EXCESSIVE GRADIENT IN CI
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behnam nikoobakht
Dec 19, 2021, 3:52:11 PM12/19/21
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Dear Molpro experts,
I faced an error (EXCESSIVE GRADIENT IN CI) in the MULTI stage of my calculation. Any help would be appreciated.
Best regards,
Behnam
Primary working directories : /scratch/behnam/molpro/174515/molpro.wg49oXXhuD
Secondary working directories : /scratch/behnam/molpro/174515/molpro.wg49oXXhuD
Wavefunction directory : /home/behnam/wfu/
Main file repository : /scratch/behnam/molpro/174515/molpro.wg49oXXhuD/
id : tcheid
Nodes nprocs
node15.service 8
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=sf
Variables initialized (934), CPU time= 0.01 sec
***,CH2OO
gprint,basis
basis=aug-cc-pVDZ
symmetry, nosym
geometry={
angstrom
c
c 1 cc2
c 2 cc3 1 ccc3
o 3 oc4 2 occ4 1 dih4
o 4 oo5 3 ooc5 2 dih5
c 3 cc6 2 ccc6 1 dih6
h 1 hc7 2 hcc7 3 dih7
h 1 hc8 2 hcc8 3 dih8
h 2 hc9 3 hcc9 6 dih9
h 6 hc10 3 hcc10 2 dih10
h 6 hc11 3 hcc11 2 dih11
h 6 hc12 3 hcc12 2 dih12
}
cc2=1.340143
cc3=1.436321
ccc3=124.945
oc4=1.292537
occ4=113.765
dih4=180.000
oo5=1.795645
ooc5=117.606
dih5=180.000
cc6=1.471119
ccc6=128.152
dih6=0.000
hc7=1.079278
hcc7=122.336
dih7=0.000
hc8=1.078730
hcc8=120.540
dih8=180.000
hc9=1.082018
hcc9=114.811
dih9=180.000
hc10=1.083534
hcc10=112.129
dih10=0.000
hc11=1.091503
hcc11=108.689
dih11=123.062
hc12=1.091503
hcc12=108.689
dih12=-123.062
!
hf
wf,46,1,0
orbprint,50
{multi;occ,27
closed,17
wf,46,1,0;pspace,1;state,6
natorb,ci,print;
thresh,0.03
orbprint,20}
{rs2c,shift=0.5
wf,46,1,0
state,7,1,2,3,4,5,6,7
maxiter,10000,10000}
Commands initialized (763), CPU time= 0.01 sec, 617 directives.
Default parameters read. Elapsed time= 0.08 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2019.2 linked Oct 25 2019 22:50:27
**********************************************************************************************************************************
LABEL * CH2OO
64 bit mpp version DATE: 19-Dec-21 TIME: 19:13:18
**********************************************************************************************************************************
SHA1: 8dbd9ae1082e4ce945b0f27595c9eb2d4aa09004
**********************************************************************************************************************************
Variable memory set to 9000000000 words, buffer space
SETTING BASIS = AUG-CC-PVDZ
ZSYMEL=NOSYM
SETTING CC2 = 1.34014300
SETTING CC3 = 1.43632100
SETTING CCC3 = 124.94500000
SETTING OC4 = 1.29253700
SETTING OCC4 = 113.76500000
SETTING DIH4 = 180.00000000
SETTING OO5 = 1.79564500
SETTING OOC5 = 117.60600000
SETTING DIH5 = 180.00000000
SETTING CC6 = 1.47111900
SETTING CCC6 = 128.15200000
SETTING DIH6 = 0.00000000D+00
SETTING HC7 = 1.07927800
SETTING HCC7 = 122.33600000
SETTING DIH7 = 0.00000000D+00
SETTING HC8 = 1.07873000
SETTING HCC8 = 120.54000000
SETTING DIH8 = 180.00000000
SETTING HC9 = 1.08201800
SETTING HCC9 = 114.81100000
SETTING DIH9 = 180.00000000
SETTING HC10 = 1.08353400
SETTING HCC10 = 112.12900000
SETTING DIH10 = 0.00000000D+00
SETTING HC11 = 1.09150300
SETTING HCC11 = 108.68900000
SETTING DIH11 = 123.06200000
SETTING HC12 = 1.09150300
SETTING HCC12 = 108.68900000
SETTING DIH12 = -123.06200000
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S aug-cc-pVDZ selected for orbital group 1
Library entry C P aug-cc-pVDZ selected for orbital group 1
Library entry C D aug-cc-pVDZ selected for orbital group 1
Library entry O S aug-cc-pVDZ selected for orbital group 2
Library entry O P aug-cc-pVDZ selected for orbital group 2
Library entry O D aug-cc-pVDZ selected for orbital group 2
Library entry H S aug-cc-pVDZ selected for orbital group 4
Library entry H P aug-cc-pVDZ selected for orbital group 4
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Asymmetric top
Rotational constants: 1.6978423 2.0726800 8.8884134 GHz (calculated with average atomic masses)
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.022290187 -4.892500462
2 C 6.00 0.000000000 -1.183151841 -2.665286470
3 C 6.00 0.000000000 0.033504511 -0.238989211
4 O 8.00 -0.000000000 -1.523551889 1.642919818
5 O 8.00 0.000000000 -0.209134792 4.771280140
6 C 6.00 0.000000000 2.757506337 0.316241197
7 H 1.00 0.000000000 2.057077238 -5.031656444
8 H 1.00 0.000000000 -1.028723317 -6.639174513
9 H 1.00 0.000000000 -3.226837718 -2.600336988
10 H 1.00 0.000000000 3.892100760 -1.388249818
11 H 1.00 -1.637511150 3.192234177 1.492701932
12 H 1.00 1.637511150 3.192234177 1.492701932
Bond lengths in Bohr (Angstrom)
1-2 2.532503238 1-7 2.039539832 1-8 2.038504262 2-3 2.714253317 2-9 2.044717682
( 1.340143000) ( 1.079278000) ( 1.078730000) ( 1.436321000) ( 1.082018000)
3- 4 2.442540936 3- 6 2.780012007 4- 5 3.393277267 6-10 2.047582507 6-11 2.062641734
( 1.292537000) ( 1.471119000) ( 1.795645000) ( 1.083534000) ( 1.091503000)
6-12 2.062641734
( 1.091503000)
Bond angles
1-2-3 124.94500000 1-2-9 120.24400000 2-1-7 122.33600000 2-1-8 120.54000000
2-3-4 113.76500000 2-3-6 128.15200000 3-2-9 114.81100000 3-4-5 117.60600000
3- 6-10 112.12900000 3- 6-11 108.68900000 3- 6-12 108.68900000 4- 3- 6 118.08300000
7- 1- 8 117.12400000 10- 6-11 110.97799145 10- 6-12 110.97799145 11- 6-12 105.10112350
BASIS DATA
Nr Sym Nuc Type Exponents Contraction coefficients
1.1 A 1 1s 6665.000000 0.000692 -0.000146 0.000000
2.1 A 1000.000000 0.005329 -0.001154 0.000000
3.1 A 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
4.1 A 1 1s 0.046900 1.000000
5.1 A 1 2px 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
6.1 A 1 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
7.1 A 1 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
8.1 A 1 2px 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
9.1 A 1 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
