[molpro-user] error writing in CCSD(T)
Jose Antonio Gamez Martinez
joseantonio.gamez at uam.es
Wed Oct 7 17:29:36 BST 2009
Hi, all:
I get what seems a disk writing error when performing a ccsd(t) calculation
with a aqvz basis set.
Memory used in sort: 32.29 MW
ERROR WRITING 32768 WORDS AT OFFSET 1361575936. TO FILE24
IMPLEMENTATION=eaf FILE HANDLE= 3 IERR= -1999
? Error
? I/O error
? The problem occurs in writew
However, I have plenty of disk space. Any of you have a comment on that?
I also attach the full output
Thanks for your help
Cheers,
José
--
José A. Gámez Martínez
Departamento de Química, C-9
Universidad Autónoma de Madrid
Cantoblanco, 28049-Madrid. Spain
Phone: +34-91-497-3854
FAX: +34-91-497-5238
-------------- next part --------------
Primary working directories: /scratch/gamez/CH3S.QZ
Secondary working directories: /scratch/gamez/CH3S.QZ
CPU=
ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15
00.000000:1500.000000:1500.000000:1500.000000 MHz
Using default tuning parameters for Itanium
mxmblk= 64 mxmbln= 64 ncache= 393216 mindgm= 33 mindgv= 33 mindgc= 11 mindgl= 6 mindgr= 7 noblas=0 nroll=4 minvec=7
default implementation of scratch files=df
***,CCSD(T) calculation fo CH3S
print,basis
geomtyp=xyz
geometry={
5
CH3S geometry
S -0.889978 -0.569561 -0.405003
C -1.864896 0.801773 0.268070
H -1.476549 1.769636 -0.058213
H -2.880918 0.693889 -0.135280
H -1.929433 0.754484 1.357735
}
basis=aug-cc-pvqz
{uhf,
wf,25,1,1;
print,orbitals}
put,molden,CH3S.molden
{pop;
density,2200.2,spin}
rhf
uccsd(t)
Variables initialized (517), CPU time= 0.00 sec
Commands initialized (293), CPU time= 0.02 sec, 434 directives.
Default parameters read. Elapsed time= 0.05 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2006.1 linked 6 Sep 2006 12:56:46
**********************************************************************************************************************************
LABEL * CCSD(T) calculation fo CH3S
Linux-2.6.5-7.286-sn2/poseidon(ia64) 64 bit version (ifort9.0/scs_i8) DATE: 8-Jul-09 TIME: 19:47:10
**********************************************************************************************************************************
Patch level: 29
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
Variable memory set to 350000000 words, buffer space 230000 words
SETTING BASIS = AUG-CC-PVQZ
Recomputing integrals since basis changed
Using spherical harmonics
Library entry S S aug-cc-pVQZ selected for orbital group 1
Library entry S P aug-cc-pVQZ selected for orbital group 1
Library entry S D aug-cc-pVQZ selected for orbital group 1
Library entry S F aug-cc-pVQZ selected for orbital group 1
Library entry S G aug-cc-pVQZ selected for orbital group 1
Library entry C S aug-cc-pVQZ selected for orbital group 2
Library entry C P aug-cc-pVQZ selected for orbital group 2
Library entry C D aug-cc-pVQZ selected for orbital group 2
Library entry C F aug-cc-pVQZ selected for orbital group 2
Library entry C G aug-cc-pVQZ selected for orbital group 2
Library entry H S aug-cc-pVQZ selected for orbital group 3
Library entry H P aug-cc-pVQZ selected for orbital group 3
Library entry H D aug-cc-pVQZ selected for orbital group 3
Library entry H F aug-cc-pVQZ selected for orbital group 3
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 S 16.00 -1.681814556 -1.076314224 -0.765344695
2 C 6.00 -3.524142437 1.515131275 0.506578846
3 H 1.00 -2.790273019 3.344127140 -0.110006619
4 H 1.00 -5.444145616 1.311260076 -0.255642132
5 H 1.00 -3.646099683 1.425768023 2.565747115
Bond lengths in Bohr (Angstrom)
1-2 3.424551254 2-3 2.064937731 2-4 2.075802613 2-5 2.064711438
(1.812194611) (1.092718068) (1.098467516) (1.092598319)
Bond angles
1-2-3 111.60242395 1-2-4 106.67231645 1-2-5 111.68114301 3-2-4 107.82251290
3-2-5 110.92368385 4-2-5 107.89795407
BASIS DATA
Nr Sym Nuc Type Exponents Contraction coefficients
1.1 A 1 1s 727800.000000 0.000024 -0.000007 0.000002 0.000000 0.000000 0.000000
2.1 A 109000.000000 0.000183 -0.000051 0.000015 0.000000 0.000000 0.000000
3.1 A 24800.000000 0.000964 -0.000267 0.000078 0.000000 0.000000 0.000000
4.1 A 7014.000000 0.004065 -0.001126 0.000327 0.000000 0.000000 0.000000
5.1 A 2278.000000 0.014697 -0.004112 0.001197 0.000000 0.000000 0.000000
6.1 A 814.700000 0.046508 -0.013245 0.003848 0.000000 0.000000 0.000000
313.400000 0.125508 -0.037700 0.011054 0.000000 0.000000 0.000000
127.700000 0.268433 -0.089855 0.026464 0.000000 0.000000 0.000000
54.480000 0.384809 -0.167098 0.050877 0.000000 0.000000 0.000000
23.850000 0.265372 -0.169354 0.053003 0.000000 0.000000 0.000000
9.428000 0.043733 0.127824 -0.042552 0.000000 0.000000 0.000000
4.290000 -0.003788 0.564862 -0.250853 0.000000 0.000000 0.000000
1.909000 0.002181 0.431767 -0.333152 0.000000 0.000000 0.000000
0.627000 -0.000837 0.038940 0.263796 1.000000 0.000000 0.000000
0.287300 0.000448 -0.007303 0.666849 0.000000 1.000000 0.000000
0.117200 -0.000125 0.001923 0.288451 0.000000 0.000000 1.000000
7.1 A 1 1s 0.042800 1.000000
8.1 A 1 2px 1546.000000 0.000441
366.400000 0.003776
118.400000 0.019836
44.530000 0.074206
18.380000 0.197327
7.965000 0.351851
3.541000 0.378687
1.591000 0.170931
0.620500 0.015159
0.242000 0.000067
0.090140 0.000405
9.1 A 1 2py 1546.000000 0.000441
366.400000 0.003776
118.400000 0.019836
44.530000 0.074206
18.380000 0.197327
7.965000 0.351851
3.541000 0.378687
1.591000 0.170931
0.620500 0.015159
0.242000 0.000067
0.090140 0.000405
10.1 A 1 2pz 1546.000000 0.000441
366.400000 0.003776
118.400000 0.019836
44.530000 0.074206
18.380000 0.197327
7.965000 0.351851
3.541000 0.378687
1.591000 0.170931
0.620500 0.015159
0.242000 0.000067
0.090140 0.000405
11.1 A 1 2px 1546.000000 -0.000113
366.400000 -0.000959
118.400000 -0.005135
44.530000 -0.019264
18.380000 -0.053598
7.965000 -0.096033
3.541000 -0.118183
1.591000 0.009232
0.620500 0.358841
0.242000 0.525818
0.090140 0.248872
12.1 A 1 2py 1546.000000 -0.000113
366.400000 -0.000959
118.400000 -0.005135
44.530000 -0.019264
18.380000 -0.053598
7.965000 -0.096033
3.541000 -0.118183
1.591000 0.009232
0.620500 0.358841
0.242000 0.525818
0.090140 0.248872
13.1 A 1 2pz 1546.000000 -0.000113
366.400000 -0.000959
118.400000 -0.005135
44.530000 -0.019264
18.380000 -0.053598
7.965000 -0.096033
3.541000 -0.118183
1.591000 0.009232
0.620500 0.358841
0.242000 0.525818
0.090140 0.248872
14.1 A 1 2px 1546.000000 0.000000
366.400000 0.000000
118.400000 0.000000
44.530000 0.000000
18.380000 0.000000
7.965000 0.000000
3.541000 0.000000
1.591000 0.000000
0.620500 1.000000
0.242000 0.000000
0.090140 0.000000
15.1 A 1 2py 1546.000000 0.000000
366.400000 0.000000
118.400000 0.000000
44.530000 0.000000
18.380000 0.000000
7.965000 0.000000
3.541000 0.000000
1.591000 0.000000
0.620500 1.000000
0.242000 0.000000
0.090140 0.000000
16.1 A 1 2pz 1546.000000 0.000000
366.400000 0.000000
118.400000 0.000000
44.530000 0.000000
18.380000 0.000000
7.965000 0.000000
3.541000 0.000000
1.591000 0.000000
0.620500 1.000000
0.242000 0.000000
0.090140 0.000000
17.1 A 1 2px 1546.000000 0.000000
366.400000 0.000000
118.400000 0.000000
44.530000 0.000000
18.380000 0.000000
7.965000 0.000000
3.541000 0.000000
1.591000 0.000000
0.620500 0.000000
0.242000 1.000000
0.090140 0.000000
18.1 A 1 2py 1546.000000 0.000000
366.400000 0.000000
118.400000 0.000000
44.530000 0.000000
18.380000 0.000000
7.965000 0.000000
3.541000 0.000000
1.591000 0.000000
0.620500 0.000000
0.242000 1.000000
0.090140 0.000000
19.1 A 1 2pz 1546.000000 0.000000
366.400000 0.000000
118.400000 0.000000
44.530000 0.000000
18.380000 0.000000
7.965000 0.000000
3.541000 0.000000
1.591000 0.000000
0.620500 0.000000
0.242000 1.000000
0.090140 0.000000
20.1 A 1 2px 1546.000000 0.000000
366.400000 0.000000
118.400000 0.000000
44.530000 0.000000
18.380000 0.000000
7.965000 0.000000
3.541000 0.000000
1.591000 0.000000
0.620500 0.000000
0.242000 0.000000
0.090140 1.000000
21.1 A 1 2py 1546.000000 0.000000
366.400000 0.000000
118.400000 0.000000
44.530000 0.000000
18.380000 0.000000
7.965000 0.000000
3.541000 0.000000
1.591000 0.000000
0.620500 0.000000
0.242000 0.000000
0.090140 1.000000
22.1 A 1 2pz 1546.000000 0.000000
366.400000 0.000000
118.400000 0.000000
44.530000 0.000000
18.380000 0.000000
7.965000 0.000000
3.541000 0.000000
1.591000 0.000000
0.620500 0.000000
0.242000 0.000000
0.090140 1.000000
23.1 A 1 2px 0.031700 1.000000
24.1 A 1 2py 0.031700 1.000000
25.1 A 1 2pz 0.031700 1.000000
26.1 A 1 3d0 0.203000 1.000000
27.1 A 1 3d2- 0.203000 1.000000
28.1 A 1 3d1+ 0.203000 1.000000
29.1 A 1 3d2+ 0.203000 1.000000
30.1 A 1 3d1- 0.203000 1.000000
31.1 A 1 3d0 0.504000 1.000000
32.1 A 1 3d2- 0.504000 1.000000
33.1 A 1 3d1+ 0.504000 1.000000
34.1 A 1 3d2+ 0.504000 1.000000
35.1 A 1 3d1- 0.504000 1.000000
36.1 A 1 3d0 1.250000 1.000000
37.1 A 1 3d2- 1.250000 1.000000
38.1 A 1 3d1+ 1.250000 1.000000
39.1 A 1 3d2+ 1.250000 1.000000
40.1 A 1 3d1- 1.250000 1.000000
41.1 A 1 3d0 0.074800 1.000000
42.1 A 1 3d2- 0.074800 1.000000
43.1 A 1 3d1+ 0.074800 1.000000
44.1 A 1 3d2+ 0.074800 1.000000
45.1 A 1 3d1- 0.074800 1.000000
46.1 A 1 4f1+ 0.335000 1.000000
47.1 A 1 4f1- 0.335000 1.000000
48.1 A 1 4f0 0.335000 1.000000
49.1 A 1 4f3+ 0.335000 1.000000
50.1 A 1 4f2- 0.335000 1.000000
51.1 A 1 4f3- 0.335000 1.000000
52.1 A 1 4f2+ 0.335000 1.000000
53.1 A 1 4f1+ 0.869000 1.000000
54.1 A 1 4f1- 0.869000 1.000000
55.1 A 1 4f0 0.869000 1.000000
56.1 A 1 4f3+ 0.869000 1.000000
57.1 A 1 4f2- 0.869000 1.000000
58.1 A 1 4f3- 0.869000 1.000000
59.1 A 1 4f2+ 0.869000 1.000000
60.1 A 1 4f1+ 0.140000 1.000000
61.1 A 1 4f1- 0.140000 1.000000
62.1 A 1 4f0 0.140000 1.000000
63.1 A 1 4f3+ 0.140000 1.000000
64.1 A 1 4f2- 0.140000 1.000000
65.1 A 1 4f3- 0.140000 1.000000
66.1 A 1 4f2+ 0.140000 1.000000
67.1 A 1 5g0 0.683000 1.000000
68.1 A 1 5g2- 0.683000 1.000000
69.1 A 1 5g1+ 0.683000 1.000000
70.1 A 1 5g4+ 0.683000 1.000000
71.1 A 1 5g1- 0.683000 1.000000
72.1 A 1 5g2+ 0.683000 1.000000
73.1 A 1 5g4- 0.683000 1.000000
74.1 A 1 5g3+ 0.683000 1.000000
75.1 A 1 5g3- 0.683000 1.000000
76.1 A 1 5g0 0.297000 1.000000
77.1 A 1 5g2- 0.297000 1.000000
78.1 A 1 5g1+ 0.297000 1.000000
79.1 A 1 5g4+ 0.297000 1.000000
80.1 A 1 5g1- 0.297000 1.000000
81.1 A 1 5g2+ 0.297000 1.000000
82.1 A 1 5g4- 0.297000 1.000000
83.1 A 1 5g3+ 0.297000 1.000000
84.1 A 1 5g3- 0.297000 1.000000
85.1 A 2 1s 33980.000000 0.000091 -0.000019 0.000000 0.000000 0.000000
86.1 A 5089.000000 0.000704 -0.000151 0.000000 0.000000 0.000000
87.1 A 1157.000000 0.003693 -0.000785 0.000000 0.000000 0.000000
88.1 A 326.600000 0.015360 -0.003324 0.000000 0.000000 0.000000
89.1 A 106.100000 0.052929 -0.011512 0.000000 0.000000 0.000000
38.110000 0.147043 -0.034160 0.000000 0.000000 0.000000
14.750000 0.305631 -0.077173 0.000000 0.000000 0.000000
6.035000 0.399345 -0.141493 0.000000 0.000000 0.000000
2.530000 0.217051 -0.118019 0.000000 0.000000 0.000000
0.735500 0.015894 0.273806 1.000000 0.000000 0.000000
0.290500 -0.003084 0.586510 0.000000 1.000000 0.000000
0.111100 0.000978 0.285430 0.000000 0.000000 1.000000
90.1 A 2 1s 0.041450 1.000000
91.1 A 2 2px 34.510000 0.005378
7.915000 0.036132
2.368000 0.142493
0.813200 0.342150
0.289000 0.463864
0.100700 0.250028
92.1 A 2 2py 34.510000 0.005378
7.915000 0.036132
2.368000 0.142493
0.813200 0.342150
0.289000 0.463864
0.100700 0.250028
93.1 A 2 2pz 34.510000 0.005378
7.915000 0.036132
2.368000 0.142493
0.813200 0.342150
0.289000 0.463864
0.100700 0.250028
94.1 A 2 2px 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 1.000000
0.289000 0.000000
0.100700 0.000000
95.1 A 2 2py 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 1.000000
0.289000 0.000000
0.100700 0.000000
96.1 A 2 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 1.000000
0.289000 0.000000
0.100700 0.000000
97.1 A 2 2px 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 1.000000
0.100700 0.000000
98.1 A 2 2py 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 1.000000
0.100700 0.000000
99.1 A 2 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 1.000000
0.100700 0.000000
100.1 A 2 2px 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 0.000000
0.100700 1.000000
101.1 A 2 2py 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 0.000000
0.100700 1.000000
102.1 A 2 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 0.000000
0.100700 1.000000
103.1 A 2 2px 0.032180 1.000000
104.1 A 2 2py 0.032180 1.000000
105.1 A 2 2pz 0.032180 1.000000
106.1 A 2 3d0 1.848000 1.000000
107.1 A 2 3d2- 1.848000 1.000000
108.1 A 2 3d1+ 1.848000 1.000000
109.1 A 2 3d2+ 1.848000 1.000000
110.1 A 2 3d1- 1.848000 1.000000
111.1 A 2 3d0 0.649000 1.000000
112.1 A 2 3d2- 0.649000 1.000000
113.1 A 2 3d1+ 0.649000 1.000000
114.1 A 2 3d2+ 0.649000 1.000000
115.1 A 2 3d1- 0.649000 1.000000
116.1 A 2 3d0 0.228000 1.000000
117.1 A 2 3d2- 0.228000 1.000000
118.1 A 2 3d1+ 0.228000 1.000000
119.1 A 2 3d2+ 0.228000 1.000000
120.1 A 2 3d1- 0.228000 1.000000
121.1 A 2 3d0 0.076600 1.000000
122.1 A 2 3d2- 0.076600 1.000000
123.1 A 2 3d1+ 0.076600 1.000000
124.1 A 2 3d2+ 0.076600 1.000000
125.1 A 2 3d1- 0.076600 1.000000
126.1 A 2 4f1+ 1.419000 1.000000
127.1 A 2 4f1- 1.419000 1.000000
128.1 A 2 4f0 1.419000 1.000000
129.1 A 2 4f3+ 1.419000 1.000000
130.1 A 2 4f2- 1.419000 1.000000
131.1 A 2 4f3- 1.419000 1.000000
132.1 A 2 4f2+ 1.419000 1.000000
133.1 A 2 4f1+ 0.485000 1.000000
134.1 A 2 4f1- 0.485000 1.000000
135.1 A 2 4f0 0.485000 1.000000
136.1 A 2 4f3+ 0.485000 1.000000
137.1 A 2 4f2- 0.485000 1.000000
138.1 A 2 4f3- 0.485000 1.000000
139.1 A 2 4f2+ 0.485000 1.000000
140.1 A 2 4f1+ 0.187000 1.000000
141.1 A 2 4f1- 0.187000 1.000000
142.1 A 2 4f0 0.187000 1.000000
143.1 A 2 4f3+ 0.187000 1.000000
144.1 A 2 4f2- 0.187000 1.000000
145.1 A 2 4f3- 0.187000 1.000000
146.1 A 2 4f2+ 0.187000 1.000000
147.1 A 2 5g0 1.011000 1.000000
148.1 A 2 5g2- 1.011000 1.000000
149.1 A 2 5g1+ 1.011000 1.000000
150.1 A 2 5g4+ 1.011000 1.000000
151.1 A 2 5g1- 1.011000 1.000000
152.1 A 2 5g2+ 1.011000 1.000000
153.1 A 2 5g4- 1.011000 1.000000
154.1 A 2 5g3+ 1.011000 1.000000
155.1 A 2 5g3- 1.011000 1.000000
156.1 A 2 5g0 0.424000 1.000000
157.1 A 2 5g2- 0.424000 1.000000
158.1 A 2 5g1+ 0.424000 1.000000
159.1 A 2 5g4+ 0.424000 1.000000
160.1 A 2 5g1- 0.424000 1.000000
161.1 A 2 5g2+ 0.424000 1.000000
162.1 A 2 5g4- 0.424000 1.000000
163.1 A 2 5g3+ 0.424000 1.000000
164.1 A 2 5g3- 0.424000 1.000000
165.1 A 3 1s 82.640000 0.002006 0.000000 0.000000 0.000000
166.1 A 12.410000 0.015343 0.000000 0.000000 0.000000
167.1 A 2.824000 0.075579 0.000000 0.000000 0.000000
168.1 A 0.797700 0.256875 1.000000 0.000000 0.000000
0.258100 0.497368 0.000000 1.000000 0.000000
0.089890 0.296133 0.000000 0.000000 1.000000
169.1 A 3 1s 0.023630 1.000000
170.1 A 3 2px 2.292000 1.000000
171.1 A 3 2py 2.292000 1.000000
172.1 A 3 2pz 2.292000 1.000000
173.1 A 3 2px 0.838000 1.000000
174.1 A 3 2py 0.838000 1.000000
175.1 A 3 2pz 0.838000 1.000000
176.1 A 3 2px 0.292000 1.000000
177.1 A 3 2py 0.292000 1.000000
178.1 A 3 2pz 0.292000 1.000000
179.1 A 3 2px 0.084800 1.000000
180.1 A 3 2py 0.084800 1.000000
181.1 A 3 2pz 0.084800 1.000000
182.1 A 3 3d0 2.062000 1.000000
183.1 A 3 3d2- 2.062000 1.000000
184.1 A 3 3d1+ 2.062000 1.000000
185.1 A 3 3d2+ 2.062000 1.000000
186.1 A 3 3d1- 2.062000 1.000000
187.1 A 3 3d0 0.662000 1.000000
188.1 A 3 3d2- 0.662000 1.000000
189.1 A 3 3d1+ 0.662000 1.000000
190.1 A 3 3d2+ 0.662000 1.000000
191.1 A 3 3d1- 0.662000 1.000000
192.1 A 3 3d0 0.190000 1.000000
193.1 A 3 3d2- 0.190000 1.000000
194.1 A 3 3d1+ 0.190000 1.000000
195.1 A 3 3d2+ 0.190000 1.000000
196.1 A 3 3d1- 0.190000 1.000000
197.1 A 3 4f1+ 1.397000 1.000000
198.1 A 3 4f1- 1.397000 1.000000
199.1 A 3 4f0 1.397000 1.000000
200.1 A 3 4f3+ 1.397000 1.000000
201.1 A 3 4f2- 1.397000 1.000000
202.1 A 3 4f3- 1.397000 1.000000
203.1 A 3 4f2+ 1.397000 1.000000
204.1 A 3 4f1+ 0.360000 1.000000
205.1 A 3 4f1- 0.360000 1.000000
206.1 A 3 4f0 0.360000 1.000000
207.1 A 3 4f3+ 0.360000 1.000000
208.1 A 3 4f2- 0.360000 1.000000
209.1 A 3 4f3- 0.360000 1.000000
210.1 A 3 4f2+ 0.360000 1.000000
211.1 A 4 1s 82.640000 0.002006 0.000000 0.000000 0.000000
212.1 A 12.410000 0.015343 0.000000 0.000000 0.000000
213.1 A 2.824000 0.075579 0.000000 0.000000 0.000000
214.1 A 0.797700 0.256875 1.000000 0.000000 0.000000
0.258100 0.497368 0.000000 1.000000 0.000000
0.089890 0.296133 0.000000 0.000000 1.000000
215.1 A 4 1s 0.023630 1.000000
216.1 A 4 2px 2.292000 1.000000
217.1 A 4 2py 2.292000 1.000000
218.1 A 4 2pz 2.292000 1.000000
219.1 A 4 2px 0.838000 1.000000
220.1 A 4 2py 0.838000 1.000000
221.1 A 4 2pz 0.838000 1.000000
222.1 A 4 2px 0.292000 1.000000
223.1 A 4 2py 0.292000 1.000000
224.1 A 4 2pz 0.292000 1.000000
225.1 A 4 2px 0.084800 1.000000
226.1 A 4 2py 0.084800 1.000000
227.1 A 4 2pz 0.084800 1.000000
228.1 A 4 3d0 2.062000 1.000000
229.1 A 4 3d2- 2.062000 1.000000
230.1 A 4 3d1+ 2.062000 1.000000
231.1 A 4 3d2+ 2.062000 1.000000
232.1 A 4 3d1- 2.062000 1.000000
233.1 A 4 3d0 0.662000 1.000000
234.1 A 4 3d2- 0.662000 1.000000
235.1 A 4 3d1+ 0.662000 1.000000
236.1 A 4 3d2+ 0.662000 1.000000
237.1 A 4 3d1- 0.662000 1.000000
238.1 A 4 3d0 0.190000 1.000000
239.1 A 4 3d2- 0.190000 1.000000
240.1 A 4 3d1+ 0.190000 1.000000
241.1 A 4 3d2+ 0.190000 1.000000
242.1 A 4 3d1- 0.190000 1.000000
243.1 A 4 4f1+ 1.397000 1.000000
244.1 A 4 4f1- 1.397000 1.000000
245.1 A 4 4f0 1.397000 1.000000
246.1 A 4 4f3+ 1.397000 1.000000
247.1 A 4 4f2- 1.397000 1.000000
248.1 A 4 4f3- 1.397000 1.000000
249.1 A 4 4f2+ 1.397000 1.000000
250.1 A 4 4f1+ 0.360000 1.000000
251.1 A 4 4f1- 0.360000 1.000000
252.1 A 4 4f0 0.360000 1.000000
253.1 A 4 4f3+ 0.360000 1.000000
254.1 A 4 4f2- 0.360000 1.000000
255.1 A 4 4f3- 0.360000 1.000000
256.1 A 4 4f2+ 0.360000 1.000000
257.1 A 5 1s 82.640000 0.002006 0.000000 0.000000 0.000000
258.1 A 12.410000 0.015343 0.000000 0.000000 0.000000
259.1 A 2.824000 0.075579 0.000000 0.000000 0.000000
260.1 A 0.797700 0.256875 1.000000 0.000000 0.000000
0.258100 0.497368 0.000000 1.000000 0.000000
0.089890 0.296133 0.000000 0.000000 1.000000
261.1 A 5 1s 0.023630 1.000000
262.1 A 5 2px 2.292000 1.000000
263.1 A 5 2py 2.292000 1.000000
264.1 A 5 2pz 2.292000 1.000000
265.1 A 5 2px 0.838000 1.000000
266.1 A 5 2py 0.838000 1.000000
267.1 A 5 2pz 0.838000 1.000000
268.1 A 5 2px 0.292000 1.000000
269.1 A 5 2py 0.292000 1.000000
270.1 A 5 2pz 0.292000 1.000000
271.1 A 5 2px 0.084800 1.000000
272.1 A 5 2py 0.084800 1.000000
273.1 A 5 2pz 0.084800 1.000000
274.1 A 5 3d0 2.062000 1.000000
275.1 A 5 3d2- 2.062000 1.000000
276.1 A 5 3d1+ 2.062000 1.000000
277.1 A 5 3d2+ 2.062000 1.000000
278.1 A 5 3d1- 2.062000 1.000000
279.1 A 5 3d0 0.662000 1.000000
280.1 A 5 3d2- 0.662000 1.000000
281.1 A 5 3d1+ 0.662000 1.000000
282.1 A 5 3d2+ 0.662000 1.000000
283.1 A 5 3d1- 0.662000 1.000000
284.1 A 5 3d0 0.190000 1.000000
285.1 A 5 3d2- 0.190000 1.000000
286.1 A 5 3d1+ 0.190000 1.000000
287.1 A 5 3d2+ 0.190000 1.000000
288.1 A 5 3d1- 0.190000 1.000000
289.1 A 5 4f1+ 1.397000 1.000000
290.1 A 5 4f1- 1.397000 1.000000
291.1 A 5 4f0 1.397000 1.000000
292.1 A 5 4f3+ 1.397000 1.000000
293.1 A 5 4f2- 1.397000 1.000000
294.1 A 5 4f3- 1.397000 1.000000
295.1 A 5 4f2+ 1.397000 1.000000
296.1 A 5 4f1+ 0.360000 1.000000
297.1 A 5 4f1- 0.360000 1.000000
298.1 A 5 4f0 0.360000 1.000000
299.1 A 5 4f3+ 0.360000 1.000000
300.1 A 5 4f2- 0.360000 1.000000
301.1 A 5 4f3- 0.360000 1.000000
302.1 A 5 4f2+ 0.360000 1.000000
NUCLEAR CHARGE: 25
NUMBER OF PRIMITIVE AOS: 426
NUMBER OF SYMMETRY AOS: 349
NUMBER OF CONTRACTIONS: 302 ( 302A )
NUMBER OF CORE ORBITALS: 6 ( 6A )
NUMBER OF VALENCE ORBITALS: 11 ( 11A )
NUCLEAR REPULSION ENERGY 48.14276689
Eigenvalues of metric
1 0.175E-04 0.390E-04 0.402E-04 0.689E-04 0.937E-04 0.120E-03 0.123E-03 0.127E-03
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
5559.550 MB (compressed) written to integral file ( 57.6%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1046691381. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 33 SEGMENT LENGTH: 31998710 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 1207219815. AND WROTE 1034443989. INTEGRALS IN 2979 RECORDS. CPU TIME: 62.08 SEC, REAL TIME: 153.13 SEC
SORT2 READ 1034443989. AND WROTE 1046691381. INTEGRALS IN21208 RECORDS. CPU TIME: 75.37 SEC, REAL TIME: 249.47 SEC
FILE SIZES: FILE 1: 5564.8 MBYTE, FILE 4:12494.9 MBYTE, TOTAL:18059.6 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 4932.61 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 304.92 304.81
REAL TIME * 579.87 SEC
DISK USED * 18.06 GB
