RS2-F12 calculation

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behnam nikoobakht

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Apr 8, 2022, 3:30:02 PM4/8/22

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Dear molpro developers,

I am doing an RS2-F12 calculation for evaluations of the excited state energies.

My calculation stopped with an error saying that INCONSISTENT REFFERENCE ENERGY FOR STATE 1. Any help would be appreciated.

Thank you for your help in advance,

Behnam

Here is the output:

Primary working directories : /scratch/behnam/molpro/182602/molpro.MXsjTLppsM
Secondary working directories : /scratch/behnam/molpro/182602/molpro.MXsjTLppsM
Wavefunction directory : /home/behnam/wfu/
Main file repository : /scratch/behnam/molpro/182602/molpro.MXsjTLppsM/

id : tcheid

Nodes nprocs
node16.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-F12
geometry={
angstrom
C
C 1 cc2
C 2 cc3 1 ccc3
O 2 oc4 3 occ4 1 dih4
O 4 oo5 2 ooc5 3 dih5
H 1 hc6 2 hcc6 4 dih6
H 1 hc7 2 hcc7 4 dih7
H 1 hc8 2 hcc8 4 dih8
H 3 hc9 2 hcc9 4 dih9
H 3 hc10 2 hcc10 4 dih10
H 3 hc11 2 hcc11 4 dih11
}
cc2=1.486596
cc3=1.473818
ccc3=124.432
oc4=1.265518
occ4=119.649
dih4=-180.000
oo5=1.380420
ooc5=117.543
dih5=0.000
hc6=1.092629
hcc6=110.129
dih6=121.177
hc7=1.092627
hcc7=110.129
dih7=-121.177
hc8=1.086780
hcc8=110.816
dih8=-0.000
hc9=1.093268
hcc9=108.944
dih9=-56.799
hc10=1.093260
hcc10=108.945
dih10=56.799
hc11=1.086457
hcc11=111.681
dih11=-180.000
!
hf
wf,40,1,0
orbprint,50

{multi;maxit,64;occ,24
closed,16
wf,40,1,0;state,5
natorb,ci,print;
thresh,0.03
orbprint,20}

{RS2-F12,shift=0.3,IPEA=0.3
wf,40,1,0
state,5,1,2,3,4,5
maxiter,10000,10000}
Commands initialized (763), CPU time= 0.01 sec, 617 directives.
Default parameters read. Elapsed time= 0.10 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: 01-Apr-22 TIME: 17:40:33
**********************************************************************************************************************************

SHA1: 8dbd9ae1082e4ce945b0f27595c9eb2d4aa09004
**********************************************************************************************************************************

Variable memory set to 9000000000 words, buffer space

SETTING BASIS = AUG-CC-PVDZ-F12
SETTING CC2 = 1.48659600
SETTING CC3 = 1.47381800
SETTING CCC3 = 124.43200000
SETTING OC4 = 1.26551800
SETTING OCC4 = 119.64900000
SETTING DIH4 = -180.00000000
SETTING OO5 = 1.38042000
SETTING OOC5 = 117.54300000
SETTING DIH5 = 0.00000000D+00
SETTING HC6 = 1.09262900
SETTING HCC6 = 110.12900000
SETTING DIH6 = 121.17700000
SETTING HC7 = 1.09262700
SETTING HCC7 = 110.12900000
SETTING DIH7 = -121.17700000
SETTING HC8 = 1.08678000
SETTING HCC8 = 110.81600000
SETTING DIH8 = -0.00000000D+00
SETTING HC9 = 1.09326800
SETTING HCC9 = 108.94400000
SETTING DIH9 = -56.79900000
SETTING HC10 = 1.09326000
SETTING HCC10 = 108.94500000
SETTING DIH10 = 56.79900000
SETTING HC11 = 1.08645700
SETTING HCC11 = 111.68100000
SETTING DIH11 = -180.00000000

Recomputing integrals since basis changed

Using spherical harmonics

Library entry C S cc-pVDZ-F12 selected for orbital group 1
Library entry C P cc-pVDZ-F12 selected for orbital group 1
Library entry C D cc-pVDZ-F12 selected for orbital group 1
Library entry C D vdz-f12-diff selected for orbital group 1
Library entry O S cc-pVDZ-F12 selected for orbital group 2
Library entry O P cc-pVDZ-F12 selected for orbital group 2
Library entry O D cc-pVDZ-F12 selected for orbital group 2
Library entry O D vdz-f12-diff selected for orbital group 2
Library entry H S cc-pVDZ-F12 selected for orbital group 3
Library entry H P cc-pVDZ-F12 selected for orbital group 3
Library entry H P vdz-f12-diff selected for orbital group 3

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: 3.0042522 4.3187640 8.8158333 GHz (calculated with average atomic masses)

Point group C1

ATOMIC COORDINATES

NR ATOM CHARGE X Y Z

1 C 6.00 0.000000077 -1.121630292 -3.412344262
2 C 6.00 0.000000316 0.087210544 -0.876473281
3 C 6.00 0.000000666 2.838450337 -0.443425296
4 O 8.00 0.000000203 -1.404591648 0.992674764
5 O 8.00 0.000000418 -0.349274333 3.378294479
6 H 1.00 -1.658658099 -0.521446808 -4.485613194
7 H 1.00 1.658655284 -0.521448309 -4.485611350
8 H 1.00 -0.000000166 -3.168525981 -3.245102704
9 H 1.00 -1.635081784 3.334628020 0.717856095
10 H 1.00 1.635061561 3.334658679 0.717846449
11 H 1.00 0.000000728 3.884369016 -2.210145163

Bond lengths in Bohr (Angstrom)

1-2 2.809259298 1-6 2.064769566 1-7 2.064765786 1-8 2.053716558 2-3 2.785112377
( 1.486596000) ( 1.092629000) ( 1.092627000) ( 1.086780000) ( 1.473818000)

2- 4 2.391482426 3- 9 2.065977101 3-10 2.065961983 3-11 2.053106176 4- 5 2.608615737
( 1.265518000) ( 1.093268000) ( 1.093260000) ( 1.086457000) ( 1.380420000)

Bond angles

1-2-3 124.43200000 1-2-4 115.91900000 2-1-6 110.12900000 2-1-7 110.12900000

2- 1- 8 110.81600000 2- 3- 9 108.94400000 2- 3-10 108.94500000 2- 3-11 111.68100000

2-4-5 117.54300000 3-2-4 119.64900000 6-1-7 106.89547495 6-1-8 109.39276030

7- 1- 8 109.39276030 9- 3-10 104.63882434 9- 3-11 111.18269158 10- 3-11 111.18213967

BASIS DATA

Nr Sym Nuc Type Exponents Contraction coefficients

1.1 A 1 1s 8236.000000 0.000531 -0.000113 0.000000 0.000000
2.1 A 1235.000000 0.004108 -0.000878 0.000000 0.000000
3.1 A 280.800000 0.021087 -0.004540 0.000000 0.000000
4.1 A 79.270000 0.081853 -0.018133 0.000000 0.000000
25.590000 0.234817 -0.055760 0.000000 0.000000
8.997000 0.434401 -0.126895 0.000000 0.000000
3.319000 0.346129 -0.170352 0.000000 0.000000
0.905900 0.039378 0.140382 1.000000 0.000000
0.364300 -0.008983 0.598684 0.000000 0.000000
0.128500 0.002385 0.395389 0.000000 1.000000
5.1 A 1 1s 0.044020 1.000000
6.1 A 1 2px 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
7.1 A 1 2py 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
8.1 A 1 2pz 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
9.1 A 1 2px 18.710000 0.000000
4.133000 0.000000
1.200000 1.000000
0.382700 0.000000
0.120900 0.000000
10.1 A 1 2py 18.710000 0.000000
4.133000 0.000000
1.200000 1.000000
0.382700 0.000000
0.120900 0.000000
11.1 A 1 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 1.000000
0.382700 0.000000
0.120900 0.000000
12.1 A 1 2px 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
13.1 A 1 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
14.1 A 1 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
15.1 A 1 2px 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
16.1 A 1 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
17.1 A 1 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
18.1 A 1 2px 0.035690 1.000000
19.1 A 1 2py 0.035690 1.000000
20.1 A 1 2pz 0.035690 1.000000
21.1 A 1 3d0 0.994600 1.000000
22.1 A 1 3d2- 0.994600 1.000000
23.1 A 1 3d1+ 0.994600 1.000000
24.1 A 1 3d2+ 0.994600 1.000000
25.1 A 1 3d1- 0.994600 1.000000
26.1 A 1 3d0 0.297700 1.000000
27.1 A 1 3d2- 0.297700 1.000000
28.1 A 1 3d1+ 0.297700 1.000000
29.1 A 1 3d2+ 0.297700 1.000000
30.1 A 1 3d1- 0.297700 1.000000
31.1 A 1 3d0 0.096800 1.000000
32.1 A 1 3d2- 0.096800 1.000000
33.1 A 1 3d1+ 0.096800 1.000000
34.1 A 1 3d2+ 0.096800 1.000000
35.1 A 1 3d1- 0.096800 1.000000
36.1 A 2 1s 8236.000000 0.000531 -0.000113 0.000000 0.000000
37.1 A 1235.000000 0.004108 -0.000878 0.000000 0.000000
38.1 A 280.800000 0.021087 -0.004540 0.000000 0.000000
39.1 A 79.270000 0.081853 -0.018133 0.000000 0.000000
25.590000 0.234817 -0.055760 0.000000 0.000000
8.997000 0.434401 -0.126895 0.000000 0.000000
3.319000 0.346129 -0.170352 0.000000 0.000000
0.905900 0.039378 0.140382 1.000000 0.000000
0.364300 -0.008983 0.598684 0.000000 0.000000
0.128500 0.002385 0.395389 0.000000 1.000000
40.1 A 2 1s 0.044020 1.000000
41.1 A 2 2px 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
42.1 A 2 2py 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
43.1 A 2 2pz 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
44.1 A 2 2px 18.710000 0.000000
4.133000 0.000000
1.200000 1.000000
0.382700 0.000000
0.120900 0.000000
45.1 A 2 2py 18.710000 0.000000
4.133000 0.000000
1.200000 1.000000
0.382700 0.000000
0.120900 0.000000
46.1 A 2 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 1.000000
0.382700 0.000000
0.120900 0.000000
47.1 A 2 2px 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
48.1 A 2 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
49.1 A 2 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
50.1 A 2 2px 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
51.1 A 2 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
52.1 A 2 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
53.1 A 2 2px 0.035690 1.000000
54.1 A 2 2py 0.035690 1.000000
55.1 A 2 2pz 0.035690 1.000000
56.1 A 2 3d0 0.994600 1.000000
57.1 A 2 3d2- 0.994600 1.000000
58.1 A 2 3d1+ 0.994600 1.000000
59.1 A 2 3d2+ 0.994600 1.000000
60.1 A 2 3d1- 0.994600 1.000000
61.1 A 2 3d0 0.297700 1.000000
62.1 A 2 3d2- 0.297700 1.000000
63.1 A 2 3d1+ 0.297700 1.000000
64.1 A 2 3d2+ 0.297700 1.000000
65.1 A 2 3d1- 0.297700 1.000000
66.1 A 2 3d0 0.096800 1.000000
67.1 A 2 3d2- 0.096800 1.000000
68.1 A 2 3d1+ 0.096800 1.000000
69.1 A 2 3d2+ 0.096800 1.000000
70.1 A 2 3d1- 0.096800 1.000000
71.1 A 3 1s 8236.000000 0.000531 -0.000113 0.000000 0.000000
72.1 A 1235.000000 0.004108 -0.000878 0.000000 0.000000
73.1 A 280.800000 0.021087 -0.004540 0.000000 0.000000
74.1 A 79.270000 0.081853 -0.018133 0.000000 0.000000
25.590000 0.234817 -0.055760 0.000000 0.000000
8.997000 0.434401 -0.126895 0.000000 0.000000
3.319000 0.346129 -0.170352 0.000000 0.000000
0.905900 0.039378 0.140382 1.000000 0.000000
0.364300 -0.008983 0.598684 0.000000 0.000000
0.128500 0.002385 0.395389 0.000000 1.000000
75.1 A 3 1s 0.044020 1.000000
76.1 A 3 2px 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
77.1 A 3 2py 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
78.1 A 3 2pz 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
79.1 A 3 2px 18.710000 0.000000
4.133000 0.000000
1.200000 1.000000
0.382700 0.000000
0.120900 0.000000
80.1 A 3 2py 18.710000 0.000000
4.133000 0.000000
1.200000 1.000000
0.382700 0.000000
0.120900 0.000000
81.1 A 3 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 1.000000
0.382700 0.000000
0.120900 0.000000
82.1 A 3 2px 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
83.1 A 3 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
84.1 A 3 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
85.1 A 3 2px 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
86.1 A 3 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
87.1 A 3 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
88.1 A 3 2px 0.035690 1.000000
89.1 A 3 2py 0.035690 1.000000
90.1 A 3 2pz 0.035690 1.000000
91.1 A 3 3d0 0.994600 1.000000
92.1 A 3 3d2- 0.994600 1.000000
93.1 A 3 3d1+ 0.994600 1.000000
94.1 A 3 3d2+ 0.994600 1.000000
95.1 A 3 3d1- 0.994600 1.000000
96.1 A 3 3d0 0.297700 1.000000
97.1 A 3 3d2- 0.297700 1.000000
98.1 A 3 3d1+ 0.297700 1.000000
99.1 A 3 3d2+ 0.297700 1.000000
100.1 A 3 3d1- 0.297700 1.000000
101.1 A 3 3d0 0.096800 1.000000
102.1 A 3 3d2- 0.096800 1.000000
103.1 A 3 3d1+ 0.096800 1.000000
104.1 A 3 3d2+ 0.096800 1.000000
105.1 A 3 3d1- 0.096800 1.000000
106.1 A 4 1s 15330.000000 0.000508 -0.000115 0.000000 0.000000
107.1 A 2299.000000 0.003929 -0.000895 0.000000 0.000000
108.1 A 522.400000 0.020243 -0.004636 0.000000 0.000000
109.1 A 147.300000 0.079181 -0.018724 0.000000 0.000000
47.550000 0.230687 -0.058463 0.000000 0.000000
16.760000 0.433118 -0.136463 0.000000 0.000000
6.207000 0.350260 -0.175740 0.000000 0.000000
1.752000 0.042728 0.160934 1.000000 0.000000
0.688200 -0.008154 0.603418 0.000000 0.000000
0.238400 0.002381 0.378765 0.000000 1.000000
110.1 A 4 1s 0.073760 1.000000
111.1 A 4 2px 34.460000 0.015928
7.749000 0.099740
2.280000 0.310492
0.715600 0.491026
0.214000 0.336337
112.1 A 4 2py 34.460000 0.015928
7.749000 0.099740
2.280000 0.310492
0.715600 0.491026
0.214000 0.336337
113.1 A 4 2pz 34.460000 0.015928
7.749000 0.099740
2.280000 0.310492
0.715600 0.491026
0.214000 0.336337
114.1 A 4 2px 34.460000 0.000000
7.749000 0.000000
2.280000 1.000000
0.715600 0.000000
0.214000 0.000000
115.1 A 4 2py 34.460000 0.000000
7.749000 0.000000
2.280000 1.000000
0.715600 0.000000
0.214000 0.000000
116.1 A 4 2pz 34.460000 0.000000
7.749000 0.000000
2.280000 1.000000
0.715600 0.000000
0.214000 0.000000
117.1 A 4 2px 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 1.000000
0.214000 0.000000
118.1 A 4 2py 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 1.000000
0.214000 0.000000
119.1 A 4 2pz 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 1.000000
0.214000 0.000000
120.1 A 4 2px 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 0.000000
0.214000 1.000000
121.1 A 4 2py 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 0.000000
0.214000 1.000000
122.1 A 4 2pz 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 0.000000
0.214000 1.000000
123.1 A 4 2px 0.059740 1.000000
124.1 A 4 2py 0.059740 1.000000
125.1 A 4 2pz 0.059740 1.000000
126.1 A 4 3d0 1.471200 1.000000
127.1 A 4 3d2- 1.471200 1.000000
128.1 A 4 3d1+ 1.471200 1.000000
129.1 A 4 3d2+ 1.471200 1.000000
130.1 A 4 3d1- 1.471200 1.000000
131.1 A 4 3d0 0.479900 1.000000
132.1 A 4 3d2- 0.479900 1.000000
133.1 A 4 3d1+ 0.479900 1.000000
134.1 A 4 3d2+ 0.479900 1.000000
135.1 A 4 3d1- 0.479900 1.000000
136.1 A 4 3d0 0.156200 1.000000
137.1 A 4 3d2- 0.156200 1.000000
138.1 A 4 3d1+ 0.156200 1.000000
139.1 A 4 3d2+ 0.156200 1.000000
140.1 A 4 3d1- 0.156200 1.000000
141.1 A 5 1s 15330.000000 0.000508 -0.000115 0.000000 0.000000
142.1 A 2299.000000 0.003929 -0.000895 0.000000 0.000000
143.1 A 522.400000 0.020243 -0.004636 0.000000 0.000000
144.1 A 147.300000 0.079181 -0.018724 0.000000 0.000000
47.550000 0.230687 -0.058463 0.000000 0.000000
16.760000 0.433118 -0.136463 0.000000 0.000000
6.207000 0.350260 -0.175740 0.000000 0.000000
1.752000 0.042728 0.160934 1.000000 0.000000
0.688200 -0.008154 0.603418 0.000000 0.000000
0.238400 0.002381 0.378765 0.000000 1.000000
145.1 A 5 1s 0.073760 1.000000
146.1 A 5 2px 34.460000 0.015928
7.749000 0.099740
2.280000 0.310492
0.715600 0.491026
0.214000 0.336337
147.1 A 5 2py 34.460000 0.015928
7.749000 0.099740
2.280000 0.310492
0.715600 0.491026
0.214000 0.336337
148.1 A 5 2pz 34.460000 0.015928
7.749000 0.099740
2.280000 0.310492
0.715600 0.491026
0.214000 0.336337
149.1 A 5 2px 34.460000 0.000000
7.749000 0.000000
2.280000 1.000000
0.715600 0.000000
0.214000 0.000000
150.1 A 5 2py 34.460000 0.000000
7.749000 0.000000
2.280000 1.000000
0.715600 0.000000
0.214000 0.000000
151.1 A 5 2pz 34.460000 0.000000
7.749000 0.000000
2.280000 1.000000
0.715600 0.000000
0.214000 0.000000
152.1 A 5 2px 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 1.000000
0.214000 0.000000
153.1 A 5 2py 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 1.000000
0.214000 0.000000
154.1 A 5 2pz 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 1.000000
0.214000 0.000000
155.1 A 5 2px 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 0.000000
0.214000 1.000000
156.1 A 5 2py 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 0.000000
0.214000 1.000000
157.1 A 5 2pz 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 0.000000
0.214000 1.000000
158.1 A 5 2px 0.059740 1.000000
159.1 A 5 2py 0.059740 1.000000
160.1 A 5 2pz 0.059740 1.000000
161.1 A 5 3d0 1.471200 1.000000
162.1 A 5 3d2- 1.471200 1.000000
163.1 A 5 3d1+ 1.471200 1.000000
164.1 A 5 3d2+ 1.471200 1.000000
165.1 A 5 3d1- 1.471200 1.000000
166.1 A 5 3d0 0.479900 1.000000
167.1 A 5 3d2- 0.479900 1.000000
168.1 A 5 3d1+ 0.479900 1.000000
169.1 A 5 3d2+ 0.479900 1.000000
170.1 A 5 3d1- 0.479900 1.000000
171.1 A 5 3d0 0.156200 1.000000
172.1 A 5 3d2- 0.156200 1.000000
173.1 A 5 3d1+ 0.156200 1.000000
174.1 A 5 3d2+ 0.156200 1.000000
175.1 A 5 3d1- 0.156200 1.000000
176.1 A 6 1s 33.870000 0.006068 0.000000 0.000000
177.1 A 5.095000 0.045308 0.000000 0.000000
178.1 A 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
179.1 A 6 2px 1.104600 1.000000
180.1 A 6 2py 1.104600 1.000000
181.1 A 6 2pz 1.104600 1.000000
182.1 A 6 2px 0.284500 1.000000
183.1 A 6 2py 0.284500 1.000000
184.1 A 6 2pz 0.284500 1.000000
185.1 A 6 2px 0.074300 1.000000
186.1 A 6 2py 0.074300 1.000000
187.1 A 6 2pz 0.074300 1.000000
188.1 A 7 1s 33.870000 0.006068 0.000000 0.000000
189.1 A 5.095000 0.045308 0.000000 0.000000
190.1 A 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
191.1 A 7 2px 1.104600 1.000000
192.1 A 7 2py 1.104600 1.000000
193.1 A 7 2pz 1.104600 1.000000
194.1 A 7 2px 0.284500 1.000000
195.1 A 7 2py 0.284500 1.000000
196.1 A 7 2pz 0.284500 1.000000
197.1 A 7 2px 0.074300 1.000000
198.1 A 7 2py 0.074300 1.000000
199.1 A 7 2pz 0.074300 1.000000
200.1 A 8 1s 33.870000 0.006068 0.000000 0.000000
201.1 A 5.095000 0.045308 0.000000 0.000000
202.1 A 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
203.1 A 8 2px 1.104600 1.000000
204.1 A 8 2py 1.104600 1.000000
205.1 A 8 2pz 1.104600 1.000000
206.1 A 8 2px 0.284500 1.000000
207.1 A 8 2py 0.284500 1.000000
208.1 A 8 2pz 0.284500 1.000000
209.1 A 8 2px 0.074300 1.000000
210.1 A 8 2py 0.074300 1.000000
211.1 A 8 2pz 0.074300 1.000000
212.1 A 9 1s 33.870000 0.006068 0.000000 0.000000
213.1 A 5.095000 0.045308 0.000000 0.000000
214.1 A 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
215.1 A 9 2px 1.104600 1.000000
216.1 A 9 2py 1.104600 1.000000
217.1 A 9 2pz 1.104600 1.000000
218.1 A 9 2px 0.284500 1.000000
219.1 A 9 2py 0.284500 1.000000
220.1 A 9 2pz 0.284500 1.000000
221.1 A 9 2px 0.074300 1.000000
222.1 A 9 2py 0.074300 1.000000
223.1 A 9 2pz 0.074300 1.000000
224.1 A 10 1s 33.870000 0.006068 0.000000 0.000000
225.1 A 5.095000 0.045308 0.000000 0.000000
226.1 A 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
227.1 A 10 2px 1.104600 1.000000
228.1 A 10 2py 1.104600 1.000000
229.1 A 10 2pz 1.104600 1.000000
230.1 A 10 2px 0.284500 1.000000
231.1 A 10 2py 0.284500 1.000000
232.1 A 10 2pz 0.284500 1.000000
233.1 A 10 2px 0.074300 1.000000
234.1 A 10 2py 0.074300 1.000000
235.1 A 10 2pz 0.074300 1.000000
236.1 A 11 1s 33.870000 0.006068 0.000000 0.000000
237.1 A 5.095000 0.045308 0.000000 0.000000
238.1 A 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
239.1 A 11 2px 1.104600 1.000000
240.1 A 11 2py 1.104600 1.000000
241.1 A 11 2pz 1.104600 1.000000
242.1 A 11 2px 0.284500 1.000000
243.1 A 11 2py 0.284500 1.000000
244.1 A 11 2pz 0.284500 1.000000
245.1 A 11 2px 0.074300 1.000000
246.1 A 11 2py 0.074300 1.000000
247.1 A 11 2pz 0.074300 1.000000

