Question about EOM calculation
28 views
Skip to first unread message
behnam nikoobakht
Nov 29, 2021, 1:44:55 PM11/29/21
to molpr...@googlegroups.com
Dear All,
I am doing an EOM calculation to compute the excited state energies. I ran my calculation and got the following output file. The calculation seems to stop. I would appreciate it if you could advise me.
Best regards,
Behnam
Primary working directories : /scratch/behnam/molpro/155537/molpro.vCwivVCLud
Secondary working directories : /scratch/behnam/molpro/155537/molpro.vCwivVCLud
Wavefunction directory : /home/behnam/wfu/
Main file repository : /scratch/behnam/molpro/155537/molpro.vCwivVCLud/
id : tcheid
Nodes nprocs
node17.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= 0.07 sec
***,CH2OO
gprint,basis
gexpec,dm,sm,qm
!
basis=aug-cc-pVDZ
geometry={
angstrom
c
c 1 cc2
c 2 cc3 1 ccc3
o 3 oc4 2 occ4 1 dih4
o 4 oo5 3 ooc5 2 dih5
c 3 cc6 2 ccc6 1 dih6
h 1 hc7 2 hcc7 3 dih7
h 1 hc8 2 hcc8 3 dih8
h 2 hc9 3 hcc9 6 dih9
h 6 hc10 3 hcc10 2 dih10
h 6 hc11 3 hcc11 2 dih11
h 6 hc12 3 hcc12 2 dih12
}
cc2=1.340143
cc3=1.436321
ccc3=124.945
oc4=1.292537
occ4=113.765
dih4=180.000
oo5=1.345645
ooc5=117.606
dih5=180.000
cc6=1.471119
ccc6=128.152
dih6=0.000
hc7=1.079278
hcc7=122.336
dih7=0.000
hc8=1.078730
hcc8=120.540
dih8=180.000
hc9=1.082018
hcc9=114.811
dih9=180.000
hc10=1.083534
hcc10=112.129
dih10=0.000
hc11=1.091503
hcc11=108.689
dih11=123.062
hc12=1.091503
hcc12=108.689
dih12=-123.062
!
{hf;wf,46,1,0}
ccsd
eom,-5.1,-2.1
Commands initialized (763), CPU time= 0.03 sec, 617 directives.
Default parameters read. Elapsed time= 0.25 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: 29-Nov-21 TIME: 03:54:12
**********************************************************************************************************************************
SHA1: 8dbd9ae1082e4ce945b0f27595c9eb2d4aa09004
**********************************************************************************************************************************
Variable memory set to 9000000000 words, buffer space
SETTING BASIS = AUG-CC-PVDZ
SETTING CC2 = 1.34014300
SETTING CC3 = 1.43632100
SETTING CCC3 = 124.94500000
SETTING OC4 = 1.29253700
SETTING OCC4 = 113.76500000
SETTING DIH4 = 180.00000000
SETTING OO5 = 1.34564500
SETTING OOC5 = 117.60600000
SETTING DIH5 = 180.00000000
SETTING CC6 = 1.47111900
SETTING CCC6 = 128.15200000
SETTING DIH6 = 0.00000000D+00
SETTING HC7 = 1.07927800
SETTING HCC7 = 122.33600000
SETTING DIH7 = 0.00000000D+00
SETTING HC8 = 1.07873000
SETTING HCC8 = 120.54000000
SETTING DIH8 = 180.00000000
SETTING HC9 = 1.08201800
SETTING HCC9 = 114.81100000
SETTING DIH9 = 180.00000000
SETTING HC10 = 1.08353400
SETTING HCC10 = 112.12900000
SETTING DIH10 = 0.00000000D+00
SETTING HC11 = 1.09150300
SETTING HCC11 = 108.68900000
SETTING DIH11 = 123.06200000
SETTING HC12 = 1.09150300
SETTING HCC12 = 108.68900000
SETTING DIH12 = -123.06200000
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S aug-cc-pVDZ selected for orbital group 1
Library entry C P aug-cc-pVDZ selected for orbital group 1
Library entry C D aug-cc-pVDZ selected for orbital group 1
