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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-10-17 04:30:53
- zz
- Member
- Registered: 2022-10-17
- Posts: 13
diag element most different from 1.0 in SCF
I have run the SCF calculation of molcas, but the error message shows: diag element most different from 1.0, I do not understand the meaning of the error message, how should I modify the input file?
&GATEWAY
Symmetry
XY,Y
XBAS
O.6-31G*
U.ECP.Stoll.12s11p10d8f2g.8s7p6d4f2g.32e-MWB.
end of basis
ZMAT
U1
O2 1 1.7600704
O3 1 1.7600704 2 179.9967749
End of z−matrix
&SEWARD
&SCF
charge=2
spin=1output.log
This copy of MOLCAS is licensed to Jing Su
***
***
*** *****
***** ** **
** ** ** **
** ** ** **
** * **** * **
** * *** ** **
* *** ** *** **
*** *** * *** **
******* ***** ***** ******
********* *************** *********
********** ** ** *** ***
********** ******* * ***
********** ************* * * ***
********** *************** * * ***
********* ***************** * * *** **** ** ****
********* ***************** * * *** ** ** **** ** *
********* ***************** * *** * ** ** **
******** *************** * *** * ** ** ****
****** ************* * *** * ****** **
*** *** ******* * * ** ** ** ** ** * **
********* **** *** **** * * ****
***************************************
*********************************
*************************
******************* version 8.4
***********
*** patch level 27/05 2019
Copyright, all rights, reserved:
Permission is hereby granted to use
but not to reproduce or distribute any part of this
program. The use is restricted to research purposes only.
Lund University, Sweden, 2019.
OpenMolcas is Copyright (C) The OpenMolcas Authors
All files in OpenMolcas directory are distributed
under the terms of GNU Lesser General Public License v 2.1
For the author list and the recommended citation,
consult http://www.molcas.org/citations.html
-------------------------------------------------------------------
|
| Project = UO2
| Submitted from = /home/zhaozhen/molcas/UO2
| Scratch area = /tmp/UO2
| Save outputs to = /home/zhaozhen/molcas/UO2
| Molcas = /opt/apps/molcas84
| Parallel = 16 processes
|
| Scratch area is NOT empty
|
| MOLCAS_PRINT = 3
|
-------------------------------------------------------------------
--- Start Module: auto at Mon Oct 17 11:20:05 2022
++ --------- Input file ---------
&GATEWAY
Symmetry
XY,Y
XBAS
O.6-31G*
U.ECP.Stoll.12s11p10d8f2g.8s7p6d4f2g.32e-MWB.
end of basis
ZMAT
U1
O2 1 1.7600704
O3 1 1.7600704 2 179.9967749
End of z−matrix
&SEWARD
&SCF
charge
2
spin
1
-- ----------------------------------
***
--- Start Module: gateway at Mon Oct 17 11:20:06 2022
----------------------------------------------------------------------------------------------------
DGA/MPI-2 Parallel Environment: 16 Molcas's processes are running on 1 node(s) x 16 cores each
----------------------------------------------------------------------------------------------------
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
launched 16 MPI processes, running in PARALLEL mode (work-sharing enabled)
available to each process: 65 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Basis Set 1 Label: U.ECP.Stoll.12s11p10d8f2g.8s7p6d4f2g.32e-MWB.
Basis set is read from library:basis_library
Basis Set Reference(s):
-Basissatz fuer PP. von W. Kuechle, Diplomarbeit 1993.
?????
Basis Set 2 Label: O.6-31G*
Basis set is read from library:basis_library
Basis Set Reference(s):
P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
OXYGEN (10s,4p,1d) -> [3s,2p,1d]
Weights used for alignment and distance
mat. size = 4x 1
238.0507883999999876
15.9949146195700003
15.9949146195700003
15.9949146195700003
++ Symmetry information:
---------------------
--- Group Generators ---
Rotation around the z-axis
Reflection in the xz-plane
Character Table for C2v
E C2(z) s(xz) s(yz)
a1 1 1 1 1 z
b1 1 -1 1 -1 x, xz, Ry
a2 1 1 -1 -1 xy, Rz, I
b2 1 -1 -1 1 y, yz, Rx
--
++ Basis set information:
----------------------
Basis set label: U.ECP.STOLL.12S11P10D8F2G.8S7P6D4F2G.32E-MWB.....