10.1 A 1 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
11.1 A 1 2px 0.040410 1.000000
12.1 A 1 2py 0.040410 1.000000
13.1 A 1 2pz 0.040410 1.000000
14.1 A 1 3d0 0.550000 1.000000
15.1 A 1 3d2- 0.550000 1.000000
16.1 A 1 3d1+ 0.550000 1.000000
17.1 A 1 3d2+ 0.550000 1.000000
18.1 A 1 3d1- 0.550000 1.000000
19.1 A 1 3d0 0.151000 1.000000
20.1 A 1 3d2- 0.151000 1.000000
21.1 A 1 3d1+ 0.151000 1.000000
22.1 A 1 3d2+ 0.151000 1.000000
23.1 A 1 3d1- 0.151000 1.000000
24.1 A 2 1s 6665.000000 0.000692 -0.000146 0.000000
25.1 A 1000.000000 0.005329 -0.001154 0.000000
26.1 A 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
27.1 A 2 1s 0.046900 1.000000
28.1 A 2 2px 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
29.1 A 2 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
30.1 A 2 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
31.1 A 2 2px 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
32.1 A 2 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
33.1 A 2 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
34.1 A 2 2px 0.040410 1.000000
35.1 A 2 2py 0.040410 1.000000
36.1 A 2 2pz 0.040410 1.000000
37.1 A 2 3d0 0.550000 1.000000
38.1 A 2 3d2- 0.550000 1.000000
39.1 A 2 3d1+ 0.550000 1.000000
40.1 A 2 3d2+ 0.550000 1.000000
41.1 A 2 3d1- 0.550000 1.000000
42.1 A 2 3d0 0.151000 1.000000
43.1 A 2 3d2- 0.151000 1.000000
44.1 A 2 3d1+ 0.151000 1.000000
45.1 A 2 3d2+ 0.151000 1.000000
46.1 A 2 3d1- 0.151000 1.000000
47.1 A 3 1s 6665.000000 0.000692 -0.000146 0.000000
48.1 A 1000.000000 0.005329 -0.001154 0.000000
49.1 A 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
50.1 A 3 1s 0.046900 1.000000
51.1 A 3 2px 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
52.1 A 3 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
53.1 A 3 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
54.1 A 3 2px 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
55.1 A 3 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
56.1 A 3 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
57.1 A 3 2px 0.040410 1.000000
58.1 A 3 2py 0.040410 1.000000
59.1 A 3 2pz 0.040410 1.000000
60.1 A 3 3d0 0.550000 1.000000
61.1 A 3 3d2- 0.550000 1.000000
62.1 A 3 3d1+ 0.550000 1.000000
63.1 A 3 3d2+ 0.550000 1.000000
64.1 A 3 3d1- 0.550000 1.000000
65.1 A 3 3d0 0.151000 1.000000
66.1 A 3 3d2- 0.151000 1.000000
67.1 A 3 3d1+ 0.151000 1.000000
68.1 A 3 3d2+ 0.151000 1.000000
69.1 A 3 3d1- 0.151000 1.000000
70.1 A 4 1s 11720.000000 0.000710 -0.000160 0.000000
71.1 A 1759.000000 0.005470 -0.001263 0.000000
72.1 A 400.800000 0.027837 -0.006267 0.000000
113.700000 0.104800 -0.025716 0.000000
37.030000 0.283062 -0.070924 0.000000
13.270000 0.448719 -0.165411 0.000000
5.025000 0.270952 -0.116955 0.000000
1.013000 0.015458 0.557368 0.000000
0.302300 -0.002585 0.572759 1.000000
73.1 A 4 1s 0.078960 1.000000
74.1 A 4 2px 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
75.1 A 4 2py 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
76.1 A 4 2pz 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
77.1 A 4 2px 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
78.1 A 4 2py 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
79.1 A 4 2pz 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
80.1 A 4 2px 0.068560 1.000000
81.1 A 4 2py 0.068560 1.000000
82.1 A 4 2pz 0.068560 1.000000
83.1 A 4 3d0 1.185000 1.000000
84.1 A 4 3d2- 1.185000 1.000000
85.1 A 4 3d1+ 1.185000 1.000000
86.1 A 4 3d2+ 1.185000 1.000000
87.1 A 4 3d1- 1.185000 1.000000
88.1 A 4 3d0 0.332000 1.000000
89.1 A 4 3d2- 0.332000 1.000000
90.1 A 4 3d1+ 0.332000 1.000000
91.1 A 4 3d2+ 0.332000 1.000000
92.1 A 4 3d1- 0.332000 1.000000
93.1 A 5 1s 11720.000000 0.000710 -0.000160 0.000000
94.1 A 1759.000000 0.005470 -0.001263 0.000000
95.1 A 400.800000 0.027837 -0.006267 0.000000
113.700000 0.104800 -0.025716 0.000000
37.030000 0.283062 -0.070924 0.000000
13.270000 0.448719 -0.165411 0.000000
5.025000 0.270952 -0.116955 0.000000
1.013000 0.015458 0.557368 0.000000
0.302300 -0.002585 0.572759 1.000000
96.1 A 5 1s 0.078960 1.000000
97.1 A 5 2px 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
98.1 A 5 2py 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
99.1 A 5 2pz 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
100.1 A 5 2px 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
101.1 A 5 2py 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
102.1 A 5 2pz 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
103.1 A 5 2px 0.068560 1.000000
104.1 A 5 2py 0.068560 1.000000
105.1 A 5 2pz 0.068560 1.000000
106.1 A 5 3d0 1.185000 1.000000
107.1 A 5 3d2- 1.185000 1.000000
108.1 A 5 3d1+ 1.185000 1.000000
109.1 A 5 3d2+ 1.185000 1.000000
110.1 A 5 3d1- 1.185000 1.000000
111.1 A 5 3d0 0.332000 1.000000
112.1 A 5 3d2- 0.332000 1.000000
113.1 A 5 3d1+ 0.332000 1.000000
114.1 A 5 3d2+ 0.332000 1.000000
115.1 A 5 3d1- 0.332000 1.000000
116.1 A 6 1s 6665.000000 0.000692 -0.000146 0.000000
117.1 A 1000.000000 0.005329 -0.001154 0.000000
118.1 A 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
119.1 A 6 1s 0.046900 1.000000
120.1 A 6 2px 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
121.1 A 6 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
122.1 A 6 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
123.1 A 6 2px 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
124.1 A 6 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
125.1 A 6 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
126.1 A 6 2px 0.040410 1.000000
127.1 A 6 2py 0.040410 1.000000
128.1 A 6 2pz 0.040410 1.000000
129.1 A 6 3d0 0.550000 1.000000
130.1 A 6 3d2- 0.550000 1.000000
131.1 A 6 3d1+ 0.550000 1.000000
132.1 A 6 3d2+ 0.550000 1.000000
133.1 A 6 3d1- 0.550000 1.000000
134.1 A 6 3d0 0.151000 1.000000
135.1 A 6 3d2- 0.151000 1.000000