NUCLEAR CHARGE: 40
NUMBER OF PRIMITIVE AOS: 319
NUMBER OF SYMMETRY AOS: 304
NUMBER OF CONTRACTIONS: 247 ( 247A )
NUMBER OF CORE ORBITALS: 5 ( 5A )
NUMBER OF VALENCE ORBITALS: 26 ( 26A )

NUCLEAR REPULSION ENERGY 179.40551589

Eigenvalues of metric

1 0.232E-04 0.413E-04 0.503E-04 0.783E-04 0.911E-04 0.125E-03 0.150E-03 0.151E-03

Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12

2142.765 MB (compressed) written to integral file ( 50.0%)

Node minimum: 245.891 MB, node maximum: 312.476 MB

NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 58629648. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15992000 RECORD LENGTH: 524288

Memory used in sort: 16.55 MW

SORT1 READ 536243675. AND WROTE 54953666. INTEGRALS IN 160 RECORDS. CPU TIME: 8.19 SEC, REAL TIME: 8.55 SEC
SORT2 READ 439704605. AND WROTE 469052506. INTEGRALS IN 8000 RECORDS. CPU TIME: 0.99 SEC, REAL TIME: 1.29 SEC

Node minimum: 58618164. Node maximum: 58644964. integrals

OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 32.38 500 610 700 900 950 970 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 * 11.92 11.80
REAL TIME * 14.73 SEC
DISK USED * 32.87 MB (local), 7.63 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: 20+ 20- 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: 31

Molecular orbital dump at record 2100.2

Initial occupancy: 20

ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -266.61804278 546.044978 -0.00001 0.68992 -3.83096 0 start
2 0.000D+00 0.531D-02 -266.69314797 547.190135 0.00000 0.83872 -2.01443 1 diag
3 0.818D-02 0.411D-02 -266.75125897 546.804158 0.00000 0.67810 -2.65419 2 diag
4 0.336D-02 0.740D-03 -266.75534744 546.766403 0.00000 0.69336 -2.54815 3 diag
5 0.999D-03 0.240D-03 -266.75618255 546.882201 0.00000 0.69882 -2.53343 4 diag
6 0.498D-03 0.100D-03 -266.75633270 546.847557 0.00000 0.69818 -2.51912 5 diag
7 0.204D-03 0.355D-04 -266.75635424 546.876921 0.00000 0.70094 -2.51783 6 diag
8 0.860D-04 0.123D-04 -266.75635578 546.872298 0.00000 0.70012 -2.51637 7 diag
9 0.254D-04 0.526D-05 -266.75635598 546.874699 0.00000 0.70064 -2.51682 8 diag
10 0.852D-05 0.174D-05 -266.75635600 546.875050 0.00000 0.70062 -2.51677 9 orth
11 0.353D-05 0.533D-06 -266.75635601 546.874719 0.00000 0.70065 -2.51682 0 orth

Final occupancy: 20

!RHF STATE 1.1 Energy -266.756356008432
Nuclear energy 179.40551589
One-electron energy -719.59923142
Two-electron energy 273.43735952
Virial quotient -1.00116516
!RHF STATE 1.1 Dipole moment 0.00000052 0.70064543 -2.51682487
Dipole moment /Debye 0.00000133 1.78074641 -6.39671176