**********************************************************************************************************************************
1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 13+ 12- SPACE SYMMETRY=1 SPIN SYMMETRY=Doublet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (ALPHA) 0.00 (BETA)
Orbital guess generated from atomic densities. Occupancy: 13
Molecular orbital dump at record 2200.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -437.12525903 425.337149 -0.617670 0.736405 0.329583 0
2 0.182D-02 0.000D+00 -437.15344697 425.538201 -0.365280 0.492746 0.236530 0
3 0.488D-03 0.000D+00 -437.15792326 425.551737 -0.394944 0.523024 0.248726 0
4 0.214D-03 0.990D-04 -437.15884227 425.616959 -0.374700 0.502646 0.240610 1
5 0.123D-03 0.435D-04 -437.15906896 425.582361 -0.380375 0.510699 0.244596 2
6 0.635D-04 0.235D-04 -437.15912271 425.603935 -0.375991 0.505192 0.242043 3
7 0.100D-04 0.445D-05 -437.15912572 425.600192 -0.375229 0.504712 0.241949 4
8 0.280D-05 0.126D-05 -437.15912598 425.602252 -0.375626 0.504703 0.241813 5
9 0.143D-05 0.570D-06 -437.15912604 425.601782 -0.375577 0.504702 0.241828 6
10 0.596D-06 0.205D-06 -437.15912605 425.601862 -0.375593 0.504665 0.241797 7
11 0.219D-06 0.000D+00 -437.15912605 425.601826 -0.375607 0.504671 0.241797 0
Final alpha occupancy: 13
Final beta occupancy: 12
!UHF STATE 1.1 ENERGY -437.159126054064
Nuclear energy 48.14276689
One-electron energy -698.10280615
Two-electron energy 212.80091321
Virial quotient -1.00019088
!UHF STATE 1.1 DIPOLE MOMENT -0.37560713 0.50467071 0.24179721
Dipole moment /Debye -0.95463558 1.28266098 0.61454695
ELECTRON ORBITALS FOR POSITIVE SPIN
===================================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz
1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px
1 2py 1 2pz 1 2px 1 2py 1 2pz 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1-
1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1-
1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2-
1 4f3- 1 4f2+ 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 1 4f1+
1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 1 5g0 1 5g2- 1 5g1+ 1 5g4+
1 5g1- 1 5g2+ 1 5g4- 1 5g3+ 1 5g3- 1 5g0 1 5g2- 1 5g1+ 1 5g4+ 1 5g1-
1 5g2+ 1 5g4- 1 5g3+ 1 5g3- 2 1s 2 1s 2 1s 2 1s 2 1s 2 1s
2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px
2 2py 2 2pz 2 2px 2 2py 2 2pz 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1-
2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1-
2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2-
2 4f3- 2 4f2+ 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 2 4f1+
2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 2 5g0 2 5g2- 2 5g1+ 2 5g4+
2 5g1- 2 5g2+ 2 5g4- 2 5g3+ 2 5g3- 2 5g0 2 5g2- 2 5g1+ 2 5g4+ 2 5g1-
2 5g2+ 2 5g4- 2 5g3+ 2 5g3- 3 1s 3 1s 3 1s 3 1s 3 1s 3 2px
3 2py 3 2pz 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 2px 3 2py
3 2pz 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+
3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 4f1+ 3 4f1- 3 4f0 3 4f3+
3 4f2- 3 4f3- 3 4f2+ 3 4f1+ 3 4f1- 3 4f0 3 4f3+ 3 4f2- 3 4f3- 3 4f2+
4 1s 4 1s 4 1s 4 1s 4 1s 4 2px 4 2py 4 2pz 4 2px 4 2py
4 2pz 4 2px 4 2py 4 2pz 4 2px 4 2py 4 2pz 4 3d0 4 3d2- 4 3d1+
4 3d2+ 4 3d1- 4 3d0 4 3d2- 4 3d1+ 4 3d2+ 4 3d1- 4 3d0 4 3d2- 4 3d1+
4 3d2+ 4 3d1- 4 4f1+ 4 4f1- 4 4f0 4 4f3+ 4 4f2- 4 4f3- 4 4f2+ 4 4f1+
4 4f1- 4 4f0 4 4f3+ 4 4f2- 4 4f3- 4 4f2+ 5 1s 5 1s 5 1s 5 1s
5 1s 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz
5 2px 5 2py 5 2pz 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 3d0 5 3d2-
5 3d1+ 5 3d2+ 5 3d1- 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 4f1+ 5 4f1-
5 4f0 5 4f3+ 5 4f2- 5 4f3- 5 4f2+ 5 4f1+ 5 4f1- 5 4f0 5 4f3+ 5 4f2-
5 4f3- 5 4f2+
1.1 + -91.9711 -222.2627 0.999997 -0.000021 -0.000255 -0.000344 0.000829 0.000261 0.000080 -0.000026 0.000030 0.000013
0.000032 -0.000076 -0.000044 0.000069 -0.000085 -0.000039 -0.000325 0.000474 0.000237 -0.000006
0.000045 0.000031 0.000000 0.000004 0.000003 -0.000075 -0.000179 -0.000086 -0.000064 0.000130
-0.000011 -0.000031 -0.000017 -0.000012 0.000018 0.000005 0.000015 0.000009 0.000006 -0.000008
0.000007 0.000012 0.000004 -0.000003 -0.000003 0.000010 -0.000013 -0.000041 0.000056 -0.000053
0.000016 -0.000019 -0.000002 0.000002 0.000008 -0.000011 0.000010 -0.000003 0.000004 0.000004
-0.000003 -0.000026 0.000030 -0.000022 0.000008 -0.000009 0.000001 0.000000 -0.000001 0.000001
0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000006 0.000001 0.000013 -0.000017 -0.000017
0.000000 0.000013 0.000018 0.000005 -0.000010 -0.000039 0.000018 0.000020 -0.001239 -0.000247
0.000013 -0.000015 -0.000007 -0.000006 -0.000001 -0.000003 -0.000209 0.000307 0.000153 0.000004
0.000010 0.000009 -0.000015 0.000027 0.000014 -0.000002 -0.000004 -0.000002 -0.000002 0.000004
0.000008 0.000026 0.000017 0.000016 -0.000020 0.000090 0.000237 0.000127 0.000094 -0.000156
-0.000009 -0.000014 -0.000002 -0.000011 0.000030 0.000001 0.000000 -0.000007 0.000007 -0.000004
0.000002 -0.000001 0.000009 -0.000008 0.000038 -0.000038 -0.000002 -0.000001 -0.000008 0.000035
-0.000046 -0.000023 0.000067 -0.000136 0.000033 -0.000061 0.000004 -0.000001 -0.000004 0.000006
0.000005 0.000000 -0.000004 -0.000002 -0.000002 0.000016 -0.000002 0.000019 -0.000021 -0.000023
-0.000002 0.000009 0.000051 0.000009 0.000048 -0.000085 0.000041 0.000304 0.000006 0.000003
0.000005 -0.000001 -0.000010 0.000007 -0.000002 -0.000096 0.000037 0.000037 0.000009 -0.000067
-0.000021 0.000001 0.000000 0.000001 0.000001 0.000000 -0.000007 0.000005 -0.000007 0.000001
0.000001 0.000008 -0.000016 0.000036 -0.000002 0.000015 0.000000 0.000001 0.000000 0.000000
0.000002 0.000000 0.000000 0.000002 0.000011 0.000016 -0.000014 0.000000 0.000012 -0.000003
0.000051 -0.000088 -0.000032 0.000309 0.000015 -0.000006 0.000003 0.000000 -0.000003 -0.000011
-0.000009 -0.000020 0.000060 0.000036 0.000057 -0.000029 -0.000002 0.000001 0.000000 -0.000001
0.000000 -0.000002 -0.000007 -0.000011 -0.000002 0.000002 0.000008 0.000003 -0.000022 -0.000029
-0.000012 -0.000019 -0.000001 0.000001 0.000000 0.000000 0.000001 -0.000002 0.000000 -0.000013
0.000002 0.000014 -0.000005 0.000000 -0.000017 0.000003 0.000048 -0.000085 0.000042 0.000304
0.000005 0.000001 0.000000 0.000005 -0.000012 0.000004 0.000003 -0.000080 0.000074 -0.000014
0.000018 -0.000046 -0.000051 -0.000001 0.000001 0.000000 0.000000 0.000000 0.000006 -0.000007
0.000007 -0.000001 -0.000001 -0.000023 0.000021 -0.000008 0.000012 0.000025 -0.000001 0.000000
-0.000001 -0.000001 0.000002 0.000000 0.000000 0.000010 -0.000015 0.000006 -0.000017 0.000007
-0.000003 -0.000002
2.1 + -11.2636 -35.3183 -0.000012 -0.000042 -0.000068 -0.000170 -0.000047 0.000491 0.000371 -0.000098 0.000149 0.000076
-0.000494 0.000738 0.000372 0.000218 -0.000323 -0.000163 -0.000120 0.000091 0.000026 -0.000296
0.000333 0.000143 -0.000063 0.000079 0.000037 -0.000179 -0.000450 -0.000233 -0.000144 0.000264
-0.000036 -0.000083 -0.000038 -0.000022 0.000052 -0.000001 -0.000003 -0.000001 -0.000002 0.000004
-0.000083 -0.000196 -0.000095 -0.000052 0.000115 0.000008 -0.000027 -0.000097 0.000141 -0.000110
0.000034 -0.000019 0.000005 -0.000003 0.000000 0.000001 -0.000009 0.000004 -0.000007 0.000015
-0.000028 -0.000083 0.000121 -0.000104 0.000036 -0.000024 0.000006 -0.000001 0.000000 0.000001
0.000000 0.000000 -0.000002 0.000009 0.000001 -0.000027 0.000000 0.000027 -0.000040 -0.000035
0.000008 0.000042 0.000020 0.000014 1.000804 0.006399 0.003246 -0.012659 -0.007261 -0.000523
0.001837 -0.003016 -0.001583 -0.000885 0.001413 0.000733 0.000059 0.000426 0.000329 0.000038
0.000050 0.000048 0.000027 -0.000045 -0.000024 0.000003 0.000022 0.000019 0.000013 -0.000004
0.000057 0.000073 0.000000 -0.000023 -0.000061 -0.000320 -0.000566 -0.000166 -0.000036 0.000409
-0.000095 -0.000171 -0.000051 -0.000005 0.000112 -0.000012 -0.000022 0.000164 -0.000130 -0.000003
-0.000046 -0.000003 -0.000004 -0.000001 0.000011 -0.000007 0.000007 -0.000001 0.000012 -0.000030
0.000017 0.000089 -0.000090 0.000041 -0.000065 -0.000003 0.000036 -0.000006 -0.000011 0.000012
0.000007 0.000004 -0.000012 0.000040 0.000013 0.000045 0.000001 -0.000011 0.000008 0.000000
-0.000002 -0.000018 0.000059 0.000019 0.001124 -0.000134 0.002867 0.000696 0.000038 -0.000005
-0.000018 0.000005 -0.000036 -0.000067 0.000026 -0.000480 -0.001301 0.000367 -0.000081 -0.000168
0.000055 -0.000022 0.000028 -0.000009 -0.000034 -0.000024 0.000007 -0.000015 0.000015 0.000005
0.000016 0.000005 -0.000006 0.000029 -0.000029 0.000011 0.000010 0.000029 -0.000014 0.000035
0.000018 0.000028 -0.000029 -0.000026 -0.000071 0.000048 -0.000116 -0.000081 -0.000046 0.000090
0.001025 -0.000048 0.002775 0.000532 0.000020 0.000014 0.000001 0.000005 0.000127 0.000013
0.000050 0.001363 0.000107 0.000513 0.000188 0.000024 0.000077 -0.000019 0.000005 0.000032
0.000043 0.000004 -0.000003 -0.000006 -0.000003 0.000013 -0.000018 -0.000019 -0.000027 -0.000002
0.000034 -0.000019 -0.000022 -0.000003 -0.000019 0.000043 0.000000 0.000001 0.000041 0.000043
0.000010 0.000059 -0.000106 -0.000027 -0.000036 -0.000133 0.001126 -0.000135 0.002872 0.000701
0.000038 0.000003 -0.000001 -0.000020 -0.000003 0.000009 -0.000079 0.000096 -0.000012 -0.001432
-0.000002 0.000011 -0.000194 0.000055 -0.000001 -0.000008 0.000001 -0.000001 -0.000023 0.000005
-0.000002 0.000002 0.000014 0.000001 0.000023 -0.000018 0.000000 0.000031 0.000017 -0.000008
-0.000062 -0.000009 0.000000 -0.000004 -0.000004 -0.000023 -0.000018 0.000190 0.000031 0.000003
0.000016 0.000008
3.1 + -8.9724 -41.8319 0.000559 1.004084 0.009087 0.000269 -0.010149 0.001717 0.001548 -0.004376 0.006518 0.003285
-0.007639 0.011532 0.005846 0.002619 -0.003980 -0.002024 0.004834 -0.007110 -0.003565 0.000005
-0.000671 -0.000488 -0.000197 0.000188 0.000071 -0.000213 0.000018 0.000306 0.000285 0.000263
0.000373 0.000359 -0.000126 -0.000102 -0.000616 -0.000519 -0.000014 0.000686 0.000487 0.000897
-0.000286 -0.000602 -0.000249 -0.000071 0.000318 0.000005 0.000009 0.000013 -0.000038 0.000059
0.000013 0.000030 -0.000012 -0.000009 -0.000005 0.000031 -0.000028 -0.000005 0.000008 0.000134
-0.000015 -0.000049 -0.000058 -0.000017 0.000112 -0.000117 -0.000006 -0.000011 0.000009 -0.000021
-0.000011 0.000024 0.000037 0.000022 0.000024 0.000009 0.000030 -0.000009 0.000018 0.000010
-0.000041 -0.000063 -0.000035 -0.000030 -0.000117 0.000090 -0.000355 -0.000072 0.006859 0.000435
0.000141 -0.000215 -0.000109 0.000035 -0.000001 0.000011 0.000308 -0.000405 -0.000192 -0.002151
0.001678 0.000499 0.000024 0.000059 0.000051 -0.000007 -0.000014 -0.000005 -0.000003 0.000011
0.000007 -0.000029 -0.000040 -0.000041 0.000007 -0.000193 -0.000208 0.000038 0.000163 0.000111
0.000204 0.000258 0.000001 0.000128 -0.000538 -0.000001 0.000001 0.000006 -0.000006 0.000003
-0.000003 0.000000 0.000025 -0.000041 0.000135 -0.000110 -0.000031 0.000002 -0.000018 0.000266
-0.000022 0.000321 -0.000597 0.000204 0.000143 -0.000177 0.000002 0.000003 0.000006 -0.000015
-0.000015 0.000004 0.000012 0.000025 0.000016 0.000011 0.000043 -0.000019 0.000034 0.000012
-0.000064 -0.000089 -0.000043 -0.000045 0.000017 -0.000061 -0.001224 -0.002391 -0.000096 0.000001
-0.000016 -0.000003 0.000017 0.000116 0.000000 -0.000168 0.000149 -0.000093 -0.000044 0.000452
0.000291 0.000008 -0.000001 0.000002 0.000004 0.000001 -0.000015 0.000011 -0.000008 0.000047
-0.000018 -0.000076 0.000115 -0.000059 0.000011 -0.000161 0.000004 0.000000 -0.000001 0.000001
0.000002 -0.000005 -0.000003 -0.000019 -0.000014 -0.000062 0.000007 -0.000004 -0.000005 0.000010
0.000011 -0.000056 -0.001735 -0.004230 -0.000082 0.000009 -0.000003 0.000001 -0.000080 -0.000012
-0.000035 0.000050 -0.000281 -0.000191 -0.000892 0.000189 -0.000142 0.000002 0.000000 -0.000003
-0.000009 0.000007 0.000011 0.000027 0.000012 0.000032 -0.000055 0.000054 0.000267 0.000210
0.000192 -0.000154 0.000002 -0.000004 0.000001 0.000001 -0.000001 0.000006 0.000006 0.000036
-0.000028 -0.000027 0.000030 -0.000025 0.000066 0.000015 0.000017 -0.000061 -0.001209 -0.002367
-0.000096 0.000004 -0.000009 -0.000014 -0.000019 0.000038 0.000110 -0.000228 0.000029 0.000089
-0.000059 0.000436 0.000305 -0.000007 0.000005 0.000001 -0.000002 -0.000002 -0.000005 -0.000015
0.000031 0.000027 -0.000033 0.000163 -0.000025 0.000031 0.000061 -0.000126 -0.000004 0.000004
-0.000002 -0.000002 -0.000001 0.000001 -0.000005 0.000008 0.000031 -0.000011 0.000057 0.000012
0.000007 -0.000001
4.1 + -6.6684 -38.7576 -0.000008 -0.000070 -0.000093 -0.000002 0.000132 0.000279 -0.000033 0.811097 0.315989 0.477392
-0.022944 -0.009201 -0.013694 0.009327 0.003735 0.005563 0.009987 0.004107 0.006033 0.006274
0.002547 0.003764 0.000045 0.000003 0.000016 -0.000238 -0.000225 0.000084 0.000529 -0.000272
-0.000389 -0.000550 -0.000062 0.000792 -0.000545 0.000394 0.000563 0.000071 -0.000825 0.000594
0.000140 0.000182 0.000004 -0.000287 0.000179 0.000271 -0.000283 0.000264 -0.000175 -0.000135
0.000454 0.000185 -0.000034 0.000137 -0.000439 0.000230 0.000423 0.000190 0.000308 -0.000049
0.000075 -0.000077 0.000019 0.000098 -0.000069 -0.000005 0.000036 0.000041 0.000018 -0.000057
0.000002 0.000009 -0.000045 -0.000016 0.000052 0.000042 0.000024 -0.000003 -0.000016 0.000023
0.000006 -0.000050 -0.000020 0.000031 0.000001 -0.000008 -0.000070 0.000696 -0.003237 -0.000394
0.000087 0.000048 0.000061 -0.000033 -0.000035 -0.000035 -0.000300 -0.000122 -0.000182 0.000262
0.000088 0.000147 -0.000097 -0.000047 -0.000063 -0.000007 -0.000014 -0.000006 0.000014 -0.000015
0.000082 0.000107 0.000003 -0.000162 0.000098 -0.000652 -0.000712 0.000144 0.001020 -0.000212
0.000160 0.000256 0.000071 -0.000490 0.000505 0.000010 -0.000020 0.000014 -0.000001 0.000000
0.000034 0.000035 -0.000275 0.000184 -0.000054 0.000115 -0.000064 -0.000497 -0.000223 -0.000004
0.000613 -0.000643 -0.000093 0.000389 -0.000547 -0.000913 -0.000007 0.000006 -0.000016 -0.000005
0.000007 0.000024 0.000016 -0.000010 0.000035 0.000094 0.000121 -0.000029 -0.000120 0.000067
0.000087 -0.000113 -0.000111 0.000220 0.000043 -0.000054 0.001479 -0.000188 0.000070 -0.000020
0.000011 0.000006 0.000141 -0.000064 -0.000051 0.000225 -0.000121 -0.000239 0.000107 -0.000062
-0.000295 -0.000002 -0.000002 0.000002 -0.000004 0.000001 -0.000023 -0.000104 0.000039 -0.000053
0.000032 -0.000230 -0.000104 0.000082 0.000115 -0.000243 -0.000007 0.000010 0.000002 -0.000011
-0.000013 0.000003 0.000001 0.000006 -0.000001 -0.000057 -0.000004 -0.000007 0.000013 -0.000035
0.000027 -0.000065 -0.000851 0.002180 -0.000047 0.000003 -0.000031 -0.000021 -0.000065 0.000230
0.000144 -0.000041 -0.000116 -0.000089 0.000201 0.000294 0.000283 0.000007 0.000015 0.000006
-0.000004 0.000002 0.000043 0.000120 0.000072 -0.000040 0.000063 -0.000059 -0.000115 -0.000038
-0.000203 0.000358 0.000009 -0.000001 -0.000001 -0.000010 0.000017 0.000016 0.000011 0.000018
-0.000004 0.000027 -0.000052 0.000065 0.000042 0.000049 0.000043 -0.000055 0.001461 -0.000174
0.000068 -0.000018 0.000015 0.000000 0.000120 -0.000105 0.000011 0.000140 -0.000315 0.000037
-0.000013 -0.000310 0.000053 0.000001 0.000000 -0.000003 0.000000 0.000004 -0.000042 -0.000026
-0.000085 0.000018 0.000078 0.000044 -0.000122 -0.000067 0.000344 -0.000092 0.000006 -0.000012
0.000009 0.000005 0.000005 -0.000009 -0.000007 0.000034 0.000023 -0.000026 0.000027 0.000004
0.000009 -0.000038
5.1 + -6.6499 -38.7563 -0.000351 -0.006633 -0.001181 0.003598 -0.002681 -0.006981 -0.001626 -0.522118 0.763423 0.381722
-0.001136 0.001871 0.000975 -0.000040 -0.000109 -0.000089 0.003688 -0.005354 -0.002664 0.001857
-0.002526 -0.001221 0.000055 -0.000099 -0.000054 0.000744 0.001384 0.000452 0.000229 -0.001113
0.000307 0.000812 0.000440 0.000354 -0.000570 -0.000299 -0.000745 -0.000379 -0.000298 0.000541
0.000068 0.000161 0.000077 0.000028 -0.000075 -0.000346 0.000088 0.000536 -0.000393 0.000450
-0.000340 0.000442 0.000330 0.000077 -0.000171 -0.000255 0.000133 0.000202 -0.000370 -0.000029
0.000019 0.000027 -0.000026 0.000026 -0.000047 0.000001 0.000010 0.000002 -0.000034 0.000045
0.000046 -0.000004 -0.000042 -0.000059 -0.000017 0.000007 -0.000056 -0.000071 0.000076 0.000101
0.000081 0.000027 -0.000081 0.000023 -0.000272 -0.000308 -0.000881 0.002220 0.006099 0.001460
0.000297 -0.000422 -0.000208 -0.000200 0.000352 0.000189 0.001897 -0.003007 -0.001563 0.001789
-0.003132 -0.001682 0.000213 -0.000309 -0.000154 0.000026 0.000055 0.000023 0.000012 -0.000035
-0.000116 -0.000257 -0.000115 -0.000060 0.000161 -0.000959 -0.001831 -0.000627 -0.000582 0.001806
-0.000197 -0.000467 -0.000220 -0.000110 0.000250 0.000004 -0.000007 0.000007 -0.000002 -0.000011
0.000004 -0.000002 -0.000090 0.000075 0.000461 -0.000530 0.000343 -0.000201 0.000088 -0.000542
0.000269 0.000292 -0.000190 0.000616 -0.000545 0.000498 -0.000008 0.000004 0.000041 -0.000062
-0.000067 0.000004 0.000054 0.000095 0.000035 0.000098 -0.000039 0.000011 0.000011 -0.000007
0.000006 -0.000010 0.000149 0.000010 0.000147 -0.000364 0.000568 0.000525 0.000038 0.000009
-0.000009 -0.000001 -0.000016 0.000138 -0.000020 0.000287 -0.000649 -0.000260 -0.000113 -0.000067
0.000078 0.000000 -0.000002 -0.000001 0.000003 -0.000004 0.000008 0.000006 -0.000027 0.000033
0.000033 -0.000008 0.000100 -0.000133 0.000006 0.000132 -0.000005 0.000002 0.000004 -0.000011
0.000009 -0.000001 0.000006 0.000020 -0.000074 -0.000005 0.000006 0.000040 -0.000083 0.000045
0.000221 -0.000426 -0.000051 -0.000253 -0.000014 0.000006 -0.000007 -0.000003 -0.000167 0.000015
-0.000043 0.000094 0.000026 0.000050 -0.000030 -0.000023 -0.000024 0.000004 0.000001 -0.000004
-0.000006 -0.000002 0.000002 0.000013 0.000013 -0.000030 0.000055 -0.000162 -0.000205 0.000007
0.000016 0.000268 -0.000002 0.000005 -0.000001 -0.000006 0.000013 -0.000002 0.000003 0.000003
0.000048 -0.000019 -0.000050 0.000072 -0.000031 -0.000042 0.000146 -0.000364 0.000582 0.000536
0.000038 0.000010 -0.000007 -0.000004 -0.000061 0.000038 0.000119 0.000337 -0.000556 -0.000410
-0.000053 0.000080 -0.000125 -0.000001 -0.000002 -0.000002 0.000002 -0.000005 -0.000025 -0.000018
0.000038 -0.000023 -0.000006 0.000034 -0.000068 0.000134 -0.000141 0.000023 0.000001 0.000002
0.000008 -0.000006 0.000012 -0.000003 0.000005 -0.000079 0.000082 0.000039 0.000001 -0.000010
0.000039 0.000025
6.1 + -6.6484 -38.7484 0.000000 -0.000001 -0.000001 0.000000 0.000001 0.000005 -0.000001 -0.242627 -0.556110 0.780318
0.011609 0.026596 -0.037332 -0.004304 -0.009861 0.013841 -0.005519 -0.012641 0.017745 -0.002990
-0.006846 0.009608 -0.000018 -0.000042 0.000058 -0.000499 -0.000043 0.000386 -0.000468 -0.000327
-0.000538 -0.000105 0.000513 -0.000569 -0.000396 0.000650 0.000124 -0.000616 0.000686 0.000477
0.000199 0.000030 -0.000175 0.000202 0.000140 0.000085 -0.000682 0.000083 0.000270 0.000429
-0.000192 -0.000244 0.000426 0.000444 0.000008 -0.000025 -0.000228 -0.000183 0.000304 0.000049
0.000114 -0.000015 -0.000036 -0.000071 -0.000012 0.000067 0.000042 0.000054 -0.000005 0.000007
-0.000012 0.000024 0.000038 -0.000010 -0.000036 0.000064 0.000074 -0.000026 -0.000004 -0.000025
0.000042 0.000052 -0.000016 -0.000063 0.000000 0.000000 -0.000001 0.000014 -0.000061 -0.000008
-0.000023 -0.000053 0.000074 0.000014 0.000032 -0.000046 0.000022 0.000052 -0.000077 0.000099
0.000220 -0.000310 0.000043 0.000097 -0.000137 -0.000005 -0.000005 0.000012 -0.000010 -0.000007
0.000086 0.000017 -0.000082 0.000091 0.000063 -0.001281 0.000033 0.000728 -0.001041 -0.000719
0.000088 0.000143 -0.000308 0.000235 0.000163 0.000012 -0.000017 0.000013 0.000021 0.000019
-0.000008 -0.000010 -0.000139 0.000347 -0.000051 -0.000165 -0.000228 0.000161 0.000093 -0.000046
0.000388 -0.000457 -0.000609 -0.000558 -0.000040 0.000424 -0.000003 0.000010 -0.000007 -0.000015
0.000024 -0.000005 0.000009 0.000009 -0.000010 0.000124 0.000169 -0.000018 0.000010 -0.000010
0.000059 0.000125 -0.000025 -0.000111 -0.000027 0.000037 -0.001559 0.000419 -0.000103 0.000016
-0.000007 -0.000011 -0.000112 0.000054 0.000086 0.000206 0.000038 0.000015 -0.000149 -0.000029
0.000079 0.000004 0.000006 -0.000003 0.000007 -0.000004 0.000014 0.000048 -0.000022 0.000042
-0.000065 -0.000233 -0.000194 -0.000054 0.000095 0.000000 0.000000 -0.000004 -0.000004 0.000004
0.000009 -0.000012 -0.000010 0.000009 0.000003 0.000013 -0.000017 0.000037 -0.000062 -0.000007
0.000000 0.000000 0.000000 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001
0.000001 0.000073 0.000160 -0.000235 0.000050 0.000108 -0.000153 -0.000002 -0.000001 0.000003
-0.000003 -0.000002 -0.000010 0.000012 -0.000014 0.000004 0.000004 -0.000064 -0.000035 0.000098
-0.000094 -0.000060 -0.000006 0.000000 -0.000003 -0.000004 -0.000002 0.000004 0.000000 0.000021
-0.000015 -0.000015 -0.000010 -0.000004 -0.000023 0.000015 0.000028 -0.000038 0.001599 -0.000401
