5 1.99766 -1.18745 78(v),77(v),32(v),33(v)
25. LP ( 2) F 5 1.96834 -0.47376 78(v),77(v),29(v),30(v)
31(v)
26. LP ( 3) F 5 1.93351 -0.47844 76(v),28(v),27(v),32(v)
27. RY*( 1) S 1 0.02980 0.44277
28. RY*( 2) S 1 0.01797 0.57551
29. RY*( 3) S 1 0.01746 0.64394
30. RY*( 4) S 1 0.01544 0.59781
31. RY*( 5) S 1 0.00555 0.43977
32. RY*( 6) S 1 0.00488 0.50823
33. RY*( 7) S 1 0.00139 0.67421
34. RY*( 8) S 1 0.00025 0.55299
35. RY*( 9) S 1 0.00001 3.75656
36. RY*( 1) F 2 0.00103 1.83042
37. RY*( 2) F 2 0.00058 1.44023
38. RY*( 3) F 2 0.00051 2.03764
39. RY*( 4) F 2 0.00021 1.81597
40. RY*( 5) F 2 0.00006 2.05562
41. RY*( 6) F 2 0.00005 1.78032
42. RY*( 7) F 2 0.00003 1.71634
43. RY*( 8) F 2 0.00001 2.10538
44. RY*( 9) F 2 0.00002 1.64430
45. RY*( 10) F 2 0.00000 2.92733
46. RY*( 1) F 3 0.00103 1.87204
47. RY*( 2) F 3 0.00023 1.45804
48. RY*( 3) F 3 0.00021 1.90556
49. RY*( 4) F 3 0.00008 1.53771
50. RY*( 5) F 3 0.00006 1.72664
51. RY*( 6) F 3 0.00003 1.81373
52. RY*( 7) F 3 0.00002 1.76730
53. RY*( 8) F 3 0.00001 1.80172
54. RY*( 9) F 3 0.00000 3.82558
55. RY*( 10) F 3 0.00000 1.93175
56. RY*( 1) F 4 0.00103 1.87212
57. RY*( 2) F 4 0.00023 1.45813
58. RY*( 3) F 4 0.00021 1.90516
59. RY*( 4) F 4 0.00008 1.53791
60. RY*( 5) F 4 0.00006 1.72680
61. RY*( 6) F 4 0.00003 1.81377
62. RY*( 7) F 4 0.00002 1.76719
63. RY*( 8) F 4 0.00001 1.80183
64. RY*( 9) F 4 0.00000 3.82518
65. RY*( 10) F 4 0.00000 1.93167
66. RY*( 1) F 5 0.00103 1.83072
67. RY*( 2) F 5 0.00058 1.44013
68. RY*( 3) F 5 0.00051 2.03743
69. RY*( 4) F 5 0.00021 1.81673
70. RY*( 5) F 5 0.00006 2.05590
71. RY*( 6) F 5 0.00005 1.78027
72. RY*( 7) F 5 0.00003 1.71656
73. RY*( 8) F 5 0.00001 2.10585
74. RY*( 9) F 5 0.00002 1.64384
75. RY*( 10) F 5 0.00000 2.92723
76. BD*( 1) S 1 - F 2 0.15547 0.07973 79(g),78(g),77(g),27(g)
33(g),34(g),28(g)
77. BD*( 1) S 1 - F 3 0.13312 0.26668 78(g),79(g),76(g),34(g)
32(g)
78. BD*( 1) S 1 - F 4 0.13314 0.26657 77(g),79(g),76(g),34(g)
32(g)
79. BD*( 1) S 1 - F 5 0.15534 0.08011 76(g),77(g),78(g),27(g)
33(g),34(g),28(g)
-------------------------------
Total Lewis 51.32184 ( 98.6958%)
Valence non-Lewis 0.57708 ( 1.1098%)
Rydberg non-Lewis 0.10109 ( 0.1944%)
-------------------------------
Total unit 1 52.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -4.4554 -0.0020 -0.0015 0.0024 5.4948 10.9204
Low frequencies --- 189.2923 330.2361 435.0957
Diagonal vibrational polarizability:
21.2219586 7.9985087 6.5179586
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
A A A
Frequencies -- 189.2920 330.2361 435.0957
Red. masses -- 19.0020 20.7758 18.9984
Frc consts -- 0.4012 1.3349 2.1190
IR Inten -- 0.4974 9.8714 0.0002
Atom AN X Y Z X Y Z X Y Z
1 16 0.00 0.00 0.02 0.00 0.37 0.00 0.00 0.00 0.00
2 9 0.00 -0.36 0.42 0.00 0.27 0.16 0.57 0.00 0.00
3 9 -0.05 0.00 -0.44 0.00 -0.58 0.00 0.00 -0.42 0.00
4 9 0.05 0.00 -0.44 0.00 -0.58 0.00 0.00 0.42 0.00
5 9 0.00 0.36 0.42 0.00 0.27 -0.16 -0.57 0.00 0.00
4 5 6
A A A
Frequencies -- 487.8312 495.8632 584.5104
Red. masses -- 21.1886 19.4901 19.0630
Frc consts -- 2.9709 2.8235 3.8373
IR Inten -- 20.4602 2.0768 2.7623