ELECTRON ORBITALS
=================

Orbital Occupation Energy Coefficients
1.1 2.00000 -20.67678 4 1s 0.99870
2.1 2.00000 -20.50403 5 1s 0.99870
3.1 2.00000 -11.38509 2 1s 0.99855
4.1 2.00000 -11.27391 1 1s 0.99796
5.1 2.00000 -11.25806 3 1s 0.99796
6.1 2.00000 -1.51890 2 1s 0.31789 4 1s 0.79598 5 1s 0.32632
7.1 2.00000 -1.18170 2 1s -0.45137 4 2pz 0.34880 5 1s 0.69006
8.1 2.00000 -1.06516 1 1s 0.38606 2 1s 0.28450 3 1s 0.48613 4 1s -0.32873 5 1s 0.35915
9.1 2.00000 -1.00581 1 1s 0.58963 1 1s -0.29300 3 1s -0.50942 3 1s 0.28690 6 1s 0.25302
7 1s 0.25302 8 1s 0.26456
10.1 2.00000 -0.79232 2 1s 0.49943 2 1s -0.25648 3 1s -0.27210 3 2py -0.25609 4 1s -0.35472
4 2py 0.40761 4 2pz -0.26502 5 1s 0.26157 11 1s -0.26719
11.1 2.00000 -0.70650 1 2py -0.26621 1 2pz -0.31917 2 1s 0.30140 2 2pz 0.45152 3 2pz 0.27380
4 2py 0.42430 8 1s 0.30655
12.1 2.00000 -0.68190 1 2pz 0.27705 2 2py -0.41396 3 2py 0.32605 4 2pz -0.38616 5 1s 0.29066
5 2pz 0.26405
13.1 2.00000 -0.67753 1 2px 0.31475 2 2px 0.35653 3 2px 0.27577 4 2px 0.54209 6 1s -0.25453
7 1s 0.25455
14.1 2.00000 -0.59662 1 2px 0.58824 4 2px -0.31223 6 1s -0.52662 6 1s 0.25307 7 1s 0.52658
7 1s -0.25305
15.1 2.00000 -0.59608 1 2py -0.35830 1 2pz 0.25401 3 2py -0.30299 3 2pz 0.33553 4 2pz 0.25162
6 1s -0.25086 7 1s -0.25095 8 1s 0.42481 11 1s -0.49270
16.1 2.00000 -0.57691 1 2py 0.43035 3 2pz 0.49857 4 2py -0.25606 8 1s -0.47562 9 1s 0.29195
10 1s 0.29200 11 1s -0.48044 11 1s 0.25415
17.1 2.00000 -0.56906 3 2px 0.59228 4 2px -0.42669 9 1s -0.50928 10 1s 0.50925
18.1 2.00000 -0.52772 1 2pz 0.36254 2 2py -0.34137 2 2pz -0.29374 3 2py 0.34662 4 2py 0.42510
4 2pz 0.33895 5 2pz -0.36990
19.1 2.00000 -0.39726 4 2py -0.30085 5 2py 0.85426 5 2pz -0.30869
20.1 2.00000 -0.37092 2 2px -0.30313 4 2px -0.31139 5 2px 0.84663
21.1 0.00000 0.03229 1 1s 1.56411 1 1s 9.37958 1 2pz 0.66901 1 2py 0.40982 1 2pz 2.89407
2 1s -2.21575 2 1s -15.90963 2 2py 0.46219 2 2py 1.78909 2 2pz 2.07247
2 3d2+ 0.44453 2 3d1- -0.58796 3 1s 3.09573 3 2py -0.50569 3 2pz -0.65937
3 2py -1.67673 3 2pz 0.83032 3 3d0 0.27361 3 3d2+ -0.28609 3 3d1- -0.31073
4 1s 0.74756 4 2pz -0.40284 4 2pz -1.81182 5 1s 1.75833 5 2py -0.63059
5 2pz -0.57765 6 1s -0.46244 7 1s -0.46245 8 1s 0.34604 8 2py 0.30872
8 2pz -0.30453 9 1s 1.31984 9 2px 0.32074 9 2pz -0.57443 10 1s 1.31985
10 2px -0.32073 10 2pz -0.57444 11 1s -1.39556 11 2pz -0.40231
22.1 0.00000 0.04520 1 1s 1.38853 1 1s 7.24201 1 2py -0.72491 1 2py 1.31457 1 2pz 1.61147
1 3d1- -0.26929 2 1s 0.97795 2 1s 4.66176 2 2py 0.36615 2 2py 3.75411
2 2pz 3.19667 2 3d0 0.37279 2 3d1- -0.42645 3 1s -1.12330 3 1s -11.37016
3 2pz 0.63769 3 2py 3.23586 3 2pz -1.05069 3 3d0 -0.30849 4 1s -1.64435
4 2py -0.82657 4 2pz -0.31696 5 1s 0.67499 6 1s -0.70986 6 2py -0.29009
7 1s -0.70984 7 2py -0.29009 8 1s -1.76919 8 2py -0.70157 9 1s 0.40911
9 2pz 0.30707 10 1s 0.40914 10 2pz 0.30707 11 1s 2.12344 11 2py -0.38059
11 2pz 0.58260
23.1 0.00000 0.05331 1 2px -0.61173 1 2px 3.35226 1 3d2- -0.63655 1 3d1+ 0.39994 2 2px -2.81748
2 3d2- 0.56923 3 2px -0.69559 3 2px 2.42388 3 3d2- 0.48445 3 3d1+ -0.32344
4 2px 0.30261 6 1s -1.94809 6 2px -1.07617 7 1s 1.94810 7 2px -1.07617
8 2px -0.90906 9 1s -0.80152 9 2px -0.63897 9 2py 0.30254 10 1s 0.80153
10 2px -0.63897 10 2py -0.30255 11 2px -0.83346
24.1 0.00000 0.06380 1 1s -1.84964 1 2py -1.33270 1 2pz 0.43757 1 2py 4.05062 1 2pz -1.59766
1 3d2+ -1.24733 2 1s -7.78007 2 2pz -0.63196 2 2py -3.38655 2 2pz 0.60457
2 3d1- 1.49793 3 1s 0.52297 3 1s 4.85187 3 2py -1.68568 3 2pz -1.15274
3 3d2+ 0.50819 3 3d1- 0.59597 4 1s 0.27361 4 1s 3.19111 4 2py 0.28774
4 2pz -1.61947 5 1s 1.14779 6 1s 2.22321 6 2px 0.25888 6 2py -1.00160
6 2pz 0.89507 7 1s 2.22321 7 2px -0.25888 7 2py -1.00160 7 2pz 0.89507
8 1s -4.26510 8 2py -1.50925 9 1s -1.46237 9 2pz 0.54885 10 1s -1.46241
10 2pz 0.54885 11 1s 1.85168 11 2pz 0.87937
25.1 0.00000 0.07861 1 1s 1.94932 1 1s 8.04534 1 2py 0.33609 1 2py 1.58373 1 2pz 2.77875
2 1s -1.36317 2 1s -18.91662 2 2py -3.33003 2 2pz 1.38527 2 3d2+ 0.32219
3 1s 2.13954 3 1s 11.79769 3 2pz 0.46523 3 2py -2.34184 3 2pz -1.94439
4 1s 2.42981 4 2py 1.16342 5 1s -1.17510 5 2pz 0.26805 6 1s -1.01919
6 2px -0.25736 7 1s -1.01920 7 2px 0.25737 9 1s -1.52532 9 2px -0.31672
9 2pz 0.45033 10 1s -1.52531 10 2px 0.31669 10 2pz 0.45034 11 2pz 0.48237
26.1 0.00000 0.08212 1 2px 0.42677 1 2px -2.75828 1 3d2- 0.41759 2 2px -0.28702 2 3d2- -0.27481
3 2px -0.40132 3 2px 3.46572 3 3d1+ -0.37040 4 2px 0.25955 5 2px -0.40093
6 1s 1.29112 6 2px 0.75198 6 2pz 0.30493 7 1s -1.29107 7 2px 0.75198
7 2pz -0.30491 8 2px 0.76218 9 1s -1.75108 9 2px -1.27272 10 1s 1.75113
10 2px -1.27272 11 2px -0.61609
27.1 0.00000 0.08550 2 2px 0.59900 2 2px 0.34167 2 2px 1.96108 3 2px -0.93189 4 2px -0.45803
4 2px -0.90193 6 1s -0.26299 6 2px -0.29162 7 1s 0.26302 7 2px -0.29161
28.1 0.00000 0.08886 1 1s 0.96620 1 1s 5.18461 1 2py -0.70223 1 2py 3.52982 1 2pz -0.80041
1 3d0 0.27490 1 3d1- -0.25735 2 1s 0.81866 2 1s -11.86345 2 2py 1.10715
2 2py -2.68388 3 1s -0.36945 3 1s 8.18815 3 2py 1.02183 3 2pz -1.01231
3 2py -2.07923 3 2pz 4.50233 3 3d0 1.08205 3 3d2+ -0.25864 3 3d1- -0.35066
4 1s 0.39545 4 2pz -1.82361 5 1s 0.44363 5 2py -0.82226 5 2pz -0.25901
6 2pz 0.67110 7 2pz 0.67110 8 1s -1.67704 8 2py -0.73313 8 2pz -0.26341
9 1s 0.73500 9 2py -0.26272 9 2pz -1.37064 10 1s 0.73504 10 2py -0.26272
10 2pz -1.37067 11 1s -4.04280 11 2py 0.94905 11 2pz -1.00732
29.1 0.00000 0.10867 1 1s 1.03570 1 1s 2.58046 1 2py -0.59277 1 2pz 1.09930 1 2py 4.59951
1 2pz -1.63790 1 3d0 0.66825 1 3d2+ 0.33737 1 3d1- -0.34411 2 1s -0.45571
2 1s -22.85316 2 2py 1.50850 2 2pz 0.42620 2 2py -11.94518 2 2pz 2.69778
2 3d0 -0.25963 2 3d1- -1.23648 3 1s -0.73331 3 1s 18.75610 3 2py 0.99520
4 1s 2.61862 4 2py 1.88885 4 2pz -1.64201 5 1s -0.77734 5 2pz 0.38413
6 1s 1.10336 6 2pz 0.97937 7 1s 1.10335 7 2pz 0.97935 8 1s 0.28937
8 2py -0.49245 8 2pz -0.64370 9 2py -0.82844 9 2pz -0.25315 10 2py -0.82840
10 2pz -0.25314 11 1s -1.24483 11 2py -0.42311 11 2pz -0.52075
30.1 0.00000 0.11177 1 2px 0.76703 1 2px -3.61287 1 3d2- 0.73503 2 2px -0.27952 2 2px -0.48363
2 2px 7.35672 2 3d2- -0.31132 2 3d1+ 0.52996 3 2px 1.08417 3 2px -3.24908
3 3d2- -0.48357 4 2px -2.03007 5 2px 0.27778 6 1s 1.02924 6 2px 0.27067
6 2py 0.40770 6 2pz 0.47455 7 1s -1.02932 7 2px 0.27067 7 2py -0.40770
7 2pz -0.47459 8 2px 0.86467 9 1s 1.32597 9 2px 0.37684 9 2py -0.98546
10 1s -1.32601 10 2px 0.37685 10 2py 0.98549 11 2px 0.42511
31.1 0.00000 0.12660 1 1s -0.82185 1 1s 14.45824 1 2py -1.15337 1 2pz -0.81453 1 2py -2.75793
1 3d2+ 0.32526 1 3d1- -0.56249 2 1s -9.54209 2 2py -0.65188 2 2pz -1.05284
2 2py 9.21503 2 2pz 12.46923 2 3d0 1.85163 2 3d2+ 1.13164 2 3d1- -0.78722
3 1s 2.70787 3 1s -4.06649 3 2py -0.95648 3 2py -1.66379 3 2pz -4.74913
3 3d0 -0.41768 3 3d1- -0.33226 4 1s -0.46788 4 2py -1.69032 4 2pz -4.08157
4 3d0 0.25999 5 1s 0.31244 5 2py -0.85386 6 1s -1.25072 6 2px -0.36582
6 2py 0.34334 7 1s -1.25075 7 2px 0.36583 7 2py 0.34334 8 2py 0.34447
9 2px 0.52103 9 2py 0.35346 9 2pz 0.30078 10 2px -0.52102 10 2py 0.35348
10 2pz 0.30079 11 2py -0.28107
32.1 0.00000 0.14753 1 1s -3.57960 1 1s -8.22896 1 2py -0.51334 1 2pz -0.46712 1 2pz -2.82820
1 3d0 0.65580 1 3d2+ -0.31789 1 3d1- -0.82932 2 1s 1.13515 2 1s 17.95656
2 2py -1.76057 2 2pz -1.19807 2 2py -0.98985 2 2pz 2.96098 2 3d0 1.61350
2 3d2+ 0.38318 2 3d1- -0.29385 3 1s 0.97624 3 1s -7.57986 3 2py -1.32430
3 2pz 2.30516 3 2py 2.57824 3 2pz -2.69548 3 3d0 -0.78025 3 3d2+ 0.48742
3 3d1- 0.67429 4 1s -0.34127 4 1s -7.39826 4 2py -0.88529 4 2pz -1.39367
4 3d0 -0.42579 5 1s 0.25875 5 1s 2.42454 5 2py -0.26484 5 2pz -0.55897
6 2px -0.60292 6 2py -0.62374 6 2pz 0.31258 7 2px 0.60289 7 2py -0.62375
7 2pz 0.31259 8 1s 1.28556 8 2py 0.68905 8 2pz -0.58706 9 1s -1.75887
9 2px -0.31114 9 2pz 0.83827 10 1s -1.75891 10 2px 0.31113 10 2pz 0.83829
11 1s 0.30886 11 1s 5.86488 11 2py -0.98775 11 2pz 1.88955
33.1 0.00000 0.15143 1 2px 1.98228 1 2px -3.66598 1 3d1+ -1.04429 2 2px 4.84429 2 3d2- -0.87710
2 3d1+ -0.40222 3 2px -0.25093 3 2px -2.38546 3 3d2- -0.65768 4 2px -0.89968
6 1s 4.73889 6 2px 2.01955 6 2py -0.82347 6 2pz 0.87174 7 1s -4.73888
7 2px 2.01955 7 2py 0.82346 7 2pz -0.87173 8 2px 0.26260 9 1s -1.13333
9 2px -0.25429 9 2pz 0.41936 10 1s 1.13333 10 2px -0.25428 10 2pz -0.41935
11 2px 0.98451
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1 3d1- 0.32810 2 1s -4.87142 2 2py 1.00555 2 2pz 1.30724 2 2py -4.08669
2 2pz -1.21236 2 3d0 -1.07049 2 3d2+ -0.37753 3 1s 0.51316 3 1s 12.22567
3 2py 0.97358 3 2pz 0.28903 3 2py -2.41241 3 2pz 1.03858 3 3d0 0.66618
4 1s -0.39210 4 1s -6.35828 4 2py -0.36770 4 2pz -0.43445 4 2py -1.46199
4 2pz -3.77935 5 1s 0.40262 5 1s 7.74329 5 2pz -0.61029 5 2py -1.14411
5 2pz -2.75281 6 1s 2.28313 6 2px 0.70443 6 2pz 0.31737 7 1s 2.28315
7 2px -0.70444 7 2pz 0.31738 8 1s -1.01462 8 2py -0.74994 8 2pz -0.32126
9 1s -1.71704 9 2px -0.69466 9 2pz -0.25577 10 1s -1.71710 10 2px 0.69467
10 2pz -0.25577 11 1s -1.90532 11 2pz -0.25579
35.1 0.00000 0.17452 1 1s -4.60494 1 1s -28.61395 1 2py 2.07658 1 2py -1.96515 1 2pz -3.77400
1 3d2+ -0.38252 1 3d1- 0.95325 2 1s 15.80916 2 2pz 0.46070 2 2py -8.60865
2 2pz -12.19527 2 3d0 -0.84500 2 3d2+ -1.06960 2 3d1- 1.94292 3 1s 1.20538
3 1s 14.28637 3 2py 1.42738 3 2pz -0.70294 3 2py -2.19703 3 2pz 1.80467
3 3d0 0.36391 4 1s 0.29904 4 1s 6.18353 4 2pz 0.43634 4 2py 2.48015
4 2pz 5.46431 5 1s -7.14255 5 2pz 0.31128 5 2py 1.27369 5 2pz 2.59916
6 1s 2.64050 6 2px 0.53153 6 2pz 0.34062 7 1s 2.64050 7 2px -0.53153
7 2pz 0.34062 8 1s 0.26113 8 1s 3.91138 8 2py 0.27604 8 2py 1.40576
8 2pz 1.01055 9 1s -2.35525 9 2px -0.50939 9 2py 0.41065 9 2pz 0.28399
10 1s -2.35532 10 2px 0.50940 10 2py 0.41067 10 2pz 0.28399 11 1s -3.02425
11 2py 0.73136 11 2pz -0.83394
36.1 0.00000 0.19179 1 1s -3.00089 1 1s -16.18309 1 2py -2.54319 1 2pz -0.78377 1 2py 1.17952
1 2pz -2.71325 1 3d0 -0.75324 1 3d2+ -0.94337 2 1s 3.84854 2 1s 35.13710
2 2py -1.09442 2 2pz -0.58516 2 2py 0.69025 2 2pz -5.23969 2 3d0 0.55084
2 3d2+ -0.76360 2 3d1- 2.14386 3 1s -1.65192 3 1s -16.84681 3 2pz 1.52969
3 2py 3.48082 3 2pz -0.93564 3 3d0 -0.72593 3 3d2+ 0.46810 3 3d1- 0.91271
4 1s 1.58302 4 2py -0.26651 4 2pz 0.78251 4 2py -0.58622 4 2pz 3.66716
4 3d1- 0.25118 5 1s -4.51286 5 2pz 0.33533 5 2py 1.59798 5 2pz 2.16794
6 1s 2.63975 6 2px 0.96402 6 2py -1.20320 6 2pz 0.50958 7 1s 2.63978
7 2px -0.96403 7 2py -1.20320 7 2pz 0.50958 8 1s -6.44540 8 2py -3.42940
8 2pz 0.52580 9 1s -2.08270 9 2px -0.66823 9 2py 0.36835 9 2pz 1.42494
10 1s -2.08266 10 2px 0.66821 10 2py 0.36831 10 2pz 1.42496 11 1s 6.34157
11 2py -1.11999 11 2pz 2.40872
37.1 0.00000 0.19571 1 2px 1.16788 1 2px -0.36039 1 3d1+ 0.51400 2 2px 0.39989 2 2px 0.56364
2 3d1+ 0.81452 3 3d2- 0.41690 3 3d1+ -1.35352 4 2px -1.25662 5 2px 0.55721
6 1s 0.68130 6 2px 0.77117 6 2pz 0.77150 7 1s -0.68134 7 2px 0.77101
7 2pz -0.77162 8 2px -0.49334 9 1s -0.40902 9 2px 0.41617 9 2pz -0.71661
10 1s 0.41033 10 2px 0.41581 10 2pz 0.71631 11 2px -1.73043
38.1 0.00000 0.19578 1 1s 12.00397 1 2py -0.52140 1 2py 3.13017 1 2pz 2.19164 1 3d2+ -0.78198
1 3d1- -0.60122 2 1s -2.56428 2 1s -43.77537 2 2py -0.61410 2 2pz -1.90162
2 2py -6.50682 2 2pz 1.88063 2 3d0 0.43228 2 3d2+ 1.37090 2 3d1- 1.50144
3 1s 3.45754 3 1s 26.98759 3 2py -1.42674 3 2pz 1.51402 3 2py -3.83762