Electronic valence basis set:
------------------
Associated Effective Charge 32.000000 au
Associated Actual Charge 92.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 12 8 X
p 11 7 X
d 10 6 X
f 8 4 X
g 2 2 X
Pseudo Potential specification:
=======================================
Potential nTerms
H 1
s-H 1
p-H 1
d-H 1
f-H 1
g-H 1
Effective Core Potential specification:
=======================================
Label Cartesian Coordinates / Bohr
U1 0.0000000000 0.0000000000 0.0000000000
Basis set label: O.6-31G*.....
Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 10 3 X
p 4 2 X
d 1 1 X
Label Cartesian Coordinates / Bohr
O2 0.0000000000 0.0000000000 3.3260510175
O3 0.0001872188 0.0000000000 -3.3260510122
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 U1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 O2 0.000000 0.000000 3.326051 0.000000 0.000000 1.760070
3 O3 0.000187 0.000000 -3.326051 0.000099 0.000000 -1.760070
4 O3 -0.000187 0.000000 -3.326051 -0.000099 0.000000 -1.760070
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 U1 2 O2 3 O3 4 O3
1 U1 0.000000
2 O2 3.326051 0.000000
3 O3 3.326051 6.652102 0.000000
4 O3 3.326051 6.652102 0.000374 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 U1 2 O2 3 O3 4 O3
1 U1 0.000000
2 O2 1.760070 0.000000
3 O3 1.760070 3.520141 0.000000
4 O3 1.760070 3.520141 0.000198 0.000000
--
++ Isotope specification:
----------------------
Center
Type Z A mass (Da)
--------------------------
1 92 238 238.050788
2 8 16 15.994915
--
++ Rigid rotor info:
-----------------
Total mass (a) : 286.03553
Center of mass
X Y Z
0.00000 0.00000 -0.18599
Reference system based on center of mass
Coordinates and Masses of Atoms, in au and A
X Y Z Mass
0.00000 0.00000 0.18599 238.05079
0.00000 0.00000 3.51204 15.99491
0.00019 0.00000 -3.14006 15.99491
-0.00019 0.00000 -3.14006 15.99491
The Moment of Inertia Tensor / au
X Y Z
X 0.9496E+06
Y 0.0000E+00 0.9496E+06
Z 0.0000E+00 0.0000E+00 0.2044E-02
The Principal Axes and Moments of Inertia (au)
Eigenvalues : 0.9496E+06 0.9496E+06 0.2044E-02
X' Y' Z'
Eigenvectors:
X 0.0000E+00 0.1000E+01 0.0000E+00
Y 0.1000E+01 0.0000E+00 0.0000E+00
Z 0.0000E+00 0.0000E+00 0.1000E+01
The Rotational Constants
(cm-1) (GHz)
0.116 3.464
0.116 3.464
53688786.780 1609549335.590
*******************************************
* *
* R I G I D - R O T O R A N A L Y S I S *
* *
*******************************************
j(Max): 5
Rotor Type: Symmetric Top, Prolate
Asymmetry parameter: -1.000
Prolate = -1
Oblate = 1
Rotational energies / cm-1
E(J= 0,kappa= 0) = 0.000
E(J= 1,kappa=-1) = 0.231
E(J= 1,kappa= 0) = 53688786.896
E(J= 1,kappa= 1) = 53688786.896
E(J= 2,kappa=-2) = 0.693
E(J= 2,kappa=-1) = 53688787.358
E(J= 2,kappa= 0) = 53688787.358
E(J= 2,kappa= 1) = ************
E(J= 2,kappa= 2) = ************
E(J= 3,kappa=-3) = 1.387
E(J= 3,kappa=-2) = 53688788.051
E(J= 3,kappa=-1) = 53688788.051
E(J= 3,kappa= 0) = ************
E(J= 3,kappa= 1) = ************
E(J= 3,kappa= 2) = ************
E(J= 3,kappa= 3) = ************
E(J= 4,kappa=-4) = 2.311
E(J= 4,kappa=-3) = 53688788.976
E(J= 4,kappa=-2) = 53688788.976
E(J= 4,kappa=-1) = ************
E(J= 4,kappa= 0) = ************
E(J= 4,kappa= 1) = ************
E(J= 4,kappa= 2) = ************
E(J= 4,kappa= 3) = ************
E(J= 4,kappa= 4) = ************
E(J= 5,kappa=-5) = 3.467
E(J= 5,kappa=-4) = 53688790.131
E(J= 5,kappa=-3) = 53688790.131
E(J= 5,kappa=-2) = ************
E(J= 5,kappa=-1) = ************
E(J= 5,kappa= 0) = ************
E(J= 5,kappa= 1) = ************
E(J= 5,kappa= 2) = ************
E(J= 5,kappa= 3) = ************
E(J= 5,kappa= 4) = ************
E(J= 5,kappa= 5) = ************
--
++ Primitive basis info:
---------------------
*****************************************************
******** Primitive Basis Functions (Valence) ********
*****************************************************
Basis set:U.ECP.STOLL.12S11P10D8F2G.8S7P6D4F2G.32E-MWB.....