0.000104 -0.000012 0.000017 -0.000003 0.000080 -0.000129 0.000017 -0.000169 0.000024 -0.000110
0.000094 -0.000100 0.000102 0.000000 -0.000002 -0.000006 0.000001 0.000010 -0.000029 -0.000014
-0.000030 -0.000016 0.000084 0.000064 0.000264 0.000031 -0.000156 -0.000045 0.000006 -0.000016
0.000006 0.000004 0.000003 0.000003 0.000004 0.000045 -0.000039 -0.000014 0.000035 -0.000018
0.000015 0.000016
7.1 + -1.0458 -12.3452 0.000614 -0.001679 0.639397 -0.007676 -0.018025 -0.019413 0.011180 0.007623 -0.010776 -0.005305
-0.069183 0.094710 0.045865 -0.004140 0.005884 0.002909 0.004379 -0.005665 -0.002660 0.004572
-0.006212 -0.002997 -0.000905 0.001133 0.000522 -0.005681 -0.006216 0.001127 0.001051 0.009255
-0.006269 -0.002744 0.005575 0.004065 0.010584 -0.003559 -0.004363 0.000214 0.000226 0.005917
-0.001130 -0.002774 -0.001394 -0.000876 0.001706 0.000919 -0.000623 -0.002208 0.002537 -0.002581
0.001160 -0.001347 0.000609 -0.000393 -0.001530 0.001734 -0.001749 0.000748 -0.000953 0.000569
-0.000440 -0.001236 0.001509 -0.001652 0.000720 -0.000809 -0.000129 0.000127 0.000375 -0.000561
-0.000657 -0.000080 0.000404 0.000793 0.000247 0.000032 0.000083 0.000256 -0.000381 -0.000427
-0.000050 0.000210 0.000635 0.000199 -0.009682 0.590972 -0.027002 -0.005293 -0.098170 -0.007476
0.030911 -0.055779 -0.030317 -0.000864 0.001831 0.001047 -0.001248 -0.000046 -0.000449 -0.008909
0.010618 0.004759 0.000449 -0.000242 -0.000022 -0.000126 -0.000307 -0.000151 -0.000170 0.000304
-0.001146 -0.002867 -0.001461 -0.001229 0.002194 -0.003494 -0.005237 -0.000793 0.000436 0.004344
0.000138 0.000545 0.000406 0.000055 0.000136 -0.000144 -0.000208 0.001824 -0.001497 0.000040
-0.000547 -0.000043 -0.000778 -0.000529 0.010007 -0.009330 0.002563 -0.002755 0.000729 0.000690
0.000609 0.000168 -0.001901 0.002063 0.000384 -0.000221 0.000604 -0.000064 -0.000133 0.000079
-0.000108 0.000044 -0.000050 0.001092 0.000343 0.000448 0.000200 0.000948 -0.001144 -0.001460
-0.000398 0.000420 0.002521 0.000402 0.236100 -0.015882 -0.072063 -0.069558 0.000105 -0.000693
-0.002232 0.000599 -0.001283 -0.003309 0.000964 -0.001582 -0.000123 0.000118 -0.001259 0.003097
0.000442 -0.000179 0.000206 -0.000020 -0.000330 -0.000167 -0.000595 0.000245 -0.000522 -0.000323
-0.000208 -0.000036 -0.000029 -0.000219 0.000999 -0.000093 0.000011 0.000082 0.000014 -0.000052
0.000029 0.000060 0.000018 0.000058 0.000361 -0.000148 0.000159 0.000431 0.000226 -0.000281
0.250721 -0.015811 -0.082603 -0.081462 0.000265 0.002349 0.000108 0.000831 0.004177 -0.000489
0.000985 -0.000071 -0.001229 -0.000925 -0.004534 0.001968 -0.000041 -0.000186 -0.000022 0.000236
0.000398 -0.000013 -0.000574 -0.000428 0.000334 0.000768 0.000200 0.000363 0.000486 0.000005
-0.000242 -0.000278 -0.000078 0.000026 -0.000008 0.000051 0.000001 -0.000087 0.000025 -0.000264
-0.000043 -0.000137 0.000408 0.000119 0.000051 0.000613 0.235902 -0.015881 -0.071902 -0.069408
0.000097 0.000265 -0.000086 -0.002396 0.000192 0.000029 -0.003665 -0.001314 0.000555 -0.000779
-0.001802 0.001875 0.002113 0.000443 0.000026 -0.000101 0.000008 0.000061 0.000730 -0.000540
0.000009 -0.000053 -0.000042 -0.000481 -0.000315 0.000556 0.000290 -0.000579 0.000037 -0.000061
-0.000010 -0.000040 0.000086 -0.000003 0.000000 0.000181 0.000057 -0.000578 -0.000231 0.000253
-0.000091 -0.000020
8.1 + -0.8605 -11.3253 0.000299 0.001642 0.706139 -0.008204 0.005579 0.009721 -0.003378 -0.001411 0.001525 0.000642
0.044990 -0.059520 -0.028328 0.002576 -0.003127 -0.001420 -0.002501 0.004206 0.002219 -0.009192
0.010385 0.004488 0.000379 -0.001034 -0.000627 -0.001237 0.007792 0.009865 0.007307 0.001871
-0.001560 0.011488 0.014191 0.009975 0.003139 0.000104 0.005746 0.005904 0.004140 0.000048
-0.000284 -0.000055 0.000319 0.000748 -0.000301 -0.000348 -0.000603 -0.001173 0.002580 -0.002003
0.000274 0.000287 -0.000397 -0.000034 0.000161 0.000265 -0.000042 -0.000256 0.000442 0.000408
-0.000213 -0.000698 0.000681 -0.000655 0.000547 -0.000347 -0.000107 0.000003 0.000013 -0.000168
-0.000200 0.000128 0.000328 0.000306 0.000265 -0.000118 0.000076 0.000349 -0.000576 -0.000579
0.000056 0.000477 0.000729 0.000342 0.005263 -0.520310 0.014476 0.012171 0.060850 0.009793
0.128603 -0.165414 -0.077471 -0.001614 0.001747 0.000731 -0.013375 0.019751 0.009918 -0.022133
0.021743 0.008397 0.001619 -0.002081 -0.000976 -0.001194 -0.002694 -0.001225 -0.000759 0.001821
-0.003797 -0.008640 -0.003972 -0.002392 0.005677 -0.004098 -0.008713 -0.003653 -0.001515 0.005189
-0.000860 -0.002260 -0.001198 -0.000158 0.000363 0.000019 0.000438 -0.001650 0.001048 0.000691
0.000410 0.000322 0.000178 0.000869 -0.003122 0.001774 0.001461 0.000869 0.000503 0.001312
-0.000372 0.000938 -0.001751 -0.000305 0.000731 -0.001351 -0.000461 0.000054 0.000276 -0.000277
-0.000164 -0.000053 0.000194 -0.000473 -0.000188 0.000604 -0.000026 0.000400 -0.000512 -0.000491
0.000012 0.000094 0.001371 0.000376 -0.320977 0.011200 0.082962 0.088880 0.000325 0.001370
0.002292 -0.001064 0.003714 0.005787 -0.003055 0.001400 0.002284 -0.002480 -0.000801 -0.001501
0.001186 0.000219 -0.000472 0.000185 0.000289 0.000368 0.000087 -0.001209 0.000362 0.000213
0.001013 -0.000314 0.000152 0.000566 -0.000560 -0.000197 -0.000019 0.000049 0.000094 -0.000158
-0.000058 0.000071 0.000063 -0.000080 0.000096 0.000431 -0.000628 -0.000280 0.000244 0.000152
-0.321874 0.010773 0.079501 0.076405 -0.000166 -0.002463 -0.000661 -0.001265 -0.006249 -0.002436
-0.003755 -0.001910 -0.003008 -0.002800 -0.001144 0.000091 -0.000279 0.000146 -0.000257 -0.000484
-0.000462 -0.000090 -0.000049 -0.001196 -0.001236 -0.000697 -0.000225 -0.000044 0.000219 0.000280
0.000924 -0.000994 -0.000081 0.000043 0.000098 -0.000065 -0.000040 -0.000189 -0.000106 -0.000140
0.000002 0.000445 -0.000283 -0.000231 -0.000424 -0.000296 -0.320967 0.011205 0.083031 0.089090
0.000335 0.000125 -0.000498 0.002829 0.000390 -0.001650 0.007329 -0.000411 -0.001725 0.003176
0.000172 0.000740 -0.001984 -0.000700 -0.000014 -0.000031 0.000006 0.000180 -0.001315 -0.000327
-0.000280 -0.000020 0.000862 0.000506 0.000345 -0.000294 0.000361 0.000442 0.000064 -0.000126
0.000145 -0.000044 0.000076 -0.000012 0.000003 0.000275 -0.000456 0.000628 -0.000214 0.000173
-0.000069 -0.000027
9.1 + -0.6035 -9.4876 -0.000015 0.000045 0.013317 -0.000467 0.001484 0.005581 0.000824 -0.010168 -0.003677 -0.005824
0.248505 0.086089 0.140267 0.013168 0.005000 0.007700 0.007045 0.004850 0.005612 -0.020939
-0.005932 -0.010874 -0.000921 -0.000450 -0.000610 0.003170 0.005150 0.001266 -0.006756 0.005854
0.004794 0.006611 0.000578 -0.009642 0.006570 0.002982 0.004082 0.000320 -0.005699 0.003607
-0.000605 0.000181 0.001068 0.000922 0.000825 -0.000200 0.001283 -0.002754 0.001073 0.002303
0.000280 0.000502 -0.001259 0.001295 -0.001392 0.000916 0.001057 -0.001706 -0.000218 0.000055
0.000541 -0.000950 0.000162 0.000766 -0.000019 -0.000251 -0.000417 -0.000370 -0.000140 0.000429
-0.000058 -0.000010 0.000521 0.000116 -0.000389 0.000076 0.000426 0.000417 -0.000487 -0.000196
-0.000400 -0.000577 -0.000308 -0.000168 -0.000075 0.020754 -0.001064 0.003018 0.004866 0.001176
0.484054 0.233914 0.322315 -0.009718 -0.005164 -0.006808 -0.016542 -0.004282 -0.008327 -0.006865
-0.000404 -0.002517 0.005904 0.003122 0.004119 0.002595 0.000163 -0.003491 -0.004108 -0.002123
0.007001 0.000542 -0.009298 -0.011322 -0.005247 0.015287 0.000458 -0.021133 -0.023101 -0.014662
0.008193 0.004997 -0.006105 -0.015324 0.002016 -0.000351 -0.000280 0.000308 0.000333 -0.000040
0.000116 0.000972 -0.003667 0.001881 0.000429 0.001043 -0.000835 -0.006049 -0.001779 -0.001219
0.000302 -0.000123 0.000798 0.000864 -0.000658 0.001665 0.000702 -0.000039 0.000541 -0.000612
0.000362 0.000315 -0.000542 -0.000429 0.000185 0.001474 0.000562 -0.000270 -0.001110 0.001043
0.001576 -0.000716 -0.000657 0.002491 0.322402 -0.010392 -0.081352 -0.106028 -0.002822 0.000324
-0.001547 0.001775 0.002078 -0.006811 0.004174 0.007355 -0.002350 0.005301 -0.000869 -0.000036
-0.007373 0.000040 -0.000018 -0.000204 -0.000563 -0.000643 -0.000646 -0.000532 0.000190 -0.002260
-0.001130 -0.001924 0.000267 0.000635 -0.001870 -0.000235 -0.000084 0.000018 -0.000179 0.000142
0.000105 0.000319 -0.000214 -0.000051 0.000986 -0.000117 0.000306 -0.000381 0.000243 -0.000367
-0.640845 0.015164 0.153903 0.204746 0.005319 -0.003319 -0.000007 -0.001073 -0.014168 0.002301
-0.002904 -0.004111 0.004948 0.002217 0.002051 0.004976 0.004199 0.000472 0.000006 -0.000657
-0.000987 -0.000059 0.001920 0.001406 -0.001158 -0.003552 0.000705 0.001707 0.001723 -0.000490
-0.003384 0.001567 0.000207 -0.000004 0.000404 -0.000610 0.000052 -0.000031 -0.000354 0.000735
0.000077 0.000390 -0.001279 0.000612 0.000450 -0.000564 0.321898 -0.010397 -0.081327 -0.105779
-0.002818 0.001424 0.000920 -0.001664 0.005386 0.000644 -0.006199 0.009179 0.001763 -0.000419
-0.003620 -0.006308 0.001370 0.000546 0.000034 -0.000613 -0.000067 -0.000304 0.001557 -0.000035
-0.002074 0.000200 0.000559 0.001954 -0.000356 -0.000758 0.000804 0.001573 0.000332 0.000046
-0.000315 0.000043 -0.000026 -0.000014 0.000057 0.000123 -0.000690 -0.000660 0.000143 0.000107
-0.000500 -0.000449
10.1 + -0.5981 -9.2840 0.000000 0.000001 0.000177 -0.000005 0.000009 0.000061 0.000020 0.001399 0.003097 -0.004266
-0.054100 -0.121283 0.168220 -0.001452 -0.003180 0.004359 0.001023 0.002486 -0.003517 0.004615
0.010403 -0.014403 0.000110 0.000242 -0.000331 0.005031 0.001258 -0.005348 0.005725 0.003924
0.007310 0.001280 -0.006809 0.007714 0.005281 0.004377 0.000698 -0.003952 0.004539 0.003103
-0.001019 0.000472 -0.000181 -0.000355 -0.000239 0.001291 0.002129 -0.000397 -0.000759 -0.001471
-0.000528 0.001481 -0.000247 0.002828 -0.000218 -0.000987 -0.001701 0.000784 0.000976 0.000448
0.000626 -0.000170 -0.000271 -0.000475 -0.000222 0.000504 -0.000530 -0.000606 0.000139 -0.000070
0.000284 -0.000376 -0.000410 0.000153 0.000474 0.000463 0.000550 0.000330 0.000502 -0.000320
0.000224 0.000382 -0.000220 -0.000092 -0.000001 0.000313 -0.000014 0.000037 0.000147 0.000008
-0.164896 -0.370358 0.517177 0.003369 0.007557 -0.010562 0.004066 0.009214 -0.012773 0.002359
0.005429 -0.007551 -0.001953 -0.004374 0.006110 0.005377 -0.002399 0.000773 0.001965 0.001313
0.014876 -0.006293 0.001540 0.005819 0.003903 0.033802 -0.015146 0.005007 0.012240 0.008191
0.012957 0.000323 -0.008708 0.011521 0.007949 0.000035 0.000152 0.000683 0.000736 0.000460
0.000261 -0.000424 -0.002808 0.005213 0.000498 -0.001200 -0.002420 0.003424 0.000239 0.000007
0.001414 0.002215 0.002141 0.001001 0.001140 -0.001093 0.000902 0.000300 -0.000411 -0.000100
-0.000479 -0.000103 0.000690 -0.000431 -0.000341 0.001015 0.001895 -0.000712 -0.000630 0.000549
0.000693 0.001289 0.000127 -0.001656 -0.582479 0.016599 0.149260 0.183351 0.005051 0.001402
0.003034 -0.000093 0.002712 0.012690 0.000166 -0.001783 0.003426 0.006747 -0.009616 -0.000093
-0.000198 0.000655 -0.000672 0.000081 0.000704 0.000245 0.002001 -0.000677 -0.000053 0.003423
0.000070 0.001484 0.000370 -0.000561 0.003360 0.000533 -0.000117 -0.000351 0.000281 -0.000426
-0.000114 -0.000344 0.000132 -0.000075 -0.000488 0.000215 -0.000440 -0.000106 -0.001312 0.000437
-0.000784 0.000006 0.000200 0.000151 0.000005 -0.000462 -0.001024 0.001426 -0.001453 -0.003217
0.004464 -0.002701 -0.006049 0.008429 0.002631 0.005928 -0.008225 0.000444 -0.000407 0.000426
-0.000072 -0.000054 0.000677 -0.000898 0.001129 -0.000420 -0.000304 -0.000629 0.000397 -0.000291
-0.000095 -0.000064 0.000241 0.000068 -0.000001 0.000014 -0.000045 -0.000151 0.000118 -0.000525
0.000192 -0.000141 -0.000285 -0.000210 0.000362 -0.000045 0.583228 -0.016681 -0.149611 -0.183610
-0.005060 -0.000325 -0.000622 -0.003274 0.001176 -0.003997 -0.012297 -0.000115 -0.007746 -0.000717
0.008414 -0.002595 0.003850 0.001169 -0.000055 0.000032 0.000060 0.000266 0.003130 -0.000415
-0.001307 -0.000196 0.002123 0.002336 -0.000145 -0.002257 0.000184 0.001910 0.000136 -0.000173
-0.000693 0.000096 0.000073 0.000050 0.000001 0.000978 -0.000588 -0.001029 -0.000074 0.000033
0.000121 0.000155
11.1 + -0.4972 -11.2368 0.000584 -0.000364 -0.218658 0.008462 -0.056213 -0.173940 -0.020793 0.008653 -0.013192 -0.006712
-0.347648 0.533402 0.272175 -0.006377 0.010181 0.005275 0.032081 -0.045351 -0.022331 0.032612
-0.044398 -0.021422 -0.003645 0.005274 0.002623 -0.006848 -0.025664 -0.017744 -0.013390 0.012349
-0.006691 -0.024627 -0.016864 -0.012668 0.011961 -0.006505 -0.019476 -0.011699 -0.008832 0.011517
-0.003845 -0.011495 -0.006887 -0.005394 0.007104 0.003729 0.000756 -0.002314 -0.002272 0.000896
0.002319 -0.004393 0.002390 -0.000054 -0.003003 0.001105 -0.001641 0.001889 -0.003185 0.001346
-0.000672 -0.002013 0.002014 -0.002781 0.001279 -0.002032 -0.000061 0.000151 0.000516 -0.000484
-0.000594 -0.000347 0.000044 0.000555 -0.000159 0.000321 -0.000016 0.000262 -0.000217 -0.000300
-0.000133 -0.000038 0.000760 0.000020 -0.001505 0.061865 -0.015848 0.030688 0.030328 0.001450
0.312595 -0.401358 -0.187748 -0.006310 0.008417 0.004018 -0.000809 -0.003046 -0.002499 0.019577
-0.029737 -0.015145 0.007755 -0.010774 -0.005246 -0.001357 -0.003147 -0.001480 -0.000953 0.002114
-0.005820 -0.013712 -0.006573 -0.004327 0.009177 -0.017164 -0.038391 -0.017244 -0.011349 0.027259
-0.005962 -0.010480 -0.002985 -0.005896 0.015760 -0.000076 0.000229 -0.000216 -0.000074 0.000604
0.000001 0.000253 -0.001216 0.001001 0.007170 -0.008272 0.005480 -0.002681 0.001722 -0.002079
0.004128 0.000773 -0.005426 0.010887 -0.002526 0.003377 -0.000143 0.000101 0.000488 -0.000660
-0.000667 -0.000053 0.000424 0.000728 0.000215 0.000800 0.000313 0.001029 -0.001671 -0.001824
-0.000069 0.000762 0.003571 0.001258 -0.177804 -0.000854 0.036942 0.043958 0.001361 0.001452
-0.000040 -0.000974 0.004878 0.002901 -0.003458 0.008637 -0.004327 -0.006194 -0.005583 0.003619
-0.002108 -0.000034 -0.000512 0.000242 -0.000207 0.000344 -0.000065 -0.001495 0.000346 0.000048
0.000991 -0.000962 -0.000487 -0.001333 0.000799 0.000470 -0.000046 0.000111 0.000125 -0.000281
-0.000103 0.000162 0.000105 -0.000019 -0.000198 -0.000010 -0.000103 0.000092 -0.000518 0.000037
-0.180145 -0.000940 0.029547 0.032665 0.000485 -0.000216 -0.001356 -0.001042 -0.003700 -0.004360
-0.004318 0.000019 -0.009181 -0.006602 -0.005697 0.009059 0.004551 -0.000134 -0.000573 -0.000436
-0.000055 -0.000160 -0.000053 -0.001247 -0.001292 -0.000571 -0.000466 -0.000042 -0.000045 0.000001
-0.000706 0.001087 -0.000134 0.000060 0.000109 -0.000034 -0.000104 -0.000291 -0.000165 0.000233
-0.000115 0.000062 -0.000151 -0.000024 0.000292 -0.000025 -0.177643 -0.000860 0.037051 0.044175
0.001362 0.000894 -0.001291 0.000771 0.002062 -0.003384 0.005321 0.006339 -0.009513 0.001006
-0.006573 0.000975 0.001463 -0.000349 -0.000071 -0.000325 0.000012 0.000499 -0.001323 -0.000524
-0.000553 0.000041 0.000998 -0.000288 -0.001840 0.000565 -0.000124 -0.000179 0.000151 -0.000231
0.000227 -0.000051 0.000162 -0.000024 0.000000 -0.000344 0.000377 0.000248 -0.000011 -0.000009
-0.000057 -0.000085
12.1 + -0.4316 -10.9141 -0.000029 -0.000251 -0.002494 -0.000650 0.002550 0.001244 -0.001454 -0.008437 -0.003163 -0.004876
0.743995 0.283423 0.433371 0.013989 0.005362 0.008168 0.023982 0.011171 0.015419 0.024208
0.010455 0.014987 0.008643 0.003095 0.004895 -0.001400 -0.000928 0.000947 0.002939 -0.000840
-0.001488 -0.000851 0.001155 0.003411 -0.001159 -0.000768 -0.000473 0.000552 0.001932 -0.000894
0.003704 0.005010 0.000345 -0.007742 0.005229 0.000644 0.001245 -0.006703 0.003258 0.007049
0.005392 0.006246 0.000534 0.000526 -0.003534 0.001633 0.003944 0.003315 0.003655 -0.000403
0.000828 -0.002715 0.001617 0.002636 0.001100 0.002198 0.000295 0.000195 0.000017 -0.000152
0.000049 -0.000028 -0.000330 0.000037 0.000208 0.000005 -0.000129 -0.000228 0.000254 0.000007
0.000085 0.000227 0.000335 0.000094 -0.000023 -0.003964 0.000483 -0.004505 0.007547 0.003098
-0.206136 -0.080953 -0.121747 0.002372 0.000862 0.001352 0.014539 0.006094 0.008875 0.010067
0.007602 0.008551 -0.007315 -0.003305 -0.004632 -0.002055 -0.000993 0.001830 0.003905 -0.000189
-0.006750 -0.004130 0.005016 0.013420 -0.002530 -0.005555 0.000829 0.008835 0.012001 0.001540
0.002402 0.009704 0.007609 -0.010100 0.018569 -0.000014 0.000423 -0.000270 -0.000168 -0.000030
-0.000636 -0.001020 -0.001741 0.001388 -0.000415 0.000654 -0.000764 -0.003698 -0.002320 0.000002
0.000049 0.000960 -0.000586 -0.002137 -0.001766 -0.002898 -0.000056 0.000261 -0.000211 -0.000064
-0.000020 0.000054 -0.000031 -0.000056 0.000371 -0.000100 0.000734 -0.000213 -0.000558 -0.000059
0.000198 -0.000195 -0.000427 0.000980 -0.153853 0.003138 0.019316 -0.000768 0.001562 -0.000188
0.000647 -0.000760 0.000380 0.002222 -0.002183 -0.001298 0.001257 -0.005752 0.001707 0.000560
-0.013246 0.000014 -0.000058 0.000083 0.000258 0.000268 -0.000546 -0.000375 0.000239 0.000487
0.000532 -0.001353 -0.000485 0.000720 0.000001 -0.000478 0.000022 0.000056 0.000056 -0.000091
-0.000065 -0.000122 0.000064 -0.000095 0.000083 -0.000411 -0.000082 0.000028 -0.000105 -0.000248
0.328782 -0.006305 -0.047002 -0.004363 -0.003208 0.001376 0.000199 0.000592 0.005001 0.002180
0.003187 0.004054 0.006871 0.006264 0.005832 0.011631 0.010285 -0.000180 0.000122 0.000389
0.000490 0.000005 -0.000045 0.001137 0.001308 0.000962 0.000091 0.000851 0.001495 0.000439
-0.000543 -0.000131 -0.000033 -0.000019 -0.000171 0.000225 0.000014 0.000100 0.000181 -0.000159
0.000066 0.000421 -0.000342 -0.000029 -0.000417 -0.000202 -0.149900 0.003063 0.018762 -0.000823
0.001526 -0.000651 -0.000388 0.000661 -0.001174 -0.001225 0.002568 -0.003858 -0.004253 0.001898
-0.004070 -0.011965 0.004200 -0.000285 -0.000026 0.000221 0.000029 0.000112 -0.000482 -0.000445
0.000350 0.000445 0.000494 0.000319 -0.000487 -0.000324 0.001460 0.000500 -0.000112 -0.000050
0.000118 -0.000009 0.000048 -0.000032 -0.000071 0.000138 0.000263 -0.000144 0.000199 0.000134
-0.000127 -0.000290
13.1 + -0.3702 -10.8663 0.000000 -0.000004 -0.000049 -0.000011 0.000037 0.000051 0.000005 -0.002246 -0.005144 0.007222
-0.241146 -0.552571 0.775453 0.003370 0.007721 -0.010841 0.005864 0.013503 -0.018898 -0.011562
-0.026434 0.037167 -0.005394 -0.012352 0.017343 -0.001547 0.000829 -0.000450 -0.000406 -0.000262
-0.000282 0.000734 -0.001064 0.000558 0.000393 -0.000042 0.000359 -0.000575 0.000352 0.000245
0.005017 0.001481 -0.005662 0.005866 0.004098 0.008858 0.004419 0.000350 0.000851 -0.002010
-0.004905 0.004644 0.004532 0.002634 0.000224 0.000392 -0.001193 -0.002404 0.002467 0.003932
0.002885 0.000212 0.000222 -0.001341 -0.001933 0.002318 0.000270 0.000308 -0.000056 0.000074
-0.000209 0.000247 0.000173 -0.000088 -0.000240 0.000167 0.000191 -0.000179 -0.000073 -0.000165
0.000248 0.000070 -0.000031 -0.000267 -0.000001 -0.000048 0.000004 -0.000082 0.000106 0.000064
0.044090 0.100992 -0.141727 -0.000255 -0.000590 0.000824 -0.003331 -0.007619 0.010718 -0.006384
-0.014436 0.020410 0.001960 0.004490 -0.006308 -0.003588 0.000707 0.001029 -0.002267 -0.001560
-0.011642 0.001492 0.004717 -0.008235 -0.005690 -0.012966 0.001929 0.004897 -0.008923 -0.006186
0.005847 0.004261 -0.010929 0.009611 0.006777 -0.000290 0.000385 -0.000456 -0.000653 -0.000567
0.000127 0.000329 -0.002696 0.003992 -0.000536 -0.002009 -0.002568 0.002625 0.000601 -0.003471
0.001923 -0.002459 -0.003803 -0.002989 0.001963 0.000987 0.000024 0.000356 0.000006 -0.000035
0.000181 0.000192 0.000118 0.000103 -0.000243 0.000672 0.001443 -0.000212 -0.000173 0.000343
0.000575 0.000878 0.000075 -0.001044 0.222471 -0.003580 -0.026393 0.037018 0.002742 -0.000515
-0.000840 0.000093 -0.002962 -0.002622 0.001657 -0.006781 -0.000680 0.001385 -0.013402 -0.004180
0.005142 -0.000207 0.000303 -0.000048 -0.000226 -0.000177 -0.000146 0.001205 0.000010 0.000309
-0.000756 -0.000114 -0.000557 0.000049 0.001915 -0.000722 0.000055 0.000057 -0.000079 0.000172
0.000027 -0.000008 -0.000086 -0.000098 -0.000024 0.000128 -0.000489 -0.000158 -0.000088 -0.000181
0.001900 -0.000035 -0.000256 0.000262 0.000018 0.000144 0.000311 -0.000426 0.000232 0.000488
-0.000626 0.000518 0.001177 -0.001500 0.001109 0.002435 -0.003168 -0.000120 0.000095 -0.000084
0.000004 0.000002 -0.000550 0.000070 0.000255 -0.000406 -0.000278 -0.001643 -0.000424 0.001807
-0.001917 -0.001310 -0.000079 -0.000002 -0.000045 -0.000060 -0.000033 0.000039 0.000001 -0.000008
0.000031 -0.000308 -0.000361 -0.000263 -0.000102 0.000227 -0.223994 0.003601 0.026513 -0.037402
-0.002766 0.000168 0.000076 0.000978 0.001177 -0.001363 0.003918 0.005134 -0.002921 0.003616
0.008451 -0.006978 0.010296 -0.000469 -0.000015 -0.000026 -0.000034 0.000004 -0.000899 -0.000443
-0.000689 -0.000349 0.000740 0.001101 0.000446 -0.000498 -0.001161 0.001210 0.000037 -0.000021