3 2pz -3.12855 3 3d1- 0.70725 4 1s 0.79615 4 1s 11.66256 4 2py 0.25931
4 2pz -0.43305 4 2py 1.85543 4 2pz -1.99334 5 1s -1.22437 5 2py -0.45456
5 2pz 1.21875 6 2px -0.52684 6 2py -0.64443 6 2pz 0.27887 7 2px 0.52711
7 2py -0.64441 7 2pz 0.27861 8 1s -1.85507 8 2py -0.33025 8 2pz -0.36266
9 1s -3.71788 9 2px -0.98371 9 2pz 0.90026 10 1s -3.71788 10 2px 0.98387
10 2pz 0.90051 11 1s 3.82636 11 2py -1.59635 11 2pz 2.62727
39.1 0.00000 0.20860 1 1s -1.15629 1 1s 4.89616 1 2py -2.12738 1 2pz 2.19181 1 2py 5.24941
1 2pz -0.84432 1 3d2+ -2.62501 2 1s -0.48307 2 1s -7.63374 2 2py 1.61687
2 2pz 0.67107 2 2py -5.11463 2 3d0 -0.33217 2 3d1- 1.98697 3 1s 0.54406
3 1s 1.90848 3 2py 1.68504 3 2pz -0.74804 3 2py -1.52811 3 3d2+ 1.38263
3 3d1- 1.15835 4 1s 0.38145 4 1s 5.88741 4 2py 2.68695 5 1s -0.77898
5 2py 0.97443 6 1s 4.38235 6 2px 0.81148 6 2py -1.78807 6 2pz 2.00939
7 1s 4.38233 7 2px -0.81146 7 2py -1.78807 7 2pz 2.00939 8 1s -9.49748
8 2py -2.76630 9 1s -2.15620 9 2px -0.41487 9 2py 0.86175 9 2pz 0.46804
10 1s -2.15622 10 2px 0.41486 10 2py 0.86177 10 2pz 0.46805 11 2py 2.57314
11 2pz 0.32824
40.1 0.00000 0.21876 1 2px 1.60718 1 2px -3.20614 1 3d2- 1.56101 1 3d1+ -0.78905 2 2px -1.00577
2 2px 1.06521 2 3d2- -0.82100 2 3d1+ -0.65234 3 2px 2.77013 3 2px -2.85816
3 3d2- -0.99451 3 3d1+ 1.56370 4 2px 1.18010 6 1s 5.36347 6 2px 2.60872
6 2py 0.25299 6 2pz 0.84593 7 1s -5.36348 7 2px 2.60873 7 2py -0.25302
7 2pz -0.84593 8 2px 2.18969 9 1s 5.02158 9 2px 2.43027 9 2py -0.98864
10 1s -5.02160 10 2px 2.43025 10 2py 0.98868 11 2px 2.37075
41.1 0.00000 0.22941 1 1s 3.37810 1 1s 0.67274 1 2py 3.34180 1 2py -1.93933 1 2pz 2.65295
1 3d0 -0.83114 1 3d2+ 1.13774 1 3d1- 1.67593 2 1s 0.31149 2 1s 5.31931
2 2py 1.50786 2 2pz 2.81854 2 2py -3.05355 2 2pz -2.21166 2 3d0 -1.96252
2 3d2+ -1.53687 2 3d1- 0.25555 3 1s -1.97271 3 1s -5.07791 3 2py 1.85151
3 2pz 2.19596 3 2py 2.38481 3 2pz -3.00892 3 3d0 -0.36477 3 3d2+ 0.81112
3 3d1- 1.10550 4 1s 6.47713 4 2pz 0.45932 4 2py 4.80505 4 2pz 7.09630
5 1s -0.33091 5 1s -7.04032 5 2pz 0.27466 5 2py 2.91459 5 2pz 1.25355
5 3d1- -0.28212 6 1s -2.29420 6 2px 0.82702 6 2py 1.19554 6 2pz -1.63462
7 1s -2.29495 7 2px -0.82662 7 2py 1.19543 7 2pz -1.63463 8 1s 0.28964
8 1s 3.97825 8 2py 1.84655 8 2pz 1.46713 9 1s -3.10391 9 2px -1.35560
9 2py 0.47608 9 2pz 1.36596 10 1s -3.10347 10 2px 1.35545 10 2py 0.47591
10 2pz 1.36596 11 1s 4.85052 11 2py -0.60106 11 2pz 1.56675
42.1 0.00000 0.22999 1 2px 1.69068 1 2px -3.02574 1 3d2- 1.54044 1 3d1+ -0.79673 2 2px 1.25082
2 3d2- -0.78742 2 3d1+ 1.20713 3 2px -0.69131 3 2px 1.37710 3 3d2- 0.36007
3 3d1+ -1.16092 4 2px -0.80718 4 3d1+ 0.28587 5 2px -1.40406 5 3d1+ 0.27732
6 1s 3.86961 6 2px 2.11552 6 2py 0.57030 6 2pz -0.32551 7 1s -3.86924
7 2px 2.11566 7 2py -0.57050 7 2pz 0.32577 8 2px 1.75526 9 1s -2.61476
9 2px -0.56579 9 2py 0.94536 10 1s 2.61526 10 2px -0.56600 10 2py -0.94545
11 2px -1.42999
43.1 0.00000 0.23802 1 2px 1.33245 1 2px -3.60668 1 3d2- 1.30204 2 2px -0.91309 2 2px 0.48294
2 3d1+ -0.25952 3 2px -1.92869 3 2px 3.97173 3 3d1+ -0.83791 4 2px 0.58353
6 1s 3.08543 6 2px 1.20541 6 2py 1.06042 6 2pz 1.78582 7 1s -3.08535
7 2px 1.20546 7 2py -1.06046 7 2pz -1.78574 8 2px 2.03958 9 1s -5.06966
9 2px -3.15002 9 2py 0.61570 9 2pz 0.68783 10 1s 5.06980 10 2px -3.15006
10 2py -0.61575 10 2pz -0.68787 11 2px -1.17047
44.1 0.00000 0.24582 1 1s -1.44088 1 1s -5.60996 1 2py 1.58163 1 2pz -0.46167 1 3d0 -0.62566
1 3d2+ 0.32335 1 3d1- 1.06120 2 1s -0.73059 2 1s 0.60289 2 2py 1.23333
2 2py -5.78078 2 2pz -5.18075 2 3d0 -1.20304 2 3d2+ -1.44097 2 3d1- 2.14887
3 1s -4.76378 3 1s 5.29753 3 2py 1.14748 3 2pz -1.85069 3 2py -0.26002
3 2pz 3.80986 3 3d0 2.02751 3 3d2+ -0.45252 3 3d1- 0.33742 4 1s 0.47572
4 1s 8.42495 4 2py 0.35348 4 2py 4.62502 4 2pz 0.37286 5 1s -4.25261
5 2py -0.81820 5 2pz 1.99653 6 1s 1.23903 6 2px 1.07627 6 2py 0.82014
7 1s 1.23898 7 2px -1.07624 7 2py 0.82013 8 1s -1.54412 8 2py -1.20110
8 2pz 0.27999 9 1s 1.17067 9 2px -0.45453 9 2py -0.29029 9 2pz -2.07652
10 1s 1.17076 10 2px 0.45452 10 2py -0.29026 10 2pz -2.07656 11 1s -3.75004
11 2py 1.79560
45.1 0.00000 0.24973 1 1s -0.27580 1 1s -3.52089 1 2py 1.60882 1 2pz -0.92507 1 3d0 0.70766
1 3d2+ 0.31864 1 3d1- -0.73588 2 1s -1.49052 2 1s -2.81188 2 2py 0.95393
2 2pz -2.55252 2 2py -5.61459 2 2pz 1.44423 2 3d0 -0.65431 2 3d2+ -1.20085
2 3d1- -0.72963 3 1s -2.47487 3 1s 7.76200 3 2pz 1.34757 3 2py 0.68556
3 2pz -1.27050 3 3d0 -1.25276 3 3d1- -1.31708 4 1s 0.33750 4 1s -1.54765
4 2py 0.50925 4 2pz -0.30759 4 2py 3.37539 4 2pz -2.62090 4 3d0 -0.48401
5 1s 0.34245 5 1s 1.62449 5 2py -0.26386 5 2py -2.63622 5 2pz -0.41965
5 3d1- 0.31651 6 2px -0.36435 6 2pz 0.73138 7 2px 0.36435 7 2pz 0.73139
8 1s 0.72198 8 2py -0.48340 8 2pz -2.22526 9 1s -0.26380 9 2px 0.63704
9 2pz 1.19685 10 1s -0.26380 10 2px -0.63706 10 2pz 1.19687 11 1s 0.43061
11 2py -2.56508 11 2pz -0.68160
46.1 0.00000 0.26429 1 1s -4.16790 1 1s 21.22133 1 2py -1.83429 1 2pz -3.53596 1 2py 0.47844
1 2pz -0.66989 1 3d0 -0.26508 1 3d2+ -0.57075 1 3d1- -0.51409 2 1s 1.23960
2 1s -34.81838 2 2py -1.67651 2 2pz -3.93906 2 2py -0.45833 2 2pz 14.14947
2 3d0 1.11088 2 3d2+ 1.00563 2 3d1- 1.64411 3 1s 1.29805 3 1s 6.39278
3 2py -1.32291 3 2pz 1.09310 3 2py -0.56173 3 2pz -4.70171 3 3d0 -0.62019
3 3d2+ 0.82185 3 3d1- 1.30693 4 1s 7.47674 4 2pz -0.59967 4 2py 2.80241
4 2pz -5.56550 4 3d1- -0.27688 5 1s 2.67554 5 2pz -0.34740 5 2py -0.48769
5 2pz -1.39295 6 2px -1.54582 6 2py 1.15273 6 2pz 0.85307 7 2px 1.54584
7 2py 1.15279 7 2pz 0.85303 8 1s -1.14720 8 2pz 0.99963 9 1s -1.77132
9 2px -0.38120 9 2py 0.26464 9 2pz 0.35498 10 1s -1.77136 10 2px 0.38117
10 2py 0.26464 10 2pz 0.35503 11 1s 6.40204 11 2py -0.87947 11 2pz 1.22115
47.1 0.00000 0.26494 1 2px 0.25322 1 2px 1.21057 1 3d2- -1.50068 1 3d1+ 0.78303 2 2px -3.91449
2 3d2- 1.85386 2 3d1+ -0.74418 3 2px -0.74485 3 2px 2.25040 3 3d2- 1.16328
4 2px 0.37550 4 2px 5.57435 4 3d2- 0.34136 5 2px -2.79564 5 3d1+ 0.28678
6 1s -0.90156 6 2py -1.00480 6 2pz 0.53853 7 1s 0.90150 7 2py 1.00476
7 2pz -0.53862 8 2px -1.35434 9 2py 0.55259 9 2pz -0.68144 10 2py -0.55256
10 2pz 0.68142 11 2px -1.31216
48.1 0.00000 0.26824 1 1s -4.59635 1 1s -16.60911 1 2py 0.92239 1 2pz -0.82379 1 2py -5.89113
1 3d0 -1.24025 1 3d2+ 0.42908 1 3d1- 0.98640 2 1s -4.96603 2 1s 43.24310
2 2py -5.01070 2 2pz -1.53849 2 2py 10.88286 2 2pz -2.19158 2 3d0 1.44689
2 3d1- 1.06663 3 1s 1.92352 3 1s -23.79364 3 2py -5.04293 3 2py 1.10165
3 2pz -2.97903 3 3d0 -2.22973 4 1s -4.39964 4 2py -2.01317 4 2pz 0.76148
5 1s -0.73041 5 2pz 0.96423 6 2px 0.74543 6 2py 0.39692 6 2pz -2.36398
7 2px -0.74541 7 2py 0.39690 7 2pz -2.36399 8 1s 2.32864 8 2py 0.67003
8 2pz 0.59572 9 1s -0.28118 9 2px 1.43960 9 2py 1.42889 9 2pz 1.93959
10 1s -0.28110 10 2px -1.43966 10 2py 1.42895 10 2pz 1.93959 11 1s 0.27781
11 1s 5.89182 11 2py -0.48968 11 2pz 1.71937
49.1 0.00000 0.27752 1 1s -1.26051 1 1s -6.97831 1 2pz 3.76179 1 2py 1.74696 1 2pz -1.15889
1 3d0 0.95866 1 3d1- -0.31449 2 1s -1.91855 2 1s -8.95919 2 2py 4.03567
2 2pz 1.25101 2 2py -6.89946 2 2pz -2.46662 2 3d0 -0.46421 2 3d2+ 0.83957
2 3d1- -1.38435 3 1s -3.45626 3 1s 8.40407 3 2py 1.77345 3 2pz 0.51871
3 2py 0.84633 3 3d2+ 0.38175 3 3d1- -0.28637 4 1s 0.44729 4 1s 4.18512
4 2pz -0.54404 4 2pz -1.71538 5 1s 1.03414 5 2py 0.52273 5 2pz 1.02125
6 1s 3.54400 6 2px 0.45660 6 2py -0.65129 6 2pz 0.92174 7 1s 3.54406
7 2px -0.45657 7 2py -0.65133 7 2pz 0.92168 8 1s 1.82493 8 2py 0.55316
8 2pz -1.20101 9 1s 1.45345 9 2px -0.48641 9 2py -0.57083 9 2pz 0.29614
10 1s 1.45341 10 2px 0.48639 10 2py -0.57071 10 2pz 0.29619 11 1s 0.73079
11 2py -0.83571 11 2pz -0.37774
50.1 0.00000 0.28631 1 2px 1.76797 1 2px -2.36904 1 3d2- 0.41417 1 3d1+ 1.18706 2 2px -1.41655
2 2px 4.92582 2 3d2- 0.60474 2 3d1+ 1.62073 3 2px -2.05272 3 3d2- -1.50051
3 3d1+ -0.54917 4 2px -1.19160 6 2px 1.02962 6 2py 1.27873 6 2pz 0.53438
7 2px 1.02964 7 2py -1.27871 7 2pz -0.53439 8 2px -0.99877 9 1s -0.82139
9 2px -0.96471 9 2py -3.12443 10 1s 0.82136 10 2px -0.96467 10 2py 3.12446
11 2px 0.42779
51.1 0.00000 0.29191 1 2px 0.52490 1 2px -1.38458 1 3d2- 1.00131 1 3d1+ 1.22670 2 2px -0.65743
2 2px 3.66240 2 3d2- 0.31068 3 2px -1.89004 3 3d1+ 0.60578 4 2px -0.42316
5 2px -0.91737 6 1s -1.28743 6 2px -1.03668 6 2py 1.78662 6 2pz 2.07614
7 1s 1.28739 7 2px -1.03668 7 2py -1.78663 7 2pz -2.07618 9 1s 1.32318
9 2px 0.92595 9 2pz 0.69299 10 1s -1.32315 10 2px 0.92594 10 2pz -0.69300
11 2px 1.08096
52.1 0.00000 0.29796 1 1s -3.78287 1 1s 3.16039 1 2py -1.45907 1 2pz -0.89681 1 2py -1.31150
1 2pz 1.27716 1 3d0 -1.36483 1 3d2+ -1.77506 1 3d1- 0.39590 2 1s 2.84389
2 1s 1.82237 2 2pz -2.13132 2 2py 4.14045 2 2pz -2.48292 2 3d0 0.98867
2 3d2+ 0.44421 2 3d1- 2.34355 3 1s 3.17215 3 1s -4.61565 3 2py 1.57303
3 2pz 0.74994 3 2py -0.55685 3 2pz -0.36903 3 3d0 -0.32902 3 3d2+ 1.05196
4 1s 4.41271 4 2pz -0.44006 4 2py 2.48716 4 2pz -1.12208 4 3d0 -0.40442
5 1s 0.28835 5 1s -0.68916 5 2py -3.12637 5 2pz 1.20791 5 3d1- 0.42890
6 1s 0.93768 6 2px 0.82768 6 2py -1.26850 6 2pz -0.40034 7 1s 0.93771
7 2px -0.82767 7 2py -1.26851 7 2pz -0.40029 8 1s -6.29042 8 2pz 2.70422
9 1s -2.35840 9 2px -0.63295 9 2py 0.85762 9 2pz 1.95802 10 1s -2.35837
10 2px 0.63296 10 2py 0.85758 10 2pz 1.95798 11 1s 1.62620 11 2py 0.31037
53.1 0.00000 0.30207 1 2px -0.95483 1 2px 2.68579 1 3d2- -0.80803 1 3d1+ -0.38825 2 2px -6.00042
2 3d1+ -1.31330 3 2px -1.71644 3 2px 1.98936 4 2px 2.63893 4 3d1+ -0.31380
5 2px 0.84539 6 1s -0.38034 6 2px 0.60872 6 2py 0.93895 6 2pz -1.13216
7 1s 0.38038 7 2px 0.60874 7 2py -0.93892 7 2pz 1.13219 8 2px -2.49452
9 1s -2.24058 9 2py 0.73906 9 2pz 1.61745 10 1s 2.24066 10 2py -0.73908
10 2pz -1.61752 11 2px -0.66997
54.1 0.00000 0.31203 1 1s 0.42697 1 1s -5.78126 1 2py -0.32554 1 2pz -1.47424 1 2py 0.74379
1 2pz 0.73266 1 3d0 -1.08815 1 3d2+ -0.70718 1 3d1- 0.26228 2 1s 1.35808
2 1s 9.12135 2 2py -3.82942 2 2pz -0.61436 2 2py -1.29778 2 2pz -6.83241
2 3d0 -1.42069 2 3d2+ -0.34731 2 3d1- 1.30004 3 1s -1.32617 3 1s -7.23435
3 2py -2.34907 3 2py 1.78195 3 2pz 2.69792 3 3d2+ -0.38825 3 3d1- 1.89451
4 1s -0.77949 4 2pz 0.39455 4 2py 0.96388 4 2pz 5.02483 4 3d0 -0.60945
4 3d1- 0.25826 5 2pz -0.60959 6 1s 0.90050 6 2pz -0.71513 7 1s 0.90065
7 2pz -0.71507 8 1s -2.07744 8 2py -1.44844 8 2pz 0.59233 9 1s 1.04093
9 2px -0.74144 9 2py -1.39431 10 1s 1.04093 10 2px 0.74148 10 2py -1.39437
11 1s 6.03391 11 2py 1.71472 11 2pz 1.63823
55.1 0.00000 0.31964 1 1s -4.08707 1 1s -1.89476 1 2py 0.27088 1 2py 2.12866 1 2pz -0.32110
1 2py -1.57310 1 3d2+ -0.90317 1 3d1- -0.29379 2 1s 0.33941 2 1s 15.46852
2 2py -1.15520 2 2pz -0.29612 2 2py 3.02531 2 3d0 1.08882 2 3d2+ 0.46946
2 3d1- 0.58117 3 1s -0.98422 3 1s -13.03937 3 2py -1.19819 3 2pz 1.64193
3 2py 1.82851 3 2pz -0.55627 3 3d2+ 0.37359 3 3d1- 0.65167 4 1s -5.69057
4 2py -1.47284 4 2pz 0.41389 4 3d0 -0.45436 5 1s 0.31682 5 1s 2.97332
5 2py 0.88903 5 2pz -0.58855 6 1s -1.56656 6 2px -0.41693 6 2py -0.37935
6 2pz -0.59175 7 1s -1.56658 7 2px 0.41692 7 2py -0.37932 7 2pz -0.59174
8 1s 0.39170 8 1s 4.39917 8 2py 0.37019 8 2py 2.80989 8 2pz 0.32754
9 2px -0.31622 9 2py 0.69946 9 2pz -0.39456 10 2px 0.31624 10 2py 0.69945
10 2pz -0.39457 11 1s 0.38254 11 1s 4.92072 11 2pz 0.25254 11 2py -0.31594
11 2pz 0.92725