Type
s
No. Exponent Contraction Coefficients
1 0.153493360D+04 0.000920 -0.000695 0.000223 0.000000 0.000000 0.000000 0.000000 0.000000
2 0.227748380D+03 0.003682 -0.002293 0.000722 0.000000 0.000000 0.000000 0.000000 0.000000
3 0.306968310D+02 -0.150231 0.072444 -0.021702 0.000000 0.000000 0.000000 0.000000 0.000000
4 0.181706260D+02 0.903995 -0.490559 0.149796 0.000000 0.000000 0.000000 0.000000 0.000000
5 0.108135370D+02 -1.485922 0.889840 -0.276110 0.000000 0.000000 0.000000 0.000000 0.000000
6 0.273329800D+01 1.124404 -1.115758 0.376579 0.000000 0.000000 0.000000 0.000000 0.000000
7 0.143149800D+01 0.351076 -0.333650 0.124408 0.000000 0.000000 0.000000 0.000000 0.000000
8 0.615298000D+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
9 0.286639000D+00 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
10 0.711700000D-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
11 0.305390000D-01 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
12 0.500000000D-02 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
Type
p
No. Exponent Contraction Coefficients
13 0.553345250D+03 -0.001610 -0.001075 0.000000 0.000000 0.000000 0.000000 0.000000
14 0.109255010D+03 -0.011087 -0.008042 0.000000 0.000000 0.000000 0.000000 0.000000
15 0.234760300D+02 -0.046619 -0.027969 0.000000 0.000000 0.000000 0.000000 0.000000
16 0.679447200D+01 0.644153 0.469049 0.000000 0.000000 0.000000 0.000000 0.000000
17 0.543231900D+01 -0.520455 -0.492639 0.000000 0.000000 0.000000 0.000000 0.000000
18 0.270216900D+01 -0.631154 -0.375766 0.000000 0.000000 0.000000 0.000000 0.000000
19 0.149385700D+01 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
20 0.792817000D+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
21 0.351542000D+00 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
22 0.143962000D+00 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
23 0.500000000D-02 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
Type
d
No. Exponent Contraction Coefficients
24 0.812028580D+02 -0.001620 -0.000639 0.000000 0.000000 0.000000 0.000000
25 0.183255750D+02 -0.025181 -0.007021 0.000000 0.000000 0.000000 0.000000
26 0.104546990D+02 0.089632 0.026642 0.000000 0.000000 0.000000 0.000000
27 0.366631200D+01 -0.409429 -0.157132 0.000000 0.000000 0.000000 0.000000
28 0.192334900D+01 -0.482260 -0.157572 0.000000 0.000000 0.000000 0.000000
29 0.989638000D+00 -0.210903 -0.001100 0.000000 0.000000 0.000000 0.000000
30 0.495346000D+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
31 0.204455000D+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
32 0.732730000D-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
33 0.500000000D-02 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
Type
f
No. Exponent Contraction Coefficients
34 0.553345250D+02 0.001294 0.000000 0.000000 0.000000
35 0.165886490D+02 0.009857 0.000000 0.000000 0.000000
36 0.475751800D+01 0.130386 0.000000 0.000000 0.000000
37 0.238755000D+01 0.318083 0.000000 0.000000 0.000000
38 0.113019500D+01 0.395314 0.000000 0.000000 0.000000
39 0.489535000D+00 0.000000 1.000000 0.000000 0.000000
40 0.181420000D+00 0.000000 0.000000 1.000000 0.000000
41 0.500000000D-02 0.000000 0.000000 0.000000 1.000000
Type
g
No. Exponent Contraction Coefficients
42 0.126490000D+01 1.000000 0.000000
43 0.506000000D+00 0.000000 1.000000
Basis set:O.6-31G*.....