0.000209 -0.000023 0.000055 -0.000001 0.000042 -0.000182 -0.000014 -0.000425 0.000128 -0.000043
0.000166 0.000264
ELECTRON ORBITALS FOR NEGATIVE SPIN
===================================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz
1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px
1 2py 1 2pz 1 2px 1 2py 1 2pz 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1-
1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1-
1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2-
1 4f3- 1 4f2+ 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 1 4f1+
1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 1 5g0 1 5g2- 1 5g1+ 1 5g4+
1 5g1- 1 5g2+ 1 5g4- 1 5g3+ 1 5g3- 1 5g0 1 5g2- 1 5g1+ 1 5g4+ 1 5g1-
1 5g2+ 1 5g4- 1 5g3+ 1 5g3- 2 1s 2 1s 2 1s 2 1s 2 1s 2 1s
2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px
2 2py 2 2pz 2 2px 2 2py 2 2pz 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1-
2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1-
2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2-
2 4f3- 2 4f2+ 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 2 4f1+
2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 2 5g0 2 5g2- 2 5g1+ 2 5g4+
2 5g1- 2 5g2+ 2 5g4- 2 5g3+ 2 5g3- 2 5g0 2 5g2- 2 5g1+ 2 5g4+ 2 5g1-
2 5g2+ 2 5g4- 2 5g3+ 2 5g3- 3 1s 3 1s 3 1s 3 1s 3 1s 3 2px
3 2py 3 2pz 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 2px 3 2py
3 2pz 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+
3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 4f1+ 3 4f1- 3 4f0 3 4f3+
3 4f2- 3 4f3- 3 4f2+ 3 4f1+ 3 4f1- 3 4f0 3 4f3+ 3 4f2- 3 4f3- 3 4f2+
4 1s 4 1s 4 1s 4 1s 4 1s 4 2px 4 2py 4 2pz 4 2px 4 2py
4 2pz 4 2px 4 2py 4 2pz 4 2px 4 2py 4 2pz 4 3d0 4 3d2- 4 3d1+
4 3d2+ 4 3d1- 4 3d0 4 3d2- 4 3d1+ 4 3d2+ 4 3d1- 4 3d0 4 3d2- 4 3d1+
4 3d2+ 4 3d1- 4 4f1+ 4 4f1- 4 4f0 4 4f3+ 4 4f2- 4 4f3- 4 4f2+ 4 4f1+
4 4f1- 4 4f0 4 4f3+ 4 4f2- 4 4f3- 4 4f2+ 5 1s 5 1s 5 1s 5 1s
5 1s 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz
5 2px 5 2py 5 2pz 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 3d0 5 3d2-
5 3d1+ 5 3d2+ 5 3d1- 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 4f1+ 5 4f1-
5 4f0 5 4f3+ 5 4f2- 5 4f3- 5 4f2+ 5 4f1+ 5 4f1- 5 4f0 5 4f3+ 5 4f2-
5 4f3- 5 4f2+
1.1 - -91.9620 -222.2539 0.999886 -0.000805 -0.001536 0.000010 0.001693 0.000591 0.000073 -0.000041 0.000051 0.000024
-0.000027 0.000006 -0.000005 0.000093 -0.000119 -0.000055 -0.000287 0.000419 0.000209 0.000018
0.000016 0.000017 0.000000 0.000004 0.000003 -0.000073 -0.000177 -0.000087 -0.000065 0.000127
-0.000011 -0.000021 -0.000007 -0.000004 0.000017 0.000004 0.000018 0.000014 0.000010 -0.000005
0.000008 0.000014 0.000004 -0.000004 -0.000003 0.000009 -0.000012 -0.000039 0.000055 -0.000052
0.000016 -0.000019 -0.000002 0.000002 0.000009 -0.000012 0.000011 -0.000004 0.000004 0.000003
-0.000004 -0.000027 0.000032 -0.000023 0.000008 -0.000008 0.000002 0.000000 -0.000002 0.000002
0.000002 0.000000 -0.000002 -0.000001 0.000000 -0.000006 0.000001 0.000013 -0.000017 -0.000018
0.000000 0.000014 0.000018 0.000006 -0.000013 -0.000050 0.000012 0.000043 -0.001251 -0.000247
0.000015 -0.000017 -0.000008 -0.000009 0.000003 -0.000001 -0.000202 0.000295 0.000148 0.000025
-0.000008 0.000002 -0.000014 0.000025 0.000013 -0.000002 -0.000004 -0.000002 -0.000002 0.000003
0.000008 0.000026 0.000017 0.000016 -0.000020 0.000087 0.000228 0.000122 0.000090 -0.000150
-0.000011 -0.000017 -0.000002 -0.000012 0.000036 0.000001 -0.000001 -0.000007 0.000008 -0.000004
0.000002 -0.000002 0.000008 -0.000008 0.000043 -0.000043 0.000001 -0.000002 -0.000008 0.000032
-0.000045 -0.000023 0.000067 -0.000133 0.000031 -0.000058 0.000004 -0.000001 -0.000003 0.000005
0.000004 0.000000 -0.000004 -0.000001 -0.000002 0.000017 -0.000003 0.000019 -0.000022 -0.000024
-0.000001 0.000010 0.000054 0.000010 0.000051 -0.000091 0.000045 0.000314 0.000006 0.000003
0.000005 -0.000001 -0.000010 0.000009 -0.000003 -0.000095 0.000035 0.000038 0.000008 -0.000069
-0.000023 0.000001 0.000000 0.000001 0.000001 0.000000 -0.000007 0.000006 -0.000008 0.000002
0.000001 0.000008 -0.000016 0.000035 -0.000002 0.000016 0.000000 0.000001 0.000000 0.000000
0.000002 0.000000 0.000000 0.000002 0.000011 0.000016 -0.000014 0.000001 0.000012 -0.000003
0.000055 -0.000094 -0.000024 0.000332 0.000015 -0.000006 0.000002 0.000000 -0.000005 -0.000011
-0.000009 -0.000019 0.000061 0.000037 0.000062 -0.000029 -0.000001 0.000001 0.000000 -0.000001
0.000000 -0.000002 -0.000007 -0.000011 -0.000002 0.000001 0.000008 0.000003 -0.000024 -0.000030
-0.000014 -0.000017 -0.000001 0.000001 0.000000 -0.000001 0.000001 -0.000002 0.000000 -0.000013
0.000002 0.000014 -0.000005 0.000000 -0.000018 0.000002 0.000051 -0.000091 0.000046 0.000314
0.000006 0.000001 0.000000 0.000005 -0.000013 0.000004 0.000004 -0.000078 0.000074 -0.000016
0.000017 -0.000048 -0.000052 -0.000001 0.000001 0.000000 0.000000 0.000000 0.000006 -0.000007
0.000007 -0.000002 -0.000001 -0.000023 0.000021 -0.000008 0.000011 0.000025 -0.000001 0.000001
-0.000001 -0.000001 0.000002 0.000000 0.000000 0.000010 -0.000015 0.000006 -0.000017 0.000007
-0.000004 -0.000002
2.1 - -11.2647 -35.3193 -0.000013 -0.000050 -0.000077 -0.000207 0.000032 0.000709 0.000464 -0.000084 0.000128 0.000065
-0.000438 0.000658 0.000333 0.000202 -0.000297 -0.000149 -0.000220 0.000231 0.000094 -0.000368
0.000434 0.000193 -0.000070 0.000089 0.000041 -0.000198 -0.000491 -0.000250 -0.000155 0.000293
-0.000046 -0.000103 -0.000047 -0.000028 0.000067 0.000001 0.000001 0.000000 -0.000001 0.000001
-0.000088 -0.000208 -0.000100 -0.000057 0.000124 0.000012 -0.000031 -0.000107 0.000155 -0.000124
0.000040 -0.000024 0.000005 -0.000004 -0.000002 0.000005 -0.000013 0.000004 -0.000008 0.000016
-0.000029 -0.000086 0.000124 -0.000107 0.000038 -0.000025 0.000006 -0.000001 0.000001 -0.000001
-0.000003 0.000000 0.000000 0.000012 0.000002 -0.000027 0.000001 0.000029 -0.000042 -0.000037
0.000008 0.000043 0.000022 0.000015 1.000838 0.006643 0.003347 -0.013009 -0.007590 -0.000600
0.001827 -0.002924 -0.001518 -0.000851 0.001318 0.000675 0.000030 0.000412 0.000309 -0.000002
0.000092 0.000066 0.000021 -0.000034 -0.000018 -0.000011 -0.000020 -0.000006 0.000000 0.000012
0.000056 0.000080 0.000008 -0.000018 -0.000059 -0.000309 -0.000533 -0.000147 -0.000020 0.000388
-0.000091 -0.000159 -0.000045 -0.000003 0.000108 -0.000017 -0.000022 0.000160 -0.000121 -0.000004
-0.000048 0.000005 -0.000005 -0.000002 -0.000013 0.000023 -0.000010 0.000002 0.000007 -0.000031
0.000015 0.000085 -0.000081 0.000033 -0.000063 -0.000003 0.000031 -0.000005 -0.000009 0.000008
0.000005 0.000004 -0.000009 0.000037 0.000013 0.000043 0.000002 -0.000013 0.000011 0.000004
-0.000002 -0.000021 0.000051 0.000017 0.001094 -0.000106 0.002941 0.000711 0.000037 -0.000004
-0.000018 0.000005 -0.000043 -0.000078 0.000031 -0.000494 -0.001315 0.000377 -0.000085 -0.000166
0.000055 -0.000023 0.000029 -0.000010 -0.000034 -0.000025 0.000007 -0.000010 0.000013 0.000007
0.000013 0.000007 -0.000002 0.000028 -0.000026 0.000011 0.000010 0.000028 -0.000015 0.000035
0.000019 0.000027 -0.000030 -0.000026 -0.000072 0.000048 -0.000115 -0.000081 -0.000049 0.000091
0.000967 -0.000035 0.002821 0.000559 0.000020 0.000013 -0.000001 0.000004 0.000125 0.000019
0.000054 0.001359 0.000120 0.000521 0.000186 0.000030 0.000081 -0.000019 0.000006 0.000032
0.000042 0.000004 0.000003 0.000003 -0.000001 0.000006 -0.000015 -0.000015 -0.000022 -0.000002
0.000029 -0.000018 -0.000020 -0.000003 -0.000019 0.000041 0.000002 0.000003 0.000041 0.000045
0.000010 0.000059 -0.000109 -0.000025 -0.000033 -0.000134 0.001096 -0.000107 0.002946 0.000715
0.000037 0.000003 -0.000001 -0.000019 -0.000003 0.000011 -0.000093 0.000092 -0.000004 -0.001453
-0.000006 0.000013 -0.000194 0.000056 -0.000001 -0.000007 0.000001 -0.000002 -0.000020 0.000006
0.000001 0.000002 0.000009 0.000001 0.000025 -0.000015 0.000000 0.000028 0.000016 -0.000006
-0.000063 -0.000009 0.000000 -0.000004 -0.000004 -0.000025 -0.000016 0.000191 0.000032 0.000002
0.000016 0.000007
3.1 - -8.9624 -41.8228 -0.000408 0.997365 -0.004295 0.003572 -0.002847 0.005399 0.001432 -0.004458 0.006620 0.003332
-0.009290 0.013719 0.006889 0.003272 -0.004854 -0.002442 0.005981 -0.008638 -0.004296 0.000378
-0.001272 -0.000801 -0.000204 0.000177 0.000060 -0.000172 0.000135 0.000373 0.000350 0.000168
0.000505 0.000115 -0.000561 -0.000420 -0.000838 -0.000445 -0.000269 0.000318 0.000224 0.000765
-0.000302 -0.000630 -0.000257 -0.000053 0.000308 0.000000 0.000014 0.000045 -0.000079 0.000095
0.000005 0.000045 0.000004 -0.000001 -0.000004 0.000004 -0.000013 -0.000001 -0.000014 0.000157
-0.000012 -0.000034 -0.000105 0.000013 0.000127 -0.000128 -0.000007 -0.000012 0.000006 -0.000017
-0.000008 0.000026 0.000037 0.000019 0.000024 0.000017 0.000035 -0.000018 0.000030 0.000021
-0.000048 -0.000082 -0.000047 -0.000035 -0.000132 0.000050 -0.000423 -0.000015 0.008508 0.000779
0.000149 -0.000231 -0.000118 0.000017 0.000036 0.000032 0.000436 -0.000647 -0.000326 -0.002297
0.001587 0.000384 0.000058 0.000035 0.000045 -0.000006 -0.000009 -0.000002 0.000000 0.000008
0.000010 -0.000025 -0.000040 -0.000042 0.000004 -0.000342 -0.000472 -0.000039 0.000137 0.000316
0.000223 0.000263 -0.000017 0.000149 -0.000622 -0.000001 -0.000001 0.000009 -0.000006 -0.000002
-0.000004 -0.000002 0.000020 -0.000034 0.000157 -0.000141 0.000000 -0.000005 -0.000005 0.000272
0.000045 0.000344 -0.000742 0.000418 0.000139 -0.000134 0.000000 0.000005 0.000011 -0.000024
-0.000023 0.000005 0.000019 0.000036 0.000022 0.000013 0.000047 -0.000027 0.000049 0.000022
-0.000074 -0.000108 -0.000063 -0.000058 0.000015 -0.000052 -0.001274 -0.002635 -0.000109 -0.000001
-0.000020 -0.000003 0.000025 0.000132 0.000000 -0.000101 0.000097 -0.000171 -0.000061 0.000488
0.000357 0.000009 -0.000001 0.000001 0.000004 0.000001 -0.000018 0.000002 -0.000010 0.000052
-0.000014 -0.000111 0.000117 -0.000124 0.000017 -0.000171 0.000004 0.000000 -0.000001 -0.000001
0.000002 -0.000006 -0.000002 -0.000025 -0.000026 -0.000082 0.000014 0.000001 -0.000019 0.000017
0.000024 -0.000039 -0.001966 -0.004939 -0.000092 0.000012 -0.000003 0.000002 -0.000094 -0.000019
-0.000044 0.000063 -0.000421 -0.000288 -0.001034 0.000211 -0.000170 0.000002 0.000000 -0.000003
-0.000011 0.000009 0.000015 0.000028 0.000007 0.000030 -0.000063 0.000049 0.000300 0.000255
0.000219 -0.000137 0.000003 -0.000003 0.000001 0.000000 0.000000 0.000007 0.000005 0.000051
-0.000032 -0.000043 0.000036 -0.000025 0.000089 0.000015 0.000015 -0.000052 -0.001255 -0.002606
-0.000110 0.000004 -0.000010 -0.000017 -0.000016 0.000042 0.000128 -0.000186 -0.000076 0.000087
-0.000060 0.000512 0.000313 -0.000007 0.000005 0.000001 -0.000003 -0.000004 -0.000014 -0.000023
0.000030 0.000028 -0.000032 0.000190 -0.000089 0.000041 0.000047 -0.000150 -0.000004 0.000004
0.000000 -0.000003 0.000001 0.000001 -0.000004 -0.000002 0.000052 -0.000013 0.000076 0.000014
0.000010 0.000002
4.1 - -6.6448 -38.7506 -0.000498 -0.006943 -0.002942 0.004245 -0.002177 -0.005824 -0.001390 -0.526191 0.765157 0.380604
-0.007360 0.010508 0.005235 0.002547 -0.003684 -0.001847 0.006906 -0.009864 -0.004898 0.003205
-0.004452 -0.002184 0.000035 -0.000063 -0.000034 0.000691 0.001381 0.000519 0.000323 -0.001089
0.000341 0.000898 0.000484 0.000377 -0.000613 -0.000279 -0.000712 -0.000372 -0.000291 0.000502
0.000044 0.000101 0.000046 0.000015 -0.000050 -0.000298 0.000097 0.000551 -0.000475 0.000500
-0.000308 0.000411 0.000107 -0.000033 -0.000197 0.000167 -0.000183 0.000104 -0.000158 -0.000027
0.000006 0.000031 -0.000014 0.000007 -0.000035 0.000010 0.000010 0.000006 -0.000032 0.000046
0.000042 -0.000014 -0.000049 -0.000057 -0.000026 0.000022 -0.000043 -0.000078 0.000089 0.000109
0.000059 -0.000012 -0.000093 0.000007 -0.000264 -0.000248 -0.000853 0.002267 0.003661 0.001105
0.000310 -0.000430 -0.000209 -0.000209 0.000340 0.000177 0.002053 -0.003241 -0.001680 0.001906
-0.003063 -0.001592 0.000206 -0.000301 -0.000150 0.000025 0.000055 0.000024 0.000014 -0.000036
-0.000121 -0.000265 -0.000116 -0.000062 0.000171 -0.001063 -0.002152 -0.000825 -0.000627 0.001839
-0.000196 -0.000427 -0.000183 -0.000106 0.000285 0.000003 -0.000006 0.000010 -0.000004 -0.000011
0.000002 -0.000004 -0.000083 0.000083 0.000418 -0.000508 0.000370 -0.000178 0.000105 -0.000461
0.000378 0.000103 -0.000250 0.000906 -0.000440 0.000520 -0.000009 0.000005 0.000044 -0.000064
-0.000069 0.000002 0.000053 0.000094 0.000032 0.000083 -0.000034 0.000003 0.000014 -0.000001
0.000010 -0.000007 0.000122 0.000013 0.000132 -0.000319 0.001147 0.000821 0.000049 0.000009
-0.000008 -0.000002 -0.000020 0.000114 -0.000009 0.000349 -0.000700 -0.000249 -0.000154 -0.000099
0.000075 0.000000 -0.000001 -0.000001 0.000002 -0.000003 0.000009 -0.000001 -0.000033 0.000032
0.000026 -0.000049 0.000049 -0.000216 0.000035 0.000105 -0.000005 0.000002 0.000004 -0.000012
0.000009 -0.000001 0.000007 0.000006 -0.000071 -0.000021 0.000013 0.000046 -0.000097 0.000044
0.000192 -0.000357 0.000528 0.000178 0.000003 0.000005 -0.000007 -0.000003 -0.000137 0.000012
-0.000036 0.000185 -0.000193 -0.000078 0.000034 0.000040 0.000040 0.000002 0.000000 -0.000003
-0.000004 -0.000001 0.000003 0.000003 0.000000 -0.000035 0.000048 -0.000131 -0.000147 0.000028
-0.000014 0.000280 -0.000002 0.000006 0.000000 -0.000008 0.000013 -0.000005 0.000000 0.000028
0.000033 -0.000031 -0.000043 0.000067 0.000011 -0.000031 0.000132 -0.000319 0.001157 0.000830
0.000049 0.000009 -0.000008 -0.000003 -0.000054 0.000040 0.000094 0.000408 -0.000581 -0.000432
-0.000079 0.000076 -0.000168 0.000000 -0.000001 -0.000001 0.000002 -0.000003 -0.000025 -0.000024
0.000029 -0.000024 -0.000013 0.000027 -0.000170 0.000117 -0.000140 -0.000022 0.000001 0.000002
0.000008 -0.000006 0.000013 -0.000003 0.000005 -0.000086 0.000098 0.000031 0.000015 -0.000004
0.000027 0.000025
5.1 - -6.6431 -38.7422 0.000000 -0.000007 -0.000004 0.000003 0.000000 0.000000 -0.000002 -0.243848 -0.557202 0.783112
0.008693 0.019941 -0.027972 -0.003100 -0.007112 0.009977 -0.004051 -0.009299 0.013038 -0.002254
-0.005170 0.007248 -0.000019 -0.000044 0.000062 -0.000437 -0.000025 0.000318 -0.000398 -0.000278
-0.000576 -0.000117 0.000559 -0.000616 -0.000429 0.000614 0.000114 -0.000578 0.000645 0.000449
0.000198 0.000029 -0.000173 0.000200 0.000138 0.000100 -0.000653 0.000081 0.000263 0.000412
-0.000197 -0.000227 -0.000037 0.000271 -0.000039 -0.000114 -0.000175 0.000077 0.000100 -0.000004
0.000116 -0.000028 -0.000060 -0.000083 0.000021 0.000055 0.000045 0.000056 0.000004 0.000013
-0.000006 0.000014 0.000046 -0.000012 -0.000029 0.000059 0.000068 -0.000021 -0.000001 -0.000023
0.000038 0.000048 -0.000015 -0.000056 0.000000 0.000000 -0.000002 0.000013 -0.000043 -0.000005
-0.000023 -0.000053 0.000075 0.000014 0.000033 -0.000046 0.000003 0.000003 -0.000010 0.000219
0.000491 -0.000696 0.000050 0.000113 -0.000159 -0.000005 -0.000005 0.000012 -0.000010 -0.000007
0.000078 0.000020 -0.000084 0.000089 0.000062 -0.001238 0.000052 0.000670 -0.000985 -0.000679
0.000010 0.000147 -0.000265 0.000173 0.000121 0.000012 -0.000017 0.000012 0.000020 0.000019
-0.000008 -0.000009 -0.000152 0.000335 -0.000050 -0.000164 -0.000220 0.000167 0.000084 -0.000078
0.000279 -0.000434 -0.000562 -0.000483 -0.000038 0.000361 -0.000003 0.000010 -0.000008 -0.000016
0.000023 -0.000003 0.000008 0.000009 -0.000011 0.000121 0.000166 -0.000019 0.000006 -0.000004
0.000054 0.000126 -0.000023 -0.000109 -0.000031 0.000040 -0.001476 -0.000140 -0.000129 0.000017
-0.000008 -0.000011 -0.000116 0.000059 0.000086 0.000165 0.000001 -0.000039 -0.000096 0.000023
0.000028 0.000004 0.000005 -0.000003 0.000007 -0.000004 0.000015 0.000058 -0.000022 0.000043
-0.000056 -0.000191 -0.000153 -0.000069 0.000068 0.000005 0.000001 -0.000004 -0.000003 0.000005
0.000008 -0.000012 -0.000008 0.000005 -0.000003 0.000017 -0.000012 0.000042 -0.000060 -0.000005
0.000000 0.000000 -0.000003 0.000008 -0.000001 0.000000 -0.000001 0.000001 0.000000 0.000002
-0.000002 0.000059 0.000131 -0.000192 0.000040 0.000086 -0.000121 -0.000001 -0.000001 0.000003
-0.000003 -0.000002 -0.000011 0.000012 -0.000012 0.000002 0.000002 -0.000076 -0.000018 0.000076
-0.000084 -0.000054 -0.000005 0.000000 -0.000003 -0.000005 -0.000003 0.000003 0.000000 0.000011
-0.000009 -0.000010 -0.000007 -0.000003 -0.000013 0.000009 0.000033 -0.000043 0.001509 0.000158
0.000131 -0.000013 0.000018 -0.000002 0.000085 -0.000132 0.000015 -0.000124 0.000075 -0.000075
0.000081 -0.000059 0.000022 0.000001 -0.000001 -0.000005 0.000000 0.000009 -0.000030 -0.000018
-0.000040 -0.000010 0.000080 0.000041 0.000230 0.000025 -0.000107 -0.000033 0.000007 -0.000014
0.000006 0.000004 0.000003 0.000003 0.000004 0.000045 -0.000044 -0.000013 0.000036 -0.000013
0.000016 0.000007
6.1 - -6.6272 -38.6939 -0.000005 -0.000087 -0.000075 -0.000043 0.000189 0.000238 -0.000008 0.831634 0.327154 0.491733
0.064651 0.025062 0.037961 -0.024438 -0.009474 -0.014350 -0.035165 -0.013513 -0.020565 -0.015716
-0.006068 -0.009213 0.000067 0.000017 0.000032 -0.000064 -0.000014 0.000075 0.000124 0.000008
-0.000405 -0.000577 -0.000070 0.000823 -0.000572 0.000394 0.000563 0.000071 -0.000826 0.000595
0.000132 0.000168 0.000000 -0.000265 0.000156 0.000223 -0.000241 0.000226 -0.000138 -0.000137
0.000368 0.000141 -0.000086 0.000111 -0.000108 0.000052 0.000066 -0.000157 -0.000080 -0.000090
0.000114 -0.000069 0.000018 0.000050 -0.000191 -0.000114 0.000033 0.000053 0.000027 -0.000077
0.000002 0.000011 -0.000054 -0.000039 0.000061 0.000019 0.000001 -0.000004 0.000005 0.000012
0.000001 -0.000018 -0.000001 0.000003 -0.000004 -0.000027 -0.000076 0.000540 -0.002306 -0.000317
0.000074 0.000040 0.000052 -0.000020 -0.000033 -0.000030 0.000016 0.000123 0.000091 -0.000942
-0.000440 -0.000605 -0.000171 -0.000071 -0.000103 -0.000007 -0.000015 -0.000007 0.000013 -0.000015
0.000087 0.000115 0.000005 -0.000178 0.000115 -0.000391 -0.000352 0.000171 0.000626 -0.000058
0.000023 0.000166 0.000163 -0.000164 0.000368 0.000012 -0.000019 0.000010 0.000000 0.000002
0.000037 0.000036 -0.000315 0.000178 -0.000015 0.000125 -0.000093 -0.000545 -0.000209 0.000044
0.000377 -0.000433 -0.000066 0.000261 -0.000278 -0.000575 -0.000002 0.000007 -0.000015 -0.000007
0.000010 0.000025 0.000011 -0.000012 0.000038 0.000089 0.000122 -0.000044 -0.000127 0.000070
0.000117 -0.000087 -0.000105 0.000263 0.000061 -0.000100 0.000830 0.000666 0.000102 -0.000022
0.000014 0.000012 0.000167 -0.000064 -0.000076 0.000233 -0.000014 -0.000229 0.000041 -0.000129
-0.000149 0.000000 -0.000003 0.000002 -0.000003 -0.000001 -0.000029 -0.000108 0.000041 -0.000065
0.000051 -0.000132 -0.000076 0.000065 0.000044 -0.000083 -0.000006 0.000010 0.000001 -0.000012
-0.000012 0.000004 0.000000 -0.000017 0.000021 -0.000025 0.000014 -0.000024 0.000018 -0.000016
0.000034 -0.000094 -0.000290 -0.000017 -0.000134 0.000007 -0.000043 -0.000028 -0.000087 0.000292
0.000182 0.000159 0.000060 0.000099 -0.000025 0.000169 0.000118 0.000006 0.000013 0.000005
-0.000005 0.000002 0.000055 0.000168 0.000107 -0.000034 0.000071 -0.000036 -0.000010 0.000043
-0.000120 0.000282 0.000009 -0.000001 -0.000003 -0.000007 0.000016 0.000017 0.000012 0.000021
-0.000002 0.000033 -0.000065 0.000077 0.000043 0.000049 0.000061 -0.000101 0.000822 0.000658
0.000100 -0.000019 0.000021 0.000001 0.000132 -0.000134 0.000027 0.000118 -0.000269 0.000131
0.000009 -0.000188 -0.000064 0.000000 0.000001 -0.000004 0.000001 0.000002 -0.000043 -0.000029
-0.000086 0.000010 0.000101 0.000004 -0.000068 -0.000039 0.000178 0.000005 0.000007 -0.000011
0.000009 0.000004 0.000006 -0.000008 -0.000008 0.000021 -0.000015 -0.000023 0.000030 -0.000003
-0.000019 -0.000013
7.1 - -1.0126 -11.6269 0.000152 -0.003565 0.451948 0.004174 -0.039355 -0.032046 0.007486 0.007392 -0.010419 -0.005121
-0.075253 0.105636 0.051739 -0.003902 0.005804 0.002924 0.012732 -0.017779 -0.008691 0.010076
-0.013294 -0.006308 -0.000671 0.001121 0.000592 -0.001343 -0.011768 -0.010566 -0.007512 0.002027
-0.002414 -0.014040 -0.011509 -0.008208 0.003854 -0.002575 -0.009765 -0.006795 -0.004814 0.004174
-0.000559 -0.002679 -0.002062 -0.001614 0.001120 0.000208 -0.000598 -0.001363 0.002278 -0.002278
0.000508 -0.000600 0.000361 -0.000609 -0.001736 0.002555 -0.002454 0.000686 -0.000785 0.000104
-0.000444 -0.000781 0.001489 -0.001605 0.000289 -0.000393 -0.000087 0.000036 0.000436 -0.000590
-0.000626 -0.000005 0.000458 0.000813 0.000237 0.000117 -0.000058 0.000035 -0.000087 -0.000095
0.000091 0.000136 0.000364 0.000162 -0.010721 0.703113 -0.031509 -0.003685 -0.085400 -0.003677
0.016363 -0.035355 -0.020323 -0.000836 0.001776 0.001017 0.004835 -0.008969 -0.004922 0.001131
0.000901 0.001058 0.000621 -0.000878 -0.000429 0.000095 0.000093 -0.000027 -0.000111 -0.000021