56.1 0.00000 0.33094 1 2px 0.31915 1 2px 3.02458 1 2px -2.73905 1 3d1+ -0.54876 2 2px 0.34057
2 2px 4.12238 2 3d2- -1.04356 2 3d1+ -0.47123 3 2px -0.54783 3 2px -1.84544
3 3d2- -0.62786 3 3d1+ 1.02994 4 2px -1.51037 4 3d1+ 0.29553 6 1s 0.28092
6 1s 5.94234 6 2px 1.81283 6 2pz 1.41318 7 1s -0.28092 7 1s -5.94222
7 2px 1.81279 7 2pz -1.41317 9 1s -1.14501 9 2px -0.59468 9 2py 0.25387
10 1s 1.14518 10 2px -0.59460 10 2py -0.25387 11 2px 2.30555
57.1 0.00000 0.34650 1 1s -3.89516 1 1s -13.95401 1 2py -0.39667 1 2pz 0.41808 1 2py -1.55710
1 2pz -1.74948 1 3d0 1.30592 1 3d1- -0.35341 2 1s -3.50332 2 1s 16.14796
2 2py -4.54339 2 2py 0.54869 2 2pz -0.85596 2 3d0 4.60864 2 3d2+ 1.17367
2 3d1- -2.69101 3 1s 6.97630 3 1s 1.33127 3 2py -2.69255 3 2py -0.28901
3 2pz 0.28682 3 3d0 -1.83688 3 3d2+ 0.99091 3 3d1- 1.53359 4 1s -0.75478
4 1s -10.42763 4 2pz 0.52320 4 2py -2.09876 4 2pz -5.60756 4 3d2+ -0.26657
5 1s 1.84783 5 2pz 0.50993 5 2py -2.56991 5 2pz 0.99894 5 3d0 -0.34748
6 2px -0.73723 6 2pz -0.66749 7 2px 0.73728 7 2pz -0.66753 8 1s 4.78513
8 2py 0.91593 9 1s -0.99142 9 2px 1.06098 9 2py -1.58625 9 2pz 1.50784
10 1s -0.99141 10 2px -1.06101 10 2py -1.58628 10 2pz 1.50788 11 1s 2.50677
11 2py 1.73103
58.1 0.00000 0.35086 1 2px -2.91131 1 2px 1.08449 1 3d2- -0.40773 1 3d1+ 1.07346 2 2px -0.31515
2 2px -1.28817 2 3d2- 0.66962 2 3d1+ -0.25537 3 2px 0.68434 3 2px 0.81581
3 3d2- 0.36875 3 3d1+ 0.85232 4 2px 1.65102 5 2px -1.48043 6 1s -5.76932
6 2px -1.24316 6 2py 2.10977 6 2pz -0.70634 7 1s 5.76936 7 2px -1.24317
7 2py -2.10980 7 2pz 0.70630 8 2px -2.08732 9 1s 2.37273 9 2px -0.67169
9 2py 1.22439 9 2pz -2.42165 10 1s -2.37261 10 2px -0.67171 10 2py -1.22437
10 2pz 2.42160 11 2px 3.16628
59.1 0.00000 0.35931 1 1s -3.18304 1 1s 3.27732 1 2py 1.05780 1 2pz -3.26752 1 2py 0.45312
1 2pz 0.45761 1 3d0 -0.54384 1 3d2+ -1.32640 2 1s 1.54889 2 2py -0.94968
2 2pz -2.87150 2 2py -1.18067 2 2pz -0.42334 2 3d0 -1.67961 2 3d2+ -0.61037
2 3d1- 3.89539 3 1s -4.47054 3 1s -5.00243 3 2py -1.14900 3 2pz -0.86359
3 2py 1.05980 3 2pz -1.01971 3 3d0 0.44021 3 3d2+ -0.31203 4 1s -0.41543
4 1s 0.72902 4 1s 17.04300 4 2pz -0.26740 4 2py 0.32795 4 2pz 0.38577
4 2py 3.78915 4 2pz 9.47350 5 1s -12.85770 5 2pz -0.40303 5 2pz 0.29414
5 2py 3.90054 5 2pz 1.95800 5 3d1- -0.28154 6 2px -0.60014 6 2py -0.34201
6 2pz 0.37700 7 2px 0.60016 7 2py -0.34201 7 2pz 0.37701 8 1s -0.72147
8 2pz 0.80230 9 1s 0.95848 9 2py 1.21308 9 2pz -1.10309 10 1s 0.95841
10 2py 1.21305 10 2pz -1.10306 11 1s 2.25213 11 2py -1.38220 11 2pz 0.39047
60.1 0.00000 0.36703 1 1s 1.85962 1 1s 6.04844 1 2py 1.50384 1 2pz -2.07521 1 2py -2.91420
1 2pz 1.31638 1 3d0 -0.96980 1 3d1- 0.86418 2 1s 1.44878 2 1s 2.80615
2 2py -0.85385 2 2py 6.28429 2 3d0 -1.32557 2 3d1- -0.58331 3 1s 0.70323
3 1s -8.77991 3 2pz -0.28803 3 2py 1.21008 3 2pz -5.64947 3 2pz 2.52848
3 3d0 0.52333 3 3d2+ -1.20350 3 3d1- -1.49036 4 1s -0.61843 4 2pz 4.34421
5 1s -2.08671 5 2py 0.27294 5 2py 0.48276 5 2pz -0.83536 6 1s -1.74904
6 2px -0.42294 6 2py 0.27823 6 2pz -0.96739 7 1s -1.74901 7 2px 0.42293
7 2py 0.27825 7 2pz -0.96738 8 1s 2.32601 8 2py 1.23889 8 2pz 2.71722
9 1s 7.16181 9 2px 1.24770 9 2py 0.40368 9 2pz -2.37455 10 1s 7.16187
10 2px -1.24764 10 2py 0.40369 10 2pz -2.37460 11 1s -0.58859 11 1s -13.13705
11 2py 0.25679 11 2pz -0.35428 11 2py 1.36263 11 2pz -5.04741
61.1 0.00000 0.37474 1 1s -1.12207 1 1s -32.44881 1 2py -0.88351 1 2pz -2.24078 1 2py -0.61635
1 2pz -3.25406 1 3d0 -0.50246 1 3d1- -0.42812 2 1s -2.26040 2 1s 20.56113
2 2py -2.31444 2 2pz -4.51284 2 2py -4.60098 2 2pz -1.25307 2 3d0 0.78019
2 3d1- 0.87433 3 1s 1.39610 3 1s 7.74944 3 2py -1.80682 3 2pz 0.60431
3 2py 0.29942 3 2pz -0.54967 3 3d0 -0.81342 3 3d2+ -1.28119 3 3d1- -0.66248
4 1s 0.46658 4 1s -0.48919 4 2pz -0.53214 4 2pz -8.89030 4 3d1- -0.40324
5 1s 5.10997 5 2pz -0.26306 5 2py -1.40780 5 2pz 0.66316 6 1s 1.77468
6 2px -1.74948 6 2py -1.41455 6 2pz -2.66466 7 1s 1.77461 7 2px 1.74950
7 2py -1.41454 7 2pz -2.66468 8 2py -1.88448 8 2pz -1.82793 9 1s -0.40267
9 2px 0.41718 9 2py 0.73224 9 2pz -0.39518 10 1s -0.40268 10 2px -0.41716
10 2py 0.73226 10 2pz -0.39518 11 1s 0.50004 11 2py -4.05193 11 2pz -3.15012
62.1 0.00000 0.38172 1 1s 2.06323 1 1s 10.29475 1 2pz 0.83449 1 2py 0.39117 1 2pz 1.13383
1 3d0 -0.64343 1 3d2+ -0.33625 1 3d1- 0.90707 2 1s -3.69035 2 1s -13.35900
2 2py -2.89167 2 2pz -0.78257 2 2py 0.97250 2 2pz 0.74935 2 3d0 -2.36832
2 3d2+ -0.63656 2 3d1- -2.53539 3 1s -0.53648 3 1s 12.63919 3 2py -2.18506
3 2pz 1.30347 3 2py -1.67700 3 2pz -0.38404 3 3d0 -0.43786 3 3d2+ -0.83243
3 3d1- -2.25692 4 1s -0.40568 4 1s -5.03180 4 2py 2.61061 4 2pz 8.19925
4 3d1- -0.33939 5 1s 0.33397 5 1s -4.06179 5 2py 0.32018 5 2pz -1.43077
5 3d0 0.29151 6 1s 1.52757 6 2px 1.32060 6 2py -2.35403 7 1s 1.52737
7 2px -1.32051 7 2py -2.35403 8 1s -2.63220 8 2py -1.11099 8 2pz 5.27109
9 1s -0.34921 9 2px 1.98728 9 2pz -0.88850 10 1s -0.34935 10 2px -1.98722
10 2pz -0.88845 11 1s 0.34879 11 1s -4.36799 11 2py -2.65723 11 2pz -0.34518
63.1 0.00000 0.39391 1 2px 0.25844 1 2px 2.62487 1 2px -0.38375 2 2px -0.44440 2 2px -0.26076
3 2px 0.37061 3 2px 4.04539 3 2px -0.96040 3 3d2- 1.00867 3 3d1+ -0.40467
4 2px 1.16645 5 2px -0.86008 6 1s 3.85513 6 2px 1.60807 6 2pz 0.64720
7 1s -3.85597 7 2px 1.60822 7 2pz -0.64730 8 2px -0.73590 9 1s 0.28399
9 1s 6.83647 9 2px 2.34140 9 2py 0.57269 9 2pz -1.88565 10 1s -0.28398
10 1s -6.83628 10 2px 2.34134 10 2py -0.57275 10 2pz 1.88567 11 2px 0.28618
64.1 0.00000 0.40182 1 1s -0.30022 1 1s -4.94578 1 1s -34.24998 1 2py -0.73720 1 2pz 6.03477
1 2pz -4.60698 1 3d0 0.53676 1 3d2+ -2.31894 1 3d1- 1.36306 2 1s 3.92098
2 1s 55.00493 2 2py 2.25373 2 2pz 4.41238 2 2py -3.86698 2 2pz -12.01717
2 3d0 -2.43782 2 3d2+ -1.71834 2 3d1- 0.93318 3 1s -0.88269 3 1s -18.31100
3 2py 3.45710 3 2pz -1.05918 3 2py 1.69205 3 2pz 2.97192 3 3d0 1.91542
3 3d2+ 0.54207 3 3d1- -0.59263 4 1s -0.27263 4 1s -7.33183 4 2py -0.46708
4 2pz 0.94235 4 2py 1.16723 4 2pz 12.02093 4 3d0 -0.54644 5 1s 0.39183
5 1s -5.57978 5 2py 3.34695 5 2pz 0.42548 6 1s 0.42656 6 1s 11.37620
6 2px 0.37244 6 2px 1.91421 6 2py -1.93969 6 2pz 1.52838 7 1s 0.42655
7 1s 11.37601 7 2px -0.37243 7 2px -1.91413 7 2py -1.93967 7 2pz 1.52836
8 1s -3.44196 8 2py -2.51714 8 2pz 1.99481 9 2px -1.15343 9 2py 2.65129
9 2pz -0.94390 10 2px 1.15363 10 2py 2.65127 10 2pz -0.94381 11 1s -5.93869
11 2py 2.57247 11 2pz -1.53285
65.1 0.00000 0.41509 1 1s -0.54897 1 1s -12.32298 1 2py 0.29354 1 2py 8.76549 1 2pz 0.88425
1 2py -1.11894 1 2pz -0.40272 1 3d2+ 1.10820 1 3d1- 2.37239 2 1s -1.26915
2 1s -27.07169 2 2py 5.38215 2 2pz 3.40450 2 2py -10.90579 2 2pz -6.97137
2 3d0 -0.25419 2 3d0 -4.32817 2 3d2+ -2.35085 2 3d1- 2.71113 3 1s -0.58405
3 1s 36.28455 3 2py 6.42100 3 2pz 0.27373 3 2py -4.02962 3 2pz 0.84044
3 3d0 1.56162 3 3d2+ 0.71327 3 3d1- -0.28657 4 1s 13.34162 4 2pz -0.56413
4 2py 4.50344 4 2pz 0.47407 4 3d1- -0.27885 5 1s -2.42162 5 2pz -0.35447
5 2py -0.77661 5 2pz 0.67507 6 1s -0.30489 6 2py 1.67892 6 2pz -0.72236
7 1s -0.30490 7 2py 1.67891 7 2pz -0.72237 8 1s 0.80378 8 1s 14.08082
8 2py 0.56009 8 2py 4.07140 9 1s -7.01794 9 2px -0.27431 9 2px -1.13427
9 2py -0.73400 9 2pz 0.63595 10 1s -7.01840 10 2px 0.27432 10 2px 1.13436
10 2py -0.73397 10 2pz 0.63600 11 1s -0.32811 11 1s -6.19286 11 2pz -0.25353
11 2py 0.33618 11 2pz -0.51466
66.1 0.00000 0.42995 1 1s 6.45907 1 1s -3.43041 1 2py 0.45478 1 2pz 1.01332 1 2py 0.92804
1 2pz 0.81217 1 3d0 -0.94024 1 3d1- -1.28869 2 1s -0.50580 2 1s 1.76390
2 1s -3.67965 2 2py 3.29741 2 2pz 1.22575 2 2py -0.27028 2 2pz -0.37425
2 3d0 -0.84833 3 1s 0.36024 3 1s 5.10593 3 2py -0.25721 3 2py 2.37871
3 2pz -3.61366 3 2py -2.50279 3 2pz 1.48856 3 3d0 2.00866 3 3d2+ 1.90710
3 3d1- -0.79515 4 1s 3.76155 4 2pz -0.40998 4 2py -0.43319 4 2pz -5.35062
4 3d0 0.39378 5 1s -0.44678 5 1s 3.26645 5 2py -1.21808 5 2pz -0.32251
6 1s -0.88622 6 2px -0.41731 6 2pz -1.26846 7 1s -0.88660 7 2px 0.41741
7 2pz -1.26839 8 1s -2.42727 8 2py -0.99890 8 2pz -3.35937 9 1s 0.29678
9 2px 1.00801 9 2py 1.00919 9 2pz -0.82758 10 1s 0.29675 10 2px -1.00788
10 2py 1.00927 10 2pz -0.82764 11 1s -0.43610 11 1s -9.07704 11 2pz -0.27462
11 2py 3.13289 11 2pz -0.99763
67.1 0.00000 0.44013 1 1s 4.41810 1 1s 24.45964 1 2py 3.14782 1 2pz 4.68286 1 2py -0.41223
1 2pz 0.97719 1 3d0 2.97587 1 3d2+ -1.10065 1 3d1- 4.13423 2 1s -0.36500
2 1s -7.47657 2 2py 9.58154 2 2pz 5.55928 2 2py 4.66723 2 2pz 6.99306
2 3d0 -1.87759 2 3d2+ -1.89076 2 3d1- 1.79900 3 1s -8.12321 3 1s -18.84545
3 2py 6.48297 3 2pz 2.52057 3 2py 1.36135 3 2pz -1.43785 3 3d0 1.01953
3 3d2+ 4.11157 3 3d1- -0.70430 4 1s 1.27663 4 2pz -0.98037 4 2py 3.36304
4 3d2+ 0.25749 4 3d1- -0.35620 5 1s 0.53397 5 1s 2.98302 5 2pz -0.65663
5 2py -0.64681 5 2pz -1.73693 6 1s 1.80568 6 2py 2.68279 6 2pz 2.48307
7 1s 1.80493 7 2py 2.68288 7 2pz 2.48314 8 1s 1.03271 8 2py 1.12225
8 2pz 3.42010 9 1s -3.44655 9 2px -0.48504 9 2py 2.61546 9 2pz 1.17568
10 1s -3.44761 10 2px 0.48532 10 2py 2.61551 10 2pz 1.17572 11 1s 0.32044
11 1s 3.50205 11 2py -0.30176 11 2py 2.35180 11 2pz 1.67481
68.1 0.00000 0.44176 1 2px 7.02142 1 2px -2.69098 1 3d2- 2.98663 1 3d1+ -4.72161 2 2px -0.38546
2 2px 0.65678 2 3d2- -0.29611 2 3d1+ -0.90205 3 2px 4.14289 3 2px -1.72024
3 3d1+ 3.58336 4 2px 2.27566 4 3d1+ -0.46950 5 2px -0.79809 6 1s 0.50039
6 1s 16.69589 6 2px 0.27484 6 2pz 0.31356 6 2px 4.48061 6 2py -0.59503
6 2pz -0.40610 7 1s -0.50038 7 1s -16.69611 7 2px 0.27483 7 2pz -0.31355
7 2px 4.48060 7 2py 0.59487 7 2pz 0.40598 8 2px 2.71353 9 1s 0.28984
9 1s 9.02184 9 2px 2.22282 9 2py -0.35991 9 2pz -0.29863 10 1s -0.28985
10 1s -9.02175 10 2px 2.22282 10 2py 0.35978 10 2pz 0.29858 11 2px 2.44215
69.1 0.00000 0.46346 1 2px 5.58374 1 2px -3.26751 1 3d2- 2.74272 1 3d1+ 0.46524 2 2px 0.77573
2 3d2- 2.39276 2 3d1+ 2.38939 3 2px -0.30744 3 2px -9.11973 3 2px 3.87830
3 3d1+ -0.28367 3 3d2- 1.43313 3 3d1+ -5.33452 4 2px 0.75321 4 3d1+ -0.36445
5 2px -1.00763 6 1s 0.36849 6 1s 7.68968 6 2px 2.26667 6 2py 1.21422
6 2pz 1.76217 7 1s -0.36848 7 1s -7.68917 7 2px 2.26669 7 2py -1.21417
7 2pz -1.76193 8 2px 2.64021 9 1s -0.70609 9 1s -15.99926 9 2px -0.27377
9 2py 0.27033 9 2pz 0.29641 9 2px -5.12237 9 2py 1.28388 9 2pz -0.28911
10 1s 0.70611 10 1s 15.99924 10 2px -0.27377 10 2py -0.27033 10 2pz -0.29641
10 2px -5.12236 10 2py -1.28396 10 2pz 0.28915 11 2px -3.48362
70.1 0.00000 0.46570 1 1s 7.42232 1 1s -21.21185 1 2py 6.12151 1 2pz -3.52404 1 2py -5.71088
1 2pz 0.62927 1 3d2+ 0.33824 1 3d0 -2.40850 1 3d2+ 6.93223 1 3d1- 0.37159
2 1s 11.73691 2 1s 52.66402 2 2py 1.16400 2 2pz 3.18289 2 2py 6.90083
2 2pz -4.52825 2 3d2+ -0.25764 2 3d0 -1.29672 2 3d2+ -1.85620 2 3d1- -6.71204
3 1s -7.24049 3 1s -26.27206 3 2py 1.34472 3 2pz 2.93294 3 2py 3.69162
3 2pz -0.34124 3 3d2+ 0.51904 3 3d1- -2.63942 4 1s -1.82938 4 1s -10.63933
4 2pz 1.76599 4 2py -1.40191 4 2pz 7.51356 4 3d0 1.20685 4 3d1- 0.95018
5 1s -1.14822 5 1s -7.91309 5 2py 0.63140 5 2pz 1.05625 5 2py 1.48914
5 2pz 1.61906 6 1s -0.55740 6 1s -9.79231 6 2px 0.64691 6 2py 1.79221
6 2pz -4.72977 7 1s -0.55741 7 1s -9.79251 7 2px -0.64686 7 2py 1.79218
7 2pz -4.72984 8 1s 0.78582 8 1s 18.53945 8 2py 0.39836 8 2py 2.58692
8 2pz -0.57069 9 1s 2.96207 9 2px 0.91954 9 2py 0.84952 9 2pz 0.59058
10 1s 2.96270 10 2px -0.91974 10 2py 0.84944 10 2pz 0.59059 11 1s 0.37059
11 1s 0.59943 11 2py -0.79235