Type
s
No. Exponent Contraction Coefficients
44 0.548467170D+04 0.001831 0.000000 0.000000
45 0.825234950D+03 0.013950 0.000000 0.000000
46 0.188046960D+03 0.068445 0.000000 0.000000
47 0.529645000D+02 0.232714 0.000000 0.000000
48 0.168975700D+02 0.470193 0.000000 0.000000
49 0.155396160D+02 0.000000 -0.110778 0.000000
50 0.579963530D+01 0.358521 0.000000 0.000000
51 0.359993360D+01 0.000000 -0.148026 0.000000
52 0.101376180D+01 0.000000 1.130767 0.000000
53 0.270005800D+00 0.000000 0.000000 1.000000
Type
p
No. Exponent Contraction Coefficients
54 0.155396160D+02 0.070874 0.000000
55 0.359993360D+01 0.339753 0.000000
56 0.101376180D+01 0.727159 0.000000
57 0.270005800D+00 0.000000 1.000000
Type
d
No. Exponent Contraction Coefficients
58 0.800000000D+00 1.000000
Number of primitives 253
Number of basis functions 150
--
++ SO/AO info:
-----------
**************************************************
******** Symmetry adapted Basis Functions ********
**************************************************
Irreducible representation : a1
Basis function(s) of irrep: z
Basis Label Type Center Phase
1 U1 1s 1 1
2 U1 1s 1 1
3 U1 1s 1 1
4 U1 1s 1 1
5 U1 1s 1 1
6 U1 1s 1 1
7 U1 1s 1 1
8 U1 1s 1 1
9 U1 2pz 1 1
10 U1 2pz 1 1
11 U1 2pz 1 1
12 U1 2pz 1 1
13 U1 2pz 1 1
14 U1 2pz 1 1
15 U1 2pz 1 1
16 U1 3d0 1 1
17 U1 3d0 1 1
18 U1 3d0 1 1
19 U1 3d0 1 1
20 U1 3d0 1 1
21 U1 3d0 1 1
22 U1 3d2+ 1 1
23 U1 3d2+ 1 1
24 U1 3d2+ 1 1
25 U1 3d2+ 1 1
26 U1 3d2+ 1 1
27 U1 3d2+ 1 1
28 U1 4f0 1 1
29 U1 4f0 1 1
30 U1 4f0 1 1
31 U1 4f0 1 1
32 U1 4f2+ 1 1
33 U1 4f2+ 1 1
34 U1 4f2+ 1 1
35 U1 4f2+ 1 1
36 U1 5g0 1 1
37 U1 5g0 1 1
38 U1 5g2+ 1 1
39 U1 5g2+ 1 1
40 U1 5g4+ 1 1
41 U1 5g4+ 1 1
42 O2 1s 2 1
43 O2 1s 2 1
44 O2 1s 2 1
45 O2 2pz 2 1
46 O2 2pz 2 1
47 O2 d200 2 1
48 O2 d020 2 1
49 O2 d002 2 1
50 O3 1s 3 1 4 1
51 O3 1s 3 1 4 1
52 O3 1s 3 1 4 1
53 O3 2px 3 1 4 -1
54 O3 2px 3 1 4 -1
55 O3 2pz 3 1 4 1
56 O3 2pz 3 1 4 1
57 O3 d200 3 1 4 1
58 O3 d101 3 1 4 -1
59 O3 d020 3 1 4 1
60 O3 d002 3 1 4 1
Irreducible representation : b1
Basis function(s) of irrep: x, xz, Ry
Basis Label Type Center Phase
61 U1 2px 1 1
62 U1 2px 1 1
63 U1 2px 1 1
64 U1 2px 1 1
65 U1 2px 1 1
66 U1 2px 1 1
67 U1 2px 1 1
68 U1 3d1+ 1 1
69 U1 3d1+ 1 1
70 U1 3d1+ 1 1
71 U1 3d1+ 1 1
72 U1 3d1+ 1 1
73 U1 3d1+ 1 1
74 U1 4f1+ 1 1
75 U1 4f1+ 1 1
76 U1 4f1+ 1 1
77 U1 4f1+ 1 1
78 U1 4f3+ 1 1
79 U1 4f3+ 1 1
80 U1 4f3+ 1 1
81 U1 4f3+ 1 1
82 U1 5g1+ 1 1
83 U1 5g1+ 1 1
84 U1 5g3+ 1 1
85 U1 5g3+ 1 1
86 O2 2px 2 1
87 O2 2px 2 1
88 O2 d101 2 1
89 O3 1s 3 1 4 -1
90 O3 1s 3 1 4 -1
91 O3 1s 3 1 4 -1