Library entry O S aug-cc-pVDZ selected for orbital group 2
Library entry O P aug-cc-pVDZ selected for orbital group 2
Library entry O D aug-cc-pVDZ selected for orbital group 2
Library entry H S aug-cc-pVDZ selected for orbital group 4
Library entry H P aug-cc-pVDZ selected for orbital group 4
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Asymmetric top
Symmetry elements: X
Rotational constants: 1.8899986 2.3755883 8.7609513 GHz (calculated with average atomic masses)
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 -0.080883595 -4.746846561
2 C 6.00 0.000000000 -1.208493648 -2.479233672
3 C 6.00 0.000000000 0.091435173 -0.096513351
4 O 8.00 0.000000000 -1.399533407 1.838174975
5 O 8.00 0.000000000 -0.333942533 4.147040302
6 C 6.00 0.000000000 2.833026823 0.364075384
7 H 1.00 0.000000000 1.947865821 -4.956366336
8 H 1.00 0.000000000 -1.191739351 -6.456085899
9 H 1.00 0.000000000 -3.248705690 -2.343567820
10 H 1.00 0.000000000 3.907929155 -1.378675056
11 H 1.00 -1.637511150 3.308224784 1.524779935
12 H 1.00 1.637511150 3.308224784 1.524779935
Bond lengths in Bohr (Angstrom)
1-2 2.532503238 1-7 2.039539832 1-8 2.038504262 2-3 2.714253317 2-9 2.044717682
( 1.340143000) ( 1.079278000) ( 1.078730000) ( 1.436321000) ( 1.082018000)
3- 4 2.442540936 3- 6 2.780012007 4- 5 2.542900511 6-10 2.047582507 6-11 2.062641734
( 1.292537000) ( 1.471119000) ( 1.345645000) ( 1.083534000) ( 1.091503000)
6-12 2.062641734
( 1.091503000)
Bond angles
1-2-3 124.94500000 1-2-9 120.24400000 2-1-7 122.33600000 2-1-8 120.54000000
2-3-4 113.76500000 2-3-6 128.15200000 3-2-9 114.81100000 3-4-5 117.60600000
3- 6-10 112.12900000 3- 6-11 108.68900000 3- 6-12 108.68900000 4- 3- 6 118.08300000
7- 1- 8 117.12400000 10- 6-11 110.97799145 10- 6-12 110.97799145 11- 6-12 105.10112350
BASIS DATA
Nr Sym Nuc Type Exponents Contraction coefficients
1.1 A' 1 1s 6665.000000 0.000692 -0.000146 0.000000
2.1 A' 1000.000000 0.005329 -0.001154 0.000000
3.1 A' 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
4.1 A' 1 1s 0.046900 1.000000
5.1 A' 1 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
6.1 A' 1 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
7.1 A' 1 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
8.1 A' 1 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
9.1 A' 1 2py 0.040410 1.000000
10.1 A' 1 2pz 0.040410 1.000000
11.1 A' 1 3d0 0.550000 1.000000
12.1 A' 1 3d2+ 0.550000 1.000000
13.1 A' 1 3d1- 0.550000 1.000000
14.1 A' 1 3d0 0.151000 1.000000
15.1 A' 1 3d2+ 0.151000 1.000000
16.1 A' 1 3d1- 0.151000 1.000000
17.1 A' 2 1s 6665.000000 0.000692 -0.000146 0.000000
18.1 A' 1000.000000 0.005329 -0.001154 0.000000
19.1 A' 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
20.1 A' 2 1s 0.046900 1.000000
21.1 A' 2 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
22.1 A' 2 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
23.1 A' 2 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
24.1 A' 2 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
25.1 A' 2 2py 0.040410 1.000000
26.1 A' 2 2pz 0.040410 1.000000
27.1 A' 2 3d0 0.550000 1.000000
28.1 A' 2 3d2+ 0.550000 1.000000