Atom AN X Y Z X Y Z X Y Z
1 16 0.00 0.00 0.41 -0.19 0.00 0.00 0.00 0.00 -0.07
2 9 0.00 0.51 0.03 0.52 0.00 0.00 0.00 0.13 0.12
3 9 -0.10 0.00 -0.37 -0.36 0.00 -0.29 0.68 0.00 -0.06
4 9 0.11 0.00 -0.37 -0.36 0.00 0.29 -0.68 0.00 -0.06
5 9 0.00 -0.51 0.03 0.52 0.00 0.00 0.00 -0.13 0.12
7 8 9
A A A
Frequencies -- 807.6951 850.9385 866.5261
Red. masses -- 25.1419 23.0158 23.1311
Frc consts -- 9.6637 9.8191 10.2332
IR Inten -- 508.9444 149.6318 100.8531
Atom AN X Y Z X Y Z X Y Z
1 16 0.69 0.00 0.00 0.00 0.56 0.02 0.00 -0.02 0.56
2 9 -0.08 0.00 0.00 0.00 -0.47 -0.38 0.00 -0.36 -0.39
3 9 -0.50 0.00 0.08 0.01 -0.01 0.00 0.19 0.00 -0.08
4 9 -0.50 0.00 -0.08 -0.01 -0.01 0.00 -0.19 0.00 -0.08
5 9 -0.08 0.00 0.00 0.00 -0.44 0.36 0.00 0.39 -0.41
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 16 and mass 31.97207
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
Atom 5 has atomic number 9 and mass 18.99840
Molecular mass: 107.96568 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 286.26581 455.60685 585.52705
X 1.00000 0.00000 0.00000
Y 0.00000 1.00000 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.30256 0.19011 0.14792
Rotational constants (GHZ): 6.30442 3.96118 3.08225
Zero-point vibrational energy 30193.7 (Joules/Mol)
7.21646 (Kcal/Mol)
Warning -- explicit consideration of 6 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 272.35 475.14 626.00 701.88 713.44
(Kelvin) 840.98 1162.09 1224.31 1246.74
Zero-point correction= 0.011500 (Hartree/Particle)
Thermal correction to Energy= 0.016402
Thermal correction to Enthalpy= 0.017347
Thermal correction to Gibbs Free Energy= -0.017094
Sum of electronic and zero-point Energies= -797.448024
Sum of electronic and thermal Energies= -797.443122
Sum of electronic and thermal Enthalpies= -797.442178
Sum of electronic and thermal Free Energies= -797.476618
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 10.293 16.182 72.485
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 39.947
Rotational 0.889 2.981 25.838
Vibrational 8.515 10.220 6.701
Vibration 1 0.633 1.855 2.235
Vibration 2 0.713 1.615 1.259
Vibration 3 0.796 1.394 0.842
Vibration 4 0.844 1.277 0.689
Vibration 5 0.851 1.259 0.669
Vibration 6 0.941 1.065 0.477
Q Log10(Q) Ln(Q)
Total Bot 0.728581D+08 7.862478 18.104024
Total V=0 0.141963D+14 13.152175 30.284001
Vib (Bot) 0.167030D-04 -4.777206 -10.999923
Vib (Bot) 1 0.105758D+01 0.024314 0.055985
Vib (Bot) 2 0.565714D+00 -0.247403 -0.569667
Vib (Bot) 3 0.398864D+00 -0.399175 -0.919135
Vib (Bot) 4 0.340527D+00 -0.467849 -1.077262
Vib (Bot) 5 0.332663D+00 -0.477995 -1.100624
Vib (Bot) 6 0.259522D+00 -0.585826 -1.348914
Vib (V=0) 0.325455D+01 0.512491 1.180054
Vib (V=0) 1 0.166982D+01 0.222670 0.512716
Vib (V=0) 2 0.125500D+01 0.098645 0.227139
Vib (V=0) 3 0.113960D+01 0.056754 0.130680
Vib (V=0) 4 0.110494D+01 0.043341 0.099795
Vib (V=0) 5 0.110055D+01 0.041611 0.095814
Vib (V=0) 6 0.106334D+01 0.026672 0.061415
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.440944D+08 7.644384 17.601844
Rotational 0.989236D+05 4.995300 11.502103