HOMO 20.1 -0.370923 = -10.0933eV
LUMO 21.1 0.032291 = 0.8787eV
LUMO-HOMO 0.403215 = 10.9720eV

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 32.38 500 610 700 900 950 970 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 4.16 700 1000 520 2100
GEOM BASIS MCVARS RHF

PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 18.65 6.73 11.80
REAL TIME * 21.95 SEC
DISK USED * 41.03 MB (local), 7.70 GB (total)
SF USED * 0.25 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: 16 ( 16 )
Number of active orbitals: 8 ( 8 )
Number of external orbitals: 223 ( 223 )

State symmetry 1

Number of electrons: 8 Spin symmetry=Singlet Space symmetry=1
Number of states: 5
Number of CSFs: 1764 (4900 determinants, 4900 intermediate states)

Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
DIAGCI T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T

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: 0.20000 0.20000 0.20000 0.20000 0.20000

Number of orbital rotations: 5480 ( 128 Core/Active 3568 Core/Virtual 0 Active/Active 1784 Active/Virtual)
Total number of variables: 29980

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

1 109 46 5 -266.50270401 -266.68964936 -0.18694535 0.44918834 0.02034333 0.02075991 0.15D+01 18.05
2 55 44 1 -266.58387705 -266.70639189 -0.12251484 0.47542393 0.00072761 0.00117163 0.10D+01 31.32
3 48 33 0 -266.71038097 -266.71169143 -0.00131046 0.03726777 0.00014250 0.00031765 0.14D+00 43.21
4 52 29 0 -266.71170002 -266.71170049 -0.00000047 0.00057093 0.00000610 0.00001508 0.28D-02 55.92
5 24 16 0 -266.71170049 -266.71170049 -0.00000000 0.00000353 0.00000122 0.00000303 0.46D-04 67.34

** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.73D-06

Results for state 1.1
=====================

!MCSCF STATE 1.1 Energy -266.844704775304
Nuclear energy 179.40551589
Kinetic energy 266.99011527
One electron energy -720.19497505
Two electron energy 273.94475438
Virial ratio 1.99945537

!MCSCF STATE 1.1 Dipole moment 0.00000239 0.46978415 -1.93542320
Dipole moment /Debye 0.00000607 1.19399401 -4.91903291

Results for state 2.1
=====================

!MCSCF STATE 2.1 Energy -266.728532057620
Nuclear energy 179.40551589
Kinetic energy 267.49511882
One electron energy -720.61312149
Two electron energy 274.47907353
Virial ratio 1.99713420

!MCSCF STATE 2.1 Dipole moment 0.00000195 0.40372244 -0.49551682
Dipole moment /Debye 0.00000495 1.02609288 -1.25939564

Results for state 3.1
=====================

!MCSCF STATE 3.1 Energy -266.691133280150
Nuclear energy 179.40551589
Kinetic energy 267.58865826
One electron energy -720.52372739
Two electron energy 274.42707821
Virial ratio 1.99664588

!MCSCF STATE 3.1 Dipole moment -0.00000021 0.56399411 -1.58360583
Dipole moment /Debye -0.00000055 1.43343615 -4.02486092

Results for state 4.1
=====================

!MCSCF STATE 4.1 Energy -266.657735660232
Nuclear energy 179.40551589
Kinetic energy 265.81727585
One electron energy -714.10357813
Two electron energy 268.04032657
Virial ratio 2.00316180

!MCSCF STATE 4.1 Dipole moment 0.00000119 0.08272344 0.36624169
Dipole moment /Debye 0.00000304 0.21024825 0.93083256

Results for state 5.1
=====================

!MCSCF STATE 5.1 Energy -266.636396691250
Nuclear energy 179.40551589
Kinetic energy 265.81843242
One electron energy -714.11332844
Two electron energy 268.07141586
Virial ratio 2.00307715

!MCSCF STATE 5.1 Dipole moment -0.00000058 0.04633327 0.61168073
Dipole moment /Debye -0.00000147 0.11775970 1.55463550

State-averaged charge density matrix saved on record 2140.2 (density set 1)

!MCSCF expec <1.1|DMX|1.1> 0.000002388420 au = 0.000006070361 Debye
!MCSCF trans <2.1|DMX|1.1> -0.023327551245 au = -0.059288837694 Debye
!MCSCF expec <2.1|DMX|2.1> 0.000001948958 au = 0.000004953432 Debye
!MCSCF trans <3.1|DMX|1.1> 0.000000880253 au = 0.000002237233 Debye
!MCSCF trans <3.1|DMX|2.1> 0.007131871680 au = 0.018126222425 Debye
!MCSCF expec <3.1|DMX|3.1> -0.000000214495 au = -0.000000545155 Debye
!MCSCF trans <4.1|DMX|1.1> 0.013227463315 au = 0.033618656211 Debye
!MCSCF trans <4.1|DMX|2.1> -0.000006883426 au = -0.000017494778 Debye
!MCSCF trans <4.1|DMX|3.1> -0.168336569189 au = -0.427840857520 Debye
!MCSCF expec <4.1|DMX|4.1> 0.000001194584 au = 0.000003036132 Debye
!MCSCF trans <5.1|DMX|1.1> -0.000004292936 au = -0.000010910840 Debye
!MCSCF trans <5.1|DMX|2.1> -0.137920553051 au = -0.350536119223 Debye
!MCSCF trans <5.1|DMX|3.1> 0.000010146455 au = 0.000025788027 Debye
!MCSCF trans <5.1|DMX|4.1> 0.004259734528 au = 0.010826456082 Debye
!MCSCF expec <5.1|DMX|5.1> -0.000000578283 au = -0.000001469753 Debye

!MCSCF expec <1.1|DMY|1.1> 0.469784153836 au = 1.193994009706 Debye
!MCSCF trans <2.1|DMY|1.1> -0.000002823384 au = -0.000007175857 Debye
!MCSCF expec <2.1|DMY|2.1> 0.403722441563 au = 1.026092883027 Debye
!MCSCF trans <3.1|DMY|1.1> -0.145330003885 au = -0.369367831275 Debye
!MCSCF trans <3.1|DMY|2.1> 0.000002871397 au = 0.000007297884 Debye
!MCSCF expec <3.1|DMY|3.1> 0.563994109213 au = 1.433436148093 Debye
!MCSCF trans <4.1|DMY|1.1> -0.000000765072 au = -0.000001944492 Debye
!MCSCF trans <4.1|DMY|2.1> -0.001317072956 au = -0.003347446284 Debye
!MCSCF trans <4.1|DMY|3.1> -0.000004866644 au = -0.000012368964 Debye
!MCSCF expec <4.1|DMY|4.1> 0.082723444304 au = 0.210248251575 Debye
!MCSCF trans <5.1|DMY|1.1> 0.115400659383 au = 0.293300007875 Debye
!MCSCF trans <5.1|DMY|2.1> -0.000005103381 au = -0.000012970651 Debye
!MCSCF trans <5.1|DMY|3.1> -0.085080085638 au = -0.216237844056 Debye
!MCSCF trans <5.1|DMY|4.1> -0.000000729597 au = -0.000001854330 Debye
!MCSCF expec <5.1|DMY|5.1> 0.046333266737 au = 0.117759704074 Debye

!MCSCF expec <1.1|DMZ|1.1> -1.935423203937 au = -4.919032906662 Debye
!MCSCF trans <2.1|DMZ|1.1> 0.000025840805 au = 0.000065676472 Debye
!MCSCF expec <2.1|DMZ|2.1> -0.495516821186 au = -1.259395642390 Debye
!MCSCF trans <3.1|DMZ|1.1> 1.291791419625 au = 3.283191236290 Debye
!MCSCF trans <3.1|DMZ|2.1> -0.000022451313 au = -0.000057061808 Debye
!MCSCF expec <3.1|DMZ|3.1> -1.583605834721 au = -4.024860917410 Debye
!MCSCF trans <4.1|DMZ|1.1> -0.000007630406 au = -0.000019393286 Debye
!MCSCF trans <4.1|DMZ|2.1> 0.003004112958 au = 0.007635193411 Debye
!MCSCF trans <4.1|DMZ|3.1> 0.000009811670 au = 0.000024937144 Debye
!MCSCF expec <4.1|DMZ|4.1> 0.366241692587 au = 0.930832561045 Debye
!MCSCF trans <5.1|DMZ|1.1> -0.127588655922 au = -0.324276776119 Debye
!MCSCF trans <5.1|DMZ|2.1> 0.000003110935 au = 0.000007906689 Debye
!MCSCF trans <5.1|DMZ|3.1> 0.117848200974 au = 0.299520630632 Debye
!MCSCF trans <5.1|DMZ|4.1> 0.000006232337 au = 0.000015839983 Debye
!MCSCF expec <5.1|DMZ|5.1> 0.611680726630 au = 1.554635501189 Debye