29.1 A' 2 3d1- 0.550000 1.000000
30.1 A' 2 3d0 0.151000 1.000000
31.1 A' 2 3d2+ 0.151000 1.000000
32.1 A' 2 3d1- 0.151000 1.000000
33.1 A' 3 1s 6665.000000 0.000692 -0.000146 0.000000
34.1 A' 1000.000000 0.005329 -0.001154 0.000000
35.1 A' 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
36.1 A' 3 1s 0.046900 1.000000
37.1 A' 3 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
38.1 A' 3 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
39.1 A' 3 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
40.1 A' 3 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
41.1 A' 3 2py 0.040410 1.000000
42.1 A' 3 2pz 0.040410 1.000000
43.1 A' 3 3d0 0.550000 1.000000
44.1 A' 3 3d2+ 0.550000 1.000000
45.1 A' 3 3d1- 0.550000 1.000000
46.1 A' 3 3d0 0.151000 1.000000
47.1 A' 3 3d2+ 0.151000 1.000000
48.1 A' 3 3d1- 0.151000 1.000000
49.1 A' 4 1s 11720.000000 0.000710 -0.000160 0.000000
50.1 A' 1759.000000 0.005470 -0.001263 0.000000
51.1 A' 400.800000 0.027837 -0.006267 0.000000
113.700000 0.104800 -0.025716 0.000000
37.030000 0.283062 -0.070924 0.000000
13.270000 0.448719 -0.165411 0.000000
5.025000 0.270952 -0.116955 0.000000
1.013000 0.015458 0.557368 0.000000
0.302300 -0.002585 0.572759 1.000000
52.1 A' 4 1s 0.078960 1.000000
53.1 A' 4 2py 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
54.1 A' 4 2pz 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
55.1 A' 4 2py 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
56.1 A' 4 2pz 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
57.1 A' 4 2py 0.068560 1.000000
58.1 A' 4 2pz 0.068560 1.000000
59.1 A' 4 3d0 1.185000 1.000000
60.1 A' 4 3d2+ 1.185000 1.000000
61.1 A' 4 3d1- 1.185000 1.000000
62.1 A' 4 3d0 0.332000 1.000000
63.1 A' 4 3d2+ 0.332000 1.000000
64.1 A' 4 3d1- 0.332000 1.000000
65.1 A' 5 1s 11720.000000 0.000710 -0.000160 0.000000
66.1 A' 1759.000000 0.005470 -0.001263 0.000000
67.1 A' 400.800000 0.027837 -0.006267 0.000000
113.700000 0.104800 -0.025716 0.000000
37.030000 0.283062 -0.070924 0.000000
13.270000 0.448719 -0.165411 0.000000
5.025000 0.270952 -0.116955 0.000000
1.013000 0.015458 0.557368 0.000000
0.302300 -0.002585 0.572759 1.000000
68.1 A' 5 1s 0.078960 1.000000
69.1 A' 5 2py 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
70.1 A' 5 2pz 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
71.1 A' 5 2py 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
72.1 A' 5 2pz 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
73.1 A' 5 2py 0.068560 1.000000
74.1 A' 5 2pz 0.068560 1.000000
75.1 A' 5 3d0 1.185000 1.000000
76.1 A' 5 3d2+ 1.185000 1.000000
77.1 A' 5 3d1- 1.185000 1.000000
78.1 A' 5 3d0 0.332000 1.000000
79.1 A' 5 3d2+ 0.332000 1.000000
80.1 A' 5 3d1- 0.332000 1.000000
81.1 A' 6 1s 6665.000000 0.000692 -0.000146 0.000000
82.1 A' 1000.000000 0.005329 -0.001154 0.000000
83.1 A' 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
84.1 A' 6 1s 0.046900 1.000000
85.1 A' 6 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
86.1 A' 6 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
87.1 A' 6 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