136.1 A 6 3d1+ 0.151000 1.000000
137.1 A 6 3d2+ 0.151000 1.000000
138.1 A 6 3d1- 0.151000 1.000000
139.1 A 7 1s 13.010000 0.019685 0.000000
140.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
141.1 A 7 1s 0.029740 1.000000
142.1 A 7 2px 0.727000 1.000000
143.1 A 7 2py 0.727000 1.000000
144.1 A 7 2pz 0.727000 1.000000
145.1 A 7 2px 0.141000 1.000000
146.1 A 7 2py 0.141000 1.000000
147.1 A 7 2pz 0.141000 1.000000
148.1 A 8 1s 13.010000 0.019685 0.000000
149.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
150.1 A 8 1s 0.029740 1.000000
151.1 A 8 2px 0.727000 1.000000
152.1 A 8 2py 0.727000 1.000000
153.1 A 8 2pz 0.727000 1.000000
154.1 A 8 2px 0.141000 1.000000
155.1 A 8 2py 0.141000 1.000000
156.1 A 8 2pz 0.141000 1.000000
157.1 A 9 1s 13.010000 0.019685 0.000000
158.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
159.1 A 9 1s 0.029740 1.000000
160.1 A 9 2px 0.727000 1.000000
161.1 A 9 2py 0.727000 1.000000
162.1 A 9 2pz 0.727000 1.000000
163.1 A 9 2px 0.141000 1.000000
164.1 A 9 2py 0.141000 1.000000
165.1 A 9 2pz 0.141000 1.000000
166.1 A 10 1s 13.010000 0.019685 0.000000
167.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
168.1 A 10 1s 0.029740 1.000000
169.1 A 10 2px 0.727000 1.000000
170.1 A 10 2py 0.727000 1.000000
171.1 A 10 2pz 0.727000 1.000000
172.1 A 10 2px 0.141000 1.000000
173.1 A 10 2py 0.141000 1.000000
174.1 A 10 2pz 0.141000 1.000000
175.1 A 11 1s 13.010000 0.019685 0.000000
176.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
177.1 A 11 1s 0.029740 1.000000
178.1 A 11 2px 0.727000 1.000000
179.1 A 11 2py 0.727000 1.000000
180.1 A 11 2pz 0.727000 1.000000
181.1 A 11 2px 0.141000 1.000000
182.1 A 11 2py 0.141000 1.000000
183.1 A 11 2pz 0.141000 1.000000
184.1 A 12 1s 13.010000 0.019685 0.000000
185.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
186.1 A 12 1s 0.029740 1.000000
187.1 A 12 2px 0.727000 1.000000
188.1 A 12 2py 0.727000 1.000000
189.1 A 12 2pz 0.727000 1.000000
190.1 A 12 2px 0.141000 1.000000
191.1 A 12 2py 0.141000 1.000000
192.1 A 12 2pz 0.141000 1.000000
NUCLEAR CHARGE: 46
NUMBER OF PRIMITIVE AOS: 288
NUMBER OF SYMMETRY AOS: 276
NUMBER OF CONTRACTIONS: 192 ( 192A )
NUMBER OF CORE ORBITALS: 6 ( 6A )
NUMBER OF VALENCE ORBITALS: 30 ( 30A )
NUCLEAR REPULSION ENERGY 215.64886888
Eigenvalues of metric
1 0.171E-04 0.242E-04 0.383E-04 0.725E-04 0.778E-04 0.124E-03 0.195E-03 0.280E-03
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
614.990 MB (compressed) written to integral file ( 40.2%)
Node minimum: 73.400 MB, node maximum: 79.692 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 21464688. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15992000 RECORD LENGTH: 524288
Memory used in sort: 16.55 MW
SORT1 READ 191331415. AND WROTE 14140470. INTEGRALS IN 42 RECORDS. CPU TIME: 2.00 SEC, REAL TIME: 2.09 SEC
SORT2 READ 112857291. AND WROTE 171652656. INTEGRALS IN 2304 RECORDS. CPU TIME: 0.27 SEC, REAL TIME: 0.33 SEC
Node minimum: 21448476. Node maximum: 21464688. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 31.52 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 4.01 3.91
REAL TIME * 6.64 SEC
DISK USED * 32.01 MB (local), 2.22 GB (total)
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
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 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 36
Molecular orbital dump at record 2100.2
Initial occupancy: 23
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -304.31367174 642.230470 0.00000 0.77599 -5.16754 0 start
2 0.000D+00 0.595D-02 -304.40518696 645.849671 0.00000 1.30361 -2.52038 1 diag
3 0.141D-01 0.555D-02 -304.51145699 644.363826 0.00000 0.90222 -3.04573 2 diag
4 0.629D-02 0.905D-03 -304.52237900 644.749773 -0.00000 0.99826 -2.81504 3 diag
5 0.263D-02 0.619D-03 -304.52508906 644.652504 -0.00000 0.94338 -2.64554 4 diag
6 0.109D-02 0.245D-03 -304.52608080 644.743038 -0.00000 0.94894 -2.52320 5 diag
7 0.822D-03 0.963D-04 -304.52621272 644.738789 -0.00000 0.94436 -2.47280 6 diag
8 0.335D-03 0.394D-04 -304.52623128 644.731140 -0.00000 0.93974 -2.45592 7 diag
9 0.111D-03 0.186D-04 -304.52623730 644.735083 -0.00000 0.93915 -2.45057 8 diag
10 0.611D-04 0.106D-04 -304.52624008 644.731200 -0.00000 0.93839 -2.44737 9 orth
11 0.354D-04 0.727D-05 -304.52624220 644.731694 -0.00000 0.93842 -2.44623 9 diag
12 0.348D-04 0.517D-05 -304.52624384 644.731631 -0.00000 0.93871 -2.44592 9 diag
13 0.393D-04 0.299D-05 -304.52624443 644.732107 0.00000 0.93906 -2.44644 9 diag
14 0.318D-04 0.137D-05 -304.52624449 644.732069 0.00000 0.93910 -2.44649 9 diag
15 0.116D-04 0.233D-06 -304.52624449 644.732196 -0.00000 0.93912 -2.44655 9 diag
16 0.135D-05 0.122D-06 -304.52624449 644.732097 -0.00000 0.93910 -2.44654 0 orth
Final occupancy: 23
!RHF STATE 1.1 Energy -304.526244487557
Nuclear energy 215.64886888
One-electron energy -842.54116182
Two-electron energy 322.36604845
Virial quotient -1.00177126
!RHF STATE 1.1 Dipole moment -0.00000000 0.93910312 -2.44653812
Dipole moment /Debye -0.00000000 2.38680572 -6.21807235
ELECTRON ORBITALS
=================
Orbital Occupation Energy Coefficients
1.1 2.00000 -20.61105 4 1s 1.00141
2.1 2.00000 -20.59284 5 1s 1.00069
3.1 2.00000 -11.38057 3 1s 1.00344
4.1 2.00000 -11.30038 1 1s 1.00240
5.1 2.00000 -11.28048 2 1s 1.00268
6.1 2.00000 -11.25779 6 1s 1.00351
7.1 2.00000 -1.40255 3 1s 0.40420 4 1s 0.77015
8.1 2.00000 -1.16808 5 1s -0.90207
9.1 2.00000 -1.11429 1 1s 0.48012 2 1s 0.53849 4 1s -0.25369 5 1s 0.30620
10.1 2.00000 -1.03176 1 1s -0.29149 3 1s 0.26037 3 2py 0.26074 6 1s 0.65229 6 1s -0.35767
11.1 2.00000 -0.90044 1 1s 0.49004 1 1s -0.41293 2 1s -0.31997 2 1s 0.31143 2 2pz -0.32656
2 2pz 0.31131 3 1s -0.33501 3 2pz 0.26355 7 1s 0.27083 8 1s 0.29728
12.1 2.00000 -0.76186 1 2py 0.27483 2 1s -0.29418 2 1s 0.47846 2 2py 0.26211 3 1s 0.43264
3 1s -0.32801 7 1s 0.32665 9 1s -0.37567