92 O3 2px 3 1 4 1
93 O3 2px 3 1 4 1
94 O3 2pz 3 1 4 -1
95 O3 2pz 3 1 4 -1
96 O3 d200 3 1 4 -1
97 O3 d101 3 1 4 1
98 O3 d020 3 1 4 -1
99 O3 d002 3 1 4 -1
Irreducible representation : a2
Basis function(s) of irrep: xy, Rz, I
Basis Label Type Center Phase
100 U1 3d2- 1 1
101 U1 3d2- 1 1
102 U1 3d2- 1 1
103 U1 3d2- 1 1
104 U1 3d2- 1 1
105 U1 3d2- 1 1
106 U1 4f2- 1 1
107 U1 4f2- 1 1
108 U1 4f2- 1 1
109 U1 4f2- 1 1
110 U1 5g4- 1 1
111 U1 5g4- 1 1
112 U1 5g2- 1 1
113 U1 5g2- 1 1
114 O2 d110 2 1
115 O3 2py 3 1 4 -1
116 O3 2py 3 1 4 -1
117 O3 d110 3 1 4 1
118 O3 d011 3 1 4 -1
Irreducible representation : b2
Basis function(s) of irrep: y, yz, Rx
Basis Label Type Center Phase
119 U1 2py 1 1
120 U1 2py 1 1
121 U1 2py 1 1
122 U1 2py 1 1
123 U1 2py 1 1
124 U1 2py 1 1
125 U1 2py 1 1
126 U1 3d1- 1 1
127 U1 3d1- 1 1
128 U1 3d1- 1 1
129 U1 3d1- 1 1
130 U1 3d1- 1 1
131 U1 3d1- 1 1
132 U1 4f3- 1 1
133 U1 4f3- 1 1
134 U1 4f3- 1 1
135 U1 4f3- 1 1
136 U1 4f1- 1 1
137 U1 4f1- 1 1
138 U1 4f1- 1 1
139 U1 4f1- 1 1
140 U1 5g3- 1 1
141 U1 5g3- 1 1
142 U1 5g1- 1 1
143 U1 5g1- 1 1
144 O2 2py 2 1
145 O2 2py 2 1
146 O2 d011 2 1
147 O3 2py 3 1 4 1
148 O3 2py 3 1 4 1
149 O3 d110 3 1 4 -1
150 O3 d011 3 1 4 1
Basis set specifications :
Symmetry species a1 b1 a2 b2
Basis functions 60 39 19 32
--
Nuclear Potential Energy 171173.19068124 au
--- Stop Module: gateway at Mon Oct 17 11:20:13 2022 /rc=0 ---
--- Module gateway spent 7 seconds
***
--- Start Module: seward at Mon Oct 17 11:20:14 2022
----------------------------------------------------------------------------------------------------
DGA/MPI-2 Parallel Environment: 16 Molcas's processes are running on 1 node(s) x 16 cores each
----------------------------------------------------------------------------------------------------
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
launched 16 MPI processes, running in PARALLEL mode (work-sharing enabled)
available to each process: 65 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Weights used for alignment and distance
mat. size = 4x 1
238.0507883999999876
15.9949146195700003
15.9949146195700003
15.9949146195700003
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals modified with ECP contributions
Velocity integrals
Pseudo Potential integrals
Two-Electron Repulsion integrals
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Unitary symmetry adaptation
++ SO/AO info:
-----------
**************************************************
******** Symmetry adapted Basis Functions ********
**************************************************
Irreducible representation : a1