88.1 A' 6 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
89.1 A' 6 2py 0.040410 1.000000
90.1 A' 6 2pz 0.040410 1.000000
91.1 A' 6 3d0 0.550000 1.000000
92.1 A' 6 3d2+ 0.550000 1.000000
93.1 A' 6 3d1- 0.550000 1.000000
94.1 A' 6 3d0 0.151000 1.000000
95.1 A' 6 3d2+ 0.151000 1.000000
96.1 A' 6 3d1- 0.151000 1.000000
97.1 A' 7 1s 13.010000 0.019685 0.000000
98.1 A' 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
99.1 A' 7 1s 0.029740 1.000000
100.1 A' 7 2py 0.727000 1.000000
101.1 A' 7 2pz 0.727000 1.000000
102.1 A' 7 2py 0.141000 1.000000
103.1 A' 7 2pz 0.141000 1.000000
104.1 A' 8 1s 13.010000 0.019685 0.000000
105.1 A' 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
106.1 A' 8 1s 0.029740 1.000000
107.1 A' 8 2py 0.727000 1.000000
108.1 A' 8 2pz 0.727000 1.000000
109.1 A' 8 2py 0.141000 1.000000
110.1 A' 8 2pz 0.141000 1.000000
111.1 A' 9 1s 13.010000 0.019685 0.000000
112.1 A' 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
113.1 A' 9 1s 0.029740 1.000000
114.1 A' 9 2py 0.727000 1.000000
115.1 A' 9 2pz 0.727000 1.000000
116.1 A' 9 2py 0.141000 1.000000
117.1 A' 9 2pz 0.141000 1.000000
118.1 A' 10 1s 13.010000 0.019685 0.000000
119.1 A' 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
120.1 A' 10 1s 0.029740 1.000000
121.1 A' 10 2py 0.727000 1.000000
122.1 A' 10 2pz 0.727000 1.000000
123.1 A' 10 2py 0.141000 1.000000
124.1 A' 10 2pz 0.141000 1.000000
125.1 A' 11 1s 13.010000 0.019685 0.000000
126.1 A' 12 1s 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
127.1 A' 11 1s 0.029740 1.000000
12 1s
128.1 A' 11 2py 0.727000 1.000000
12 2py
129.1 A' 11 2pz 0.727000 1.000000
12 2pz
130.1 A' 11 2px 0.727000 1.000000
12 -2px
131.1 A' 11 2py 0.141000 1.000000
12 2py
132.1 A' 11 2pz 0.141000 1.000000
12 2pz
133.1 A' 11 2px 0.141000 1.000000
12 -2px
1.2 A" 1 2px 9.439000 0.038109 0.000000
2.2 A" 2.002000 0.209480 0.000000
0.545600 0.508557 0.000000
0.151700 0.468842 1.000000
3.2 A" 1 2px 0.040410 1.000000
4.2 A" 1 3d2- 0.550000 1.000000
5.2 A" 1 3d1+ 0.550000 1.000000
6.2 A" 1 3d2- 0.151000 1.000000
7.2 A" 1 3d1+ 0.151000 1.000000
8.2 A" 2 2px 9.439000 0.038109 0.000000
9.2 A" 2.002000 0.209480 0.000000
0.545600 0.508557 0.000000
0.151700 0.468842 1.000000
10.2 A" 2 2px 0.040410 1.000000
11.2 A" 2 3d2- 0.550000 1.000000
12.2 A" 2 3d1+ 0.550000 1.000000
13.2 A" 2 3d2- 0.151000 1.000000
14.2 A" 2 3d1+ 0.151000 1.000000
15.2 A" 3 2px 9.439000 0.038109 0.000000
16.2 A" 2.002000 0.209480 0.000000
0.545600 0.508557 0.000000
0.151700 0.468842 1.000000
17.2 A" 3 2px 0.040410 1.000000
18.2 A" 3 3d2- 0.550000 1.000000
19.2 A" 3 3d1+ 0.550000 1.000000
20.2 A" 3 3d2- 0.151000 1.000000
21.2 A" 3 3d1+ 0.151000 1.000000
22.2 A" 4 2px 17.700000 0.043018 0.000000
23.2 A" 3.854000 0.228913 0.000000
1.046000 0.508728 0.000000
0.275300 0.460531 1.000000
24.2 A" 4 2px 0.068560 1.000000
25.2 A" 4 3d2- 1.185000 1.000000
26.2 A" 4 3d1+ 1.185000 1.000000
27.2 A" 4 3d2- 0.332000 1.000000
28.2 A" 4 3d1+ 0.332000 1.000000
29.2 A" 5 2px 17.700000 0.043018 0.000000
30.2 A" 3.854000 0.228913 0.000000
1.046000 0.508728 0.000000
0.275300 0.460531 1.000000
31.2 A" 5 2px 0.068560 1.000000
32.2 A" 5 3d2- 1.185000 1.000000