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 16 -0.000166889 -0.000242532 0.000045515
2 9 0.000225927 0.000145988 -0.000202444
3 9 0.000054816 0.000015809 0.000076533
4 9 -0.000092890 -0.000006985 0.000019115
5 9 -0.000020964 0.000087720 0.000061281
-------------------------------------------------------------------
Cartesian Forces: Max 0.000242532 RMS 0.000124400
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000321193 RMS 0.000114520
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 R4 A1
R1 0.31988
R2 0.02113 0.24076
R3 0.02105 0.02150 0.24051
R4 0.01017 0.02110 0.02116 0.32066
A1 0.00429 0.00812 -0.01069 0.00403 0.05924
A2 0.00424 -0.01080 0.00809 0.00385 -0.04815
A3 0.00398 -0.00210 -0.00205 0.00825 0.02026
A4 0.01299 -0.00424 -0.00430 0.01355 0.01843
A5 0.00413 0.01943 -0.02253 0.00494 -0.01966
A6 0.00413 -0.02232 0.01949 0.00517 0.03408
D1 -0.00306 -0.00043 -0.00038 0.00566 0.00136
D2 -0.00504 -0.01260 0.01564 -0.00470 -0.05525
D3 0.00499 -0.01571 0.01258 0.00456 -0.04320
D4 0.01003 -0.00312 -0.00307 0.00925 0.01204
A2 A3 A4 A5 A6
A2 0.05962
A3 0.02030 0.22236
A4 0.01788 0.06534 0.05863
A5 0.03362 0.03361 0.02230 0.21109
A6 -0.02026 0.03360 0.02265 -0.19315 0.21169
D1 0.00135 0.00511 0.00530 0.00225 0.00230
D2 0.04329 -0.01487 -0.01979 -0.02308 0.00843
D3 0.05549 0.01478 0.01928 -0.00892 0.02257
D4 0.01220 0.02965 0.03907 0.01416 0.01415
D1 D2 D3 D4
D1 0.00548
D2 -0.00157 0.06062
D3 0.00157 0.04700 0.06076
D4 0.00314 -0.01362 0.01376 0.02738
ITU= 0
Eigenvalues --- 0.00500 0.07146 0.17227 0.23698 0.24396
Eigenvalues --- 0.28069 0.31045 0.35513 0.42272
Angle between quadratic step and forces= 43.13 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00050665 RMS(Int)= 0.00000049
Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.01355 -0.00032 0.00000 -0.00100 -0.00100 3.01255
R2 3.16021 0.00008 0.00000 0.00045 0.00045 3.16065
R3 3.16060 0.00000 0.00000 0.00005 0.00005 3.16065
R4 3.01276 -0.00006 0.00000 -0.00021 -0.00021 3.01255
A1 1.52384 0.00008 0.00000 0.00022 0.00022 1.52406
A2 1.52454 -0.00009 0.00000 -0.00048 -0.00048 1.52406
A3 1.77871 0.00007 0.00000 0.00042 0.00042 1.77913
A4 2.99326 -0.00001 0.00000 -0.00017 -0.00017 2.99309
A5 1.52437 -0.00014 0.00000 -0.00031 -0.00031 1.52406
A6 1.52366 0.00014 0.00000 0.00040 0.00040 1.52406
D1 -0.89219 0.00001 0.00000 0.00128 0.00128 -0.89091
D2 -1.51294 -0.00005 0.00000 -0.00014 -0.00014 -1.51307
D3 1.51351 -0.00007 0.00000 -0.00043 -0.00043 1.51307
D4 3.02644 -0.00002 0.00000 -0.00030 -0.00030 3.02615
Item Value Threshold Converged?
Maximum Force 0.000321 0.000450 YES
RMS Force 0.000115 0.000300 YES
Maximum Displacement 0.001071 0.001800 YES
RMS Displacement 0.000507 0.001200 YES
Predicted change in Energy=-3.096919D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5947 -DE/DX = -0.0003 !
! R2 R(1,3) 1.6723 -DE/DX = 0.0001 !
! R3 R(1,4) 1.6725 -DE/DX = 0.0 !
! R4 R(1,5) 1.5943 -DE/DX = -0.0001 !
! A1 A(2,1,3) 87.3096 -DE/DX = 0.0001 !
! A2 A(2,1,4) 87.3498 -DE/DX = -0.0001 !
! A3 A(2,1,5) 101.9124 -DE/DX = 0.0001 !
! A4 A(3,1,4) 171.5011 -DE/DX = 0.0 !