13.1 2.00000 -0.70537 1 2py -0.28470 2 2py -0.27092 3 2pz 0.37125 4 2py 0.37080 8 1s 0.29731
10 1s -0.27067
14.1 2.00000 -0.67688 1 2pz 0.45149 2 2pz -0.37285 3 2py 0.34988 4 2pz 0.26998 6 2py -0.28884
8 1s -0.28798
15.1 2.00000 -0.62326 3 2px 0.33638 4 2px 0.37297 6 2px 0.49938 11 1s -0.38984 12 1s 0.38984
16.1 2.00000 -0.61888 1 2pz 0.36972 3 1s -0.25963 3 2py -0.34931 4 2pz -0.29992 6 2pz 0.29845
8 1s -0.42164
17.1 2.00000 -0.57705 1 2py 0.30495 4 2pz 0.33418 6 2pz 0.41788 7 1s 0.28926 10 1s -0.50839
18.1 2.00000 -0.56506 1 1s 0.36885 1 2py 0.31323 2 1s -0.34471 2 2py -0.42292 3 2pz 0.26787
4 2py 0.25845 6 2pz -0.32824 7 1s 0.32857 8 1s -0.26941 9 1s 0.46921
10 1s 0.26277
19.1 2.00000 -0.52829 4 2px 0.55033 5 2px 0.27810 6 2px -0.42216 11 1s 0.36302 12 1s -0.36302
20.1 2.00000 -0.47909 4 2py -0.43174 4 2pz -0.39685 5 2py -0.44262 5 2pz 0.37848
21.1 2.00000 -0.46300 2 2px 0.28283 5 2px -0.83108
22.1 2.00000 -0.45356 4 2py -0.42990 5 2py 0.76757
23.1 2.00000 -0.41199 1 2px 0.47100 2 2px 0.48088 4 2px -0.41212 5 2px 0.37135
24.1 0.00000 0.02381 1 1s -0.45663 1 1s 1.46245 1 2pz 0.32880 1 2py -1.24497 1 2pz 1.50345
2 1s -0.33523 2 1s 0.94945 2 2pz 3.67581 3 1s -0.33197 3 1s -1.81175
3 2py 3.37782 3 2pz 1.67985 6 1s -0.28828 6 1s -5.91481 6 2py -0.44700
6 2py 1.33180 6 2pz 0.35424 7 1s 0.36397 7 1s 2.69355 8 1s 0.59733
8 1s 2.18763 9 1s 0.57887 10 1s 0.65466 10 1s -0.54334 11 1s 0.56415
12 1s 0.56415
25.1 0.00000 0.03533 1 2px 0.41079 1 2px 0.74660 2 2px -0.28200 2 2px -0.42002 3 2px -0.43615
3 2px -0.27541 4 2px 0.34979 4 2px 0.26647 6 2px -0.28655 11 1s -0.94748
12 1s 0.94748
26.1 0.00000 0.03720 1 1s 1.03675 1 2pz 0.38725 1 2py 0.78392 1 2pz 1.54090 2 1s 5.54246
2 2pz 0.35718 2 2py 0.69630 2 2pz 2.27798 3 1s -3.69023 3 2py 0.49670
3 2py 3.27097 3 2pz 3.69249 4 1s 0.40181 4 2pz -0.32385 6 1s -1.78538
6 2py 0.45464 6 2py 1.79508 6 2pz -0.50394 7 1s -0.57693 7 1s -0.99764
8 1s 0.64731 8 1s 3.27807 9 1s -0.25351 9 1s 1.45262 10 1s -0.53007
10 1s -2.98872 11 1s -0.80280 12 1s -0.80280
27.1 0.00000 0.04617 1 1s -0.42777 1 1s -12.61991 1 2py 0.36807 1 2py 3.10185 1 2pz -3.44492
2 1s 4.82223 2 2pz -0.44591 2 2py 4.26298 2 2pz -8.14667 3 1s -1.95440
3 2pz -0.28224 3 2py -6.24228 3 2pz -2.35926 4 1s 0.72924 4 2py 0.27879
4 2pz -0.62126 5 1s 0.29140 6 1s 5.96672 6 2py -2.65160 7 1s -6.35053
8 1s 0.57421 8 1s -1.21949 9 1s 0.43396 9 1s 4.42335 10 1s 3.49858
11 1s 1.24763 12 1s 1.24763
28.1 0.00000 0.06231 1 1s 3.82677 1 2py 0.28812 1 2py 2.81098 1 2pz 2.80399 1 3d0 -0.28578
2 1s -9.48760 2 2pz -0.48622 2 2py -4.87325 2 2pz -2.01842 2 3d0 -0.34992
3 1s 8.02392 3 2py -0.89056 3 2pz -0.27004 3 2py -2.73927 3 2pz -2.79799
4 1s -0.82158 4 2pz 0.61524 6 2py -0.49627 6 2pz -0.28939 6 2py -0.28731
6 2pz -0.98004 7 1s -1.26699 7 1s -4.45839 8 1s 0.76874 8 1s 5.69902
9 1s -0.43601 9 1s -6.09184 10 1s -0.96147 11 1s 0.60792 11 1s 2.23055
12 1s 0.60792 12 1s 2.23055
29.1 0.00000 0.06499 6 2px 0.38374 6 2px 1.79708 11 1s 0.62131 11 1s 4.26931 12 1s -0.62131
12 1s -4.26931
30.1 0.00000 0.07284 1 1s -1.15945 1 2py 0.38775 1 2pz -0.25499 1 2py 3.65978 2 1s -2.21180
2 2pz -0.59528 2 2py -1.70357 2 2pz -3.75822 3 1s 0.39345 3 1s 6.64503
3 2py -0.46958 3 2pz -0.34005 3 2py -1.03961 3 2pz -2.09841 4 1s -0.84345
4 2py -0.40809 6 1s -1.40991 6 2py -0.44968 6 2pz 0.42499 6 2py -1.88596
6 2pz 3.81647 7 1s -0.95389 7 1s -9.47446 8 1s 0.42196 8 1s 3.70046
9 1s -0.96836 10 1s 1.30094 10 1s 12.35576 10 2pz 0.30442 11 1s -0.32106
11 1s -3.45312 12 1s -0.32106 12 1s -3.45312
31.1 0.00000 0.10441 1 1s -0.35932 1 2py 0.25486 1 2pz -0.37783 1 2pz -1.19113 2 1s -0.47551
2 1s 7.16665 2 2pz -0.61801 2 2py -1.16773 2 2pz 2.74804 3 1s 0.26732
3 1s 17.78533 3 2py -0.61658 3 2pz -0.34127 3 2py 11.41967 3 2pz 5.17226
3 3d0 0.40526 4 1s -1.18175 4 2py -0.93193 4 2pz 0.56719 5 2py 0.31332
6 1s -21.66871 6 2py -0.58553 6 2py 8.36739 6 2pz -0.41634 7 1s -0.30312
7 1s 4.23745 8 1s -2.54320 9 1s 3.44552 10 1s 1.20362 10 1s -7.42640
11 1s 0.82369 12 1s 0.82369
32.1 0.00000 0.10774 1 2px -1.83563 2 2px 1.41914 3 2px -0.27114 3 2px -0.81959 6 2px -0.25548
6 2px -0.57770 11 1s -0.58002 11 1s -1.67822 12 1s 0.58002 12 1s 1.67822
33.1 0.00000 0.12342 1 1s -0.52065 1 1s -10.79903 1 2py 0.47111 1 2pz 0.28415 1 2py 2.64214
1 2pz -4.82370 1 3d0 0.27379 2 1s 0.36993 2 1s 32.20332 2 2py -0.76149
2 2pz 0.34448 2 2py 7.36348 2 2pz 3.17591 2 3d0 0.54608 3 1s -0.43469
3 1s -28.90266 3 2py 0.54681 3 2pz -0.27289 3 2pz 6.99017 3 3d2+ 0.30939
3 3d1- -0.41083 4 1s 1.77376 4 2py 0.65872 5 1s -1.37200 5 2pz 0.48893
6 1s 5.86439 6 2py -2.50960 6 2pz -0.69689 7 1s -7.29086 8 1s 0.61074
8 1s 1.77840 9 1s -0.75911 9 1s 4.09281 10 1s -0.36493 10 1s 6.16621
11 1s 0.25702 11 1s -1.70088 12 1s 0.25702 12 1s -1.70088
34.1 0.00000 0.12526 1 1s 0.83550 1 1s -3.84905 1 2py -0.39593 1 2pz 0.54985 1 2py 1.03869
1 2pz 0.25936 2 1s -0.47095 2 1s -2.89452 2 2pz 0.58412 2 2pz -5.51593
2 3d1- 0.39191 3 1s -0.30726 3 1s -3.35409 3 2py 0.28503 3 2py -5.94582
3 2pz -2.08682 4 1s 1.80217 4 2py 0.63177 4 2pz 0.42409 5 1s -1.50957
5 2pz 0.48730 5 2pz 1.24458 6 1s 10.84505 6 2py 0.29171 6 2py -4.09316
6 2pz 1.32042 7 1s 0.56284 7 1s -2.20067 9 1s -1.12824 10 1s 5.21498
11 1s -0.83657 11 1s -1.16258 12 1s -0.83657 12 1s -1.16258
35.1 0.00000 0.12610 1 2px -0.78913 2 2px 2.07087 3 2px 0.29557 6 2px -0.46572 6 2px -1.79941
11 1s -0.79130 11 1s -0.69078 12 1s 0.79130 12 1s 0.69078
36.1 0.00000 0.13954 1 1s 0.36547 1 1s 29.72829 1 2pz 1.08888 1 2py -7.63500 1 2pz 11.11008
2 1s -1.11092 2 1s -11.00794 2 2py -0.36088 2 2pz 1.21964 2 2py -5.29556
2 2pz 21.31501 3 1s -0.79803 3 1s -0.69533 3 2py 18.28634 3 2pz 8.30847
3 3d2+ 0.28946 3 3d1- -0.41517 4 2py -0.39422 5 1s -0.49681 6 1s -0.64317
6 1s -25.28798 6 2py -0.78324 6 2py 8.01506 6 2pz 0.94158 7 1s 11.45288
8 1s 0.67401 8 1s 5.30045 9 1s 0.73579 9 1s -1.83740 10 1s 1.42826