-0.000755 -0.002090 -0.001172 -0.001074 0.001613 -0.004223 -0.007683 -0.002371 -0.001577 0.006906
-0.000599 -0.000005 0.000806 -0.000124 0.002087 -0.000178 -0.000302 0.002128 -0.001641 -0.000108
-0.000629 -0.000054 -0.001114 -0.000637 0.011095 -0.009978 0.002455 -0.003318 0.000814 -0.001235
0.000992 0.001282 -0.001821 0.003249 -0.001162 0.001903 0.000680 -0.000071 -0.000117 0.000034
-0.000149 0.000073 -0.000022 0.001260 0.000424 0.000302 0.000061 0.000764 -0.001002 -0.001230
-0.000128 0.000631 0.002203 0.000509 0.296133 -0.018484 -0.090242 -0.089205 0.000031 -0.000931
-0.002726 0.000792 -0.001881 -0.004284 0.001359 -0.000406 -0.001571 0.000208 -0.001336 0.004179
-0.000707 -0.000238 0.000283 -0.000058 -0.000388 -0.000228 -0.000538 0.000486 -0.000541 -0.000388
-0.000350 0.000131 0.000289 -0.000598 0.000978 0.000172 0.000006 0.000073 0.000002 -0.000020
0.000040 0.000045 0.000008 0.000084 0.000246 -0.000241 0.000413 0.000480 0.000010 -0.000244
0.302856 -0.019190 -0.095505 -0.091676 0.000180 0.002825 0.000155 0.001018 0.004890 -0.000127
0.001472 0.000749 -0.000991 -0.000473 -0.003313 0.002117 0.000429 -0.000208 0.000007 0.000298
0.000467 -0.000011 -0.000546 -0.000221 0.000525 0.000746 0.000393 0.000078 0.000094 -0.000008
-0.000519 0.000623 -0.000066 0.000031 -0.000020 0.000044 0.000022 -0.000069 0.000029 -0.000177
0.000051 -0.000321 0.000378 0.000300 0.000130 0.000548 0.296033 -0.018471 -0.090162 -0.089182
0.000024 0.000274 -0.000026 -0.002975 0.000106 0.000191 -0.004865 0.000169 -0.000262 -0.001624
-0.002607 0.001272 0.003359 0.000575 0.000010 -0.000098 0.000011 0.000040 0.000945 -0.000396
0.000060 -0.000090 -0.000164 -0.000381 -0.000361 0.000855 -0.000186 -0.000643 0.000024 -0.000039
-0.000035 -0.000032 0.000071 -0.000009 0.000006 -0.000062 0.000241 -0.000699 -0.000126 0.000119
-0.000058 0.000026
8.1 - -0.7945 -11.8542 -0.000222 -0.001432 0.801669 0.007865 -0.037616 -0.011449 -0.003946 0.001589 -0.002387 -0.001207
0.022104 -0.031747 -0.015729 -0.000134 0.000403 0.000248 0.008290 -0.012220 -0.006131 -0.002408
0.001869 0.000549 0.000105 -0.000428 -0.000278 0.004829 -0.006800 -0.013674 -0.009449 -0.008900
0.003075 -0.008698 -0.013299 -0.009548 -0.005370 0.001083 -0.004877 -0.006591 -0.004758 -0.001876
0.000323 -0.002630 -0.003206 -0.001935 -0.001147 0.000327 -0.000174 -0.000635 0.000668 -0.000776
0.000342 -0.000511 0.000247 -0.000068 -0.000468 0.000397 -0.000455 0.000217 -0.000412 0.000176
-0.000394 -0.000679 0.001200 -0.001275 0.000378 -0.000293 -0.000065 0.000000 0.000215 -0.000297
-0.000320 0.000021 0.000276 0.000421 0.000133 0.000031 -0.000099 0.000187 -0.000335 -0.000304
0.000209 0.000442 0.000633 0.000330 0.002563 -0.364319 0.005244 0.013364 0.054227 0.012851
0.156140 -0.217952 -0.106549 -0.002632 0.003678 0.001799 -0.006667 0.011251 0.005962 -0.011830
0.014601 0.006662 0.003015 -0.004075 -0.001961 -0.001322 -0.002827 -0.001192 -0.000705 0.001993
-0.004786 -0.010450 -0.004539 -0.002682 0.007167 -0.008980 -0.019543 -0.008448 -0.005057 0.013562
-0.002509 -0.004458 -0.001313 -0.000421 0.003421 0.000030 0.000400 -0.001144 0.000555 0.000735
0.000271 0.000234 -0.000059 0.001055 0.000310 -0.002022 0.003175 -0.000223 0.000684 -0.001054
0.001300 0.002139 -0.003359 0.004015 -0.001564 0.001357 -0.000346 0.000055 0.000358 -0.000411
-0.000363 -0.000056 0.000299 0.000007 -0.000050 0.000666 -0.000131 0.000462 -0.000659 -0.000729
0.000147 0.000445 0.002013 0.000624 -0.277743 0.007763 0.069193 0.073592 0.000376 0.001324
0.001697 -0.001002 0.003790 0.005286 -0.003136 0.004085 0.000242 -0.003213 -0.001996 0.000526
0.000852 0.000153 -0.000467 0.000189 0.000191 0.000359 0.000144 -0.001222 0.000289 0.000151
0.001050 -0.000148 0.000582 -0.000327 -0.000300 -0.000038 -0.000035 0.000062 0.000116 -0.000197
-0.000052 0.000088 0.000081 -0.000046 -0.000061 0.000283 -0.000346 -0.000117 -0.000066 0.000207
-0.252603 0.007226 0.062877 0.060698 0.000154 -0.001762 -0.000753 -0.001105 -0.005294 -0.002558
-0.003537 -0.001079 -0.003929 -0.003172 -0.000771 0.001252 0.000641 0.000075 -0.000296 -0.000428
-0.000327 -0.000107 -0.000158 -0.001252 -0.001138 -0.000589 -0.000087 -0.000444 -0.000211 0.000392
0.000680 0.000194 -0.000107 0.000061 0.000087 -0.000051 -0.000029 -0.000224 -0.000105 -0.000047
0.000099 0.000219 -0.000287 -0.000004 -0.000301 -0.000306 -0.278115 0.007771 0.069297 0.073825
0.000382 0.000278 -0.000647 0.002270 0.000567 -0.001927 0.006941 0.002231 -0.003919 0.002590
-0.001553 0.001526 -0.000541 -0.000614 -0.000034 -0.000079 0.000011 0.000242 -0.001316 -0.000341
-0.000316 -0.000129 0.000866 0.000641 -0.000030 0.000233 -0.000287 -0.000049 0.000080 -0.000145
0.000176 -0.000060 0.000107 -0.000023 0.000017 -0.000046 -0.000135 0.000475 -0.000112 0.000076
-0.000017 0.000045
9.1 - -0.5959 -9.2639 -0.000001 0.000001 0.000624 -0.000002 0.000024 0.000166 0.000038 0.000931 0.002172 -0.003052
-0.048859 -0.113006 0.158133 -0.000721 -0.001674 0.002357 0.002150 0.005059 -0.007017 0.004485
0.010492 -0.014637 0.000111 0.000263 -0.000370 0.004179 0.000948 -0.004229 0.004543 0.003180
0.006872 0.001148 -0.006220 0.007025 0.004906 0.004251 0.000651 -0.003728 0.004273 0.002978
-0.001353 0.000327 0.000265 -0.000777 -0.000535 -0.001343 0.000860 -0.000633 -0.001145 -0.000964
0.000897 0.000190 -0.001745 0.002277 -0.000366 -0.001259 -0.001514 0.001607 0.000304 -0.000311
0.000025 -0.000204 -0.000286 -0.000175 0.000146 0.000028 -0.000581 -0.000718 0.000022 -0.000153
0.000213 -0.000322 -0.000512 0.000166 0.000440 0.000520 0.000555 0.000227 0.000445 -0.000425
0.000301 0.000370 -0.000247 -0.000177 -0.000001 0.000235 -0.000014 0.000060 0.000052 -0.000013
-0.162575 -0.372383 0.525376 0.003267 0.007468 -0.010551 0.003761 0.008757 -0.012270 0.001724
0.004085 -0.005648 -0.002044 -0.004678 0.006613 0.005353 -0.002372 0.000729 0.001920 0.001290
0.014722 -0.006212 0.001460 0.005631 0.003797 0.033406 -0.015098 0.005077 0.011667 0.007790
0.013429 -0.000188 -0.008080 0.011149 0.007752 -0.000013 0.000164 0.000656 0.000695 0.000429
0.000287 -0.000409 -0.002782 0.005341 0.000384 -0.001339 -0.002580 0.003324 0.000363 0.000185
0.001626 0.001952 0.001839 0.000688 0.000963 -0.000760 0.000891 0.000295 -0.000427 -0.000124
-0.000479 -0.000074 0.000664 -0.000422 -0.000358 0.001051 0.001864 -0.000698 -0.000641 0.000588
0.000601 0.001331 0.000098 -0.001581 -0.580092 0.017147 0.148839 0.184280 0.005472 0.001413
0.003036 -0.000070 0.002847 0.012664 0.000311 -0.001404 0.003705 0.007023 -0.009237 -0.000200
-0.000005 0.000655 -0.000676 0.000081 0.000696 0.000229 0.002105 -0.000714 -0.000100 0.003351
0.000061 0.001531 0.000355 -0.000525 0.003275 0.000499 -0.000120 -0.000360 0.000283 -0.000421
-0.000106 -0.000332 0.000131 -0.000069 -0.000496 0.000209 -0.000423 -0.000113 -0.001270 0.000441
-0.006109 0.000163 0.001512 0.001885 0.000060 -0.000495 -0.001035 0.001433 -0.001520 -0.003081
0.004285 -0.002624 -0.005719 0.008062 0.002541 0.005720 -0.007856 0.000449 -0.000404 0.000415
-0.000076 -0.000052 0.000595 -0.000838 0.001101 -0.000482 -0.000319 -0.000758 0.000397 -0.000181
-0.000260 -0.000147 0.000235 0.000068 -0.000002 0.000004 -0.000048 -0.000147 0.000115 -0.000525
0.000194 -0.000172 -0.000334 -0.000232 0.000358 -0.000029 0.586121 -0.017368 -0.150447 -0.186258
-0.005535 -0.000319 -0.000625 -0.003300 0.001080 -0.004063 -0.012395 -0.000333 -0.007935 -0.001047
0.007929 -0.002682 0.003865 0.001170 -0.000057 0.000036 0.000054 0.000269 0.003172 -0.000443
-0.001255 -0.000092 0.002158 0.002344 -0.000210 -0.002187 0.000218 0.001918 0.000132 -0.000176
-0.000695 0.000101 0.000076 0.000046 -0.000010 0.000956 -0.000582 -0.001023 -0.000080 0.000047
0.000091 0.000132
10.1 - -0.5791 -9.1646 -0.000044 0.000065 0.031706 -0.000172 0.001855 0.011571 0.002517 -0.006889 -0.002263 -0.003745
0.077771 0.005215 0.027367 0.005347 0.002031 0.003101 -0.004679 0.001961 -0.000036 -0.017919
-0.002567 -0.007353 -0.001373 -0.000493 -0.000777 0.002750 0.003523 0.000077 -0.005642 0.003508
0.004831 0.005828 -0.000334 -0.009611 0.005217 0.003265 0.004146 -0.000012 -0.006086 0.003165
-0.001544 -0.001287 0.000787 0.002908 -0.000714 -0.000184 0.000672 -0.000102 -0.000420 -0.000122
-0.001309 -0.001637 -0.001422 0.001150 0.000031 0.000076 -0.000266 -0.003035 -0.001712 0.000332
0.000135 -0.000168 -0.000298 0.000136 0.000121 -0.000504 -0.000405 -0.000537 -0.000265 0.000718
-0.000031 -0.000045 0.000628 0.000329 -0.000555 0.000243 0.000494 0.000429 -0.000573 -0.000140
-0.000376 -0.000737 -0.000302 -0.000045 -0.000026 0.007798 -0.000493 0.003154 -0.001901 -0.000888
0.521206 0.256781 0.343311 -0.010118 -0.005441 -0.006991 -0.017097 -0.005150 -0.008949 0.000463
0.003660 0.002760 0.008657 0.004689 0.006011 0.002751 0.000267 -0.003689 -0.004481 -0.002164
0.007460 0.000819 -0.009891 -0.012386 -0.005420 0.014162 -0.001689 -0.022545 -0.020249 -0.018991
0.007623 0.001178 -0.009755 -0.011178 -0.007333 -0.000327 -0.000336 0.000340 0.000326 -0.000045
0.000205 0.001075 -0.003169 0.001635 0.000211 0.001028 -0.000682 -0.005264 -0.001554 -0.001103
0.000616 -0.000730 0.000852 0.001150 -0.000721 0.001243 0.000699 -0.000108 0.000547 -0.000549
0.000369 0.000303 -0.000515 -0.000369 0.000114 0.001362 0.000342 -0.000158 -0.000986 0.000996
0.001492 -0.000594 -0.000608 0.002171 0.346489 -0.010967 -0.083150 -0.110551 -0.004415 0.000391
-0.001642 0.001890 0.001966 -0.007147 0.004527 0.007518 -0.002486 0.007016 -0.000255 0.001154
-0.001851 0.000030 -0.000014 -0.000211 -0.000593 -0.000679 -0.000526 -0.000451 0.000099 -0.002310
-0.001297 -0.001503 0.000120 0.000346 -0.001682 -0.000721 -0.000084 0.000010 -0.000197 0.000160
0.000118 0.000335 -0.000227 -0.000047 0.000923 -0.000085 0.000280 -0.000355 0.000288 -0.000331
-0.682167 0.019156 0.160671 0.212306 0.008454 -0.003564 0.000059 -0.001124 -0.014731 0.002477
-0.003016 -0.006302 0.004954 0.001407 0.002445 0.001809 0.002124 0.000492 0.000018 -0.000684
-0.001037 -0.000049 0.001956 0.001362 -0.001279 -0.003647 0.000664 0.001462 0.001297 -0.000609
-0.002925 0.001195 0.000217 -0.000007 0.000412 -0.000626 0.000052 -0.000023 -0.000366 0.000732
0.000062 0.000240 -0.001088 0.000538 0.000493 -0.000539 0.335932 -0.010663 -0.080621 -0.107218
-0.004290 0.001560 0.000979 -0.001692 0.005511 0.000935 -0.006415 0.010068 0.003324 -0.000842
-0.001313 -0.001118 0.001309 0.000564 0.000033 -0.000642 -0.000063 -0.000320 0.001606 0.000044
-0.002118 0.000123 0.000338 0.001775 -0.000318 -0.000972 0.000698 0.000866 0.000346 0.000063
-0.000330 0.000046 -0.000034 -0.000007 0.000065 0.000139 -0.000675 -0.000601 0.000119 0.000102
-0.000452 -0.000390
11.1 - -0.4830 -11.1892 0.000738 -0.000148 -0.277630 0.001801 -0.039105 -0.175902 -0.028289 0.005739 -0.008873 -0.004540
-0.364331 0.538109 0.270400 -0.001985 0.003226 0.001683 0.035536 -0.051473 -0.025628 0.033647
-0.046116 -0.022319 -0.003356 0.004658 0.002276 -0.010329 -0.014130 -0.000910 -0.001679 0.018998
-0.009170 -0.014258 -0.002608 -0.002814 0.016893 -0.007517 -0.014329 -0.004917 -0.004189 0.013648
-0.004646 -0.007958 -0.002090 -0.001815 0.008327 -0.000367 -0.001283 -0.002744 0.005527 -0.005094
0.000446 -0.000632 0.000083 -0.001141 -0.003114 0.005265 -0.004857 0.000754 -0.001111 0.000144
-0.001168 -0.001910 0.003867 -0.004065 0.000709 -0.000773 -0.000127 0.000041 0.000500 -0.000590
-0.000725 -0.000122 0.000452 0.000903 0.000115 0.000214 0.000038 0.000267 -0.000331 -0.000433
-0.000095 0.000125 0.000872 0.000166 -0.001209 0.075184 -0.015278 0.031618 0.039039 0.002997
0.325651 -0.391134 -0.176213 -0.005815 0.007268 0.003353 -0.001280 -0.001713 -0.001672 0.018478
-0.027699 -0.014031 0.008226 -0.010535 -0.004925 -0.001244 -0.002970 -0.001450 -0.000994 0.002012
-0.005500 -0.013119 -0.006393 -0.004370 0.008886 -0.014864 -0.032868 -0.014556 -0.009978 0.024227
-0.004176 -0.009325 -0.004148 -0.007031 0.013205 -0.000086 0.000235 -0.000142 -0.000157 0.000660
-0.000018 0.000279 -0.001202 0.000914 0.006894 -0.007809 0.004938 -0.002692 0.001460 -0.001072
0.003018 0.000998 -0.004860 0.008003 -0.001787 0.001790 -0.000104 0.000091 0.000448 -0.000608
-0.000589 -0.000038 0.000365 0.000653 0.000205 0.000823 0.000314 0.001074 -0.001637 -0.001765
-0.000143 0.000624 0.003415 0.001112 -0.158790 -0.001072 0.030142 0.035784 0.001180 0.001438
-0.000140 -0.000881 0.004861 0.002446 -0.003178 0.007599 -0.003586 -0.005775 -0.004377 0.003465
-0.001307 -0.000030 -0.000497 0.000235 -0.000236 0.000306 -0.000125 -0.001422 0.000389 -0.000115
0.000915 -0.000903 -0.000504 -0.000510 0.000527 0.000383 -0.000040 0.000107 0.000114 -0.000246
-0.000110 0.000179 0.000082 -0.000007 -0.000101 0.000046 -0.000194 0.000012 -0.000283 -0.000043
-0.184697 0.000002 0.029100 0.034203 0.000823 -0.000264 -0.001310 -0.001024 -0.003727 -0.004115
-0.004148 -0.000118 -0.007693 -0.005586 -0.006521 0.009683 0.004784 -0.000115 -0.000539 -0.000426
-0.000070 -0.000159 -0.000083 -0.001196 -0.001194 -0.000490 -0.000431 0.000061 0.000136 0.000044
-0.000358 0.000439 -0.000126 0.000054 0.000108 -0.000035 -0.000099 -0.000272 -0.000153 0.000084
-0.000098 0.000150 -0.000111 -0.000089 0.000096 -0.000009 -0.158717 -0.001081 0.030237 0.035878
0.001183 0.000947 -0.001241 0.000655 0.002287 -0.003301 0.004846 0.005394 -0.008577 0.001172
-0.005188 0.001260 0.001608 -0.000310 -0.000059 -0.000348 0.000010 0.000480 -0.001147 -0.000470
-0.000627 0.000062 0.001049 -0.000279 -0.001212 0.000303 0.000274 0.000210 0.000163 -0.000233
0.000191 -0.000043 0.000134 -0.000019 -0.000003 -0.000125 0.000188 0.000238 -0.000071 0.000011
-0.000061 -0.000128
12.1 - -0.3510 -10.7877 0.000000 -0.000002 -0.000021 -0.000005 0.000034 0.000018 -0.000012 -0.004076 -0.009339 0.013107
-0.246163 -0.564186 0.791680 0.006483 0.014857 -0.020850 0.010701 0.024571 -0.034445 -0.013626
-0.031151 0.043759 -0.006721 -0.015400 0.021611 -0.004836 -0.000216 0.003357 -0.004319 -0.002989
-0.002219 0.000068 0.001263 -0.001804 -0.001249 -0.001001 0.000048 0.000544 -0.000796 -0.000552
0.003149 0.001104 -0.003870 0.003884 0.002718 -0.003106 -0.000072 -0.000822 -0.001437 -0.000627
0.001820 -0.000663 -0.001947 0.000341 -0.000437 -0.000907 -0.000539 0.001262 -0.000345 -0.001686
0.000098 -0.000253 -0.000593 -0.000262 0.001093 -0.000452 0.000280 0.000332 0.000107 0.000174
-0.000086 0.000072 0.000273 -0.000104 -0.000107 0.000346 0.000387 -0.000016 0.000067 -0.000081
0.000103 0.000334 -0.000106 -0.000224 0.000000 0.000026 -0.000002 -0.000001 -0.000139 0.000025
0.041087 0.094187 -0.132154 -0.000184 -0.000425 0.000593 -0.002969 -0.006776 0.009526 -0.006947
-0.015727 0.022218 0.001828 0.004183 -0.005873 -0.003498 0.000652 0.001066 -0.002250 -0.001550
-0.011509 0.001326 0.004919 -0.008304 -0.005740 -0.013759 0.001501 0.006027 -0.010018 -0.006935
0.005006 0.003750 -0.009644 0.008394 0.005905 -0.000289 0.000388 -0.000439 -0.000635 -0.000555
0.000133 0.000319 -0.002364 0.004247 -0.000475 -0.001952 -0.002662 0.002479 0.000772 -0.002299
0.003779 -0.002296 -0.003856 -0.003847 0.001670 0.001913 0.000059 0.000380 0.000027 -0.000013
0.000184 0.000165 0.000161 0.000086 -0.000233 0.000718 0.001407 -0.000184 -0.000149 0.000359
0.000457 0.000937 0.000036 -0.000974 0.211487 -0.003486 -0.024974 0.042783 0.005124 -0.000511
-0.000763 0.000098 -0.002840 -0.002384 0.001661 -0.005739 0.000134 0.002618 -0.012477 -0.004457
0.006107 -0.000192 0.000300 -0.000043 -0.000209 -0.000170 -0.000093 0.001002 -0.000003 0.000341
-0.000850 -0.000353 -0.000930 0.000268 0.002087 -0.000813 0.000043 0.000045 -0.000075 0.000145
0.000030 -0.000007 -0.000095 -0.000058 0.000017 0.000084 -0.000473 -0.000232 -0.000066 -0.000137
0.001808 -0.000037 -0.000190 0.000377 0.000043 0.000133 0.000286 -0.000391 0.000217 0.000452
-0.000579 0.000780 0.001763 -0.002353 0.001297 0.002809 -0.003777 -0.000117 0.000087 -0.000074
-0.000002 -0.000002 -0.000567 0.000131 0.000155 -0.000352 -0.000239 -0.001659 -0.000386 0.001726
-0.001880 -0.001280 -0.000083 -0.000003 -0.000037 -0.000052 -0.000026 0.000045 -0.000007 0.000010
0.000015 -0.000344 -0.000394 -0.000284 -0.000132 0.000255 -0.212958 0.003497 0.025195 -0.043090
-0.005159 0.000185 0.000044 0.000908 0.001140 -0.001420 0.003656 0.004005 -0.004036 0.002775
0.007247 -0.007453 0.010409 -0.000448 -0.000023 -0.000034 -0.000032 0.000009 -0.000775 -0.000391
-0.000529 -0.000393 0.000824 0.001316 0.000612 -0.000353 -0.001570 0.001134 0.000020 -0.000033
0.000186 -0.000015 0.000051 0.000005 0.000044 -0.000168 0.000059 -0.000409 0.000058 -0.000057
0.000125 0.000295
NATURAL CHARGE ORBITALS
=======================
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz
1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px
1 2py 1 2pz 1 2px 1 2py 1 2pz 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1-
1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1-
1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2-
1 4f3- 1 4f2+ 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 1 4f1+
1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 1 5g0 1 5g2- 1 5g1+ 1 5g4+
1 5g1- 1 5g2+ 1 5g4- 1 5g3+ 1 5g3- 1 5g0 1 5g2- 1 5g1+ 1 5g4+ 1 5g1-
1 5g2+ 1 5g4- 1 5g3+ 1 5g3- 2 1s 2 1s 2 1s 2 1s 2 1s 2 1s
2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px
2 2py 2 2pz 2 2px 2 2py 2 2pz 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1-
2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1-
2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2-
2 4f3- 2 4f2+ 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 2 4f1+
2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 2 5g0 2 5g2- 2 5g1+ 2 5g4+
2 5g1- 2 5g2+ 2 5g4- 2 5g3+ 2 5g3- 2 5g0 2 5g2- 2 5g1+ 2 5g4+ 2 5g1-
2 5g2+ 2 5g4- 2 5g3+ 2 5g3- 3 1s 3 1s 3 1s 3 1s 3 1s 3 2px
3 2py 3 2pz 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 2px 3 2py
3 2pz 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+
3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 4f1+ 3 4f1- 3 4f0 3 4f3+
3 4f2- 3 4f3- 3 4f2+ 3 4f1+ 3 4f1- 3 4f0 3 4f3+ 3 4f2- 3 4f3- 3 4f2+
4 1s 4 1s 4 1s 4 1s 4 1s 4 2px 4 2py 4 2pz 4 2px 4 2py
4 2pz 4 2px 4 2py 4 2pz 4 2px 4 2py 4 2pz 4 3d0 4 3d2- 4 3d1+
4 3d2+ 4 3d1- 4 3d0 4 3d2- 4 3d1+ 4 3d2+ 4 3d1- 4 3d0 4 3d2- 4 3d1+
4 3d2+ 4 3d1- 4 4f1+ 4 4f1- 4 4f0 4 4f3+ 4 4f2- 4 4f3- 4 4f2+ 4 4f1+
4 4f1- 4 4f0 4 4f3+ 4 4f2- 4 4f3- 4 4f2+ 5 1s 5 1s 5 1s 5 1s
5 1s 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz
5 2px 5 2py 5 2pz 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 3d0 5 3d2-
5 3d1+ 5 3d2+ 5 3d1- 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 4f1+ 5 4f1-
5 4f0 5 4f3+ 5 4f2- 5 4f3- 5 4f2+ 5 4f1+ 5 4f1- 5 4f0 5 4f3+ 5 4f2-
5 4f3- 5 4f2+
1.1 2.00000 -91.966521 0.999941 -0.000408 -0.000696 -0.000167 0.001246 0.000406 0.000080 -0.000020 0.000046 0.000027
-0.000048 0.000038 0.000011 0.000079 -0.000099 -0.000046 -0.000301 0.000439 0.000219 0.000011
0.000023 0.000021 -0.000001 0.000005 0.000003 -0.000076 -0.000183 -0.000089 -0.000067 0.000132
-0.000013 -0.000031 -0.000014 -0.000010 0.000021 0.000003 0.000012 0.000009 0.000006 -0.000004
0.000007 0.000011 0.000003 -0.000004 -0.000002 0.000010 -0.000013 -0.000041 0.000057 -0.000054
0.000017 -0.000019 -0.000002 0.000002 0.000008 -0.000010 0.000010 -0.000003 0.000003 0.000004
-0.000004 -0.000027 0.000032 -0.000023 0.000008 -0.000009 0.000001 0.000000 -0.000001 0.000001
0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000006 0.000001 0.000013 -0.000017 -0.000018
0.000000 0.000014 0.000019 0.000005 -0.000013 0.000285 0.000000 0.000030 -0.001289 -0.000250
0.000037 -0.000040 -0.000022 -0.000008 0.000002 -0.000001 -0.000204 0.000298 0.000149 0.000015
0.000001 0.000006 -0.000014 0.000025 0.000014 -0.000002 -0.000004 -0.000002 -0.000002 0.000003
0.000008 0.000025 0.000016 0.000015 -0.000019 0.000087 0.000228 0.000123 0.000091 -0.000150
-0.000011 -0.000015 -0.000002 -0.000012 0.000034 0.000001 -0.000001 -0.000006 0.000007 -0.000004
0.000002 -0.000002 0.000008 -0.000008 0.000046 -0.000045 0.000001 -0.000003 -0.000008 0.000033
-0.000045 -0.000023 0.000066 -0.000133 0.000032 -0.000059 0.000004 -0.000001 -0.000003 0.000005
0.000005 0.000000 -0.000004 -0.000001 -0.000002 0.000016 -0.000002 0.000019 -0.000022 -0.000024
-0.000002 0.000010 0.000054 0.000010 0.000190 -0.000097 0.000001 0.000267 0.000006 0.000002
0.000003 0.000000 -0.000011 0.000006 -0.000002 -0.000096 0.000035 0.000037 0.000007 -0.000066
-0.000023 0.000001 0.000001 0.000001 0.000000 0.000000 -0.000007 0.000006 -0.000008 0.000001
0.000001 0.000008 -0.000016 0.000035 -0.000001 0.000015 0.000000 0.000001 0.000000 0.000000
0.000002 0.000000 0.000000 0.000002 0.000011 0.000016 -0.000014 0.000001 0.000012 -0.000003
0.000184 -0.000099 -0.000070 0.000280 0.000015 -0.000004 0.000003 0.000000 -0.000002 -0.000011