Basis function(s) of irrep: z
Basis Label Type Center Phase
1 U1 1s 1 1
2 U1 1s 1 1
3 U1 1s 1 1
4 U1 1s 1 1
5 U1 1s 1 1
6 U1 1s 1 1
7 U1 1s 1 1
8 U1 1s 1 1
9 U1 2pz 1 1
10 U1 2pz 1 1
11 U1 2pz 1 1
12 U1 2pz 1 1
13 U1 2pz 1 1
14 U1 2pz 1 1
15 U1 2pz 1 1
16 U1 3d0 1 1
17 U1 3d0 1 1
18 U1 3d0 1 1
19 U1 3d0 1 1
20 U1 3d0 1 1
21 U1 3d0 1 1
22 U1 3d2+ 1 1
23 U1 3d2+ 1 1
24 U1 3d2+ 1 1
25 U1 3d2+ 1 1
26 U1 3d2+ 1 1
27 U1 3d2+ 1 1
28 U1 4f0 1 1
29 U1 4f0 1 1
30 U1 4f0 1 1
31 U1 4f0 1 1
32 U1 4f2+ 1 1
33 U1 4f2+ 1 1
34 U1 4f2+ 1 1
35 U1 4f2+ 1 1
36 U1 5g0 1 1
37 U1 5g0 1 1
38 U1 5g2+ 1 1
39 U1 5g2+ 1 1
40 U1 5g4+ 1 1
41 U1 5g4+ 1 1
42 O2 1s 2 1
43 O2 1s 2 1
44 O2 1s 2 1
45 O2 2pz 2 1
46 O2 2pz 2 1
47 O2 d200 2 1
48 O2 d020 2 1
49 O2 d002 2 1
50 O3 1s 3 1 4 1
51 O3 1s 3 1 4 1
52 O3 1s 3 1 4 1
53 O3 2px 3 1 4 -1
54 O3 2px 3 1 4 -1
55 O3 2pz 3 1 4 1
56 O3 2pz 3 1 4 1
57 O3 d200 3 1 4 1
58 O3 d101 3 1 4 -1
59 O3 d020 3 1 4 1
60 O3 d002 3 1 4 1
Irreducible representation : b1
Basis function(s) of irrep: x, xz, Ry
Basis Label Type Center Phase
61 U1 2px 1 1
62 U1 2px 1 1
63 U1 2px 1 1
64 U1 2px 1 1
65 U1 2px 1 1
66 U1 2px 1 1
67 U1 2px 1 1
68 U1 3d1+ 1 1
69 U1 3d1+ 1 1
70 U1 3d1+ 1 1
71 U1 3d1+ 1 1
72 U1 3d1+ 1 1
73 U1 3d1+ 1 1
74 U1 4f1+ 1 1
75 U1 4f1+ 1 1
76 U1 4f1+ 1 1
77 U1 4f1+ 1 1
78 U1 4f3+ 1 1
79 U1 4f3+ 1 1
80 U1 4f3+ 1 1
81 U1 4f3+ 1 1
82 U1 5g1+ 1 1
83 U1 5g1+ 1 1
84 U1 5g3+ 1 1
85 U1 5g3+ 1 1
86 O2 2px 2 1
87 O2 2px 2 1
88 O2 d101 2 1
89 O3 1s 3 1 4 -1
90 O3 1s 3 1 4 -1
91 O3 1s 3 1 4 -1
92 O3 2px 3 1 4 1
93 O3 2px 3 1 4 1
94 O3 2pz 3 1 4 -1
95 O3 2pz 3 1 4 -1
96 O3 d200 3 1 4 -1
97 O3 d101 3 1 4 1
98 O3 d020 3 1 4 -1
99 O3 d002 3 1 4 -1
Irreducible representation : a2
Basis function(s) of irrep: xy, Rz, I
Basis Label Type Center Phase
100 U1 3d2- 1 1
101 U1 3d2- 1 1
102 U1 3d2- 1 1
103 U1 3d2- 1 1
104 U1 3d2- 1 1
105 U1 3d2- 1 1
106 U1 4f2- 1 1
107 U1 4f2- 1 1
108 U1 4f2- 1 1
109 U1 4f2- 1 1
110 U1 5g4- 1 1
111 U1 5g4- 1 1
112 U1 5g2- 1 1
113 U1 5g2- 1 1
114 O2 d110 2 1
115 O3 2py 3 1 4 -1
116 O3 2py 3 1 4 -1
117 O3 d110 3 1 4 1
118 O3 d011 3 1 4 -1
Irreducible representation : b2
Basis function(s) of irrep: y, yz, Rx
Basis Label Type Center Phase
119 U1 2py 1 1
120 U1 2py 1 1
121 U1 2py 1 1
122 U1 2py 1 1
123 U1 2py 1 1
124 U1 2py 1 1
125 U1 2py 1 1
126 U1 3d1- 1 1
127 U1 3d1- 1 1
128 U1 3d1- 1 1
129 U1 3d1- 1 1
130 U1 3d1- 1 1
131 U1 3d1- 1 1
132 U1 4f3- 1 1
133 U1 4f3- 1 1
134 U1 4f3- 1 1
135 U1 4f3- 1 1
136 U1 4f1- 1 1
137 U1 4f1- 1 1
138 U1 4f1- 1 1
139 U1 4f1- 1 1