33.2 A" 5 3d1+ 1.185000 1.000000
34.2 A" 5 3d2- 0.332000 1.000000
35.2 A" 5 3d1+ 0.332000 1.000000
36.2 A" 6 2px 9.439000 0.038109 0.000000
37.2 A" 2.002000 0.209480 0.000000
0.545600 0.508557 0.000000
0.151700 0.468842 1.000000
38.2 A" 6 2px 0.040410 1.000000
39.2 A" 6 3d2- 0.550000 1.000000
40.2 A" 6 3d1+ 0.550000 1.000000
41.2 A" 6 3d2- 0.151000 1.000000
42.2 A" 6 3d1+ 0.151000 1.000000
43.2 A" 7 2px 0.727000 1.000000
44.2 A" 7 2px 0.141000 1.000000
45.2 A" 8 2px 0.727000 1.000000
46.2 A" 8 2px 0.141000 1.000000
47.2 A" 9 2px 0.727000 1.000000
48.2 A" 9 2px 0.141000 1.000000
49.2 A" 10 2px 0.727000 1.000000
50.2 A" 10 2px 0.141000 1.000000
51.2 A" 11 1s 13.010000 0.019685 0.000000
52.2 A" 12 -1s 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
53.2 A" 11 1s 0.029740 1.000000
12 -1s
54.2 A" 11 2px 0.727000 1.000000
12 2px
55.2 A" 11 2py 0.727000 1.000000
12 -2py
56.2 A" 11 2pz 0.727000 1.000000
12 -2pz
57.2 A" 11 2px 0.141000 1.000000
12 2px
58.2 A" 11 2py 0.141000 1.000000
12 -2py
59.2 A" 11 2pz 0.141000 1.000000
12 -2pz
NUCLEAR CHARGE: 46
NUMBER OF PRIMITIVE AOS: 288
NUMBER OF SYMMETRY AOS: 276
NUMBER OF CONTRACTIONS: 192 ( 133A' + 59A" )
NUMBER OF CORE ORBITALS: 6 ( 6A' + 0A" )
NUMBER OF VALENCE ORBITALS: 30 ( 23A' + 7A" )
NUCLEAR REPULSION ENERGY 226.06059664
Eigenvalues of metric
1 0.165E-04 0.230E-04 0.376E-04 0.677E-04 0.755E-04 0.117E-03 0.183E-03 0.268E-03
2 0.476E-03 0.279E-02 0.391E-02 0.422E-02 0.760E-02 0.892E-02 0.125E-01 0.185E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
481.296 MB (compressed) written to integral file ( 60.7%)
Node minimum: 30.409 MB, node maximum: 72.352 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 11063769. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 11063769 RECORD LENGTH: 524288
Memory used in sort: 11.62 MW
SORT1 READ 99065217. AND WROTE 10858290. INTEGRALS IN 32 RECORDS. CPU TIME: 2.62 SEC, REAL TIME: 2.72 SEC
SORT2 READ 86925057. AND WROTE 88592161. INTEGRALS IN 2008 RECORDS. CPU TIME: 0.35 SEC, REAL TIME: 0.41 SEC
Node minimum: 11063769. Node maximum: 11093174. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR SM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR QM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 31.95 500 610 700 900 950 970 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 * 8.21 7.77
REAL TIME * 10.45 SEC
DISK USED * 32.44 MB (local), 1.83 GB (total)
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 29 7
Molecular orbital dump at record 2100.2
Initial occupancy: 19 4
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -304.41222967 662.955612 0.00000 0.62012 -3.61551 0 start
2 0.000D+00 0.705D-02 -304.48338891 665.353605 0.00000 0.90220 -2.16786 1 diag
3 0.166D-01 0.533D-02 -304.53874010 664.373657 0.00000 0.66773 -2.80930 2 diag
4 0.686D-02 0.110D-02 -304.54303211 664.338122 0.00000 0.69875 -2.72158 3 diag
5 0.228D-02 0.332D-03 -304.54381873 664.503738 0.00000 0.71788 -2.76070 4 diag
6 0.103D-02 0.186D-03 -304.54401453 664.466244 0.00000 0.71585 -2.75098 5 diag
7 0.418D-03 0.775D-04 -304.54407452 664.493346 0.00000 0.72452 -2.76246 6 diag