-0.000009 -0.000019 0.000060 0.000036 0.000058 -0.000027 -0.000001 0.000001 0.000000 0.000000
0.000000 -0.000002 -0.000007 -0.000011 -0.000002 0.000002 0.000008 0.000003 -0.000023 -0.000030
-0.000013 -0.000018 -0.000001 0.000001 0.000000 0.000000 0.000001 -0.000002 0.000000 -0.000013
0.000002 0.000014 -0.000005 0.000000 -0.000018 0.000003 0.000182 -0.000097 0.000004 0.000269
0.000006 0.000001 0.000000 0.000004 -0.000012 0.000004 0.000001 -0.000079 0.000074 -0.000016
0.000017 -0.000046 -0.000050 0.000000 0.000001 0.000000 0.000000 0.000000 0.000007 -0.000007
0.000007 -0.000001 -0.000001 -0.000023 0.000021 -0.000008 0.000012 0.000025 -0.000001 0.000000
-0.000001 -0.000001 0.000002 0.000000 0.000000 0.000010 -0.000015 0.000006 -0.000017 0.000007
-0.000004 -0.000002
2.1 2.00000 -11.263249 -0.000014 -0.000483 -0.000551 -0.000184 0.000117 0.000661 0.000310 -0.000665 -0.000231 -0.000380
-0.000100 0.000080 0.000026 0.000242 -0.000354 -0.000178 -0.000194 0.000210 0.000087 -0.000375
0.000465 0.000215 -0.000061 0.000076 0.000035 -0.000166 -0.000412 -0.000210 -0.000123 0.000233
-0.000018 -0.000032 -0.000009 0.000004 0.000011 0.000017 0.000044 0.000023 0.000019 -0.000034
-0.000081 -0.000194 -0.000095 -0.000051 0.000112 0.000007 -0.000027 -0.000095 0.000140 -0.000108
0.000034 -0.000016 0.000003 -0.000002 0.000009 -0.000010 0.000001 0.000001 -0.000001 0.000015
-0.000027 -0.000082 0.000118 -0.000101 0.000037 -0.000023 0.000007 -0.000001 -0.000001 0.000002
0.000002 0.000000 -0.000003 0.000006 0.000001 -0.000028 0.000000 0.000029 -0.000042 -0.000036
0.000009 0.000044 0.000022 0.000015 1.000876 -0.000652 0.003561 -0.012716 -0.006420 -0.000463
0.002199 -0.004062 -0.002285 -0.000869 0.001375 0.000712 -0.000011 0.000541 0.000391 -0.000028
0.000102 0.000066 0.000031 -0.000061 -0.000035 -0.000014 -0.000014 0.000003 0.000006 0.000016
0.000030 0.000037 -0.000004 -0.000018 -0.000031 -0.000343 -0.000592 -0.000167 -0.000029 0.000432
-0.000111 -0.000192 -0.000054 0.000000 0.000123 -0.000013 -0.000018 0.000139 -0.000110 0.000001
-0.000041 0.000002 0.000005 0.000006 -0.000085 0.000075 -0.000004 0.000028 0.000009 -0.000027
0.000013 0.000090 -0.000088 0.000030 -0.000063 -0.000010 0.000026 -0.000005 -0.000007 0.000008
0.000005 0.000003 -0.000008 0.000029 0.000009 0.000044 0.000000 -0.000015 0.000014 0.000006
-0.000001 -0.000021 0.000049 0.000016 -0.002813 0.000067 0.003993 0.001831 0.000042 0.000009
0.000012 -0.000008 -0.000007 -0.000008 -0.000003 -0.000467 -0.001295 0.000346 -0.000083 -0.000196
0.000063 -0.000020 0.000024 -0.000008 -0.000029 -0.000021 0.000012 -0.000022 0.000020 0.000011
0.000023 0.000005 -0.000004 0.000032 -0.000036 0.000011 0.000010 0.000028 -0.000014 0.000034
0.000018 0.000027 -0.000029 -0.000027 -0.000074 0.000052 -0.000121 -0.000085 -0.000048 0.000094
-0.002160 0.000124 0.003731 0.001410 0.000013 -0.000015 -0.000005 -0.000009 0.000072 0.000001
0.000023 0.001355 0.000095 0.000501 0.000205 0.000019 0.000081 -0.000017 0.000004 0.000028
0.000038 0.000004 0.000002 -0.000007 -0.000011 0.000003 -0.000020 -0.000021 -0.000028 0.000000
0.000041 -0.000023 -0.000021 -0.000003 -0.000019 0.000042 0.000001 0.000001 0.000040 0.000045
0.000010 0.000062 -0.000111 -0.000029 -0.000037 -0.000139 -0.002911 0.000068 0.004023 0.001864
0.000043 0.000002 -0.000005 0.000017 -0.000005 -0.000003 -0.000007 0.000098 -0.000031 -0.001416
0.000007 0.000009 -0.000222 0.000048 -0.000001 -0.000007 0.000001 0.000000 -0.000037 0.000007
-0.000001 0.000002 0.000017 0.000005 0.000026 -0.000021 -0.000001 0.000035 0.000016 -0.000007
-0.000061 -0.000009 0.000000 -0.000004 -0.000004 -0.000024 -0.000019 0.000199 0.000032 0.000002
0.000017 0.000008
3.1 2.00000 -8.965647 0.000075 1.000652 -0.006869 0.001969 -0.006390 0.002818 0.001216 -0.005229 0.005999 0.002623
-0.009945 0.014540 0.007274 0.002964 -0.004455 -0.002258 0.005512 -0.008005 -0.003992 0.000352
-0.001111 -0.000682 -0.000207 0.000199 0.000077 -0.000211 0.000067 0.000354 0.000333 0.000231
0.000432 0.000220 -0.000353 -0.000255 -0.000745 -0.000495 -0.000159 0.000500 0.000363 0.000833
-0.000305 -0.000635 -0.000258 -0.000071 0.000343 0.000006 0.000016 0.000039 -0.000079 0.000095
0.000008 0.000038 0.000001 -0.000006 0.000000 0.000008 -0.000012 0.000001 -0.000001 0.000145
-0.000014 -0.000039 -0.000084 -0.000001 0.000119 -0.000122 -0.000004 -0.000011 0.000006 -0.000016
-0.000005 0.000024 0.000032 0.000013 0.000021 0.000013 0.000031 -0.000015 0.000027 0.000017
-0.000045 -0.000073 -0.000042 -0.000034 0.000356 -0.007784 -0.000100 0.000183 0.009063 0.000686
0.000522 -0.002349 -0.001802 0.000024 0.000049 0.000049 0.000386 -0.000479 -0.000213 -0.002041
0.001368 0.000316 0.000063 -0.000016 0.000006 -0.000022 -0.000027 -0.000002 0.000005 0.000023
-0.000034 -0.000070 -0.000036 -0.000023 0.000040 -0.000355 -0.000451 -0.000020 0.000143 0.000324
0.000165 0.000194 -0.000015 0.000125 -0.000501 0.000001 0.000005 -0.000020 0.000012 0.000004
0.000003 -0.000001 0.000036 -0.000030 0.000049 -0.000049 -0.000017 0.000034 -0.000009 0.000266
0.000020 0.000328 -0.000677 0.000327 0.000136 -0.000155 -0.000010 0.000005 0.000012 -0.000022
-0.000021 0.000003 0.000019 0.000021 0.000015 0.000008 0.000044 -0.000027 0.000049 0.000022
-0.000070 -0.000100 -0.000063 -0.000056 -0.004912 0.000177 0.000115 -0.001086 -0.000089 0.000017
0.000016 -0.000022 0.000063 0.000199 -0.000044 -0.000093 0.000114 -0.000185 -0.000061 0.000442
0.000323 0.000010 -0.000007 0.000004 0.000008 0.000007 -0.000009 -0.000005 0.000000 0.000058
-0.000005 -0.000096 0.000110 -0.000092 0.000008 -0.000163 0.000004 0.000000 0.000000 -0.000001
0.000001 -0.000006 -0.000002 -0.000023 -0.000027 -0.000069 0.000006 -0.000006 -0.000016 0.000017
-0.002950 0.000133 -0.000920 -0.003772 -0.000102 -0.000016 -0.000012 -0.000014 -0.000130 -0.000040
-0.000073 0.000067 -0.000393 -0.000271 -0.000953 0.000222 -0.000134 0.000003 -0.000003 -0.000007
-0.000013 0.000008 0.000015 0.000022 -0.000001 0.000027 -0.000067 0.000046 0.000277 0.000234
0.000214 -0.000147 0.000002 -0.000004 0.000001 0.000001 -0.000001 0.000006 0.000005 0.000046
-0.000031 -0.000033 0.000030 -0.000030 0.000077 0.000009 -0.005316 0.000189 0.000232 -0.000946
-0.000086 0.000002 -0.000018 0.000028 -0.000020 0.000019 0.000221 -0.000188 -0.000082 0.000110
-0.000063 0.000466 0.000280 -0.000017 0.000004 0.000002 -0.000002 0.000000 -0.000032 -0.000016
0.000032 0.000028 -0.000027 0.000175 -0.000061 0.000032 0.000052 -0.000133 -0.000004 0.000003
0.000001 -0.000003 0.000000 0.000001 -0.000005 0.000000 0.000043 0.000000 0.000069 0.000010
0.000010 0.000001
4.1 2.00000 -6.645858 -0.000434 -0.006491 -0.003890 0.003880 -0.001675 -0.004533 -0.001422 -0.520975 0.773104 0.367986
-0.000255 -0.000438 0.000752 0.001385 -0.001905 -0.001252 0.004951 -0.006863 -0.003771 0.002164
-0.002846 -0.001567 0.000087 -0.000143 -0.000070 0.000843 0.001682 0.000636 0.000406 -0.001310
0.000451 0.001153 0.000605 0.000495 -0.000801 -0.000201 -0.000485 -0.000241 -0.000207 0.000336
0.000102 0.000248 0.000121 0.000064 -0.000151 -0.000345 0.000112 0.000582 -0.000474 0.000510
-0.000342 0.000466 0.000199 0.000027 -0.000136 -0.000097 0.000032 0.000134 -0.000236 -0.000038
0.000024 0.000056 -0.000061 0.000065 -0.000054 0.000024 0.000012 0.000002 -0.000042 0.000056
0.000057 -0.000007 -0.000053 -0.000073 -0.000023 0.000010 -0.000051 -0.000077 0.000086 0.000110
0.000071 0.000006 -0.000097 0.000014 0.000022 -0.010818 -0.000317 0.002068 0.005948 0.001373
-0.002644 0.002767 0.001098 -0.000141 0.000267 0.000148 0.001930 -0.002975 -0.001524 0.001652
-0.002848 -0.001500 0.000134 -0.000218 -0.000112 0.000029 0.000073 0.000036 0.000023 -0.000047
-0.000083 -0.000148 -0.000048 -0.000011 0.000087 -0.000835 -0.001641 -0.000579 -0.000482 0.001576
-0.000159 -0.000377 -0.000174 -0.000044 0.000133 0.000006 -0.000003 -0.000021 0.000021 -0.000014
0.000012 -0.000004 -0.000059 0.000076 0.000238 -0.000323 0.000290 -0.000124 0.000075 -0.000480
0.000277 0.000193 -0.000152 0.000654 -0.000466 0.000466 -0.000018 0.000005 0.000041 -0.000058
-0.000062 0.000002 0.000051 0.000073 0.000026 0.000078 -0.000044 -0.000011 0.000039 0.000026
0.000010 -0.000022 0.000082 -0.000003 -0.003113 -0.000072 0.001962 0.001725 0.000038 0.000011
0.000033 -0.000007 -0.000027 0.000175 -0.000016 0.000256 -0.000621 -0.000218 -0.000078 -0.000165
0.000100 0.000004 -0.000002 -0.000002 0.000010 -0.000002 0.000017 0.000006 -0.000025 0.000039
0.000030 -0.000018 0.000081 -0.000159 0.000001 0.000114 -0.000004 0.000001 0.000003 -0.000009
0.000009 -0.000003 0.000006 0.000011 -0.000075 -0.000009 0.000005 0.000035 -0.000087 0.000049
-0.002302 -0.000143 0.001266 0.000876 -0.000019 -0.000031 0.000001 -0.000010 -0.000188 0.000043
-0.000029 0.000133 -0.000012 0.000040 0.000099 -0.000100 -0.000035 0.000007 0.000004 -0.000005
-0.000011 -0.000001 0.000008 0.000017 0.000009 -0.000037 0.000051 -0.000150 -0.000180 0.000018
0.000017 0.000261 0.000000 0.000005 -0.000001 -0.000007 0.000013 -0.000001 0.000002 0.000016
0.000042 -0.000021 -0.000050 0.000066 -0.000015 -0.000045 -0.003196 -0.000069 0.001930 0.001717
0.000033 -0.000002 0.000002 0.000036 -0.000082 0.000061 0.000149 0.000325 -0.000503 -0.000401
0.000014 0.000054 -0.000200 -0.000007 -0.000001 0.000003 0.000002 -0.000008 -0.000031 -0.000012
0.000039 -0.000023 -0.000015 0.000039 -0.000104 0.000112 -0.000140 0.000009 -0.000001 0.000005
0.000007 -0.000005 0.000010 -0.000003 0.000005 -0.000081 0.000085 0.000043 0.000009 -0.000008
0.000034 0.000026
5.1 2.00000 -6.643960 -0.000007 -0.000092 -0.000068 0.000065 -0.000026 -0.000076 -0.000028 -0.251746 -0.544018 0.787640
0.013242 0.030352 -0.042598 -0.003712 -0.008594 0.011996 -0.004808 -0.011321 0.015665 -0.002527
-0.005918 0.008213 0.000041 0.000087 -0.000127 -0.000488 -0.000024 0.000416 -0.000475 -0.000359
-0.000637 -0.000112 0.000637 -0.000681 -0.000494 0.000573 0.000100 -0.000546 0.000603 0.000426
0.000177 0.000015 -0.000126 0.000162 0.000109 0.000059 -0.000707 0.000101 0.000275 0.000459
-0.000188 -0.000259 0.000199 0.000308 -0.000012 -0.000053 -0.000170 -0.000062 0.000179 0.000010
0.000096 -0.000017 -0.000043 -0.000064 0.000008 0.000049 0.000048 0.000061 -0.000003 0.000011
-0.000010 0.000022 0.000045 -0.000014 -0.000037 0.000052 0.000060 -0.000028 -0.000008 -0.000016
0.000036 0.000043 -0.000013 -0.000055 0.000007 -0.000375 0.000000 0.000051 0.000073 0.000019
0.001819 0.004209 -0.005939 -0.000032 -0.000063 0.000098 0.000019 -0.000073 0.000011 0.000222
0.000390 -0.000642 0.000058 0.000122 -0.000180 -0.000046 0.000022 -0.000008 -0.000014 -0.000010
-0.000016 0.000089 -0.000152 0.000090 0.000067 -0.001617 0.000209 0.000565 -0.001096 -0.000719
-0.000193 0.000098 -0.000071 -0.000043 -0.000028 0.000015 -0.000023 0.000007 0.000017 0.000018
-0.000013 -0.000007 -0.000082 0.000228 -0.000050 -0.000131 -0.000158 0.000090 0.000079 -0.000043
0.000288 -0.000448 -0.000579 -0.000488 -0.000079 0.000399 -0.000016 0.000003 -0.000001 -0.000015
0.000027 -0.000005 -0.000002 0.000015 -0.000003 0.000102 0.000126 -0.000007 0.000019 -0.000018
0.000043 0.000098 -0.000025 -0.000077 0.005848 -0.000160 -0.003297 -0.002770 -0.000227 0.000002
-0.000041 -0.000011 -0.000124 -0.000092 0.000065 0.000274 -0.000038 -0.000133 0.000135 0.000038
0.000002 -0.000003 0.000012 -0.000004 0.000000 -0.000006 -0.000013 0.000052 -0.000021 -0.000008
-0.000053 -0.000232 -0.000170 -0.000058 0.000015 0.000005 0.000002 0.000001 -0.000007 0.000009
0.000010 -0.000007 -0.000010 0.000009 0.000006 0.000011 -0.000004 0.000043 -0.000044 -0.000010
-0.000072 0.000001 0.000029 0.000025 -0.000002 0.000004 0.000011 -0.000016 0.000015 0.000041
-0.000057 0.000099 0.000213 -0.000311 -0.000001 -0.000012 0.000009 -0.000007 0.000004 -0.000002
-0.000002 -0.000001 -0.000014 0.000023 -0.000031 0.000013 0.000010 -0.000047 -0.000031 0.000074
-0.000067 -0.000038 -0.000008 -0.000001 -0.000003 -0.000004 -0.000001 0.000005 -0.000002 0.000024
-0.000014 -0.000007 -0.000002 0.000004 -0.000022 0.000009 -0.006238 0.000169 0.003477 0.002937
0.000232 -0.000010 0.000025 0.000036 0.000054 -0.000060 0.000157 -0.000183 0.000185 -0.000117
-0.000103 0.000029 -0.000098 -0.000012 -0.000001 -0.000006 0.000000 0.000006 -0.000067 -0.000006
-0.000010 -0.000008 0.000044 0.000008 0.000243 0.000065 -0.000123 -0.000077 0.000004 -0.000013
0.000014 0.000002 0.000002 0.000002 0.000004 0.000031 -0.000032 0.000006 0.000036 -0.000016
0.000013 0.000007
6.1 2.00000 -6.624325 -0.000039 0.001649 0.001401 -0.000086 -0.000191 0.001030 0.000781 0.818874 0.321666 0.483932
0.022645 0.009286 0.013670 -0.007471 -0.002551 -0.004120 -0.012595 -0.004618 -0.007205 -0.005159
-0.002122 -0.003182 -0.000014 0.000018 -0.000004 -0.000153 -0.000230 -0.000028 0.000055 0.000198
-0.000348 -0.000645 -0.000212 0.000426 -0.000182 0.000418 0.000503 -0.000021 -0.001058 0.000831
0.000092 0.000156 0.000040 -0.000200 0.000160 0.000244 -0.000244 0.000200 -0.000126 -0.000162
0.000389 0.000114 -0.000093 0.000149 -0.000322 0.000203 0.000187 -0.000045 0.000054 -0.000066
0.000101 -0.000083 0.000018 0.000072 -0.000136 -0.000079 0.000019 0.000033 0.000026 -0.000061
-0.000012 0.000007 -0.000025 -0.000004 0.000046 0.000039 0.000028 0.000005 -0.000013 0.000020
-0.000010 -0.000063 -0.000031 0.000009 0.000767 0.042751 -0.001560 -0.000191 -0.008890 -0.000978
0.009381 0.015277 0.015400 -0.000249 -0.000268 -0.000299 -0.000255 -0.000869 -0.000745 -0.000213
-0.000249 -0.000267 -0.000014 0.000236 0.000187 0.000147 0.000107 -0.000073 -0.000100 -0.000155
0.000514 0.000466 -0.000165 -0.000492 -0.000257 0.000208 -0.000084 -0.000274 0.000308 -0.000933
0.000441 0.000485 -0.000064 -0.000622 0.000163 -0.000007 -0.000058 0.000159 -0.000083 -0.000030
0.000006 0.000055 -0.000432 0.000174 0.000422 -0.000197 -0.000117 -0.000799 -0.000261 -0.000024
0.000499 -0.000571 0.000001 0.000340 -0.000417 -0.000669 0.000061 -0.000002 -0.000019 -0.000005
0.000027 0.000038 -0.000015 0.000029 0.000058 0.000125 0.000140 -0.000031 -0.000166 0.000080
0.000138 -0.000110 -0.000112 0.000300 0.032942 -0.001443 -0.007571 -0.009359 -0.000045 -0.000100
-0.000207 0.000141 -0.000017 -0.000638 0.000263 0.000260 -0.000190 0.000144 0.000074 0.000067
-0.000351 -0.000013 0.000027 -0.000015 -0.000043 -0.000045 -0.000066 -0.000052 0.000006 -0.000147
-0.000053 -0.000208 -0.000081 0.000070 0.000080 -0.000173 -0.000008 0.000010 -0.000008 -0.000001
-0.000004 0.000011 -0.000009 -0.000001 0.000052 -0.000063 0.000044 -0.000001 0.000027 -0.000051
0.001773 -0.000585 -0.002043 0.001221 0.000138 0.000079 0.000003 0.000031 -0.000120 0.000432
0.000283 -0.000051 0.000239 0.000184 0.000066 0.000290 0.000214 0.000012 0.000027 0.000015
-0.000005 0.000004 0.000090 0.000220 0.000119 -0.000093 0.000110 0.000014 -0.000009 -0.000028
-0.000295 0.000380 0.000017 -0.000002 0.000007 -0.000024 0.000021 0.000021 0.000006 0.000035
0.000000 0.000016 -0.000067 0.000103 0.000074 0.000067 0.034995 -0.001502 -0.008093 -0.009935
-0.000061 0.000026 0.000076 -0.000269 0.000270 -0.000002 -0.000678 0.000336 -0.000033 -0.000107
-0.000075 -0.000307 0.000177 0.000068 0.000004 -0.000023 -0.000001 -0.000016 0.000106 -0.000030
-0.000137 0.000016 0.000063 0.000051 -0.000110 -0.000054 0.000278 -0.000038 0.000015 -0.000006
-0.000011 0.000006 0.000003 -0.000008 -0.000005 0.000033 -0.000005 -0.000094 0.000030 0.000007
-0.000020 -0.000036
7.1 1.99999 -0.594111 -0.000025 0.001375 0.003735 -0.000128 -0.000853 0.001189 0.001605 -0.008792 -0.005129 -0.000417
-0.002810 -0.002915 0.008373 -0.002171 -0.004034 0.006819 0.000051 -0.000014 0.000263 0.006916
0.015071 -0.022261 0.001218 0.002968 -0.004087 0.004915 0.000554 -0.005174 0.005121 0.004232
0.006978 0.000621 -0.006640 0.006889 0.005546 0.004188 0.000281 -0.003933 0.004104 0.003323
-0.001973 0.000137 0.001001 -0.001471 -0.001025 -0.000627 0.001003 -0.000531 -0.000802 -0.000984
0.000513 0.000349 -0.001249 0.002181 -0.000358 -0.000927 -0.001512 0.001284 0.000342 -0.000179
0.000018 -0.000193 -0.000224 -0.000172 0.000051 0.000052 -0.000605 -0.000710 0.000090 -0.000148
0.000242 -0.000376 -0.000465 0.000213 0.000478 0.000439 0.000493 0.000288 0.000469 -0.000326
0.000210 0.000299 -0.000239 -0.000095 -0.000033 0.088929 -0.003106 -0.001747 -0.012682 -0.001288
-0.170950 -0.359383 0.548375 0.003251 0.007149 -0.010615 0.004982 0.008560 -0.015127 0.003701
0.007341 -0.010570 -0.002414 -0.004819 0.007654 0.006077 -0.002213 0.000556 0.002294 0.001371
0.017123 -0.005671 0.000618 0.007073 0.004326 0.035981 -0.014073 0.003957 0.013345 0.008148
0.012126 -0.000233 -0.006132 0.009175 0.006057 0.000045 0.000015 0.001027 0.000632 0.000478
0.000169 -0.000476 -0.002363 0.004240 0.001471 -0.001568 -0.001966 0.002436 0.000134 0.000613
0.000925 0.002436 0.002786 0.001455 0.000681 -0.001086 0.000968 0.000205 -0.000441 -0.000076
-0.000477 -0.000105 0.000595 -0.000329 -0.000252 0.000876 0.001572 -0.000624 -0.000632 0.000459
0.000534 0.001108 0.000122 -0.001352 -0.553343 0.014697 0.135175 0.155550 0.004256 0.001285
0.002716 0.000091 0.002815 0.011916 0.000381 -0.000597 0.003377 0.006772 -0.006616 0.001011
-0.001316 0.000646 -0.000651 0.000063 0.000667 0.000202 0.001956 -0.000756 -0.000151 0.003146
0.000080 0.001518 0.000499 -0.000584 0.002914 0.000649 -0.000123 -0.000355 0.000277 -0.000427
-0.000101 -0.000325 0.000135 -0.000044 -0.000432 0.000142 -0.000257 -0.000022 -0.001228 0.000417
0.031106 -0.001779 -0.009480 -0.008169 0.000172 -0.000177 -0.000975 0.001634 -0.000907 -0.002894
0.004753 -0.002682 -0.005632 0.008679 0.002150 0.005183 -0.007191 0.000444 -0.000384 0.000475
-0.000025 -0.000044 0.000722 -0.000763 0.001163 -0.000316 -0.000192 -0.000292 0.000516 -0.000605
0.000053 0.000211 0.000253 0.000065 0.000005 0.000016 -0.000033 -0.000142 0.000120 -0.000513
0.000184 -0.000131 -0.000194 -0.000122 0.000413 -0.000021 0.666596 -0.019688 -0.166029 -0.188037
-0.004514 -0.000323 -0.000542 -0.003853 0.000923 -0.003443 -0.013861 -0.001124 -0.006544 -0.001833
0.006332 -0.001187 0.002084 0.001337 -0.000046 0.000027 0.000061 0.000234 0.003453 -0.000345
-0.001136 -0.000069 0.001854 0.002012 -0.000290 -0.002035 0.000464 0.001590 0.000127 -0.000154
-0.000738 0.000102 0.000060 0.000047 -0.000011 0.000978 -0.000558 -0.001031 -0.000094 0.000058
0.000063 0.000080
8.1 1.99999 -0.953791 -0.000263 0.008775 0.032138 -0.001079 -0.007363 0.009441 0.013439 -0.050571 -0.017331 -0.028458
-0.004737 0.019722 0.011100 -0.001223 0.005405 0.002252 0.000765 0.000630 0.000674 -0.000001
-0.006778 -0.000654 -0.000650 0.000023 0.000594 -0.002051 -0.004065 -0.001596 -0.003223 0.003449
-0.002205 -0.004290 -0.001777 -0.004060 0.003664 -0.001519 -0.002952 -0.001218 -0.002442 0.002390
0.000066 -0.000025 0.000107 0.000471 0.000228 0.000170 -0.000163 -0.000471 0.000711 -0.000514
-0.000038 -0.000511 0.000157 -0.000353 -0.000705 0.001153 -0.000844 -0.000218 -0.000615 0.000005
0.000007 -0.000066 0.000152 -0.000127 -0.000068 -0.000132 -0.000017 0.000049 0.000131 -0.000117
-0.000281 0.000002 0.000276 0.000313 -0.000065 0.000019 0.000020 -0.000062 0.000002 0.000145
-0.000119 -0.000284 -0.000178 -0.000079 -0.001005 0.752011 -0.026233 -0.015345 -0.108775 -0.010867
-0.012569 0.222861 0.053323 -0.000479 -0.003083 -0.000359 0.004362 -0.014624 -0.006401 0.003249
-0.002569 0.001282 -0.000615 0.004265 0.001452 0.000678 0.002345 0.000211 -0.000541 -0.001842
0.001895 0.006615 0.000812 -0.001653 -0.005021 0.001434 0.010125 0.000561 -0.002265 -0.008548
0.001341 0.004052 0.001126 -0.001823 -0.003926 -0.000187 -0.000542 0.002349 -0.001716 -0.000610
-0.000650 -0.000013 -0.000814 -0.001421 0.007951 -0.005978 -0.000054 -0.003276 -0.000227 -0.000441
-0.000225 -0.000719 0.000627 -0.000353 0.000015 0.000854 0.000762 -0.000141 -0.000212 0.000259
0.000261 0.000145 -0.000386 0.000942 0.000388 -0.000091 -0.000046 0.000286 -0.000301 -0.000295
-0.000048 -0.000068 0.000199 0.000383 0.534294 -0.022470 -0.143666 -0.152652 -0.001473 -0.001755
-0.003704 0.001598 -0.004261 -0.009223 0.003952 -0.002310 -0.001680 0.003037 0.001235 0.002618
-0.000808 -0.000340 0.000625 -0.000222 -0.000564 -0.000555 -0.000804 0.001263 -0.000634 -0.001123
-0.001191 -0.000083 -0.000013 -0.000152 0.000287 -0.000093 0.000030 0.000053 -0.000138 0.000195
0.000109 0.000060 -0.000099 0.000095 0.000443 -0.000395 0.000627 0.000414 0.000276 -0.000403
0.302679 -0.016002 -0.089704 -0.079619 0.001213 0.002777 0.000850 0.001216 0.005284 0.002590
0.002704 0.000630 0.003863 0.001364 -0.001448 -0.000570 0.000497 -0.000174 0.000291 0.000379
0.000418 0.000070 -0.000148 0.000947 0.000882 0.000505 0.000535 0.000562 0.000349 -0.000216
-0.001180 0.000494 0.000023 -0.000025 -0.000016 -0.000027 0.000058 0.000115 0.000034 0.000042