! A5 A(3,1,5) 87.3399 -DE/DX = -0.0001 !
! A6 A(4,1,5) 87.2995 -DE/DX = 0.0001 !
! D1 D(2,1,4,3) -51.1187 -DE/DX = 0.0 !
! D2 D(2,1,5,3) -86.685 -DE/DX = -0.0001 !
! D3 D(2,1,5,4) 86.7176 -DE/DX = -0.0001 !
! D4 D(3,1,5,4) 173.4025 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|F4S1|SJL1218 |14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||sf4 optimisation||0,1|S,-0.5057300875,0.6909515308,- 0.2830874894|F,-1.7493345085,-0.1524156011,0.2510096332|F,-0.289740294 2,1.219456019,1.2887432177|F,-0.7252956701,-0.0657912559,-1.7583649358 |F,0.7057786603,-0.3146825028,-0.0327130358||Version=EM64W-G09RevD.01| State=1-A|HF=-797.4595244|RMSD=1.421e-009|RMSF=1.244e-004|ZeroPoint=0. 0115002|Thermal=0.0164024|Dipole=0.0060162,0.3214187,-0.1358717|Dipole Deriv=1.7692649,0.0744338,0.180596,0.0742567,1.8886779,0.5650374,0.180 6485,0.5651886,2.9896878,-0.627322,-0.1984127,0.1252196,-0.3978721,-0. 4142666,0.089423,0.2095654,0.060994,-0.3929106,-0.2675903,-0.0506336,- 0.1206657,-0.0243861,-0.3972638,-0.1274921,-0.1358509,-0.3555131,-1.22 44978,-0.2686683,-0.056706,-0.1259764,-0.0830381,-0.5797339,-0.532908, -0.1111572,-0.3050657,-1.0410457,-0.6056843,0.2313185,-0.0591735,0.431 0396,-0.4974136,0.0059396,-0.1432059,0.0343961,-0.3312338|Polar=22.116 4737,0.2155432,18.8199307,0.6955811,3.6929955,25.9902362|PG=C01 [X(F4S 1)]|NImag=0||0.40620383,0.00512222,0.47908445,0.01027037,0.00546926,0. 49007932,-0.17324974,-0.09266005,0.05502649,0.20773787,-0.12379279,-0. 13697236,0.04935422,0.12462292,0.11534814,0.06819712,0.04493092,-0.090 69030,-0.06895330,-0.02730277,0.11415453,-0.03336488,-0.00224846,-0.01 987512,-0.01562471,-0.01853495,-0.02839038,0.05152132,-0.00189638,-0.0 5228823,-0.00430396,-0.02331596,-0.01046880,-0.02588097,0.00870154,0.0 6979689,-0.02009552,-0.00736138,-0.20090908,-0.00936662,-0.01282011,0. 00485091,0.02330232,0.06280288,0.21421552,-0.03377189,-0.01436092,-0.0 1638333,-0.00252674,0.00965560,0.02946784,-0.00042575,0.00071243,-0.00 326059,0.05158733,-0.01474089,-0.12246563,-0.07560582,-0.00379905,0.01 649060,0.01199290,-0.00230010,0.00821401,-0.02469163,0.01060732,0.0810 4974,-0.01621508,-0.07256592,-0.13011792,0.01817472,-0.00364954,-0.035 03432,-0.00154367,0.00147270,-0.01434399,0.02277632,0.07369488,0.20265 227,-0.16581732,0.10414720,-0.02903841,-0.01633668,0.00804922,-0.00032 127,-0.00210598,0.01579837,0.00942040,-0.01486296,0.01023273,-0.023192 30,0.19912295,0.13530784,-0.16735822,0.02508630,-0.00484787,0.01560242 ,-0.00374008,0.01438197,-0.01525387,-0.01792975,-0.00661442,0.01671129 ,0.00104788,-0.13822752,0.15029838,-0.04215689,0.02952713,-0.06836202, 0.00511870,-0.00558179,0.00671919,0.02650684,-0.03409065,-0.00381336,- 0.03260023,0.01460966,-0.02315604,0.04313158,-0.00446435,0.08861223||0 .00016689,0.00024253,-0.00004552,-0.00022593,-0.00014599,0.00020244,-0 .00005482,-0.00001581,-0.00007653,0.00009289,0.00000699,-0.00001911,0. 00002096,-0.00008772,-0.00006128|||@
NOT WHAT WE DID SHALL BE THE TEST
WHEN ACT AND WILL ARE DONE,
BUT WHAT OUR LORD INFERS WE WOULD-
HAD WE DIVINER BEEN.
EMILY DICKINSON POEMS NO. CLXXV
Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds.
File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Mar 14 11:22:31 2019.