10 1s -7.32512 11 1s 1.16764 11 1s -1.62889 12 1s 1.16764 12 1s -1.62889
37.1 0.00000 0.15190 1 2px -1.64941 2 2px 4.25162 3 2px -5.96044 4 2px 0.98323 6 2px 0.74546
6 2px 5.36316 6 3d2- 0.33957 11 1s 1.61934 11 1s 3.30262 11 2pz -0.26898
12 1s -1.61934 12 1s -3.30262 12 2pz 0.26898
38.1 0.00000 0.15293 1 1s 0.26194 1 1s 1.57426 1 2py 1.66837 1 2pz 0.39097 2 1s -1.36598
2 1s 16.39190 2 2py -1.06792 2 2pz -0.55721 2 2py -3.35057 2 2pz 3.60811
2 3d0 -0.44730 2 3d2+ -0.29879 2 3d1- -0.31047 3 1s 0.45797 3 1s -2.88944
3 2py -1.01819 3 2pz -1.00379 3 2py 13.71285 3 2pz 9.72386 3 3d0 0.46039
3 3d1- 0.39209 4 1s 0.69182 4 2py -1.20929 4 2pz -1.53249 5 1s 0.28616
5 2pz -0.32850 6 1s 0.68518 6 1s -13.00230 6 2py -0.64642 6 2pz -1.02518
6 2py 2.29801 6 2pz -3.95419 7 1s -0.37134 7 1s -0.48204 8 1s 0.38331
8 1s 1.14116 9 1s -2.34377 9 1s 0.79277 9 2py -0.38908 10 1s -1.16809
10 1s -4.40018 11 1s 0.90147 11 1s 0.72254 11 2px 0.27180 12 1s 0.90147
12 1s 0.72254 12 2px -0.27180
39.1 0.00000 0.15682 1 1s 1.65853 1 1s 23.54431 1 2py -0.26871 1 2pz -0.50435 1 2py -3.08318
1 2pz 5.37077 1 3d2+ -0.27413 2 1s 1.30344 2 1s -13.31362 2 2py 0.51046
2 2pz 0.88934 2 2py -7.69360 2 2pz 10.00434 2 3d0 -0.31596 3 1s 1.02844
3 1s 10.04525 3 2py 0.79930 3 2pz 1.24282 3 2py 6.22825 3 2pz 2.76486
3 3d0 -0.54773 3 3d2+ -0.41917 3 3d1- -0.31426 4 1s -2.75470 4 2pz 1.65215
5 1s -0.97753 5 2pz 0.43201 6 1s -0.27224 6 1s 0.32390 6 1s -4.74322
6 2py 1.46971 6 2pz 0.31880 6 2py 5.21955 6 2pz -0.80785 6 3d1- -0.35168
7 1s -1.55053 7 1s 4.84876 7 2py 0.31323 8 1s -1.80838 8 1s 1.59437
8 2pz -0.43143 9 1s -0.73654 9 1s -5.66894 10 1s -2.04557 10 1s -6.29219
10 2pz -0.47093 11 1s -1.05140 11 1s -1.15308 12 1s -1.05140 12 1s -1.15308
40.1 0.00000 0.15883 1 1s -0.26043 1 1s -8.98362 1 2py 1.39468 1 2py 3.97925 1 2pz 1.03074
2 1s 0.70440 2 1s 4.58871 2 2py 0.50348 2 2py 5.86056 2 2pz -7.20841
2 3d0 0.45218 3 1s 0.66716 3 1s 0.63400 3 2py 1.76271 3 2pz 0.60723
3 2py -4.60371 3 2pz 1.09868 4 1s 0.85982 4 2pz -1.03434 5 1s 0.54863
6 1s -0.27809 6 1s 4.68949 6 2py 1.71490 6 2py 2.06352 6 3d0 0.45866
7 1s -2.51231 7 1s -3.47769 7 2py 0.63002 7 2pz -0.25147 8 1s 1.40157
8 1s 2.03771 8 2pz 0.28431 9 1s 1.14319 9 1s 4.22741 10 1s -1.44871
10 1s -2.62801 11 1s -0.83391 11 1s -0.33208 11 2px -0.33683 12 1s -0.83391
12 1s -0.33208 12 2px 0.33683
41.1 0.00000 0.16432 1 2px -0.75690 2 2px -0.91711 3 2px 2.89373 4 2px -0.74479 6 2px 1.18004
6 2px 2.01073 6 3d1+ 0.31261 11 1s 2.29046 11 1s 3.94492 11 2px 0.42833
11 2py -0.25560 11 2pz -0.35389 12 1s -2.29046 12 1s -3.94492 12 2px 0.42833
12 2py 0.25560 12 2pz 0.35389
42.1 0.00000 0.16996 1 1s -2.04203 1 1s 11.31693 1 2py 0.79571 1 2pz -2.08991 1 2py -5.60053
1 2pz -3.20248 1 3d1- 0.50574 2 1s 0.54717 2 1s 9.25139 2 2py 0.42578
2 2pz -2.64487 2 2py 1.70542 2 2pz 15.73055 2 3d0 0.33089 2 3d1- -0.91106
3 1s 1.25103 3 1s -12.10038 3 2pz -1.18721 3 2py 13.73112 3 2pz 0.51793
3 3d1- 0.59063 4 1s 0.27277 4 1s 2.97598 5 1s 0.65130 6 1s -11.79638
6 2py 1.61405 6 2pz 1.67580 7 1s -0.73860 7 1s 2.84999 8 1s -2.39463
8 1s -3.37182 8 2py -0.26747 8 2pz -0.28450 9 1s 0.45095 9 1s 4.40958
9 2pz -0.33156 10 1s 0.85959 11 1s -1.77311 12 1s -1.77311
43.1 0.00000 0.18818 1 1s 0.84196 1 1s -7.67969 1 2py -0.93635 1 2pz 0.80500 1 2py -6.98283
1 2pz -3.78441 1 3d0 0.79398 1 3d2+ 0.43888 1 3d1- 0.37232 2 1s 0.33127
2 1s 15.56346 2 2py -0.69555 2 2pz 1.98920 2 2py 9.08835 2 2pz 0.89021
2 3d0 0.96664 2 3d2+ 0.47736 2 3d1- 0.79567 3 1s -1.05331 3 1s -5.11099
3 2py 2.31111 3 2pz 1.26308 3 2py 4.69557 3 2pz 8.58261 3 3d1- -0.53320
4 1s -0.78325 4 2py -0.88635 4 2pz -1.71337 5 1s 0.42052 5 2py -0.34511
5 2pz -0.34113 6 1s -3.36857 6 2py 1.38016 6 2pz 0.32011 6 2py 3.91709
6 2pz -1.38165 6 3d2+ 0.34457 6 3d1- -0.29769 7 1s 3.71759 7 1s 9.28775
7 2py -0.76646 8 1s -2.22981 8 1s -7.60671 8 2py -0.32855 8 2pz -0.43825
9 1s 0.92296 9 1s 6.51021 10 1s -1.25293 10 1s -5.44787 10 2pz -0.37793
11 1s -0.83788 11 1s -1.01105 12 1s -0.83788 12 1s -1.01105
44.1 0.00000 0.20312 1 1s 7.94007 1 2py -0.50450 1 2pz 0.32777 1 2py -6.01405 1 2pz 1.58733
2 1s 0.70551 2 1s -5.45974 2 2pz 0.95417 2 2py 0.33947 2 2pz 6.91999
2 3d1- 0.28345 3 1s -0.75962 3 1s -7.20320 3 2py 0.56519 3 2pz 0.46295
3 2py 0.62489 3 2pz 2.20080 3 3d0 -0.31779 3 3d1- -0.39167 4 1s 1.05929
4 2py 0.60366 5 1s 1.45291 5 2py 0.49622 5 2pz -0.41098 6 1s 0.68595
6 2py 0.51390 6 2pz -0.98950 6 2py 4.23423 6 2pz -7.93027 6 3d1- -0.38720
7 1s 1.28650 7 1s 9.44883 7 2py -0.39729 8 1s -0.75540 8 1s -2.21541
9 1s 0.79875 9 1s -0.65873 10 1s -2.75393 10 1s -14.40485 10 2pz -0.71155
11 1s 1.41867 11 1s 4.44372 11 2px 0.34649 12 1s 1.41867 12 1s 4.44372
12 2px -0.34649
45.1 0.00000 0.21741 1 2px 0.30287 1 2px -2.02347 2 2px -0.47137 2 2px 3.38674 3 2px 0.38136
3 2px 0.27904 3 2px -2.42207 6 2px -0.44619 9 2px -0.32880 11 1s -0.62170
11 1s -1.19560 11 2px -0.25174 12 1s 0.62170 12 1s 1.19560 12 2px -0.25174
46.1 0.00000 0.23103 1 1s -1.58760 1 1s -16.98419 1 2pz -0.79916 1 2py 2.61069 1 2pz -4.07935
1 3d0 -0.28364 2 1s 24.55149 2 2py -0.48602 2 2pz -2.04465 2 2py 1.51318
2 2pz -4.93627 2 3d0 -0.66400 2 3d2+ -0.68216 3 1s 1.37668 3 1s 22.82627
3 2py -1.27851 3 2pz -0.62584 3 2py 8.15059 3 2pz 7.86684 3 3d2+ -0.36485
3 3d1- 1.00088 4 1s -2.26108 4 2pz 0.68081 5 1s -0.43204 5 2py 0.35903
6 1s -1.45676 6 1s -23.33368 6 2pz -1.18201 6 2py 8.25807 6 2pz -3.99448
7 1s 0.25108 7 1s 0.69741 8 1s 0.37343 8 1s -1.74182 8 2py 0.27411
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11 1s 1.90928 11 1s 1.23275 11 2px 0.33021 12 1s 1.90928 12 1s 1.23275
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7 1s 0.70411 8 1s 0.86080 8 1s 0.43010 9 1s 1.82077 9 1s -1.63727
9 2py 0.37894 9 2pz -0.28005 10 1s 0.60562 10 1s -1.77626 11 1s 0.83787
12 1s 0.83787