-0.000012 -0.000347 0.000335 0.000359 0.000286 0.000541 0.389193 -0.018380 -0.107842 -0.111862
-0.000436 0.000236 0.000715 -0.003558 0.000255 0.002233 -0.007777 -0.000073 0.004402 -0.002776
-0.001514 0.000160 0.002610 0.000777 0.000049 -0.000098 -0.000017 -0.000242 0.001484 -0.000035
0.000097 -0.000001 -0.000916 -0.000556 -0.000123 0.000639 -0.000009 -0.000613 -0.000003 0.000106
-0.000112 0.000005 -0.000028 0.000002 0.000010 -0.000100 0.000212 -0.000842 -0.000003 0.000072
-0.000101 -0.000051
9.1 1.99972 -0.603956 -0.000034 0.000917 -0.024324 -0.000505 0.008659 0.021526 0.001151 -0.026022 -0.008823 -0.014374
0.107308 -0.033569 0.009784 0.008594 0.001369 0.003647 -0.004433 0.006622 0.003324 -0.024649
-0.000861 -0.008292 -0.001734 -0.001285 -0.001451 0.004012 0.007153 0.002206 -0.005121 0.002906
0.005913 0.008994 0.001546 -0.008603 0.003990 0.003982 0.006306 0.001296 -0.005038 0.001865
-0.001114 -0.000156 0.001390 0.003147 -0.001167 -0.000479 0.000890 -0.000265 -0.000386 0.000677
-0.001312 -0.000934 -0.001530 0.001228 0.000177 -0.000196 0.000442 -0.002873 -0.001066 0.000151
0.000338 -0.000003 -0.000599 0.000548 -0.000179 -0.000445 -0.000412 -0.000481 -0.000293 0.000692
0.000083 0.000002 0.000526 0.000057 -0.000511 0.000123 0.000459 0.000412 -0.000516 -0.000128
-0.000379 -0.000670 -0.000422 -0.000131 0.001277 -0.126605 0.005700 0.003362 0.017935 0.001179
0.497261 0.265707 0.344455 -0.009521 -0.005842 -0.007138 -0.018779 -0.003414 -0.008279 -0.005437
0.002225 -0.000132 0.007493 0.004659 0.005652 0.002814 0.000352 -0.003655 -0.004560 -0.002091
0.007967 0.001754 -0.009510 -0.012675 -0.005376 0.016050 0.001689 -0.021308 -0.021811 -0.018433
0.007622 0.002213 -0.008533 -0.011416 -0.005555 -0.000294 -0.000290 -0.000071 0.000663 -0.000027
0.000347 0.001115 -0.002878 0.001641 -0.001954 0.003060 -0.001251 -0.004372 -0.001543 -0.000947
0.000106 -0.000626 0.001336 0.000285 -0.000273 0.001412 0.000556 -0.000091 0.000564 -0.000548
0.000400 0.000283 -0.000513 -0.000638 0.000018 0.001307 0.000312 -0.000361 -0.000710 0.001287
0.001514 -0.000731 -0.001072 0.002030 0.288017 -0.007143 -0.065535 -0.088952 -0.003753 0.000505
-0.001075 0.001731 0.002137 -0.006208 0.004265 0.007212 -0.002040 0.006739 -0.000293 -0.000374
-0.002812 0.000080 -0.000050 -0.000206 -0.000502 -0.000634 -0.000402 -0.000485 0.000205 -0.002198
-0.001183 -0.001485 0.000253 0.000535 -0.001958 -0.000449 -0.000084 -0.000008 -0.000191 0.000168
0.000112 0.000317 -0.000225 -0.000052 0.000875 0.000002 0.000221 -0.000454 0.000281 -0.000258
-0.732193 0.020939 0.175559 0.219768 0.006974 -0.004044 0.000014 -0.001304 -0.015464 0.002215
-0.003420 -0.005649 0.004511 0.001335 0.002460 0.001193 0.001669 0.000534 0.000014 -0.000742
-0.001129 -0.000047 0.001978 0.001270 -0.001403 -0.003732 0.000612 0.001399 0.001255 -0.000566
-0.002853 0.001231 0.000223 -0.000009 0.000417 -0.000633 0.000050 -0.000019 -0.000371 0.000752
0.000066 0.000314 -0.001183 0.000515 0.000455 -0.000628 0.280610 -0.006946 -0.063849 -0.086745
-0.003674 0.001435 0.001009 -0.001124 0.005296 0.000966 -0.005520 0.009561 0.003271 -0.000507
-0.001269 -0.002531 0.000199 0.000461 0.000034 -0.000601 -0.000068 -0.000338 0.001432 0.000144
-0.002058 0.000116 0.000387 0.001883 -0.000120 -0.000956 0.000564 0.001247 0.000331 0.000072
-0.000323 0.000050 -0.000052 -0.000005 0.000067 0.000124 -0.000750 -0.000464 0.000127 0.000062
-0.000435 -0.000370
10.1 1.99953 -0.580884 0.000525 -0.001654 0.168419 0.004397 -0.057947 -0.165418 -0.019345 0.001282 -0.005772 -0.003846
-0.332550 0.504781 0.251344 -0.004319 0.008035 0.004481 0.033955 -0.048815 -0.024044 0.028694
-0.043049 -0.021926 -0.003595 0.004624 0.002052 -0.007962 -0.020858 -0.011165 -0.009292 0.015232
-0.007817 -0.019971 -0.010434 -0.009124 0.015476 -0.006867 -0.017418 -0.009039 -0.007557 0.013066
-0.004246 -0.010234 -0.005015 -0.003610 0.007079 0.001701 -0.000463 -0.003116 0.002586 -0.003024
0.001484 -0.002832 0.001155 -0.000620 -0.003369 0.003681 -0.003724 0.001175 -0.002421 0.000881
-0.001046 -0.002290 0.003366 -0.003890 0.001170 -0.001632 -0.000187 0.000070 0.000612 -0.000689
-0.000889 -0.000213 0.000504 0.001047 0.000063 0.000272 0.000049 0.000395 -0.000490 -0.000538
-0.000095 0.000149 0.001040 0.000220 -0.003094 0.182913 -0.022074 0.029879 0.012879 0.002919
0.380842 -0.396160 -0.162592 -0.007259 0.007887 0.003356 -0.004470 -0.000562 -0.001906 0.011124
-0.019163 -0.010386 0.008754 -0.010149 -0.004455 -0.001196 -0.003438 -0.002018 -0.001566 0.002192
-0.005687 -0.015204 -0.008359 -0.006263 0.009987 -0.015994 -0.038113 -0.018673 -0.012891 0.026066
-0.004433 -0.009572 -0.004113 -0.006969 0.013312 -0.000152 0.000185 0.000233 -0.000432 0.000734
-0.000107 0.000401 -0.001680 0.001019 0.009792 -0.010648 0.006142 -0.003895 0.001735 -0.001639
0.003679 0.001418 -0.005854 0.010139 -0.002278 0.002874 0.000082 0.000063 0.000512 -0.000691
-0.000646 -0.000007 0.000356 0.000952 0.000305 0.001153 0.000326 0.001339 -0.002096 -0.002147
-0.000028 0.000820 0.004355 0.001559 -0.097818 -0.005665 0.012293 0.017503 0.000869 0.001383
-0.000624 -0.000661 0.004938 0.001754 -0.002907 0.008421 -0.003829 -0.005376 -0.005331 0.004435
-0.001544 -0.000054 -0.000485 0.000226 -0.000324 0.000247 -0.000300 -0.001526 0.000230 -0.000335
0.000898 -0.001007 -0.000262 -0.000936 0.000665 0.000338 -0.000051 0.000140 0.000119 -0.000279
-0.000085 0.000225 0.000086 -0.000004 0.000061 0.000031 -0.000117 0.000129 -0.000276 -0.000075
-0.203757 -0.002705 0.027884 0.035748 0.001362 -0.000163 -0.001329 -0.001006 -0.004592 -0.004351
-0.004604 -0.000833 -0.008509 -0.006410 -0.006982 0.009390 0.004442 -0.000107 -0.000572 -0.000474
-0.000103 -0.000177 -0.000105 -0.001410 -0.001397 -0.000717 -0.000269 0.000152 0.000247 0.000043
-0.000691 0.000815 -0.000146 0.000075 0.000156 -0.000090 -0.000090 -0.000337 -0.000196 0.000115
-0.000073 0.000115 -0.000154 0.000056 0.000169 0.000064 -0.097769 -0.005650 0.012649 0.018547
0.000918 0.001123 -0.001205 0.000153 0.002644 -0.003305 0.004205 0.006297 -0.008484 0.001156
-0.006462 0.001758 0.002055 -0.000222 -0.000054 -0.000413 0.000009 0.000479 -0.000987 -0.000685
-0.000789 0.000007 0.001125 -0.000095 -0.001483 0.000575 0.000122 -0.000068 0.000203 -0.000254
0.000188 -0.000065 0.000181 -0.000027 0.000010 -0.000161 0.000173 0.000074 -0.000129 0.000103
-0.000131 -0.000125
11.1 1.99942 -0.370189 0.000002 -0.000017 0.000139 0.000010 -0.000189 -0.000643 -0.000083 -0.005861 -0.013479 0.018871
-0.250213 -0.568086 0.801180 0.004561 0.010528 -0.014717 0.008520 0.019071 -0.027092 -0.011377
-0.026464 0.036866 -0.005935 -0.013543 0.019048 -0.002270 0.000431 0.000450 -0.001357 -0.000837
0.000119 0.000548 -0.001210 0.000783 0.000636 0.000310 0.000261 -0.000809 0.000619 0.000504
0.003758 0.001305 -0.004688 0.004658 0.003300 0.002825 0.002415 -0.000345 -0.000460 -0.001537
-0.001473 0.002103 0.001081 0.001960 -0.000176 -0.000457 -0.001180 -0.000323 0.001159 0.001117
0.001524 -0.000067 -0.000224 -0.000866 -0.000414 0.000961 0.000161 0.000186 0.000044 0.000097
-0.000100 0.000087 0.000131 -0.000059 -0.000081 0.000350 0.000393 -0.000039 0.000088 -0.000195
0.000223 0.000273 -0.000109 -0.000267 -0.000012 0.000827 -0.000091 0.000092 0.000065 0.000053
0.011372 0.021651 -0.033158 0.000403 0.001001 -0.001355 -0.002339 -0.005311 0.007467 -0.006079
-0.013949 0.019551 0.001503 0.003330 -0.004754 -0.002432 0.000187 0.001166 -0.001842 -0.001263
-0.008483 0.000102 0.004984 -0.007016 -0.004815 -0.006620 -0.001423 0.006273 -0.007022 -0.004778
0.007880 0.003909 -0.011749 0.011012 0.007814 -0.000282 0.000410 -0.000307 -0.000493 -0.000460
0.000180 0.000238 -0.003036 0.005079 -0.000371 -0.002233 -0.003031 0.003147 0.000739 -0.002819
0.003113 -0.001924 -0.003396 -0.003152 0.001978 0.001257 0.000216 0.000420 -0.000063 -0.000048
0.000083 0.000158 0.000270 0.000013 -0.000300 0.000890 0.001768 -0.000327 -0.000291 0.000447
0.000633 0.001150 0.000092 -0.001300 0.098961 -0.000196 0.003930 0.075076 0.004887 -0.000223
-0.000197 0.000075 -0.002284 0.000027 0.001663 -0.006414 0.000411 0.003286 -0.014556 -0.004246
0.005487 -0.000068 0.000162 -0.000028 -0.000078 -0.000123 0.000282 0.000941 -0.000011 0.000979
-0.000772 0.000058 -0.000662 0.000045 0.002614 -0.000650 0.000025 -0.000019 -0.000020 0.000072
0.000006 -0.000072 -0.000063 -0.000091 -0.000099 0.000146 -0.000556 -0.000212 -0.000330 -0.000071
0.000291 -0.000029 0.000073 0.000679 0.000041 0.000042 0.000086 -0.000125 -0.000089 -0.000171
0.000246 0.000115 0.000261 -0.000306 0.001659 0.003753 -0.004959 -0.000030 0.000008 0.000003
-0.000014 -0.000011 -0.000424 -0.000076 0.000413 -0.000463 -0.000315 -0.001754 -0.000318 0.001687
-0.001901 -0.001287 -0.000034 0.000011 -0.000040 -0.000054 -0.000038 0.000011 0.000019 -0.000101
0.000059 -0.000350 -0.000432 -0.000311 -0.000044 0.000229 -0.100444 0.000135 -0.003882 -0.075526
-0.004915 0.000115 -0.000068 0.000283 0.001370 -0.002166 0.001319 0.004463 -0.004978 0.002966
0.009268 -0.007590 0.010916 -0.000222 -0.000030 -0.000024 -0.000021 0.000061 -0.000210 -0.000495
-0.000851 -0.000392 0.001190 0.001643 0.000481 -0.000849 -0.001301 0.001523 0.000055 -0.000062
0.000059 0.000000 0.000067 0.000011 0.000042 0.000017 -0.000092 -0.000609 0.000076 -0.000041
0.000163 0.000302
12.1 1.99371 -0.812733 -0.000214 0.008379 0.955502 -0.003201 -0.006479 0.059943 0.012150 0.000962 -0.001352 -0.000655
0.141988 -0.208462 -0.103710 0.000851 -0.000810 -0.000319 -0.007867 0.011678 0.005853 -0.015301
0.018847 0.008634 0.001202 -0.002075 -0.001096 0.003308 0.004216 -0.000035 0.000478 -0.006364
0.001878 0.005224 0.002958 0.002143 -0.003169 0.001964 0.004017 0.001574 0.001189 -0.003392
0.001332 0.001559 -0.000168 0.000432 -0.003085 -0.000335 -0.000421 -0.000548 0.001592 -0.001252
0.000099 0.000362 -0.000318 0.000026 0.000354 -0.000122 0.000219 -0.000260 0.000399 0.000118
-0.000053 -0.000233 0.000203 -0.000092 0.000212 0.000001 -0.000090 -0.000007 0.000067 -0.000215
-0.000237 0.000124 0.000342 0.000366 0.000259 -0.000102 0.000008 0.000184 -0.000369 -0.000324
0.000144 0.000400 0.000424 0.000303 -0.001298 -0.060188 0.000001 -0.005227 -0.014877 0.004975
0.003035 -0.000659 0.000520 0.000180 -0.000380 -0.000218 -0.006985 0.010820 0.005554 -0.023091
0.028964 0.013384 -0.001052 0.001877 0.001010 -0.000376 -0.000924 -0.000465 -0.000343 0.000641
-0.001254 -0.003028 -0.001497 -0.001032 0.002023 0.000057 0.000584 0.000534 0.001063 -0.001136
0.000890 0.001682 0.000559 0.002138 -0.004120 -0.000032 0.000099 -0.000049 -0.000081 0.000276
-0.000010 0.000106 0.000013 0.000124 0.001093 -0.001418 0.000850 -0.000233 0.000127 0.000618
-0.000691 0.001121 -0.000754 -0.001111 0.000384 -0.000650 0.000066 -0.000031 0.000006 0.000009
0.000002 0.000012 -0.000003 0.000091 0.000008 0.000377 -0.000110 0.000308 -0.000316 -0.000358
0.000011 0.000154 0.000997 0.000172 -0.026214 -0.000771 0.004210 0.005787 -0.000318 0.000068
0.000353 -0.000036 0.000191 0.001189 -0.000353 -0.001522 0.002156 0.000521 0.000305 -0.000082
0.001373 0.000059 -0.000039 0.000022 0.000090 0.000035 -0.000158 -0.000180 -0.000155 -0.000071
0.000239 0.000183 0.000549 0.000276 -0.000165 -0.000273 -0.000002 0.000035 0.000032 -0.000043
0.000021 0.000025 0.000018 -0.000011 0.000246 0.000171 -0.000173 0.000036 0.000297 0.000005
-0.031247 -0.000726 0.004356 0.003030 0.000035 -0.000384 0.000068 -0.000074 -0.001126 -0.000270
-0.000557 -0.001134 0.000375 -0.000100 -0.000065 -0.002298 -0.001640 0.000054 0.000012 -0.000063
-0.000098 -0.000017 -0.000271 -0.000564 -0.000232 -0.000006 0.000219 -0.000042 0.000170 0.000238
0.000577 -0.000515 -0.000048 0.000030 0.000031 -0.000023 0.000021 -0.000082 -0.000012 -0.000224
0.000084 0.000111 -0.000007 0.000045 -0.000300 0.000042 -0.026228 -0.000771 0.004197 0.005751
-0.000324 -0.000055 0.000076 0.000348 -0.000311 0.000068 0.001215 -0.001744 0.001697 0.001196
0.000786 0.001128 -0.000279 -0.000114 0.000018 0.000032 0.000004 -0.000022 -0.000067 -0.000283
-0.000027 -0.000110 0.000208 0.000402 0.000568 0.000110 0.000045 -0.000132 0.000015 -0.000032
0.000019 -0.000038 0.000047 -0.000008 0.000011 0.000219 -0.000290 0.000002 -0.000192 0.000191
-0.000057 0.000042
13.1 1.00000 -0.192359 -0.000022 -0.000223 -0.000834 -0.000637 0.002017 -0.000035 -0.001542 -0.010878 -0.004290 -0.006438
0.775778 0.303214 0.457316 0.016483 0.006484 0.009742 0.025397 0.011318 0.015964 0.019362
0.008234 0.011901 0.008167 0.002990 0.004672 -0.000767 -0.000110 0.000981 0.001173 0.000665
-0.000493 0.000316 0.001056 0.001003 0.000510 -0.000184 0.000181 0.000461 0.000488 0.000096
0.003421 0.004756 0.000476 -0.007416 0.005383 0.000634 0.001506 -0.007184 0.003390 0.007395
0.005353 0.006134 0.000273 0.000796 -0.003797 0.001814 0.004058 0.002877 0.003467 -0.000361
0.000916 -0.002888 0.001644 0.002699 0.001088 0.002056 0.000194 0.000110 -0.000007 -0.000059
0.000025 -0.000034 -0.000204 0.000071 0.000113 0.000025 -0.000032 -0.000125 0.000134 -0.000043
-0.000009 0.000092 0.000271 0.000056 -0.000047 0.000404 0.000039 -0.003244 0.009027 0.003327
-0.087848 -0.032400 -0.050415 0.000044 -0.000197 -0.000126 0.010430 0.004976 0.006800 0.008505
0.006937 0.007586 -0.005693 -0.002679 -0.003683 -0.001454 -0.000981 0.000979 0.002871 -0.000625
-0.005132 -0.004115 0.002707 0.010478 -0.003495 -0.002311 0.000356 0.003631 0.006358 -0.001375
0.004061 0.010415 0.006021 -0.013365 0.018765 -0.000093 0.000354 -0.000203 -0.000089 -0.000028
-0.000594 -0.000773 -0.002528 0.001781 -0.000213 0.000756 -0.000844 -0.004995 -0.002632 -0.000296
0.000171 0.000919 -0.000479 -0.001735 -0.001904 -0.002405 0.000097 0.000247 -0.000076 -0.000209
0.000052 0.000123 -0.000146 -0.000140 0.000407 0.000242 0.000842 -0.000251 -0.000816 0.000146
0.000542 -0.000340 -0.000507 0.001532 -0.080544 0.000731 0.001196 -0.023817 0.000906 -0.000089
0.000286 -0.000361 0.000909 0.000684 -0.001254 0.000506 0.000639 -0.004529 0.001402 0.000586
-0.014583 0.000021 -0.000068 0.000040 0.000122 0.000123 -0.000680 -0.000508 0.000282 -0.000033
0.000283 -0.001764 -0.000420 0.000826 -0.000411 -0.000512 0.000002 0.000061 0.000017 -0.000061
-0.000042 -0.000045 0.000016 -0.000105 0.000299 -0.000426 -0.000014 -0.000057 -0.000054 -0.000323
0.174101 -0.002750 -0.010857 0.042081 -0.001933 0.000592 0.000172 0.000317 0.001647 0.002574
0.002381 0.003033 0.007669 0.006485 0.006053 0.012569 0.011038 -0.000073 0.000112 0.000224
0.000256 -0.000011 0.000383 0.001402 0.000993 0.000136 0.000239 0.001211 0.001841 0.000320
-0.001292 0.000235 0.000011 -0.000018 -0.000074 0.000083 0.000024 0.000086 0.000094 0.000012
0.000080 0.000500 -0.000621 0.000108 -0.000303 -0.000324 -0.078486 0.000705 0.001097 -0.023278
0.000887 -0.000303 -0.000192 0.000296 0.000087 -0.001097 0.001233 -0.001622 -0.003882 0.001780
-0.004881 -0.013050 0.004410 -0.000164 -0.000019 0.000074 0.000013 0.000049 -0.000150 -0.000449
-0.000128 0.000479 0.000620 0.000740 -0.000579 -0.000475 0.001601 0.000834 -0.000033 -0.000042
0.000050 0.000000 0.000043 -0.000035 -0.000056 0.000156 0.000108 -0.000281 0.000225 0.000155
-0.000236 -0.000384
EXPECTATION VALUE OF S**2: 0.76526673
Natural orbitals saved to record 2200.2 (Orbital set 3)
Orbital spaces for UNO-CAS (Min. occupation: 0.020 Max. occupation: 1.980):
Closed: 12
Active: 1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 4932.61 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 3 4.04 700 1000 2200
GEOM BASIS UHF
PROGRAMS * TOTAL UHF INT
CPU TIMES * 930.81 625.89 304.81
REAL TIME * 1477.26 SEC
DISK USED * 18.06 GB
**********************************************************************************************************************************
Dump information in style MOLDEN to ch3s.molden
Molecular orbitals read from record 2200.2 Type=UHF/NATURAL (state 1.1)
Occupation numbers read from record 2200.2 Type=UHF/NATURAL (state 1.1)
Orbital energies read from record 2200.2 Type=UHF/NATURAL (state 1.1)
Redundancy group numbers read from rec 2200.2 Type=UHF/ALPHA (state 1.1)
DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -91.9665 GROUP= 1
DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -11.2632 GROUP= 1
DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -8.9656 GROUP= 1
DUMP ORBITAL 4.1 AS ORBITAL 4 occ= 2.0000 eig= -6.6459 GROUP= 1
DUMP ORBITAL 5.1 AS ORBITAL 5 occ= 2.0000 eig= -6.6440 GROUP= 1
DUMP ORBITAL 6.1 AS ORBITAL 6 occ= 2.0000 eig= -6.6243 GROUP= 1
DUMP ORBITAL 8.1 AS ORBITAL 7 occ= 2.0000 eig= -0.9538 GROUP= 1
DUMP ORBITAL 7.1 AS ORBITAL 8 occ= 2.0000 eig= -0.5941 GROUP= 1
DUMP ORBITAL 9.1 AS ORBITAL 9 occ= 1.9997 eig= -0.6040 GROUP= 1
DUMP ORBITAL 10.1 AS ORBITAL 10 occ= 1.9995 eig= -0.5809 GROUP= 1
DUMP ORBITAL 11.1 AS ORBITAL 11 occ= 1.9994 eig= -0.3702 GROUP= 1
DUMP ORBITAL 12.1 AS ORBITAL 12 occ= 1.9937 eig= -0.8127 GROUP= 1
DUMP ORBITAL 13.1 AS ORBITAL 13 occ= 1.0000 eig= -0.1924 GROUP= 1
DUMP ORBITAL 14.1 AS ORBITAL 14 occ= 0.0063 eig= 0.5394 GROUP= 0
DUMP ORBITAL 15.1 AS ORBITAL 15 occ= 0.0006 eig= 0.9717 GROUP= 0
DUMP ORBITAL 16.1 AS ORBITAL 16 occ= 0.0005 eig= 0.7018 GROUP= 0
DUMP ORBITAL 17.1 AS ORBITAL 17 occ= 0.0003 eig= 0.5463 GROUP= 0
DUMP ORBITAL 19.1 AS ORBITAL 18 occ= 0.0000 eig= 0.6375 GROUP= 0
DUMP ORBITAL 18.1 AS ORBITAL 19 occ= 0.0000 eig= 0.8519 GROUP= 0
DUMP ORBITAL 30.1 AS ORBITAL 20 occ= 0.0000 eig= 1.8628 GROUP= 0
DUMP ORBITAL 73.1 AS ORBITAL 21 occ= 0.0000 eig= 1.9253 GROUP= 0
DUMP ORBITAL 70.1 AS ORBITAL 22 occ= 0.0000 eig= 1.9428 GROUP= 0
DUMP ORBITAL267.1 AS ORBITAL 23 occ= 0.0000 eig= 1.9488 GROUP= 0
DUMP ORBITAL 60.1 AS ORBITAL 24 occ= 0.0000 eig= 1.9691 GROUP= 0
DUMP ORBITAL297.1 AS ORBITAL 25 occ= 0.0000 eig= 2.0034 GROUP= 0
DUMP ORBITAL 68.1 AS ORBITAL 26 occ= 0.0000 eig= 2.0369 GROUP= 0
DUMP ORBITAL273.1 AS ORBITAL 27 occ= 0.0000 eig= 2.0559 GROUP= 0
DUMP ORBITAL259.1 AS ORBITAL 28 occ= 0.0000 eig= 2.1721 GROUP= 0
DUMP ORBITAL268.1 AS ORBITAL 29 occ= 0.0000 eig= 2.1819 GROUP= 0
DUMP ORBITAL 51.1 AS ORBITAL 30 occ= 0.0000 eig= 2.1855 GROUP= 0
DUMP ORBITAL 58.1 AS ORBITAL 31 occ= 0.0000 eig= 2.2093 GROUP= 0
DUMP ORBITAL 72.1 AS ORBITAL 32 occ= 0.0000 eig= 2.2162 GROUP= 0
DUMP ORBITAL 66.1 AS ORBITAL 33 occ= 0.0000 eig= 2.2439 GROUP= 0
DUMP ORBITAL 79.1 AS ORBITAL 34 occ= 0.0000 eig= 2.2448 GROUP= 0
DUMP ORBITAL255.1 AS ORBITAL 35 occ= 0.0000 eig= 2.2451 GROUP= 0
DUMP ORBITAL258.1 AS ORBITAL 36 occ= 0.0000 eig= 2.2654 GROUP= 0
DUMP ORBITAL265.1 AS ORBITAL 37 occ= 0.0000 eig= 2.2758 GROUP= 0
DUMP ORBITAL260.1 AS ORBITAL 38 occ= 0.0000 eig= 2.2794 GROUP= 0
DUMP ORBITAL 69.1 AS ORBITAL 39 occ= 0.0000 eig= 2.2810 GROUP= 0
DUMP ORBITAL 83.1 AS ORBITAL 40 occ= 0.0000 eig= 2.2906 GROUP= 0
DUMP ORBITAL269.1 AS ORBITAL 41 occ= 0.0000 eig= 2.2967 GROUP= 0
DUMP ORBITAL 91.1 AS ORBITAL 42 occ= 0.0000 eig= 2.2982 GROUP= 0
DUMP ORBITAL275.1 AS ORBITAL 43 occ= 0.0000 eig= 2.3047 GROUP= 0
DUMP ORBITAL256.1 AS ORBITAL 44 occ= 0.0000 eig= 2.3115 GROUP= 0
DUMP ORBITAL 62.1 AS ORBITAL 45 occ= 0.0000 eig= 2.3216 GROUP= 0
DUMP ORBITAL 80.1 AS ORBITAL 46 occ= 0.0000 eig= 2.3306 GROUP= 0
DUMP ORBITAL 77.1 AS ORBITAL 47 occ= 0.0000 eig= 2.3318 GROUP= 0
DUMP ORBITAL266.1 AS ORBITAL 48 occ= 0.0000 eig= 2.3366 GROUP= 0
DUMP ORBITAL 74.1 AS ORBITAL 49 occ= 0.0000 eig= 2.3639 GROUP= 0
DUMP ORBITAL 67.1 AS ORBITAL 50 occ= 0.0000 eig= 2.3645 GROUP= 0
DUMP ORBITAL276.1 AS ORBITAL 51 occ= 0.0000 eig= 2.3681 GROUP= 0
DUMP ORBITAL239.1 AS ORBITAL 52 occ= 0.0000 eig= 2.3731 GROUP= 0
DUMP ORBITAL264.1 AS ORBITAL 53 occ= 0.0000 eig= 2.3731 GROUP= 0
DUMP ORBITAL278.1 AS ORBITAL 54 occ= 0.0000 eig= 2.3769 GROUP= 0
DUMP ORBITAL 28.1 AS ORBITAL 55 occ= 0.0000 eig= 2.3817 GROUP= 0
DUMP ORBITAL261.1 AS ORBITAL 56 occ= 0.0000 eig= 2.3841 GROUP= 0
DUMP ORBITAL 63.1 AS ORBITAL 57 occ= 0.0000 eig= 2.3945 GROUP= 0
DUMP ORBITAL247.1 AS ORBITAL 58 occ= 0.0000 eig= 2.4017 GROUP= 0
DUMP ORBITAL262.1 AS ORBITAL 59 occ= 0.0000 eig= 2.4018 GROUP= 0
DUMP ORBITAL 82.1 AS ORBITAL 60 occ= 0.0000 eig= 2.4044 GROUP= 0
DUMP ORBITAL282.1 AS ORBITAL 61 occ= 0.0000 eig= 2.4159 GROUP= 0
DUMP ORBITAL271.1 AS ORBITAL 62 occ= 0.0000 eig= 2.4253 GROUP= 0
DUMP ORBITAL 88.1 AS ORBITAL 63 occ= 0.0000 eig= 2.4254 GROUP= 0
DUMP ORBITAL 85.1 AS ORBITAL 64 occ= 0.0000 eig= 2.4404 GROUP= 0
DUMP ORBITAL252.1 AS ORBITAL 65 occ= 0.0000 eig= 2.4423 GROUP= 0
DUMP ORBITAL251.1 AS ORBITAL 66 occ= 0.0000 eig= 2.4475 GROUP= 0
DUMP ORBITAL263.1 AS ORBITAL 67 occ= 0.0000 eig= 2.4578 GROUP= 0
DUMP ORBITAL 64.1 AS ORBITAL 68 occ= 0.0000 eig= 2.4728 GROUP= 0
DUMP ORBITAL 75.1 AS ORBITAL 69 occ= 0.0000 eig= 2.4946 GROUP= 0
DUMP ORBITAL 55.1 AS ORBITAL 70 occ= 0.0000 eig= 2.4978 GROUP= 0
DUMP ORBITAL249.1 AS ORBITAL 71 occ= 0.0000 eig= 2.5102 GROUP= 0
DUMP ORBITAL254.1 AS ORBITAL 72 occ= 0.0000 eig= 2.5225 GROUP= 0