8 0.257D-03 0.366D-04 -304.54408303 664.500993 0.00000 0.72465 -2.76504 7 diag
9 0.127D-03 0.916D-05 -304.54408382 664.501513 0.00000 0.72516 -2.76692 8 diag
10 0.428D-04 0.403D-05 -304.54408394 664.502810 0.00000 0.72535 -2.76816 9 orth
11 0.137D-04 0.185D-05 -304.54408396 664.502602 0.00000 0.72542 -2.76863 9 diag
12 0.697D-05 0.683D-06 -304.54408397 664.502734 0.00000 0.72546 -2.76880 0 orth
Final occupancy: 19 4
!RHF STATE 1.1 Energy -304.544083966452
Nuclear energy 226.06059664
One-electron energy -862.85604747
Two-electron energy 332.25136687
Virial quotient -1.00080486
!RHF STATE 1.1 Dipole moment 0.00000000 0.72546064 -2.76880489
Dipole moment /Debye 0.00000000 1.84381626 -7.03713914
!RHF expec <1.1|XX|1.1> -27.638880146933
!RHF expec <1.1|YY|1.1> -24.083725263833
!RHF expec <1.1|ZZ|1.1> -30.822859453519
!RHF expec <1.1|YZ|1.1> 2.142609108220
!RHF expec <1.1|QMXX|1.1> -0.185587788257
!RHF expec <1.1|QMYY|1.1> 5.147144536393
!RHF expec <1.1|QMZZ|1.1> -4.961556748135
!RHF expec <1.1|QMYZ|1.1> 3.213913662331
!RHF expec <1.1|QMRR|1.1> -82.545464864284
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
-20.687444 -20.512670 -11.384508 -11.302823 -11.289376 -11.262685 -1.527664 -1.193480 -1.102048 -1.036996
11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
-0.895477 -0.781244 -0.736326 -0.686596 -0.637469 -0.589309 -0.583046 -0.537301 -0.394026 0.022460
21.1
0.036102
1.2 2.2 3.2 4.2 5.2 6.2
-0.666210 -0.569281 -0.452753 -0.347924 0.028165 0.064128
HOMO 4.2 -0.347924 = -9.4675eV
LUMO 20.1 0.022460 = 0.6112eV
LUMO-HOMO 0.370383 = 10.0786eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 32.06 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 4 3.37 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 13.17 4.86 7.77
REAL TIME * 15.73 SEC
DISK USED * 37.04 MB (local), 1.87 GB (total)
SF USED * 0.09 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
States requested for EOM calculation: 2.1 3.1 4.1 5.1
Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06
Number of core orbitals: 6 ( 6 0 )
Number of closed-shell orbitals: 17 ( 13 4 )
Number of external orbitals: 169 ( 114 55 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Number of N-1 electron functions: 17
Number of N-2 electron functions: 153
Number of singly external CSFs: 1702
Number of doubly external CSFs: 2135459
Total number of CSFs: 2137162
Length of J-op integral file: 0.00 MB
Length of K-op integral file: 1.45 MB
Length of 3-ext integral record: 0.00 MB
Integral transformation finished. Total CPU: 8.78 sec, npass= 1 Memory used: 19.66 MW
Reference energy: -304.54408397
MP2 singlet pair energy: -0.58856247
MP2 triplet pair energy: -0.36918612
MP2 correlation energy: -0.95774859
MP2 total energy: -305.50183256
SCS-MP2 correlation energy: -0.93599077 (PS= 1.200000 PT= 0.333333)
SCS-MP2 total energy: -305.48007474
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT
1 1.33820941 -0.99736577 -305.54144974 -0.03961718 -0.00160588 0.18D-01 0.78D-02 1 1 15.43 6.13
2 1.37074305 -1.00006824 -305.54415220 -0.00270246 -0.02918437 0.57D-03 0.22D-02 2 2 21.98 6.44