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2 2py -3.45783 2 2pz 13.69197 2 3d1- 0.62800 3 1s -1.09056 3 1s 22.05490
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11 1s 0.45669 12 1s 0.45669
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2 1s 38.62347 2 2py -0.83903 2 2pz 5.86388 2 2py 12.44128 2 2pz -24.92185
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3 2py 3.64168 3 2pz 3.48937 3 2py -29.91886 3 2pz -10.67057 3 3d0 -1.81807
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7 2py -1.04905 8 1s 5.02283 8 1s -2.56773 8 2py 0.37694 8 2pz 1.01426
9 1s -4.07845 9 1s 1.77044 9 2py -0.67750 9 2pz 0.47601 10 1s -2.91416
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12 2pz 0.29784
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1 3d2+ 0.43661 2 1s -0.50772 2 1s -37.12389 2 2py 0.90341 2 2pz 2.09793
2 2py -2.72883 2 2pz -19.37575 2 3d0 0.56061 2 3d2+ 0.68846 2 3d1- 1.06557
3 1s -0.71057 3 1s 40.45592 3 2py 1.89695 3 2pz 1.64634 3 2py -17.83965
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5 2pz 1.56108 6 1s 19.64554 6 2py 2.03222 6 2pz 0.28501 6 2py -4.23664
6 2pz 1.68289 6 3d1- -0.60770 7 1s 2.47229 7 1s -2.05603 7 2py -0.56974
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9 2py 0.98876 9 2pz 0.32127 10 1s -3.47379 10 1s 1.97430 10 2pz -0.67285
11 1s -1.24768 11 1s 1.26902 12 1s -1.24768 12 1s 1.26902
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12 1s -0.60183 12 1s -2.70641 12 2px 0.49573 12 2pz 0.45924
52.1 0.00000 0.30407 1 2px -0.30238 2 2px -0.31062 2 2px 1.14932 3 2px -0.25631 3 2px -1.88564
3 3d1+ -0.37929 4 2px 0.32280 5 2px -0.25012 5 2px 1.37474 6 2px 0.69564
6 3d2- -0.60324 6 3d1+ 0.44630 7 2px 0.32318 10 2px 0.85878 11 1s 0.55387
11 1s 0.59625 11 2py -0.35741 11 2pz 0.31130 12 1s -0.55387 12 1s -0.59625
12 2py 0.35741 12 2pz -0.31130
53.1 0.00000 0.30617 1 1s 1.14039 1 1s 30.44560 1 2py -0.69350 1 2pz -0.80427 1 2py -4.89385
1 2pz 6.96676 1 3d2+ -0.31567 1 3d1- 0.50341 2 1s 0.30264 2 1s -0.57923
2 1s -42.80996 2 2py 1.03254 2 2pz -1.56912 2 2py -9.76163 2 2pz 5.28484
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4 1s 2.41861 4 2py 1.51576 4 2pz 0.40402 5 1s -1.07831 5 2py 0.70602
5 2pz 0.79830 6 1s 0.32667 6 1s 6.36364 6 2py 0.27803 6 2py -1.05861
6 2pz -0.90427 6 3d0 0.34953 6 3d1- 0.28680 7 1s -0.69385 7 1s 4.51909
7 2pz -0.50515 8 1s -2.93927 8 1s 0.43784 8 2py 0.36258 8 2pz -0.37015
9 1s 0.92668 9 1s -5.75961 9 2py 0.57939 9 2pz 0.47100 10 1s -2.15376
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12 2px 0.39746
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1 2py 7.17399 1 2pz -8.45332 1 3d0 -0.70509 1 3d1- -0.34865 2 1s 0.58557
2 1s 24.25444 2 2pz -0.65322 2 2py 6.73703 2 2pz -20.89333 2 3d0 -0.71059
2 3d2+ -0.52191 3 1s 0.39067 3 1s 3.30423 3 2py -1.30188 3 2pz 0.46115
3 2py -10.31822 3 2pz -2.54670 3 3d0 0.43949 3 3d2+ 0.28025 3 3d1- 0.68949
4 1s -1.64431 4 2py -2.16824 4 2pz -0.59025 5 1s 1.65920 5 2py 0.71181
5 2pz -1.01072 6 1s 1.79893 6 1s 13.65725 6 2py -0.48109 6 2py -4.35818
6 2pz -0.52994 6 3d1- 0.67963 7 1s -5.92925 7 2py -0.36508 7 2pz 0.46100
8 1s 2.27311 8 1s -2.86272 8 2py 0.68051 9 1s -2.16873 9 1s 2.82619
9 2py -0.48723 9 2pz 0.33793 10 1s 1.12633 10 1s 3.17641 10 2py 0.35051
10 2pz 0.31490 11 1s -1.41382 11 1s 0.84514 11 2px -0.40802 12 1s -1.41382
12 1s 0.84514 12 2px 0.40802
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4 2px 2.87761 5 2px -0.83657 6 2px 1.22226 6 3d1+ 0.25609 8 2px 0.43389
11 1s 0.27470 12 1s -0.27470
56.1 0.00000 0.33623 1 1s 1.95293 1 1s -12.33310 1 2py -0.74517 1 2pz 1.74886 1 2py 5.55156
1 2pz 1.74622 1 3d1- -0.43566 2 1s 0.35481 2 1s -12.57839 2 2py 1.14781
2 2pz 2.33386 2 2py 2.33246 2 2pz -15.58592 2 3d0 -0.68603 2 3d1- 1.15626
3 1s -0.26994 3 1s -0.48079 3 1s 2.86894 3 2py 2.84739 3 2pz 1.65992
3 2py -18.01723 3 2pz -3.91459 3 3d0 -1.26929 3 3d2+ -1.25265 3 3d1- 0.64968
4 1s 0.31188 4 1s 1.94340 4 2py 3.21132 4 2pz -2.19163 5 2py -0.38346
6 1s -2.44830 6 1s 20.97709 6 2py 2.70983 6 2pz 1.03863 6 2py -3.70633
6 3d0 0.45970 6 3d2+ 0.56987 7 1s -4.24845 7 2py -0.34673 8 1s 2.80560
8 1s 2.00276 8 2py 0.52292 9 1s 0.28791 9 1s 0.65134 9 1s -0.56728
9 2py -0.46694 9 2pz 0.28595 10 1s -0.44165 10 1s 1.65851 11 1s -2.27672
11 1s 0.91023 11 2px -0.53497 12 1s -2.27672 12 1s 0.91023 12 2px 0.53497
57.1 0.00000 0.34551 1 1s 3.06157 1 1s 7.67368 1 2py -2.16303 1 2pz 1.64652 1 2py -1.18258
1 2pz 2.45046 1 3d1- -0.51995 2 1s 0.28856 2 1s -1.72304 2 1s -1.90104
2 2py -1.57676 2 2pz 1.42015 2 2py -4.03451 2 2pz 4.46561 2 3d0 -1.61352
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3 2py 3.19114 3 2pz -1.47640 3 3d2+ -0.35934 3 3d1- 0.57403 4 1s 1.39774
4 2py 0.30525 4 2pz -3.24971 5 1s 1.83973 5 2py -2.67085 5 2pz -0.47207
6 1s 4.87699 6 2pz -0.43433 6 2py -3.31344 6 2pz 3.20810 7 1s 1.03170
7 1s 1.17551 8 1s 0.46984 8 1s 1.00513 8 2py 0.55425 8 2pz -0.40382
9 1s -5.01483 9 1s -2.33597 9 2py -0.80298 9 2pz 0.35845 10 1s 2.82360
10 2py 0.36530 10 2pz -0.39112 11 1s -0.41639 11 1s -0.81426 12 1s -0.41639
12 1s -0.81426
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2 3d1+ -0.63198 3 2px 0.56400 3 2px 1.11687 3 3d2- -0.31710 3 3d1+ -0.44158
4 2px -0.67022 5 2px 0.31696 6 2px 0.83387 6 3d1+ 0.31420 7 2px -1.11931
8 2px 1.33018 11 1s 0.52747 11 1s 1.02113 11 2pz 0.42539 12 1s -0.52747
12 1s -1.02113 12 2pz -0.42539
59.1 0.00000 0.36760 1 1s 0.51373 1 1s 9.10471 1 2pz -1.39663 1 2py -1.00075 1 2pz 1.86151
1 3d0 -0.59104 2 1s 3.25683 2 1s -6.83598 2 2py 1.76442 2 2py -2.13563
2 2pz 2.72058 2 3d0 -0.81524 2 3d2+ -0.41641 3 1s -0.31583 3 1s 1.78461
3 1s -4.87052 3 2py -0.25233 3 2py 1.23710 3 2pz 1.47158 3 2py -4.02659
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4 2pz 0.58556 6 1s -1.14160 6 1s 4.72269 6 2py -0.25441 6 2py 2.02999
6 2pz 1.07076 6 2py 1.57307 6 2pz -1.67656 6 3d0 0.45130 6 3d2+ 0.37851