DUMP ORBITAL 96.1 AS ORBITAL 73 occ= 0.0000 eig= 2.5226 GROUP= 0
DUMP ORBITAL236.1 AS ORBITAL 74 occ= 0.0000 eig= 2.5251 GROUP= 0
DUMP ORBITAL242.1 AS ORBITAL 75 occ= 0.0000 eig= 2.5326 GROUP= 0
DUMP ORBITAL284.1 AS ORBITAL 76 occ= 0.0000 eig= 2.5499 GROUP= 0
DUMP ORBITAL257.1 AS ORBITAL 77 occ= 0.0000 eig= 2.5585 GROUP= 0
DUMP ORBITAL248.1 AS ORBITAL 78 occ= 0.0000 eig= 2.5628 GROUP= 0
DUMP ORBITAL 81.1 AS ORBITAL 79 occ= 0.0000 eig= 2.5736 GROUP= 0
DUMP ORBITAL 84.1 AS ORBITAL 80 occ= 0.0000 eig= 2.5792 GROUP= 0
DUMP ORBITAL 53.1 AS ORBITAL 81 occ= 0.0000 eig= 2.5877 GROUP= 0
DUMP ORBITAL 65.1 AS ORBITAL 82 occ= 0.0000 eig= 2.5972 GROUP= 0
DUMP ORBITAL232.1 AS ORBITAL 83 occ= 0.0000 eig= 2.6048 GROUP= 0
DUMP ORBITAL250.1 AS ORBITAL 84 occ= 0.0000 eig= 2.6085 GROUP= 0
DUMP ORBITAL 86.1 AS ORBITAL 85 occ= 0.0000 eig= 2.6130 GROUP= 0
DUMP ORBITAL 94.1 AS ORBITAL 86 occ= 0.0000 eig= 2.6172 GROUP= 0
DUMP ORBITAL283.1 AS ORBITAL 87 occ= 0.0000 eig= 2.6219 GROUP= 0
DUMP ORBITAL295.1 AS ORBITAL 88 occ= 0.0000 eig= 2.6244 GROUP= 0
DUMP ORBITAL296.1 AS ORBITAL 89 occ= 0.0000 eig= 2.6395 GROUP= 0
DUMP ORBITAL246.1 AS ORBITAL 90 occ= 0.0000 eig= 2.6441 GROUP= 0
DUMP ORBITAL 39.1 AS ORBITAL 91 occ= 0.0000 eig= 2.6520 GROUP= 0
DUMP ORBITAL286.1 AS ORBITAL 92 occ= 0.0000 eig= 2.6549 GROUP= 0
DUMP ORBITAL241.1 AS ORBITAL 93 occ= 0.0000 eig= 2.6587 GROUP= 0
DUMP ORBITAL229.1 AS ORBITAL 94 occ= 0.0000 eig= 2.6624 GROUP= 0
DUMP ORBITAL234.1 AS ORBITAL 95 occ= 0.0000 eig= 2.6710 GROUP= 0
DUMP ORBITAL 59.1 AS ORBITAL 96 occ= 0.0000 eig= 2.6813 GROUP= 0
DUMP ORBITAL298.1 AS ORBITAL 97 occ= 0.0000 eig= 2.6928 GROUP= 0
DUMP ORBITAL 78.1 AS ORBITAL 98 occ= 0.0000 eig= 2.6988 GROUP= 0
DUMP ORBITAL279.1 AS ORBITAL 99 occ= 0.0000 eig= 2.7015 GROUP= 0
DUMP ORBITAL237.1 AS ORBITAL 100 occ= 0.0000 eig= 2.7114 GROUP= 0
DUMP ORBITAL 29.1 AS ORBITAL 101 occ= 0.0000 eig= 2.7141 GROUP= 0
DUMP ORBITAL 97.1 AS ORBITAL 102 occ= 0.0000 eig= 2.7308 GROUP= 0
DUMP ORBITAL272.1 AS ORBITAL 103 occ= 0.0000 eig= 2.7310 GROUP= 0
DUMP ORBITAL243.1 AS ORBITAL 104 occ= 0.0000 eig= 2.7487 GROUP= 0
DUMP ORBITAL240.1 AS ORBITAL 105 occ= 0.0000 eig= 2.7518 GROUP= 0
DUMP ORBITAL290.1 AS ORBITAL 106 occ= 0.0000 eig= 2.7704 GROUP= 0
DUMP ORBITAL 48.1 AS ORBITAL 107 occ= 0.0000 eig= 2.7967 GROUP= 0
DUMP ORBITAL 93.1 AS ORBITAL 108 occ= 0.0000 eig= 2.7974 GROUP= 0
DUMP ORBITAL253.1 AS ORBITAL 109 occ= 0.0000 eig= 2.8001 GROUP= 0
DUMP ORBITAL 90.1 AS ORBITAL 110 occ= 0.0000 eig= 2.8169 GROUP= 0
DUMP ORBITAL 87.1 AS ORBITAL 111 occ= 0.0000 eig= 2.8173 GROUP= 0
DUMP ORBITAL281.1 AS ORBITAL 112 occ= 0.0000 eig= 2.8216 GROUP= 0
DUMP ORBITAL 26.1 AS ORBITAL 113 occ= 0.0000 eig= 2.8219 GROUP= 0
DUMP ORBITAL300.1 AS ORBITAL 114 occ= 0.0000 eig= 2.8220 GROUP= 0
DUMP ORBITAL233.1 AS ORBITAL 115 occ= 0.0000 eig= 2.8305 GROUP= 0
DUMP ORBITAL294.1 AS ORBITAL 116 occ= 0.0000 eig= 2.8394 GROUP= 0
DUMP ORBITAL 71.1 AS ORBITAL 117 occ= 0.0000 eig= 2.8445 GROUP= 0
DUMP ORBITAL107.1 AS ORBITAL 118 occ= 0.0000 eig= 2.8534 GROUP= 0
DUMP ORBITAL 46.1 AS ORBITAL 119 occ= 0.0000 eig= 2.8561 GROUP= 0
DUMP ORBITAL 32.1 AS ORBITAL 120 occ= 0.0000 eig= 2.8740 GROUP= 0
DUMP ORBITAL301.1 AS ORBITAL 121 occ= 0.0000 eig= 2.8832 GROUP= 0
DUMP ORBITAL 57.1 AS ORBITAL 122 occ= 0.0000 eig= 2.8834 GROUP= 0
DUMP ORBITAL 61.1 AS ORBITAL 123 occ= 0.0000 eig= 2.8920 GROUP= 0
DUMP ORBITAL 31.1 AS ORBITAL 124 occ= 0.0000 eig= 2.8974 GROUP= 0
DUMP ORBITAL 95.1 AS ORBITAL 125 occ= 0.0000 eig= 2.8992 GROUP= 0
DUMP ORBITAL244.1 AS ORBITAL 126 occ= 0.0000 eig= 2.9001 GROUP= 0
DUMP ORBITAL100.1 AS ORBITAL 127 occ= 0.0000 eig= 2.9082 GROUP= 0
DUMP ORBITAL235.1 AS ORBITAL 128 occ= 0.0000 eig= 2.9096 GROUP= 0
DUMP ORBITAL 89.1 AS ORBITAL 129 occ= 0.0000 eig= 2.9196 GROUP= 0
DUMP ORBITAL105.1 AS ORBITAL 130 occ= 0.0000 eig= 2.9253 GROUP= 0
DUMP ORBITAL 52.1 AS ORBITAL 131 occ= 0.0000 eig= 2.9335 GROUP= 0
DUMP ORBITAL280.1 AS ORBITAL 132 occ= 0.0000 eig= 2.9582 GROUP= 0
DUMP ORBITAL 99.1 AS ORBITAL 133 occ= 0.0000 eig= 2.9606 GROUP= 0
DUMP ORBITAL270.1 AS ORBITAL 134 occ= 0.0000 eig= 2.9672 GROUP= 0
DUMP ORBITAL274.1 AS ORBITAL 135 occ= 0.0000 eig= 2.9690 GROUP= 0
DUMP ORBITAL 92.1 AS ORBITAL 136 occ= 0.0000 eig= 2.9709 GROUP= 0
DUMP ORBITAL230.1 AS ORBITAL 137 occ= 0.0000 eig= 2.9741 GROUP= 0
DUMP ORBITAL277.1 AS ORBITAL 138 occ= 0.0000 eig= 2.9875 GROUP= 0
DUMP ORBITAL289.1 AS ORBITAL 139 occ= 0.0000 eig= 3.0045 GROUP= 0
DUMP ORBITAL228.1 AS ORBITAL 140 occ= 0.0000 eig= 3.0057 GROUP= 0
DUMP ORBITAL 56.1 AS ORBITAL 141 occ= 0.0000 eig= 3.0094 GROUP= 0
DUMP ORBITAL222.1 AS ORBITAL 142 occ= 0.0000 eig= 3.0171 GROUP= 0
DUMP ORBITAL 76.1 AS ORBITAL 143 occ= 0.0000 eig= 3.0229 GROUP= 0
DUMP ORBITAL220.1 AS ORBITAL 144 occ= 0.0000 eig= 3.0306 GROUP= 0
DUMP ORBITAL 43.1 AS ORBITAL 145 occ= 0.0000 eig= 3.0394 GROUP= 0
DUMP ORBITAL285.1 AS ORBITAL 146 occ= 0.0000 eig= 3.0550 GROUP= 0
DUMP ORBITAL 27.1 AS ORBITAL 147 occ= 0.0000 eig= 3.0850 GROUP= 0
DUMP ORBITAL238.1 AS ORBITAL 148 occ= 0.0000 eig= 3.0856 GROUP= 0
DUMP ORBITAL106.1 AS ORBITAL 149 occ= 0.0000 eig= 3.0867 GROUP= 0
DUMP ORBITAL102.1 AS ORBITAL 150 occ= 0.0000 eig= 3.1294 GROUP= 0
DUMP ORBITAL 22.1 AS ORBITAL 151 occ= 0.0000 eig= 3.1535 GROUP= 0
DUMP ORBITAL104.1 AS ORBITAL 152 occ= 0.0000 eig= 3.1602 GROUP= 0
DUMP ORBITAL216.1 AS ORBITAL 153 occ= 0.0000 eig= 3.1741 GROUP= 0
DUMP ORBITAL 98.1 AS ORBITAL 154 occ= 0.0000 eig= 3.1762 GROUP= 0
DUMP ORBITAL110.1 AS ORBITAL 155 occ= 0.0000 eig= 3.1850 GROUP= 0
DUMP ORBITAL109.1 AS ORBITAL 156 occ= 0.0000 eig= 3.1921 GROUP= 0
DUMP ORBITAL103.1 AS ORBITAL 157 occ= 0.0000 eig= 3.1923 GROUP= 0
DUMP ORBITAL101.1 AS ORBITAL 158 occ= 0.0000 eig= 3.1926 GROUP= 0
DUMP ORBITAL 47.1 AS ORBITAL 159 occ= 0.0000 eig= 3.2053 GROUP= 0
DUMP ORBITAL225.1 AS ORBITAL 160 occ= 0.0000 eig= 3.2074 GROUP= 0
DUMP ORBITAL 50.1 AS ORBITAL 161 occ= 0.0000 eig= 3.2170 GROUP= 0
DUMP ORBITAL288.1 AS ORBITAL 162 occ= 0.0000 eig= 3.2228 GROUP= 0
DUMP ORBITAL227.1 AS ORBITAL 163 occ= 0.0000 eig= 3.2280 GROUP= 0
DUMP ORBITAL245.1 AS ORBITAL 164 occ= 0.0000 eig= 3.2434 GROUP= 0
DUMP ORBITAL231.1 AS ORBITAL 165 occ= 0.0000 eig= 3.2505 GROUP= 0
DUMP ORBITAL112.1 AS ORBITAL 166 occ= 0.0000 eig= 3.2774 GROUP= 0
DUMP ORBITAL224.1 AS ORBITAL 167 occ= 0.0000 eig= 3.2971 GROUP= 0
DUMP ORBITAL292.1 AS ORBITAL 168 occ= 0.0000 eig= 3.3172 GROUP= 0
DUMP ORBITAL 23.1 AS ORBITAL 169 occ= 0.0000 eig= 3.3190 GROUP= 0
DUMP ORBITAL219.1 AS ORBITAL 170 occ= 0.0000 eig= 3.3516 GROUP= 0
DUMP ORBITAL108.1 AS ORBITAL 171 occ= 0.0000 eig= 3.3541 GROUP= 0
DUMP ORBITAL226.1 AS ORBITAL 172 occ= 0.0000 eig= 3.4012 GROUP= 0
DUMP ORBITAL 42.1 AS ORBITAL 173 occ= 0.0000 eig= 3.4031 GROUP= 0
DUMP ORBITAL293.1 AS ORBITAL 174 occ= 0.0000 eig= 3.4169 GROUP= 0
DUMP ORBITAL217.1 AS ORBITAL 175 occ= 0.0000 eig= 3.4825 GROUP= 0
DUMP ORBITAL 49.1 AS ORBITAL 176 occ= 0.0000 eig= 3.5253 GROUP= 0
DUMP ORBITAL113.1 AS ORBITAL 177 occ= 0.0000 eig= 3.5347 GROUP= 0
DUMP ORBITAL118.1 AS ORBITAL 178 occ= 0.0000 eig= 3.5439 GROUP= 0
DUMP ORBITAL 44.1 AS ORBITAL 179 occ= 0.0000 eig= 3.5473 GROUP= 0
DUMP ORBITAL218.1 AS ORBITAL 180 occ= 0.0000 eig= 3.5807 GROUP= 0
DUMP ORBITAL302.1 AS ORBITAL 181 occ= 0.0000 eig= 3.6021 GROUP= 0
DUMP ORBITAL 34.1 AS ORBITAL 182 occ= 0.0000 eig= 3.6080 GROUP= 0
DUMP ORBITAL291.1 AS ORBITAL 183 occ= 0.0000 eig= 3.6173 GROUP= 0
DUMP ORBITAL 41.1 AS ORBITAL 184 occ= 0.0000 eig= 3.6494 GROUP= 0
DUMP ORBITAL111.1 AS ORBITAL 185 occ= 0.0000 eig= 3.6516 GROUP= 0
DUMP ORBITAL214.1 AS ORBITAL 186 occ= 0.0000 eig= 3.6637 GROUP= 0
DUMP ORBITAL221.1 AS ORBITAL 187 occ= 0.0000 eig= 3.7172 GROUP= 0
DUMP ORBITAL 54.1 AS ORBITAL 188 occ= 0.0000 eig= 3.7198 GROUP= 0
DUMP ORBITAL213.1 AS ORBITAL 189 occ= 0.0000 eig= 3.7414 GROUP= 0
DUMP ORBITAL223.1 AS ORBITAL 190 occ= 0.0000 eig= 3.7676 GROUP= 0
DUMP ORBITAL114.1 AS ORBITAL 191 occ= 0.0000 eig= 3.7704 GROUP= 0
DUMP ORBITAL207.1 AS ORBITAL 192 occ= 0.0000 eig= 3.7883 GROUP= 0
DUMP ORBITAL117.1 AS ORBITAL 193 occ= 0.0000 eig= 3.8875 GROUP= 0
DUMP ORBITAL215.1 AS ORBITAL 194 occ= 0.0000 eig= 3.9016 GROUP= 0
DUMP ORBITAL120.1 AS ORBITAL 195 occ= 0.0000 eig= 3.9218 GROUP= 0
DUMP ORBITAL 40.1 AS ORBITAL 196 occ= 0.0000 eig= 3.9330 GROUP= 0
DUMP ORBITAL211.1 AS ORBITAL 197 occ= 0.0000 eig= 3.9370 GROUP= 0
DUMP ORBITAL 37.1 AS ORBITAL 198 occ= 0.0000 eig= 3.9625 GROUP= 0
DUMP ORBITAL 33.1 AS ORBITAL 199 occ= 0.0000 eig= 3.9702 GROUP= 0
DUMP ORBITAL208.1 AS ORBITAL 200 occ= 0.0000 eig= 3.9993 GROUP= 0
DUMP ORBITAL210.1 AS ORBITAL 201 occ= 0.0000 eig= 4.0020 GROUP= 0
DUMP ORBITAL121.1 AS ORBITAL 202 occ= 0.0000 eig= 4.0630 GROUP= 0
DUMP ORBITAL287.1 AS ORBITAL 203 occ= 0.0000 eig= 4.0776 GROUP= 0
DUMP ORBITAL 20.1 AS ORBITAL 204 occ= 0.0000 eig= 4.0981 GROUP= 0
DUMP ORBITAL122.1 AS ORBITAL 205 occ= 0.0000 eig= 4.1144 GROUP= 0
DUMP ORBITAL209.1 AS ORBITAL 206 occ= 0.0000 eig= 4.1218 GROUP= 0
DUMP ORBITAL115.1 AS ORBITAL 207 occ= 0.0000 eig= 4.1230 GROUP= 0
DUMP ORBITAL212.1 AS ORBITAL 208 occ= 0.0000 eig= 4.1365 GROUP= 0
DUMP ORBITAL127.1 AS ORBITAL 209 occ= 0.0000 eig= 4.1852 GROUP= 0
DUMP ORBITAL 24.1 AS ORBITAL 210 occ= 0.0000 eig= 4.2735 GROUP= 0
DUMP ORBITAL119.1 AS ORBITAL 211 occ= 0.0000 eig= 4.3106 GROUP= 0
DUMP ORBITAL116.1 AS ORBITAL 212 occ= 0.0000 eig= 4.3535 GROUP= 0
DUMP ORBITAL205.1 AS ORBITAL 213 occ= 0.0000 eig= 4.3884 GROUP= 0
DUMP ORBITAL125.1 AS ORBITAL 214 occ= 0.0000 eig= 4.5061 GROUP= 0
DUMP ORBITAL124.1 AS ORBITAL 215 occ= 0.0000 eig= 4.5792 GROUP= 0
DUMP ORBITAL131.1 AS ORBITAL 216 occ= 0.0000 eig= 4.6407 GROUP= 0
DUMP ORBITAL204.1 AS ORBITAL 217 occ= 0.0000 eig= 4.6429 GROUP= 0
DUMP ORBITAL 45.1 AS ORBITAL 218 occ= 0.0000 eig= 4.6885 GROUP= 0
DUMP ORBITAL200.1 AS ORBITAL 219 occ= 0.0000 eig= 4.7021 GROUP= 0
DUMP ORBITAL126.1 AS ORBITAL 220 occ= 0.0000 eig= 4.7494 GROUP= 0
DUMP ORBITAL206.1 AS ORBITAL 221 occ= 0.0000 eig= 4.8242 GROUP= 0
DUMP ORBITAL 35.1 AS ORBITAL 222 occ= 0.0000 eig= 4.8276 GROUP= 0
DUMP ORBITAL123.1 AS ORBITAL 223 occ= 0.0000 eig= 4.8367 GROUP= 0
DUMP ORBITAL129.1 AS ORBITAL 224 occ= 0.0000 eig= 4.8554 GROUP= 0
DUMP ORBITAL197.1 AS ORBITAL 225 occ= 0.0000 eig= 4.9258 GROUP= 0
DUMP ORBITAL130.1 AS ORBITAL 226 occ= 0.0000 eig= 4.9935 GROUP= 0
DUMP ORBITAL199.1 AS ORBITAL 227 occ= 0.0000 eig= 5.0288 GROUP= 0
DUMP ORBITAL196.1 AS ORBITAL 228 occ= 0.0000 eig= 5.0810 GROUP= 0
DUMP ORBITAL132.1 AS ORBITAL 229 occ= 0.0000 eig= 5.1131 GROUP= 0
DUMP ORBITAL202.1 AS ORBITAL 230 occ= 0.0000 eig= 5.1175 GROUP= 0
DUMP ORBITAL128.1 AS ORBITAL 231 occ= 0.0000 eig= 5.1235 GROUP= 0
DUMP ORBITAL192.1 AS ORBITAL 232 occ= 0.0000 eig= 5.2297 GROUP= 0
DUMP ORBITAL134.1 AS ORBITAL 233 occ= 0.0000 eig= 5.2319 GROUP= 0
DUMP ORBITAL203.1 AS ORBITAL 234 occ= 0.0000 eig= 5.2323 GROUP= 0
DUMP ORBITAL137.1 AS ORBITAL 235 occ= 0.0000 eig= 5.2514 GROUP= 0
DUMP ORBITAL194.1 AS ORBITAL 236 occ= 0.0000 eig= 5.2553 GROUP= 0
DUMP ORBITAL195.1 AS ORBITAL 237 occ= 0.0000 eig= 5.2892 GROUP= 0
DUMP ORBITAL198.1 AS ORBITAL 238 occ= 0.0000 eig= 5.2896 GROUP= 0
DUMP ORBITAL135.1 AS ORBITAL 239 occ= 0.0000 eig= 5.3242 GROUP= 0
DUMP ORBITAL138.1 AS ORBITAL 240 occ= 0.0000 eig= 5.3258 GROUP= 0
DUMP ORBITAL133.1 AS ORBITAL 241 occ= 0.0000 eig= 5.4034 GROUP= 0
DUMP ORBITAL136.1 AS ORBITAL 242 occ= 0.0000 eig= 5.4128 GROUP= 0
DUMP ORBITAL201.1 AS ORBITAL 243 occ= 0.0000 eig= 5.4157 GROUP= 0
DUMP ORBITAL193.1 AS ORBITAL 244 occ= 0.0000 eig= 5.4403 GROUP= 0
DUMP ORBITAL191.1 AS ORBITAL 245 occ= 0.0000 eig= 5.4408 GROUP= 0
DUMP ORBITAL147.1 AS ORBITAL 246 occ= 0.0000 eig= 5.4899 GROUP= 0
DUMP ORBITAL145.1 AS ORBITAL 247 occ= 0.0000 eig= 5.5068 GROUP= 0
DUMP ORBITAL146.1 AS ORBITAL 248 occ= 0.0000 eig= 5.5796 GROUP= 0
DUMP ORBITAL182.1 AS ORBITAL 249 occ= 0.0000 eig= 5.5919 GROUP= 0
DUMP ORBITAL188.1 AS ORBITAL 250 occ= 0.0000 eig= 5.5993 GROUP= 0
DUMP ORBITAL 21.1 AS ORBITAL 251 occ= 0.0000 eig= 5.6288 GROUP= 0
DUMP ORBITAL144.1 AS ORBITAL 252 occ= 0.0000 eig= 5.6576 GROUP= 0
DUMP ORBITAL140.1 AS ORBITAL 253 occ= 0.0000 eig= 5.6762 GROUP= 0
DUMP ORBITAL190.1 AS ORBITAL 254 occ= 0.0000 eig= 5.7907 GROUP= 0
DUMP ORBITAL143.1 AS ORBITAL 255 occ= 0.0000 eig= 5.8234 GROUP= 0
DUMP ORBITAL141.1 AS ORBITAL 256 occ= 0.0000 eig= 5.8482 GROUP= 0
DUMP ORBITAL183.1 AS ORBITAL 257 occ= 0.0000 eig= 5.8776 GROUP= 0
DUMP ORBITAL149.1 AS ORBITAL 258 occ= 0.0000 eig= 5.9064 GROUP= 0
DUMP ORBITAL189.1 AS ORBITAL 259 occ= 0.0000 eig= 5.9936 GROUP= 0
DUMP ORBITAL139.1 AS ORBITAL 260 occ= 0.0000 eig= 6.0147 GROUP= 0
DUMP ORBITAL175.1 AS ORBITAL 261 occ= 0.0000 eig= 6.0292 GROUP= 0
DUMP ORBITAL187.1 AS ORBITAL 262 occ= 0.0000 eig= 6.0828 GROUP= 0
DUMP ORBITAL179.1 AS ORBITAL 263 occ= 0.0000 eig= 6.0845 GROUP= 0
DUMP ORBITAL173.1 AS ORBITAL 264 occ= 0.0000 eig= 6.1103 GROUP= 0
DUMP ORBITAL176.1 AS ORBITAL 265 occ= 0.0000 eig= 6.1627 GROUP= 0
DUMP ORBITAL186.1 AS ORBITAL 266 occ= 0.0000 eig= 6.1878 GROUP= 0
DUMP ORBITAL 36.1 AS ORBITAL 267 occ= 0.0000 eig= 6.2163 GROUP= 0
DUMP ORBITAL159.1 AS ORBITAL 268 occ= 0.0000 eig= 6.2323 GROUP= 0
DUMP ORBITAL150.1 AS ORBITAL 269 occ= 0.0000 eig= 6.2508 GROUP= 0
DUMP ORBITAL172.1 AS ORBITAL 270 occ= 0.0000 eig= 6.3041 GROUP= 0
DUMP ORBITAL184.1 AS ORBITAL 271 occ= 0.0000 eig= 6.3063 GROUP= 0
DUMP ORBITAL148.1 AS ORBITAL 272 occ= 0.0000 eig= 6.3088 GROUP= 0
DUMP ORBITAL151.1 AS ORBITAL 273 occ= 0.0000 eig= 6.3211 GROUP= 0
DUMP ORBITAL181.1 AS ORBITAL 274 occ= 0.0000 eig= 6.3335 GROUP= 0
DUMP ORBITAL155.1 AS ORBITAL 275 occ= 0.0000 eig= 6.3914 GROUP= 0
DUMP ORBITAL180.1 AS ORBITAL 276 occ= 0.0000 eig= 6.3921 GROUP= 0
DUMP ORBITAL152.1 AS ORBITAL 277 occ= 0.0000 eig= 6.3929 GROUP= 0
DUMP ORBITAL156.1 AS ORBITAL 278 occ= 0.0000 eig= 6.4101 GROUP= 0
DUMP ORBITAL185.1 AS ORBITAL 279 occ= 0.0000 eig= 6.4203 GROUP= 0
DUMP ORBITAL166.1 AS ORBITAL 280 occ= 0.0000 eig= 6.4329 GROUP= 0
DUMP ORBITAL 25.1 AS ORBITAL 281 occ= 0.0000 eig= 6.4488 GROUP= 0
DUMP ORBITAL153.1 AS ORBITAL 282 occ= 0.0000 eig= 6.4641 GROUP= 0
DUMP ORBITAL170.1 AS ORBITAL 283 occ= 0.0000 eig= 6.4712 GROUP= 0
DUMP ORBITAL160.1 AS ORBITAL 284 occ= 0.0000 eig= 6.4874 GROUP= 0
DUMP ORBITAL142.1 AS ORBITAL 285 occ= 0.0000 eig= 6.5042 GROUP= 0
DUMP ORBITAL158.1 AS ORBITAL 286 occ= 0.0000 eig= 6.5508 GROUP= 0
DUMP ORBITAL177.1 AS ORBITAL 287 occ= 0.0000 eig= 6.5703 GROUP= 0
DUMP ORBITAL171.1 AS ORBITAL 288 occ= 0.0000 eig= 6.5917 GROUP= 0
DUMP ORBITAL174.1 AS ORBITAL 289 occ= 0.0000 eig= 6.5940 GROUP= 0
DUMP ORBITAL157.1 AS ORBITAL 290 occ= 0.0000 eig= 6.6098 GROUP= 0
DUMP ORBITAL168.1 AS ORBITAL 291 occ= 0.0000 eig= 6.6519 GROUP= 0
DUMP ORBITAL178.1 AS ORBITAL 292 occ= 0.0000 eig= 6.6572 GROUP= 0
DUMP ORBITAL161.1 AS ORBITAL 293 occ= 0.0000 eig= 6.6671 GROUP= 0
DUMP ORBITAL169.1 AS ORBITAL 294 occ= 0.0000 eig= 6.8386 GROUP= 0
DUMP ORBITAL299.1 AS ORBITAL 295 occ= 0.0000 eig= 6.8837 GROUP= 0
DUMP ORBITAL164.1 AS ORBITAL 296 occ= 0.0000 eig= 6.9012 GROUP= 0
DUMP ORBITAL162.1 AS ORBITAL 297 occ= 0.0000 eig= 6.9152 GROUP= 0
DUMP ORBITAL154.1 AS ORBITAL 298 occ= 0.0000 eig= 6.9270 GROUP= 0
DUMP ORBITAL165.1 AS ORBITAL 299 occ= 0.0000 eig= 7.2745 GROUP= 0
DUMP ORBITAL163.1 AS ORBITAL 300 occ= 0.0000 eig= 7.3831 GROUP= 0
DUMP ORBITAL167.1 AS ORBITAL 301 occ= 0.0000 eig= 7.6173 GROUP= 0
DUMP ORBITAL 38.1 AS ORBITAL 302 occ= 0.0000 eig= 8.6252 GROUP= 0
Total charge: 25.000000
**********************************************************************************************************************************
1PROGRAM * POP (Mulliken population analysis)
Density matrix read from record 2200.2 Type=UHF/SPIN (state 1.1)
Population analysis by basis function type
Unique atom s p d f g Total Charge
1 S 0.05465 0.99962 0.00418 0.00068 -0.00004 1.05909 +14.94091
2 C -0.02977 -0.07389 -0.01373 0.00077 0.00046 -0.11617 + 6.11617
3 H 0.01174 -0.00134 -0.00008 0.00002 0.00000 0.01035 + 0.98965
4 H 0.03421 0.00284 -0.00012 -0.00014 0.00000 0.03679 + 0.96321
5 H 0.01137 -0.00139 -0.00007 0.00003 0.00000 0.00993 + 0.99007
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 4932.61 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 3 4.04 700 1000 2200
GEOM BASIS UHF
PROGRAMS * TOTAL POP UHF INT
CPU TIMES * 931.28 0.01 625.89 304.81
REAL TIME * 1478.09 SEC
DISK USED * 18.06 GB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 13+ 12- SPACE SYMMETRY=1 SPIN SYMMETRY=Doublet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)
Molecular orbitals read from record 2200.2 Type=UHF/NATURAL (state 1.1)
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -437.15316779 425.646852 -0.375809 0.505038 0.241995 0
2 0.000D+00 0.373D-04 -437.15321137 425.599086 -0.375757 0.505025 0.241998 1
3 0.909D-04 0.115D-04 -437.15321655 425.603389 -0.377096 0.506483 0.242616 2
4 0.308D-04 0.331D-05 -437.15321710 425.602809 -0.377264 0.506760 0.242760 3
5 0.113D-04 0.114D-05 -437.15321717 425.603768 -0.377388 0.506927 0.242840 4
6 0.443D-05 0.880D-06 -437.15321718 425.604024 -0.377374 0.506927 0.242844 0
Final alpha occupancy: 13
Final beta occupancy: 12
!RHF STATE 1.1 ENERGY -437.153217180347
Nuclear energy 48.14276689
One-electron energy -698.09799604
Two-electron energy 212.80201198
Virial quotient -1.00019193
!RHF STATE 1.1 DIPOLE MOMENT -0.37737378 0.50692719 0.24284435
Dipole moment /Debye -0.95912564 1.28839600 0.61720835
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 4932.61 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 4 6.27 700 1000 2200 2100
GEOM BASIS UHF RHF
PROGRAMS * TOTAL RHF POP UHF INT
CPU TIMES * 1249.03 317.75 0.01 625.89 304.81
REAL TIME * 2249.31 SEC
DISK USED * 18.06 GB
**********************************************************************************************************************************
1PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 6 ( 6 )
Number of closed-shell orbitals: 6 ( 6 )
Number of active orbitals: 1 ( 1 )
Number of external orbitals: 289 ( 289 )
Number of N-1 electron functions: 13
Number of N-2 electron functions: 78
Number of singly external CSFs: 3770
Number of doubly external CSFs: 5052960
Total number of CSFs: 5056730
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Reference energy: -437.15321718
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.14252240 -0.37494432 -437.52816150 -0.37494432 -0.01048509 0.13D-02 0.29D-02 0 0 567.77
2 1.15297513 -0.38417550 -437.53739268 -0.00923117 -0.00108663 0.83D-04 0.38D-03 0 0 914.38
3 1.15680082 -0.38654899 -437.53976617 -0.00237350 -0.00018848 0.52D-04 0.59D-04 1 1 1261.05
4 1.15951058 -0.38806751 -437.54128469 -0.00151852 -0.00001689 0.27D-05 0.65D-05 2 2 1607.79
5 1.15996634 -0.38817089 -437.54138807 -0.00010338 -0.00000296 0.29D-05 0.44D-06 3 3 1954.52
6 1.16014413 -0.38817294 -437.54139012 -0.00000205 -0.00000029 0.25D-06 0.50D-07 4 4 2301.27
7 1.16019705 -0.38818286 -437.54140004 -0.00000992 -0.00000005 0.55D-07 0.75D-08 5 5 2648.18
8 1.16021928 -0.38818527 -437.54140245 -0.00000242 0.00000000 0.28D-08 0.99D-09 6 6 2995.27
9 1.16022319 -0.38818543 -437.54140261 -0.00000016 0.00000000 0.34D-09 0.16D-09 6 1 3342.35
10 1.16022438 -0.38818528 -437.54140246 0.00000015 0.00000000 0.28D-10 0.11D-10 6 2 3689.33
Norm of t1 vector: 0.00618531 S-energy: -0.00378007 T1 diagnostic: 0.01092009
D1 diagnostic: 0.02452796
Norm of t2 vector: 0.15403907 P-energy: -0.38440520
Alpha-Beta: -0.31315080
Alpha-Alpha: -0.04167141
Beta-Beta: -0.02958299
Spin contamination <S**2-Sz**2-Sz> 0.00169151
RESULTS
=======
!RHF-UCCSD STATE 1.1 ENERGY -437.541402457639
!RHF-UCCSD[T] ENERGY -437.558288985118 (Triples contribution -0.01688653)
!RHF-UCCSD-T ENERGY -437.557912587790 (Triples contribution -0.01651013)
Reference energy -437.153217180349
Correlation energy -0.404811981998
RHF-UCCSD(T) triples contribution -0.016626704709
!RHF-UCCSD(T) STATE 1.1 ENERGY -437.558029162348
Program statistics:
Available memory in ccsd: 349999900
Min. memory needed in ccsd: 16069090
Max. memory used in ccsd: 22015028
Max. memory used in cckext: 15910977 (10 integral passes)
Max. memory used in cckint: 116819931 ( 1 integral passes)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 4932.61 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 4 6.27 700 1000 2200 2100
GEOM BASIS UHF RHF
PROGRAMS * TOTAL UCCSD(T) RHF POP UHF INT
CPU TIMES * 9010.46 7761.42 317.75 0.01 625.89 304.81
REAL TIME * 10358.43 SEC
DISK USED * 18.06 GB
**********************************************************************************************************************************
UCCSD(T) RHF-SCF UHF-SCF
-437.55802916 -437.15321718 -437.15912605
**********************************************************************************************************************************
Variable memory released
More information about the Molpro-user
mailing list