NATURAL ORBITALS (state averaged)
=================================

Orbital Occupation Energy Coefficients
1.1 2.00000 -20.71950 4 1s 0.99854
2.1 2.00000 -20.67404 5 1s 0.99860
3.1 2.00000 -11.36852 2 1s 0.99840
4.1 2.00000 -11.26319 1 1s 0.99798
5.1 2.00000 -11.25829 3 1s 0.99798
6.1 2.00000 -1.53319 2 1s 0.33341 4 1s 0.77402 5 1s 0.38110
7.1 2.00000 -1.24695 2 1s -0.30287 4 1s -0.26198 5 1s 0.87322
8.1 2.00000 -1.07372 1 1s 0.41065 2 1s 0.40692 3 1s 0.51563 4 1s -0.31403
9.1 2.00000 -1.00100 1 1s 0.61420 1 1s -0.28328 3 1s -0.48706 3 1s 0.25567 6 1s 0.25543
7 1s 0.25544 8 1s 0.27352
10.1 2.00000 -0.81711 2 1s 0.42444 3 1s -0.29226 4 1s -0.34369 4 2py 0.60144 11 1s -0.26289
11.1 2.00000 -0.70754 1 2py -0.28266 1 2pz -0.31591 2 1s -0.34204 2 1s 0.33175 2 2pz 0.40407
3 2pz 0.26883 4 2py 0.33280 8 1s 0.33639
12.1 2.00000 -0.62816 1 2py -0.26005 1 2pz 0.50228 2 2py -0.41930 3 2py 0.34849 6 1s -0.36090
7 1s -0.36088 8 1s 0.29363
13.1 2.00000 -0.61703 1 2px 0.50788 3 2px 0.42250 6 1s -0.43965 7 1s 0.43968 9 1s -0.35707
10 1s 0.35705
14.1 2.00000 -0.59730 3 2py -0.33247 3 2pz 0.48708 4 2py -0.27688 11 1s -0.64809 11 1s 0.30273
15.1 2.00000 -0.57974 1 2px 0.44136 3 2px -0.52574 6 1s -0.38766 7 1s 0.38764 9 1s 0.45983
10 1s -0.45985
16.1 2.00000 -0.56171 1 2py 0.51206 2 2py -0.34526 3 2py 0.26778 3 2pz 0.38880 8 1s -0.55334
9 1s 0.29150 10 1s 0.29146
17.1 1.96759 -0.68014 2 2px -0.33697 4 2px -0.84068
18.1 1.93630 -0.75911 4 2py 0.38170 4 2pz 0.57441 5 2pz -0.60450
19.1 1.59716 -0.42789 5 2px 0.97317
20.1 1.58529 -0.43284 5 2py 0.92199 5 2pz -0.33141
21.1 0.43325 0.01757 2 2px -0.86188 4 2px 0.53592
22.1 0.40003 0.03738 1 1s 1.09228 1 2pz 0.35243 1 2pz 0.44121 2 1s -1.01553 2 1s -5.02096
2 2py 0.78377 3 1s -0.31009 3 2py -0.35525 3 2pz -0.33322 3 2py -0.54129
3 2pz 0.28399 4 1s 0.25221 4 1s 0.91733 4 2pz -0.27609 4 2pz -0.99937
5 1s 1.42455 5 2pz -0.31982 6 1s 0.54623 7 1s 0.54623 9 1s 0.67802
10 1s 0.67802
23.1 0.06679 0.35387 4 1s 0.38678 4 2py 0.44184 4 2pz 0.77074 5 1s -0.26869 5 2py 0.39819
5 2pz 0.91322
24.1 0.01359 0.93904 2 1s 0.26530 2 1s -0.30704 2 1s 0.57116 2 3d1- 0.37383 3 1s -0.58854
5 2py 1.10341 5 2pz -0.52291 5 2py -0.27418 5 2py -1.13885 5 2pz 0.44949
11 1s 0.28678
25.1 -0.00000 0.04816 1 1s 2.13803 1 1s 10.99478 1 2py -0.55046 1 2py 1.20319 1 2pz 2.45593
1 3d1- -0.28081 2 1s 0.40682 2 1s -1.57936 2 2py 0.65517 2 2pz 0.30046
2 2py 4.39464 2 2pz 3.92430 2 3d0 0.31804 2 3d2+ 0.27756 2 3d1- -0.84123
3 1s -1.21365 3 1s -9.32787 3 2py 2.41962 4 1s -1.50205 4 2py -0.88544
4 2pz -0.89852 5 1s 0.85699 5 2pz -0.27272 6 1s -1.16230 7 1s -1.16227
8 1s -1.12467 8 2py -0.42115 8 2pz -0.29856 9 1s 1.18435 10 1s 1.18439
11 1s 0.64890
26.1 -0.00000 0.05584 1 1s 2.38007 1 1s 8.93715 1 2py 0.84233 1 2pz 0.31312 1 2py -0.50608
1 2pz 2.69485 1 3d0 0.31914 1 3d2+ 0.73355 2 1s -1.98058 2 1s -19.95732
2 2py 0.44885 2 2pz 0.44341 2 2py -0.72679 2 2pz 1.68651 2 3d2+ 0.35141
2 3d1- -1.17918 3 1s 0.88925 3 1s 10.85517 3 2pz -0.76794 3 2py -2.81350
3 2pz 1.41318 3 3d0 0.56175 3 3d2+ -0.50939 3 3d1- -0.59480 4 1s 0.77003
4 2py 0.42732 4 2pz -0.86120 5 1s -0.31579 5 2py -0.60164 6 1s -1.47010
6 2px -0.28495 6 2py 0.69178 6 2pz -0.29400 7 1s -1.47015 7 2px 0.28498
7 2py 0.69178 7 2pz -0.29400 8 1s 2.42847 8 2py 0.99386 9 1s 1.06738
9 2py -0.30466 9 2pz -0.88023 10 1s 1.06739 10 2py -0.30465 10 2pz -0.88024
11 1s -3.53762 11 2py 0.25481 11 2pz -0.99887
27.1 -0.00000 0.05982 1 2px -0.59438 1 2px 2.83174 1 3d2- -0.55084 1 3d1+ 0.44011 2 2px -1.99975
2 3d2- 0.56213 3 2px -0.60171 3 2px 2.30777 3 3d2- 0.45272 3 3d1+ -0.34428
6 1s -1.93572 6 2px -1.07447 7 1s 1.93571 7 2px -1.07447 8 2px -0.79061
9 1s -0.69958 9 2px -0.67396 10 1s 0.69961 10 2px -0.67397 11 2px -0.85041
28.1 -0.00000 0.07220 1 1s 8.51392 1 2py -0.93048 1 2pz 0.54514 1 2py 4.02696 1 2pz 1.17143
1 3d2+ -0.88737 1 3d1- -0.37663 2 1s -1.38727 2 1s -20.71745 2 2pz -0.47535
2 2py -3.38590 2 2pz 3.19995 2 3d0 0.33899 2 3d2+ 0.54261 2 3d1- 0.79382
3 1s 1.85556 3 1s 10.17678 3 2py -0.43141 3 2pz 0.39188 3 2py -2.80426
3 2pz -2.44964 3 3d2+ 0.41379 3 3d1- 0.54205 4 1s 3.29814 4 2py 0.70603
4 2pz -2.02308 5 1s 0.98026 6 1s 0.77783 6 2py -0.74734 6 2pz 0.55883
7 1s 0.77785 7 2py -0.74734 7 2pz 0.55884 8 1s -3.32458 8 2py -0.98607
8 2pz -0.27836 9 1s -1.79256 9 2px -0.29789 9 2pz 0.62975 10 1s -1.79260
10 2px 0.29789 10 2pz 0.62976 11 1s 1.67214 11 2pz 1.00564
29.1 -0.00000 0.08442 1 1s -0.84650 1 1s 2.60944 1 2py -1.14575 1 2py 3.24766 1 2pz -2.34321
1 3d2+ -0.55469 2 1s 1.05470 2 1s -8.18333 2 2py 0.90496 2 2pz -0.26074
2 2py -1.99291 2 2pz 0.71842 2 3d1- 0.49615 3 1s -0.46006 3 1s 5.79892
3 2py 0.92220 3 2pz -1.12190 3 2py -2.05078 3 2pz 3.46799 3 3d0 0.81981
4 1s 2.12955 4 2pz -1.91706 5 1s -0.28187 5 2py -0.59648 6 1s 1.04107
6 2py -0.37230 6 2pz 0.97708 7 1s 1.04108 7 2py -0.37229 7 2pz 0.97708
8 1s -2.46958 8 2py -1.01014 9 1s 0.60863 9 2pz -1.06035 10 1s 0.60863
10 2pz -1.06037 11 1s -3.20271 11 2py 0.96406 11 2pz -0.84119
30.1 -0.00000 0.08647 1 2px 0.53901 1 2px -3.15271 1 3d2- 0.53077 2 2px -0.36120 2 3d2- -0.31291
3 2px 3.15727 3 3d1+ -0.39207 5 2px -0.35237 6 1s 1.45229 6 2px 0.89280
6 2pz 0.37020 7 1s -1.45226 7 2px 0.89280 7 2pz -0.37018 8 2px 0.89513
9 1s -1.49435 9 2px -1.12199 10 1s 1.49437 10 2px -1.12199 11 2px -0.57037
31.1 -0.00000 0.10419 1 2px 0.80453 1 2px -3.76666 1 3d2- 0.68591 2 2px -0.38963 2 2px 7.67166
2 3d2- -0.37260 2 3d1+ 0.34941 3 2px 1.11994 3 2px -3.81321 3 3d2- -0.57559
3 3d1+ 0.28862 4 2px -2.11117 5 2px 0.57248 6 1s 1.36230 6 2px 0.38542
6 2py 0.30733 6 2pz 0.51742 7 1s -1.36257 7 2px 0.38540 7 2py -0.30735
7 2pz -0.51770 8 2px 0.83416 9 1s 1.45846 9 2px 0.48650 9 2py -0.98662
10 1s -1.45852 10 2px 0.48651 10 2py 0.98685 11 2px 0.64042
32.1 -0.00000 0.10676 1 1s 0.32016 1 1s 2.52719 1 2py -0.68917 1 2pz 0.74338 1 2py 3.41049
1 2pz -1.71556 1 3d0 0.63358 1 3d2+ 0.37042 1 3d1- -0.41452 2 1s -0.32876
2 1s -19.36784 2 2py 0.94652 2 2py -9.73815 2 2pz 3.91641 2 3d2+ 0.31093
2 3d1- -1.20050 3 1s 15.66138 3 2py 0.54310 3 2pz 0.34205 3 2pz -1.55727
4 1s 3.03090 4 2py 1.55275 4 2pz -1.29347 5 1s -1.81265 5 2pz 0.85919
6 1s 0.87635 6 2pz 0.88174 7 1s 0.87593 7 2pz 0.88157 8 1s 0.58739
8 2py -0.34389 8 2pz -0.53709 9 2py -0.72858 10 2py -0.72826 11 1s -0.28785
11 2py -0.72423
33.1 -0.00000 0.12220 1 1s -1.90947 1 1s 11.56301 1 2py -0.77783 1 2pz -1.42477 1 2py -4.62211
1 2pz 0.61834 1 3d1- -0.29741 2 1s 1.13078 2 2py -1.49716 2 2pz -1.48907
2 2py 11.81722 2 2pz 10.55461 2 3d0 1.88499 2 3d2+ 0.91345 3 1s 2.41948
3 1s -11.92011 3 2py -1.47338 3 2py -0.42965 3 2pz -5.49529 3 3d0 -0.77648
3 3d2+ 0.34467 4 1s 0.89711 4 2py -1.18105 4 2pz -2.00237 5 1s -1.48406
5 2py -0.26724 5 2pz 0.74818 6 1s -1.50532 6 2px -0.34154 6 2py 0.41593
6 2pz -0.31949 7 1s -1.50537 7 2px 0.34155 7 2py 0.41593 7 2pz -0.31950
8 1s 0.30755 8 2py 0.63844 8 2pz 0.33525 9 2px 0.51636 9 2py 0.55017
9 2pz 0.71231 10 2px -0.51634 10 2py 0.55020 10 2pz 0.71233 11 1s 1.95504
11 2py -0.39601 11 2pz 0.50518
34.1 -0.00000 0.14728 1 1s -1.44196 1 1s -1.83993 1 2py -0.80236 1 2pz 0.33535 1 2py 0.63900
1 2pz -3.13515 1 3d0 0.59819 1 3d1- -0.65677 2 1s 0.85831 2 1s 4.29604
2 2py -0.54472 2 2pz -0.33793 2 2py -0.42837 2 2pz 6.73803 2 3d0 0.74863
2 3d2+ 0.27672 2 3d1- -0.98063 3 1s 0.71356 3 1s -1.47355 3 2py -0.55779
3 2pz 1.58228 3 2py 0.72874 3 2pz -1.79837 3 3d0 -0.32052 4 1s -0.57829
4 1s -11.65687 4 2py -0.30436 4 2py -2.03451 4 2pz -5.05463 4 3d0 -0.38466
5 1s 0.40173 5 1s 8.32016 5 2py -0.25339 5 2pz -0.46974 5 2py -1.38780
5 2pz -3.15430 6 1s 0.74292 6 2px -0.29132 6 2pz 0.54485 7 1s 0.74285
7 2px 0.29135 7 2pz 0.54483 8 1s 0.48112 8 2pz -0.82079 9 1s -1.01704
10 1s -1.01705 11 1s 2.47251 11 2py -0.63071 11 2pz 0.60203
35.1 -0.00000 0.15769 1 2px 1.79970 1 2px -3.35917 1 3d1+ -1.00989 2 2px 4.38297 2 3d2- -0.82411
2 3d1+ -0.44890 3 2px -0.63759 3 2px -1.70784 3 3d2- -0.62561 4 2px -0.80644
6 1s 4.35352 6 2px 1.76769 6 2py -0.73024 6 2pz 0.76211 7 1s -4.35354
7 2px 1.76770 7 2py 0.73023 7 2pz -0.76212 9 1s -1.77870 9 2px -0.62924
9 2pz 0.64653 10 1s 1.77877 10 2px -0.62925 10 2pz -0.64653 11 2px 0.84531
36.1 -0.00000 0.16397 1 1s 3.91343 1 1s 11.45028 1 2py -0.55143 1 2pz 1.07086 1 2py 1.05198
1 2pz 1.44292 1 3d0 -0.31339 1 3d1- 0.27458 2 1s -0.95975 2 1s -27.03690
2 2py 1.64764 2 2pz 1.19060 2 2py 1.48704 2 2pz 2.48286 2 3d0 -1.18736
2 3d2+ 0.26261 2 3d1- -0.42654 3 1s 0.69911 3 1s 12.98740 3 2py 0.85247
3 2pz -1.33736 3 2py -3.91421 3 2pz 1.55298 3 3d0 0.87437 3 3d2+ -0.50698
3 3d1- -0.72324 4 1s -1.06261 4 2pz -0.60170 4 2py -1.76115 4 2pz -4.21670
5 1s 6.14357 5 2pz -0.43427 5 2py -1.51117 5 2pz -2.31589 6 1s 0.44370
6 2px 0.49223 6 2py 0.34226 7 1s 0.44357 7 2px -0.49217 7 2py 0.34230
8 1s -2.38564 8 2py -1.14425 9 1s 0.69465 9 2pz -0.81607 10 1s 0.69468
10 2pz -0.81610 11 1s -5.18860 11 2py 0.51356 11 2pz -1.36286
37.1 -0.00000 0.17933 1 1s -4.21455 1 1s -27.67184 1 2py 2.07097 1 2pz 0.40665 1 2py -1.56694
1 2pz -3.40228 1 3d2+ -0.33088 1 3d1- 0.81138 2 1s -0.76599 2 1s 5.83750
2 2pz 0.37901 2 2py -9.76413 2 2pz -11.65748 2 3d0 -0.86589 2 3d2+ -0.70202
2 3d1- 1.89221 3 1s 2.27413 3 1s 22.03158 3 2py 1.05463 3 2py -3.50318
3 2pz 1.12688 3 3d0 0.42954 4 1s 0.28102 4 1s 5.51328 4 2py 1.94418
4 2pz 3.39754 5 1s -4.38824 5 2py 0.48383 5 2pz 1.97462 6 1s 2.73425
6 2px 0.54235 7 1s 2.73423 7 2px -0.54234 8 1s 4.07819 8 2py 0.26562
8 2py 1.45451 8 2pz 0.59250 9 1s -3.29719 9 2px -0.80029 9 2py 0.36282
9 2pz 0.55625 10 1s -3.29731 10 2px 0.80032 10 2py 0.36284 10 2pz 0.55625
11 1s -2.46819 11 2pz -0.30620
38.1 -0.00000 0.19145 1 2px 0.78133 1 3d2- -0.26375 2 2px 0.43666 2 3d1+ 0.27251 3 2px 0.38517
3 2px -0.78730 3 3d1+ -0.79742 4 2px -1.40267 5 2px 1.29272 6 1s 0.85178
6 2px 0.72027 6 2py -0.27157 6 2pz 0.66546 7 1s -0.85165 7 2px 0.72019
7 2py 0.27159 7 2pz -0.66546 8 2px -0.55419 9 2px 0.68638 9 2pz -0.57163
10 2px 0.68632 10 2pz 0.57162 11 2px -0.75309
39.1 -0.00000 0.19529 1 1s -3.59284 1 1s -20.62646 1 2py -2.36893 1 2pz -0.52863 1 2py 0.50999
1 2pz -3.16312 1 3d0 -0.83033 1 3d2+ -0.96941 2 1s 3.69222 2 1s 40.27559
2 2py -1.29553 2 2pz -0.32806 2 2py 1.38023 2 2pz -6.52543 2 3d0 0.58767
2 3d2+ -0.66134 2 3d1- 2.27344 3 1s -1.40278 3 1s -18.08195 3 2py -0.26978
3 2pz 1.46000 3 2py 3.42691 3 2pz -0.62276 3 3d0 -0.67238 3 3d2+ 0.40621
3 3d1- 0.96927 4 1s -0.25704 4 2py -0.37009 4 2pz 0.68021 4 2py -1.64111
4 2pz 3.27606 4 3d2+ 0.25397 5 1s -2.95835 5 2py 1.58283 5 2pz 1.83730
6 1s 3.09155 6 2px 1.08645 6 2py -1.25875 6 2pz 0.27892 7 1s 3.09158
7 2px -1.08646 7 2py -1.25875 7 2pz 0.27892 8 1s -5.92875 8 2py -3.18950
8 2pz 0.57507 9 1s -2.04544 9 2px -0.76084 9 2py 0.41424 9 2pz 1.37961
10 1s -2.04544 10 2px 0.76082 10 2py 0.41421 10 2pz 1.37963 11 1s 6.43540
11 2py -1.01859 11 2pz 2.38377
40.1 -0.00000 0.19955 1 1s 18.36394 1 2py -1.42208 1 2py 4.27120 1 2pz 2.25844 1 3d0 0.40786
1 3d2+ -0.87000 1 3d1- -1.04433 2 1s -2.04874 2 1s -45.55720 2 2py -0.59260
2 2pz -2.19925 2 2py -6.39427 2 2pz 6.36272 2 3d0 1.16289 2 3d2+ 1.61500
2 3d1- 0.90140 3 1s 3.56178 3 1s 22.91860 3 2py -1.54204 3 2pz 2.54110
3 2py -2.57934 3 2pz -4.67645 3 3d0 -0.27785 3 3d2+ 0.50996 3 3d1- 1.08192
4 1s 0.65005 4 1s 9.51897 4 2pz -0.43193 4 2py 2.02859 4 2pz -3.81846
5 2py -0.54419 5 2pz 0.68923 6 1s -0.45097 6 2px -0.76661 6 2py -0.78118
6 2pz 0.54824 7 1s -0.45103 7 2px 0.76668 7 2py -0.78117 7 2pz 0.54820
8 1s -3.17375 8 2py -0.67728 8 2pz -0.69940 9 1s -4.20171 9 2px -1.10289
9 2pz 1.34599 10 1s -4.20180 10 2px 1.10294 10 2pz 1.34609 11 1s 6.52266
11 2py -1.89492 11 2pz 3.27584
41.1 -0.00000 0.21155 1 2px 0.74980 1 2px -0.72609 2 2px 0.70616 2 2px 2.57276 2 3d1+ 1.73228
3 2px -0.77961 3 3d2- 0.83055 3 3d1+ -1.58369 4 2px -2.08785 4 3d1+ 0.33688
5 2px -1.27895 6 1s -0.39380 6 2pz -0.42047 7 1s 0.39256 7 2pz 0.42004
9 1s -1.96623 9 2px -0.28592 9 2py 0.78822 9 2pz -0.58897 10 1s 1.96725
10 2px -0.28617 10 2py -0.78856 10 2pz 0.58875 11 2px -1.84558
42.1 -0.00000 0.21628 1 1s -1.70593 1 1s -2.55098 1 2py -1.58259 1 2pz 2.16178 1 2py 4.40505
1 2pz -1.38900 1 3d0 -0.50660 1 3d2+ -2.45059 1 3d1- 0.76869 2 1s -0.55354
2 1s 2.33977 2 2py 2.07918 2 2pz 1.17437 2 2py -5.80499 2 2pz -3.45983
2 3d0 -1.19030 2 3d2+ -1.10611 2 3d1- 2.92563 3 1s -1.14939 3 1s -0.25053
3 2py 2.31928 3 2pz -1.35141 3 2py -1.31522 3 2pz 1.29423 3 3d0 0.41070
3 3d2+ 1.33585 3 3d1- 1.18886 4 1s 0.41360 4 1s 8.16561 4 2py 3.96158
4 2pz 1.74809 4 3d1- -0.26860 5 1s -2.75386 5 2py 1.24296 5 2pz 0.43733
6 1s 5.16861 6 2px 1.38509 6 2py -1.39041 6 2pz 1.67969 7 1s 5.16879
7 2px -1.38511 7 2py -1.39044 7 2pz 1.67987 8 1s -9.30032 8 2py -2.99673
8 2pz 0.69909 9 1s -2.11712 9 2px -0.46495 9 2py 1.17499 10 1s -2.11643
10 2px 0.46479 10 2py 1.17472 11 1s -0.97497 11 2py 2.98310
43.1 -0.00000 0.22313 1 2px 2.03247 1 2px -3.21584 1 3d2- 1.36899 1 3d1+ -0.93203 2 2px -0.60424
2 2px 1.41629 2 3d2- -0.71649 3 2px 2.54269 3 2px -3.03334 3 3d2- -0.48223
3 3d1+ 1.22078 4 2px 1.50474 5 2px -1.20502 6 1s 5.57640 6 2px 2.81976
6 2pz 0.52710 7 1s -5.57633 7 2px 2.81976 7 2pz -0.52707 8 2px 1.83590
9 1s 4.88719 9 2px 2.71126 9 2py -0.53235 9 2pz -0.57592 10 1s -4.88721
10 2px 2.71122 10 2py 0.53240 10 2pz 0.57594 11 2px 1.87517
44.1 -0.00000 0.23168 1 1s 2.87105 1 1s -2.80362 1 2py 2.77121 1 2py -0.68489 1 2pz 1.38503
1 3d0 -0.78919 1 3d2+ 1.53061 1 3d1- 1.87243 2 1s 0.50038 2 1s 1.54763
2 2py 2.49400 2 2pz 2.36120 2 2py -6.77903 2 2pz -3.74611 2 3d0 -2.59846
2 3d2+ -2.29693 2 3d1- 0.82296 3 1s -4.67252 3 1s 2.01387 3 2py 2.70651
3 2pz 0.92153 3 2py 1.93425 3 3d0 0.81296 3 3d1- 0.67606 4 1s 7.91600
4 2pz 0.25857 4 2py 6.28088 4 2pz 4.97246 5 1s -6.44344 5 2py 1.47607
5 2pz 1.45041 6 1s -1.49363 6 2px 0.97210 6 2py 1.76752 6 2pz -1.31088
7 1s -1.49383 7 2px -0.97199 7 2py 1.76751 7 2pz -1.31089 8 1s 0.25782
8 1s 3.54819 8 2py 0.92459 8 2pz 1.07411 9 1s -1.50122 9 2px -1.37440
9 2pz -0.30181 10 1s -1.50114 10 2px 1.37439 10 2pz -0.30179 11 1s 0.62977
11 2pz 0.45480

Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)

CI vector
=========

22220000 0.7973128 -0.0000099 0.4795084 0.0000023 0.0227077
222ba000 0.0000172 -0.6875197 -0.0000414 0.0015865 0.0000001
222ab000 -0.0000172 0.6875197 0.0000414 -0.0015865 -0.0000001
22b20a00 -0.0000001 -0.0015047 0.0000044 -0.6872165 -0.0000152
22a20b00 0.0000001 0.0015047 -0.0000044 0.6872165 0.0000152
222b0a00 0.0060346 -0.0000016 0.0283699 0.0000155 -0.6866395
222a0b00 -0.0060346 0.0000016 -0.0283699 -0.0000155 0.6866395
22a2b000 0.3636811 0.0000442 -0.5769083 -0.0000034 -0.0195242
22b2a000 -0.3636811 -0.0000442 0.5769083 0.0000034 0.0195242
b222a000 -0.0792778 0.0000020 -0.1122729 -0.0000008 -0.0141170
a222b000 0.0792778 -0.0000020 0.1122729 0.0000008 0.0141170
202b0a20 -0.0009562 0.0000002 -0.0043395 -0.0000022 0.1063695
202a0b20 0.0009562 -0.0000002 0.0043395 0.0000022 -0.1063695
202ba020 -0.0000025 0.1060607 0.0000064 -0.0002251 -0.0000000
202ab020 0.0000025 -0.1060607 -0.0000064 0.0002251 0.0000000
20a20b20 -0.0000000 -0.0002460 0.0000006 -0.0998355 -0.0000024
20b20a20 0.0000000 0.0002460 -0.0000006 0.0998355 0.0000024
02222000 -0.0984627 0.0000015 -0.0732353 -0.0000004 -0.0067392
2b2200a0 -0.0965178 0.0000017 -0.0875514 -0.0000005 -0.0055347
2a2200b0 0.0965178 -0.0000017 0.0875514 0.0000005 0.0055347
20a2b020 -0.0508873 -0.0000066 0.0860891 0.0000005 0.0030247
20b2a020 0.0508873 0.0000066 -0.0860891 -0.0000005 -0.0030247
20220020 -0.0830805 0.0000011 -0.0429127 -0.0000002 -0.0008229
2ba2b0a0 0.0238803 0.0000046 -0.0691800 -0.0000005 -0.0034714
2ab2a0b0 0.0238803 0.0000046 -0.0691800 -0.0000005 -0.0034714
b2a22000 -0.0689868 -0.0000034 0.0185571 0.0000003 -0.0001449
a2b22000 0.0689868 0.0000034 -0.0185571 -0.0000003 0.0001449
2a2ba0b0 -0.0000010 0.0644851 0.0000045 -0.0000756 0.0000000
2b2ab0a0 -0.0000010 0.0644851 0.0000045 -0.0000756 0.0000000
a22b2000 -0.0000033 0.0631976 0.0000020 0.0002574 -0.0000002
b22a2000 0.0000033 -0.0631976 -0.0000020 -0.0002574 0.0000002
222b000a 0.0625995 -0.0000017 0.0620909 0.0000004 0.0040034
222a000b -0.0625995 0.0000017 -0.0620909 -0.0000004 -0.0040034
ab22b0a0 0.0592033 -0.0000003 0.0104305 0.0000001 0.0020606
ba22a0b0 0.0592033 -0.0000003 0.0104305 0.0000001 0.0020606
022b2a00 -0.0000642 0.0000001 -0.0017626 -0.0000011 0.0571014
022a2b00 0.0000642 -0.0000001 0.0017626 0.0000011 -0.0571014
02b22a00 0.0000000 0.0001352 -0.0000003 0.0527793 0.0000014
02a22b00 -0.0000000 -0.0001352 0.0000003 -0.0527793 -0.0000014
22022000 -0.0525743 -0.0000039 0.0411834 0.0000003 0.0017243