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9 1s -0.49148 9 1s -2.34792 9 2py 0.27888 10 1s -3.11926 10 2py -0.69060
11 1s -0.46370 11 1s 0.86789 11 2px -0.73241 11 2py -0.28953 12 1s -0.46370
12 1s 0.86789 12 2px 0.73241 12 2py -0.28953
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1 2py 5.14241 1 2pz 1.53966 1 3d1- -1.96539 2 1s 0.30924 2 1s -2.57364
2 1s 25.67139 2 2py -0.90791 2 2pz 7.92764 2 2py -0.33614 2 2pz -4.75134
2 3d0 -2.25397 2 3d2+ -1.14070 2 3d1- 2.49011 3 1s -2.08222 3 1s -10.08980
3 2py 1.34403 3 2pz 3.99939 3 2pz 6.93208 3 3d0 -1.53713 3 3d2+ -0.79791
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5 2pz -0.26073 6 1s -1.63330 6 1s 2.77240 6 2py 1.70745 6 2py 0.81647
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7 2py -0.58607 8 1s 5.37903 8 1s 3.56199 8 2py 0.58241 8 2pz -0.25050
9 1s -5.94257 9 1s -1.55876 9 2py -0.40831 9 2pz 0.83052 10 1s -2.06867
10 1s -2.51335 10 2py -0.33263 11 1s 0.42435 12 1s 0.42435
61.1 0.00000 0.40002 1 1s 17.55323 1 2py -1.00118 1 2py -0.68356 1 2pz 5.02016 1 3d0 -1.04960
1 3d2+ -0.68461 1 3d1- -0.54393 2 1s 3.63476 2 1s -31.45638 2 2py 3.62001
2 2pz 3.04581 2 2py -9.31705 2 2pz 4.03249 2 3d0 -0.72123 2 3d2+ -0.31672
3 1s 23.24350 3 2py 1.01860 3 2pz 3.20982 3 2py -1.45488 3 2pz -7.60704
3 3d0 -1.83444 3 3d2+ -1.12632 3 3d1- -1.23184 4 1s -0.51797 4 1s -5.16130
4 2pz 0.30714 4 2py 0.92192 4 2pz 6.41973 5 1s -2.57639 5 2py 0.84688
5 2pz 0.53675 6 1s -1.26569 6 1s -1.05978 6 2py 1.37316 6 2pz 1.30340
6 2py 1.11786 6 2pz 0.99646 6 3d1- -0.56806 7 1s -1.61355 7 1s 1.63335
7 2py -0.30015 8 1s 1.31254 8 1s 2.53298 8 2py 0.93719 9 1s 2.70013
9 1s -5.75612 9 2py 0.76638 9 2pz -0.36606 10 1s -0.61028 10 1s -1.40061
10 2pz -0.29548 11 1s -1.22471 12 1s -1.22471
62.1 0.00000 0.40976 1 2px 0.27637 1 3d2- 0.43314 2 2px -0.79948 3 2px -0.30716 3 2px 2.51745
3 3d2- -0.41798 4 2px -0.48436 6 2px -3.24389 6 2px -4.04711 6 3d2- -1.26890
6 3d1+ -0.39760 7 2px -0.38570 8 2px 0.66232 9 2px -0.56922 10 2px 1.07870
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12 1s 5.88096 12 1s 2.27432 12 2px -1.07212 12 2py 0.72194 12 2pz -1.10312
63.1 0.00000 0.41849 1 2px -1.28222 1 3d2- -0.32538 1 3d1+ -0.41950 2 2px -1.77614 2 3d2- 0.86340
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6 2px -1.61235 6 3d2- -0.29152 7 2px 1.22014 8 2px 0.46427 9 2px 1.69274
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2 2py -0.32281 2 2py 1.78837 2 2pz -6.26749 2 2py -8.26745 2 2pz -5.74036
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3 2py -4.54741 3 2pz -4.18415 3 2py -8.37784 3 2pz -7.23223 3 3d0 0.34694
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5 2py -0.69062 5 2pz 0.42072 6 1s 0.89504 6 1s 14.87294 6 2py -2.16496
6 2pz -0.78050 6 2py -6.37588 6 2pz 0.86030 6 3d0 -0.40019 7 1s -3.38987
7 1s -7.41523 7 2pz 1.84345 8 1s -0.99028 8 1s 2.38856 8 2py -0.94854
9 1s -1.37701 9 1s -4.44694 9 2py 0.65267 9 2pz -0.81379 10 1s 0.55337
10 1s 5.86135 10 2pz 0.66239 11 1s -0.42267 11 1s 0.56375 11 2px 0.42159
11 2py 0.40024 12 1s -0.42267 12 1s 0.56375 12 2px -0.42159 12 2py 0.40024
65.1 0.00000 0.43089 1 1s 1.93179 1 1s 1.59413 1 2py -2.48987 1 2pz 0.56380 1 2py -5.02003
1 2pz -2.20471 1 3d0 0.83181 1 3d2+ 0.51104 1 3d1- 0.78651 2 1s 1.10551
2 1s -6.54769 2 2py -0.89114 2 2pz 1.93781 2 2py -1.52089 2 3d1- 1.59474
3 1s -0.27281 3 1s -0.48329 3 1s 19.52913 3 2py 1.31815 3 2pz 1.60185
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4 1s -4.77447 4 2py -1.00184 4 2pz 0.45510 5 1s 0.34901 5 2py 0.46983
6 1s -4.96918 6 2py 1.94840 6 2pz -1.10733 6 2py 4.05952 6 2pz -4.77137
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9 1s -0.93191 9 1s -0.51157 9 2py -0.36414 9 2pz 0.89274 10 1s -5.31944
10 1s -6.94279 10 2pz -1.61069 11 1s 1.13948 11 2px 0.93303 11 2py 0.39286
11 2pz 0.67924 12 1s 1.13948 12 2px -0.93303 12 2py 0.39286 12 2pz 0.67924
66.1 0.00000 0.44717 1 1s 2.28431 1 1s -14.09317 1 2py 1.30086 1 2pz 0.74755 1 2py 3.75084
1 2pz -3.76173 1 3d0 0.96260 1 3d2+ 0.36498 1 3d1- 0.26806 2 1s 2.76727
2 1s 9.93182 2 2py 0.28846 2 2pz 2.73724 2 2py 4.85181 2 2pz -7.67468
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3 1s -13.87082 3 2py 6.11604 3 2pz 3.27235 3 2py -10.32811 3 2pz -3.09772
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4 2pz -0.59238 5 1s -0.63208 5 2py -0.51883 6 1s 0.41689 6 1s 0.29795
6 1s 27.22067 6 2py 5.81181 6 2pz 1.96108 6 2py -5.66929 6 2pz 3.13462
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7 2py 0.36032 7 2pz -0.26014 8 1s -0.56075 8 2py -1.02970 9 1s 1.80180
9 1s 1.23506 10 1s -5.03678 10 1s 5.96391 10 2py 0.57010 10 2pz -0.66458
11 1s -5.59020 11 1s -2.12091 11 2px -0.86502 12 1s -5.59020 12 1s -2.12091
12 2px 0.86502
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2 1s -6.91693 2 2py -1.39977 2 2py -2.02714 2 2pz -3.34834 2 3d0 0.37462
2 3d2+ 0.45643 3 1s -0.59365 3 1s 11.14047 3 2py -2.13434 3 2pz -0.88262
3 2py -1.24082 3 2pz -1.01247 3 3d0 1.24356 3 3d2+ 0.56241 3 3d1- -1.12314
4 1s -4.49380 4 2pz 0.25731 4 2py -1.12795 4 2pz 1.36200 5 1s 0.77354
5 1s -3.44784 5 2pz 0.92804 6 1s 0.70910 6 1s -0.29300 6 2pz 0.25629
6 2py -3.04155 6 2pz 1.87145 6 2py -2.87731 6 2pz 5.17722 6 3d1- 0.34531
7 1s 1.55020 7 1s -2.27525 7 2pz 0.39444 8 1s -0.37402 8 1s 0.35189
9 1s 0.55331 9 1s -1.28922 10 1s 4.65114 10 1s 7.59096 10 2pz 0.81681
11 1s -0.95698 11 1s -2.38059 11 2pz -0.65076 12 1s -0.95698 12 1s -2.38059
12 2pz -0.65076
68.1 0.00000 0.47553 1 3d1+ 0.51123 2 2px -0.39787 2 2px 0.46786 3 2px -0.36046 3 2px 0.42945
3 2px -1.14652 4 2px 0.66211 5 2px -0.41571 6 2px -2.99420 6 2px -2.09754
6 3d2- 0.40457 6 3d1+ -1.10001 11 1s -4.73877 11 1s -2.49314 11 2px -0.39261
11 2py 1.38689 11 2pz 0.65113 12 1s 4.73877 12 1s 2.49314 12 2px -0.39261
12 2py -1.38689 12 2pz -0.65113