140 U1 5g3- 1 1
141 U1 5g3- 1 1
142 U1 5g1- 1 1
143 U1 5g1- 1 1
144 O2 2py 2 1
145 O2 2py 2 1
146 O2 d011 2 1
147 O3 2py 3 1 4 1
148 O3 2py 3 1 4 1
149 O3 d110 3 1 4 -1
150 O3 d011 3 1 4 1
Basis set specifications :
Symmetry species a1 b1 a2 b2
Basis functions 60 39 19 32
--
Nuclear Potential Energy 171173.19068124 au
Basis set specifications :
Symmetry species a1 b1 a2 b2
Basis functions 60 39 19 32
SEWARD will use a sorting area of 155648 Words(Real*8) in the first phase (= 19 bins).
SEWARD will use a sorting area of 5475600 Words(Real*8) in the second phase.
Integrals are written in MOLCAS2 format
Total Number of integrals = 24879893
Number of nonzero integrals passed to packing routine = 1441556
Packing accuracy = 0.1000E-13
Highest disk address written 101444
Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk
Failed to generate input file to MOLDEN
No mixing allowed of spherical and cartesian d, f, g-functions
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 13.84 . 1351/ 7827 . 23.1/ 82.9 . 0/ 0
2 NQGRID 0.00 . 2/ 0 . 0.0/ 0.0 . 0/ 0
3 ONEINT 2.44 . 54/ 77 . 39.8/ 28.7 . 0/ 0
4 ORDINT 107.53 . 1590/ 440 . 119.1/ 110.0 . 0/ 0
5 TEMP01 5.75 . 1192/ 46 . 10.2/ 5.8 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 129.57 . 4189/ 8390 . 192.2/ 227.4 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.6/ 10.3
2 NQGRID 50.0/ 0.0
3 ONEINT 94.4/ 32.5
4 ORDINT 80.1/ 55.2
5 TEMP01 84.8/ 100.0
- - - - - - - - - - - - - - - - - - - -
--
--- Stop Module: seward at Mon Oct 17 11:20:21 2022 /rc=0 ---
--- Module seward spent 7 seconds
***
--- Start Module: scf at Mon Oct 17 11:20:24 2022
----------------------------------------------------------------------------------------------------
DGA/MPI-2 Parallel Environment: 16 Molcas's processes are running on 1 node(s) x 16 cores each
----------------------------------------------------------------------------------------------------
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
launched 16 MPI processes, running in PARALLEL mode (work-sharing enabled)
available to each process: 65 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
***** Orthogonality violated *****
iSym = 2
diag element most different from 1.0: [ 13 ,
13 ] = 0.999999992308336
--- Stop Module: scf at Mon Oct 17 11:20:24 2022 /rc= _INTERNAL_ERROR_ ---
Non-zero return code - check program input/output
--- Stop Module: auto at Mon Oct 17 11:20:26 2022 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 21 seconds Offline
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