3 1.39935170 -1.00306710 -305.54715106 -0.00299886 -0.00793302 0.18D-02 0.20D-03 3 3 28.57 6.54
4 1.41525265 -1.00351322 -305.54759719 -0.00044612 -0.00279329 0.67D-03 0.93D-04 4 4 35.17 6.60
5 1.43991026 -1.00396467 -305.54804863 -0.00045144 -0.00263914 0.23D-03 0.32D-04 5 5 41.76 6.64
6 1.45778442 -1.00396815 -305.54805212 -0.00000348 -0.00106131 0.69D-04 0.91D-05 6 6 48.35 6.66
7 1.46769054 -1.00370843 -305.54779240 0.00025972 -0.00030070 0.76D-05 0.44D-05 6 1 54.94 6.68
8 1.47263107 -1.00358970 -305.54767366 0.00011873 -0.00032269 0.14D-05 0.62D-06 6 2 61.56 6.69
9 1.47277569 -1.00361248 -305.54769645 -0.00002279 0.00007548 0.37D-06 0.12D-06 6 3 68.17 6.70
10 1.47380311 -1.00357214 -305.54765610 0.00004035 -0.00007444 0.54D-07 0.25D-07 6 4 74.82 6.72
11 1.47361914 -1.00358110 -305.54766506 -0.00000896 0.00001177 0.94D-08 0.50D-08 6 1 81.55 6.74
12 1.47367282 -1.00357845 -305.54766242 0.00000264 -0.00000568 0.16D-08 0.62D-09 6 5 88.14 6.74
13 1.47367337 -1.00357832 -305.54766229 0.00000013 0.00000088 0.54D-09 0.16D-09 6 6 94.71 6.74
14 1.47366695 -1.00357911 -305.54766308 -0.00000079 0.00000094 0.11D-09 0.45D-10 6 3 101.50 6.76
15 1.47365971 -1.00357941 -305.54766337 -0.00000030 0.00000054 0.28D-10 0.10D-10 6 2 108.05 6.76
Norm of t1 vector: 0.30597932 S-energy: 0.00000300 T1 diagnostic: 0.03710544
D1 diagnostic: 0.20275332
Singles amplitudes (print threshold = 0.500E-01):
I SYM. A A T(IA)
17 2 1 0.17375862
17 2 3 0.06344129
Doubles amplitudes (print threshold = 0.500E-01):
I J SYM. A SYM. B A B T(IJ, AB)
16 16 2 2 1 1 -0.05318684
17 17 2 2 1 1 -0.09926729
RESULTS
=======
Reference energy -304.544083966451
CCSD singlet pair energy -0.671041475790
CCSD triplet pair energy -0.332540927793
CCSD correlation energy -1.003579406882
!CCSD total energy -305.547663373333
Timing summary (sec):
STEP CPU(USER) SYS CPU(TOT) WALL
Transformation 9.04 0.32 9.36 9.40
CCSD iterations 99.03 2.23 101.26 101.85
Program statistics:
Available memory in ccsd: 8999998825
Min. memory needed in ccsd: 5405095
Max. memory used in ccsd: 7353386
Max. memory used in cckext: 7146233 (15 integral passes)
Reset NCCKEXT to 0 because of MPP
Starting EOM-CCSD program. Author: T. Korona (1999)
<F|T> is nonzero and equal to 0.0000027554
EOM-CCSD FOR 5 EXCITED STATES OF SYMMETRY 1 STATE(S) 1 2 3 4 1
Number of N-1 electron functions: 17
Number of N-2 electron functions: 153
Number of singly external CSFs: 1702
Number of doubly external CSFs: 2135459
Total number of CSFs: 2137162
Iter. Vector |HC-EC| E_new-E_old Excitation energy Total energy
Too small dimension of the trial space 5 4
Tatiana Korona
Nov 29, 2021, 2:26:54 PM11/29/21
to behnam nikoobakht, molpro-user
You probably wanted to write:
eom,-5.1,-2.2
Best
Tatiana
--
You received this message because you are subscribed to the Google Groups "molpro-user" group.
To unsubscribe from this group and stop receiving emails from it, send an email to molpro-user...@googlegroups.com.
To view this discussion on the web, visit https://groups.google.com/d/msgid/molpro-user/CAJGihLq3QXT_3RqHns07FtYhQSucUp3nuWCRv6yCLNScxCHoUg%40mail.gmail.com.
Reply all
Reply to author
Forward
0 new messages