69.1 0.00000 0.49324 1 1s 4.34650 1 1s 3.02396 1 2py -0.74492 1 2pz -3.57957 1 2py -0.35582
1 2pz -1.14327 1 3d0 -1.29941 1 3d2+ -0.68996 1 3d1- 0.39970 2 1s -0.25132
2 1s 4.94280 2 1s 9.88800 2 2py 2.93629 2 2pz -1.66324 2 2py -1.21084
2 2pz 3.25012 2 3d0 -2.00921 2 3d2+ -1.66379 2 3d1- 1.34490 3 1s -0.58314
3 2py -2.08307 3 2pz 1.87952 3 2py 4.47972 3 2pz 0.59651 3 3d0 -1.92020
3 3d2+ -1.07392 3 3d1- 1.64770 4 1s 0.98289 4 2py 1.01895 4 2pz 3.32268
5 1s -0.37115 5 1s -0.89750 5 2py 0.65706 6 1s -2.61353 6 1s -8.05814
6 2py -0.36574 6 2pz 0.80468 6 2py 1.32127 6 2pz 0.60931 6 3d0 0.34067
6 3d2+ -0.29246 6 3d1- 0.76283 7 1s -3.19120 7 2py 1.33321 8 1s -5.02592
8 1s -1.02897 8 2pz -1.99096 9 1s -3.69595 9 1s -0.39158 9 2py -0.72349
9 2pz 1.84249 10 1s 3.23490 10 1s 0.56121 10 2py -0.49174 10 2pz 1.09325
11 1s -0.26919 11 1s -0.40713 11 2px -0.46674 11 2pz -0.45870 12 1s -0.26919
12 1s -0.40713 12 2px 0.46674 12 2pz -0.45870
70.1 0.00000 0.50601 1 2px -0.38311 1 2px -0.98374 1 2px -1.66017 1 3d1+ 0.63690 2 2px 0.27921
2 2px 0.75281 2 2px 2.26097 2 3d2- -0.71491 3 2px -1.81328 3 3d2- 0.44811
4 2px 0.42246 6 2px 1.66581 6 2px 1.82797 6 3d2- 0.63225 6 3d1+ 0.26596
7 2px 0.76729 8 2px 1.62806 9 2px -1.61337 11 1s 3.19222 11 1s 0.82446
11 2px 0.48187 11 2pz -1.06452 12 1s -3.19222 12 1s -0.82446 12 2px 0.48187
12 2pz 1.06452
71.1 0.00000 0.51304 1 1s 9.66534 1 2py 3.89783 1 2pz -1.98334 1 2py 0.39648 1 2pz 1.05546
1 3d0 0.75079 1 3d2+ 0.49663 1 3d1- 0.69669 2 1s -0.85419 2 1s -12.51986
2 2py -2.03554 2 2pz -4.68619 2 2py -5.11664 2 2pz 2.55674 2 3d0 1.19432
2 3d2+ 0.31612 2 3d1- -0.61979 3 1s -0.63114 3 1s 44.55232 3 2py -5.24355
3 2pz -1.94725 3 2py 10.76911 3 3d0 2.20866 3 3d2+ 0.66389 3 3d1- -0.59109
4 1s -0.38230 4 1s -9.88661 4 2py -0.41395 4 2pz 0.29916 4 2py -2.65411
4 2pz 2.65197 5 1s 0.91556 5 2py 0.61691 6 1s 3.14352 6 1s -34.75002
6 2py -4.55969 6 2pz -2.86603 6 2py 7.90654 6 2pz -0.66685 6 3d0 -0.45210
6 3d2+ -1.13436 6 3d1- 0.62403 7 1s -4.41535 7 2py 1.81455 7 2pz -0.46321
8 1s -1.53532 8 1s 0.37059 8 2py -1.34800 9 1s -0.74680 9 2pz 0.49147
10 1s -3.64305 10 2py 1.48697 11 1s 5.06461 11 1s 0.56283 11 2px 0.43237
12 1s 5.06461 12 1s 0.56283 12 2px -0.43237
72.1 0.00000 0.52495 1 1s -4.58503 1 1s 8.53352 1 2py 5.16758 1 2pz -4.04043 1 2py 1.50176
1 2pz 2.71675 1 3d0 -2.34856 1 3d2+ -1.72415 1 3d1- 0.56517 2 1s 1.82535
2 1s 5.68924 2 2py 0.76979 2 2pz -7.69932 2 2py -2.08500 2 2pz 3.17995
2 3d0 -0.66183 2 3d2+ -0.75701 2 3d1- -3.56569 3 1s 5.97716 3 1s 4.78150
3 2py -1.93785 3 2pz -4.70791 3 2py 8.72727 3 2pz 6.20931 3 3d0 1.38926
3 3d2+ 0.40681 3 3d1- 1.27061 4 1s 0.27444 4 1s 4.06306 4 2pz -0.26979
5 1s 0.51421 5 1s -3.16745 5 2pz 1.33552 6 1s 3.62718 6 1s -12.34291
6 2py 0.55262 6 2pz -2.58739 6 2py 4.05432 6 2pz -0.91935 6 3d0 0.38410
6 3d2+ -0.45573 7 1s -12.62430 7 1s -0.68248 7 2py 3.30971 7 2pz -0.27746
8 1s 3.20539 8 1s 1.78351 8 2py 2.21310 8 2pz 0.57559 9 1s -2.51078
9 2py -0.32002 9 2pz -1.20393 10 1s -5.23784 10 1s -2.43962 10 2py 0.73026
10 2pz -2.08127 11 1s 1.77790 11 1s -0.77735 11 2pz -0.26277 12 1s 1.77790
12 1s -0.77735 12 2pz -0.26277
73.1 0.00000 0.53707 1 1s 6.02439 1 1s 1.62454 1 2pz 0.96736 1 2py 1.93305 1 2pz 2.13565
1 3d0 -0.97471 1 3d2+ -0.86655 1 3d1- -0.97187 2 1s 1.09844 2 1s -3.14974
2 2pz -0.30328 2 2py -0.92169 2 2pz 3.33530 2 2py -1.13566 2 2pz -4.51016
2 3d0 -0.56320 2 3d1- 0.49559 3 1s -1.30021 3 1s 3.30190 3 2pz -0.25327
3 2py -1.35658 3 2pz 2.12193 3 2py -1.64307 3 2pz 2.40612 3 3d0 0.92110
3 3d2+ 0.74917 3 3d1- -1.76147 4 1s -0.72089 4 1s -7.95910 4 2py -0.38567
4 2pz 0.27524 4 2py -2.75608 4 2pz -4.13877 5 1s 4.69303 5 2py -1.11265
5 2pz -1.63545 6 1s 3.31375 6 1s 3.38457 6 2py -0.55580 6 3d0 -0.67043
6 3d2+ 0.40274 6 3d1- 0.64465 7 1s -5.07442 7 1s -0.53248 7 2py 1.24291
7 2pz 0.44811 8 1s 1.07524 8 1s 0.70796 8 2py 0.59653 8 2pz -0.69757
9 1s -2.72913 9 1s -1.18127 9 2py -0.69771 10 1s -0.94077 10 2py 0.42701
11 1s -0.93887 11 2py -0.77692 11 2pz 0.39702 12 1s -0.93887 12 2py -0.77692
12 2pz 0.39702
HOMO 23.1 -0.411989 = -11.2108eV
LUMO 24.1 0.023813 = 0.6480eV
LUMO-HOMO 0.435802 = 11.8588eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 31.52 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 4 3.68 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 6.91 2.85 3.91
REAL TIME * 9.86 SEC
DISK USED * 37.94 MB (local), 2.27 GB (total)
SF USED * 0.15 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
Number of closed-shell orbitals: 17 ( 17 )
Number of active orbitals: 10 ( 10 )
Number of external orbitals: 165 ( 165 )
State symmetry 1
Number of electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 6
Number of CSFs: 13860 (44100 determinants, 44100 intermediate states)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.16667 0.16667 0.16667 0.16667 0.16667 0.16667
Number of orbital rotations: 4625 ( 170 Core/Active 2805 Core/Virtual 0 Active/Active 1650 Active/Virtual)
Total number of variables: 269225
Micro-Iterations solved by the two-step solver
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
*** WARNING *** <S**2> = 0.000000051 0.000000272 0.000001973 0.000002604 0.000003734
*** WARNING *** <S**2> = 0.000061294
ANNIHILATE S = 1.0 COMPONENT
FINAL VALUES OF <S**2> -0.000000000 -0.000000000 -0.000000000 0.000000000 -0.000000000
FINAL VALUES OF <S**2> -0.000000000
1 387 248 0 -304.28081793 -308.02598426 -3.74516633 0.17844935 0.18605831 0.67550563 0.17D+01 48.49
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ERROR DETECTED
**************
EXCESSIVE GRADIENT IN CI
*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#
behnam nikoobakht
Dec 21, 2021, 5:37:51 PM12/21/21
to molpr...@googlegroups.com
Dear molpro experts,
This is a friendly reminder regrading to my previous post.
Thank you
Behnam
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