TOTAL ENERGIES -266.84470478 -266.72853206 -266.69113328
-266.65773566 -266.63639669

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 253.30 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP

2 5 9.59 700 1000 520 2100 2140
GEOM BASIS MCVARS RHF MCSCF

PROGRAMS * TOTAL MULTI HF-SCF INT
CPU TIMES * 99.23 80.58 6.73 11.80
REAL TIME * 106.05 SEC
DISK USED * 262.96 MB (local), 9.47 GB (total)
SF USED * 453.86 MB
GA USED * 281.20 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * RS2-F12 (Explicitly correlated CASPT2 Theory) Authors: T. Shiozaki and H.-J. Werner (2010)
using RS2 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)

IPEA shift= 0.30

Level shift= 0.30

Atom=C basis=aug-cc-pVDZ-JKFI lmin=0 lmax=3
Atom=O basis=aug-cc-pVDZ-JKFI lmin=0 lmax=3
Atom=H basis=aug-cc-pVDZ-JKFI lmin=0 lmax=2

Basis set AUG-CC-PVDZ/JKFIT generated. Number of basis functions: 622

Atom=C basis=cc-pVDZ-F12_OPT lmin=0 lmax=4
Atom=O basis=cc-pVDZ-F12_OPT lmin=0 lmax=4
Atom=H basis=cc-pVDZ-F12_OPT lmin=0 lmax=2

Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 462

Atom=C basis=aug-cc-pVDZ-MP2F lmin=0 lmax=3
Atom=O basis=aug-cc-pVDZ-MP2F lmin=0 lmax=3
Atom=H basis=aug-cc-pVDZ-MP2F lmin=0 lmax=2

Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 498

Deleting transformed integrals

Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06

Number of optimized states: 5 Roots: 1 2 3 4 5
Number of reference states: 5 Roots: 1 2 3 4 5
CAUTION!!! THIS WILL BE UPDATED SOON

Reference symmetry: 1 Singlet
Number of electrons: 40
Maximum number of shells: 7
Maximum number of spin couplings: 132

Reference space: 1107 conf 1764 CSFs
N elec internal: 64027 conf 188412 CSFs
N-1 el internal: 80249 conf 406140 CSFs
N-2 el internal: 85022 conf 736212 CSFs

Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12

Number of core orbitals: 5 ( 5 )
Number of closed-shell orbitals: 11 ( 11 )
Number of active orbitals: 8 ( 8 )
Number of external orbitals: 223 ( 223 )

Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6

Optimizing Gaussian exponents for each gem_beta

Geminal optimization for beta= 1.0000
Weight function: m=0, omega= 1.4646

Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
Convergence reached after 2 iterations. Final gradient= 8.31D-16, Step= 4.24D-06, Delta= 1.28D-09

Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328
Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224

Basis F12-ABS EwMin= 1.11E-04 EwMax= 7.37E+00 EwRatio= 1.50E-05
Basis F12-CABS EwMin= 8.64E-07 EwMax= 1.00E+00 EwRatio= 1.11E-04

Symmetry-adapted CABS vectors are used:462

Integral transformation finished. Total CPU: 5.32 sec, npass= 1 Memory used: 20.14 MW

Number of p-space configurations: 20

Reference wavefunction optimized for reference space (refopt=1)

State Reference Energy
1 -266.84470478
2 -266.72853206
3 -266.69113328
4 -266.65773566
5 -266.63639669

Weight factors for SA-density in H0: 0.200000 0.200000 0.200000 0.200000 0.200000

FIMAX= 0.20D+00 FXMAX= 0.12D-06 DIAG= F F NOREF=1 NOINT=0 IHPPD=2

Nuclear energy: 179.40551589
Core energy: -294.14544635
Zeroth-order valence energy: -14.44340835 -14.25593780 -14.27074387 -14.24265013 -14.23768521
Zeroth-order total energy: -129.18333880 -128.99586826 -129.01067433 -128.98258059 -128.97761567
First-order energy: -137.66136597 -137.73266380 -137.68045895 -137.67515507 -137.65878102
CPU time for CABS construction 0.00 seconds

AO(A)-basis ORBITAL loaded. Number of functions: 247
RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 462
Basis set AUG-CC-PVDZ-JKFI loaded. Number of basis functions: 622
DF-basis AUG-CC-PVDZ/JKFIT loaded. Number of functions: 622

Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09
THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08

CPU time for Fock matrix formation 1.72 seconds
CPU time for orbital space definition 0.90 seconds

AO(A)-basis ORBITAL loaded. Number of functions: 247
RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 462
Basis set AUG-CC-PVDZ-MP2F loaded. Number of basis functions: 498
DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 498

Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09
THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08

CPU time for F12 integral evaluation 30.74 seconds

CPU time for 2-ext Coulomb integrals J_XX 5.28 sec, Elapsed time= 5.36 sec
CPU time for 2-ext Coulomb integrals J_XX(AO) 3.85 sec, Elapsed time= 3.93 sec
CPU time for 2-ext Coulomb integrals J_XX(AO) 2.11 sec, Elapsed time= 2.16 sec
CPU time for 2-ext Coulomb integrals J_XX(AO) 3.03 sec, Elapsed time= 3.07 sec

CPU time for 2-ext Coulomb integrals J_Xo 1.11 sec, Elapsed time= 1.14 sec
CPU time for 2-ext Coulomb integrals J_Xo(AO) 0.73 sec, Elapsed time= 0.74 sec

CPU time for F12 integral evaluation (CABS singles) 19.79 seconds
CPU time for F12 integral contraction 23.32 seconds

Number of blocks in overlap matrix: 2 Smallest eigenvalue: 0.21D-02
Number of N-2 electron functions: 361
Number of N-1 electron functions: 406140

Number of internal configurations: 188412
Number of singly external configurations: 90569220
Number of doubly external configurations: 8978203
Total number of contracted configurations: 99735835
Total number of uncontracted configurations:18375054804

Sum of B, X, and V contributions
================================
1 -0.1674290542

CPU time for 2RDM and 3RDM contraction 22.02 seconds
CPU time for C matrix preparation 0.09 seconds

Semi-internal contributions
================================
1 -0.0059226917
* direct (semi) -0.0116640192
* hy (semi-semi) 0.0057720574
* hy (semi-pair) -0.0000307299

CPU time for F12 semi-internal treatment 1059.87 seconds

Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 13.30 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1704880 words, CPU-time: 0.00 seconds.

A level shift of 0.30 is applied.

ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.05058021 -0.01517406 -266.85987884 -0.01517406 -0.76178678 0.51D-01 0.14D+00 1472.65
2 1 1 1.19461167 -0.82439935 -267.66910412 -0.80922528 0.00019294 0.32D-03 0.28D-03 3229.10
3 1 1 1.19527330 -0.82680761 -267.67151239 -0.00240827 -0.00172211 0.17D-04 0.36D-05 4998.19
4 1 1 1.19543970 -0.82692194 -267.67162672 -0.00011433 0.00004012 0.36D-06 0.51D-06 6762.25
5 1 1 1.19548086 -0.82693709 -267.67164187 -0.00001515 -0.00005345 0.45D-07 0.11D-07 8529.51
6 1 1 1.19548548 -0.82693868 -267.67164345 -0.00000159 0.00000182 0.13D-08 0.19D-08 10247.02
7 1 1 1.19548757 -0.82693927 -267.67164405 -0.00000059 -0.00000244 0.19D-09 0.57D-10 12042.39
8 1 1 1.19548777 -0.82693933 -267.67164410 -0.00000006 0.00000010 0.75D-11 0.95D-11 13841.45

Energies without level shift correction:

8 1 1 1.19548777 -0.76829299 -267.61299777

Energy contributions for state 1.1:
===================================

Energy contr. SQ.Norm of FOWF
Space I -0.00774026 0.00329259
Space S -0.16074414 0.05117417
Space P -0.59980859 0.14102101

=====================================
Analysis of CPU times by interactions
=====================================

I S P
I 0.6%
S 2.1% 2.6%
P 0.1% 82.3% 0.1%

F12 init: 8.2%
Other: 3.9%

Total CPU: 14115.0 seconds
=====================================

Reference coefficients greater than 0.0500000
=============================================
2222222222222220000 0.7973128
2222222222222/2\000 0.5143228
222222222222/2200\0 0.1364968
22222222222/222\000 0.1121157
2222222222202222000 -0.0984627
22222222222/2\22000 0.0975621
22222222222222/000\ -0.0885291
2222222222220220020 -0.0830805
22222222222//22\0\0 -0.0791227
22222222222/\22/0\0 -0.0727251
2222222222220/2\020 -0.0719655
2222222222222022000 -0.0525742

RESULTS FOR STATE 1.1
======================

Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)

Energy contributions of configuration classes

CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00329259 -0.00773216 0.80961979
Singles 0.05117417 -0.16605624 -0.35129403
Pairs 0.14102101 -0.76723753 -1.45861683
Total 1.19548777 -0.94102592 -1.00029107
+++++++++++++++++++++++++++++++++++++++++++++++++++

Reference energy -266.84470478
Nuclear energy 179.40551589
Kinetic energy 267.27793668
One electron energy -719.33508878
Two electron energy 272.25792878
Virial quotient -1.00147303
Correlation energy -0.82693933
!RSPT2 STATE 1.1 Energy -267.844995846491

Properties without orbital relaxation:

!RSPT2 STATE 1.1 Dipole moment 0.00000192 0.45521042 -1.81669256
Dipole moment /Debye 0.00000487 1.15695370 -4.61726948

Reference wavefunction optimized for reference space (refopt=1)

State Reference Energy
1 -266.84470478
2 -266.72853206
3 -266.69113328
4 -266.65773566
5 -266.63639669

Number of blocks in overlap matrix: 2 Smallest eigenvalue: 0.15D-02
Number of N-2 electron functions: 361
Number of N-1 electron functions: 406140

Number of internal configurations: 188412
Number of singly external configurations: 90569220
Number of doubly external configurations: 8978203
Total number of contracted configurations: 99735835
Total number of uncontracted configurations:18375054804

Sum of B, X, and V contributions
================================
1 -0.1668355439

CPU time for 2RDM and 3RDM contraction 20.26 seconds
CPU time for C matrix preparation 0.18 seconds

Semi-internal contributions
================================
1 -0.0057822327
* direct (semi) -0.0114756297
* hy (semi-semi) 0.0057213551
* hy (semi-pair) -0.0000279582

CPU time for F12 semi-internal treatment 1079.16 seconds

Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 13.12 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1704880 words, CPU-time: 0.00 seconds.

A level shift of 0.30 is applied.

ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.04570870 -0.01371261 -266.74224467 -0.01371261 -0.76086404 0.46D-01 0.15D+00 15463.69
INCONSISTENT REFFERENCE ENERGY FOR STATE 1: -14.25593781 -14.25593780 0.327D-08 Norm of Ref= 1.0000000000 OVERLAP= 0.0000000000
2 1 1 1.19592252 -0.82584398 -267.55437604 -0.81213137 0.00083623 0.32D-03 0.23D-03 17261.65
INCONSISTENT REFFERENCE ENERGY FOR STATE 1: -14.25593781 -14.25593780 0.327D-08 Norm of Ref= 1.0000000000 OVERLAP= 0.0000000000
3 1 1 1.19659705 -0.82807548 -267.55660753 -0.00223150 -0.00149272 0.14D-04 0.31D-05 19050.85
INCONSISTENT REFFERENCE ENERGY FOR STATE 1: -14.25593781 -14.25593780 0.327D-08 Norm of Ref= 1.0000000000 OVERLAP= 0.0000000000
4 1 1 1.19676426 -0.82817898 -267.55671104 -0.00010350 0.00003413 0.30D-06 0.36D-06 20841.83
INCONSISTENT REFFERENCE ENERGY FOR STATE 1: -14.25593781 -14.25593780 0.327D-08 Norm of Ref= 1.0000000000 OVERLAP= 0.0000000000
5 1 1 1.19679742 -0.82819113 -267.55672319 -0.00001215 -0.00004799 0.32D-07 0.77D-08 22624.49
INCONSISTENT REFFERENCE ENERGY FOR STATE 1: -14.25593781 -14.25593780 0.327D-08 Norm of Ref= 1.0000000000 OVERLAP= 0.0000000000
6 1 1 1.19680200 -0.82819265 -267.55672471 -0.00000152 -0.00000375 0.90D-09 0.12D-08 24401.08
INCONSISTENT REFFERENCE ENERGY FOR STATE 1: -14.25593781 -14.25593780 0.327D-08 Norm of Ref= 1.0000000000 OVERLAP= 0.0000000000
7 1 1 1.19680353 -0.82819308 -267.55672514 -0.00000043 -0.00000700 0.12D-09 0.33D-10 26165.16
INCONSISTENT REFFERENCE ENERGY FOR STATE 1: -14.25593781 -14.25593780 0.327D-08 Norm of Ref= 1.0000000000 OVERLAP= 0.0000000000
8 1 1 1.19680373 -0.82819314 -267.55672520 -0.00000006 -0.00000513 0.43D-11 0.55D-11 27924.88

Energies without level shift correction:

8 1 1 1.19680373 -0.76915202 -267.49768408

Energy contributions for state 1.1:
===================================

Energy contr. SQ.Norm of FOWF
Space I -0.00977376 0.00452302
Space S -0.14604174 0.04580430
Space P -0.61333652 0.14647641

=====================================
Analysis of CPU times by interactions
=====================================

I S P
I 0.6%
S 2.2% 2.8%
P 0.1% 81.1% 0.1%

F12 init: 7.9%
Other: 5.3%

Total CPU: 28680.9 seconds
=====================================

Wavefunction saved on 1.1

Reference coefficients greater than 0.0500000
=============================================
22222222222222/\000 0.9722997
22222222222202/\020 -0.1499925
222222222222/2\/0\0 0.0978063
22222222222/22\2000 0.0893746
222222222222/2/\0\0 -0.0539776

RESULTS FOR STATE 1.1
======================

Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)

Energy contributions of configuration classes

CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00452302 -0.00976009 0.80647764
Singles 0.04580430 -0.15120415 -0.31961902
Pairs 0.14647641 -0.78017198 -1.48766953
Total 1.19680373 -0.94113623 -1.00081091
+++++++++++++++++++++++++++++++++++++++++++++++++++

Reference energy -266.72853206
Nuclear energy 179.40551589
Kinetic energy 267.63974212
One electron energy -719.44500817
Two electron energy 272.48276708
Virial quotient -0.99968982
Correlation energy -0.82819314
!RSPT2 STATE 1.1 Energy -267.729342971769

Properties without orbital relaxation:

!RSPT2 STATE 1.1 Dipole moment 0.00001170 0.34386422 -0.47034243
Dipole moment /Debye 0.00002973 0.87395842 -1.19541291

Reference wavefunction optimized for reference space (refopt=1)

State Reference Energy
1 -266.84470478
2 -266.72853206
3 -266.69113328
4 -266.65773566
5 -266.63639669

Number of blocks in overlap matrix: 2 Smallest eigenvalue: 0.19D-02
Number of N-2 electron functions: 361
Number of N-1 electron functions: 406140

Number of internal configurations: 188412
Number of singly external configurations: 90569220
Number of doubly external configurations: 8978203
Total number of contracted configurations: 99735835
Total number of uncontracted configurations:18375054804

Sum of B, X, and V contributions
================================
1 -0.1678515219

CPU time for 2RDM and 3RDM contraction 20.35 seconds
CPU time for C matrix preparation 0.10 seconds

Semi-internal contributions
================================
1 -0.0060999884
* direct (semi) -0.0120552974
* hy (semi-semi) 0.0059928097
* hy (semi-pair) -0.0000375008

CPU time for F12 semi-internal treatment 1048.07 seconds

Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 11.99 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1704880 words, CPU-time: 0.00 seconds.

A level shift of 0.30 is applied.

ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.05419936 -0.01625981 -266.70739309 -0.01625981 -0.76567868 0.54D-01 0.14D+00 29504.64
INCONSISTENT REFFERENCE ENERGY FOR STATE 1: -14.27074373 -14.27074387 0.144D-06 Norm of Ref= 1.0000000000 OVERLAP= 0.0000000000

behnam nikoobakht

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Apr 16, 2022, 2:13:43 PM4/16/22

to molpr...@googlegroups.com

Dear Molpro developer,

This is just a friendly reminder regarding the following message sent a week ago.

Any comments and help would be appreciated.

Thank you

Behnam

Hans-Joachim Werner

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Apr 17, 2022, 3:47:17 PM4/17/22

to behnam nikoobakht, molpr...@googlegroups.com

Likely, the problem arises because your structure is very slightly distorted from symmetry. This can lead to near degeneracies and problems as you observe. I would suggest to clean the symmetry and try again.
Joachim Werner

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