Commit 868d449a authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Changed test case, now number_of_scf_iterations is emitted in the correct place.

parent 4bdfe7ae
...@@ -247,10 +247,6 @@ class NWChemMainParser(MainHierarchicalParser): ...@@ -247,10 +247,6 @@ class NWChemMainParser(MainHierarchicalParser):
def onClose_x_nwchem_section_dft(self, backend, gIndex, section): def onClose_x_nwchem_section_dft(self, backend, gIndex, section):
backend.addValue("electronic_structure_method", "DFT") backend.addValue("electronic_structure_method", "DFT")
def onClose_x_nwchem_section_dft_scf(self, backend, gIndex, section):
backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
self.n_scf_iterations = 0
def onClose_x_nwchem_section_geo_opt_task(self, backend, gIndex, section): def onClose_x_nwchem_section_geo_opt_task(self, backend, gIndex, section):
steps = section["x_nwchem_section_geo_opt_step"] steps = section["x_nwchem_section_geo_opt_step"]
if steps: if steps:
...@@ -358,6 +354,8 @@ class NWChemMainParser(MainHierarchicalParser): ...@@ -358,6 +354,8 @@ class NWChemMainParser(MainHierarchicalParser):
section.add_latest_value("x_nwchem_dft_total_charge", "total_charge") section.add_latest_value("x_nwchem_dft_total_charge", "total_charge")
section.add_latest_value("x_nwchem_dft_max_iteration", "scf_max_iteration") section.add_latest_value("x_nwchem_dft_max_iteration", "scf_max_iteration")
section.add_latest_value("x_nwchem_dft_scf_threshold_energy_change", "scf_threshold_energy_change") section.add_latest_value("x_nwchem_dft_scf_threshold_energy_change", "scf_threshold_energy_change")
backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
self.n_scf_iterations = 0
return wrapper return wrapper
def save_scf_data(self): def save_scf_data(self):
......
...@@ -15,4 +15,4 @@ dft ...@@ -15,4 +15,4 @@ dft
xc xtpss03 ctpss03 xc xtpss03 ctpss03
decomp decomp
end end
task dft energy task dft gradient
...@@ -20,12 +20,12 @@ dft ...@@ -20,12 +20,12 @@ dft
xc xtpss03 ctpss03 xc xtpss03 ctpss03
decomp decomp
end end
task dft energy task dft gradient
================================================================================ ================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6 Northwest Computational Chemistry Package (NWChem) 6.6
...@@ -63,7 +63,7 @@ task dft energy ...@@ -63,7 +63,7 @@ task dft energy
hostname = lenovo700 hostname = lenovo700
program = nwchem program = nwchem
date = Wed Aug 17 11:48:53 2016 date = Fri Aug 19 10:18:16 2016
compiled = Mon_Feb_15_08:24:17_2016 compiled = Mon_Feb_15_08:24:17_2016
source = /build/nwchem-MF0R1k/nwchem-6.6+r27746 source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
...@@ -82,12 +82,12 @@ task dft energy ...@@ -82,12 +82,12 @@ task dft energy
Memory information Memory information
------------------ ------------------
heap = 13107198 doubles = 100.0 Mbytes heap = 13107200 doubles = 100.0 Mbytes
stack = 13107195 doubles = 100.0 Mbytes stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428793 doubles = 400.0 Mbytes total = 52428797 doubles = 400.0 Mbytes
verify = yes verify = yes
hardfail = no hardfail = no
Directory information Directory information
...@@ -127,8 +127,8 @@ task dft energy ...@@ -127,8 +127,8 @@ task dft energy
2 H 1.0000 0.76924532 0.00000000 0.47269501 2 H 1.0000 0.76924532 0.00000000 0.47269501
3 H 1.0000 -0.76924532 0.00000000 0.47269501 3 H 1.0000 -0.76924532 0.00000000 0.47269501
Atomic Mass Atomic Mass
----------- -----------
O 15.994910 O 15.994910
H 1.007825 H 1.007825
...@@ -136,7 +136,7 @@ task dft energy ...@@ -136,7 +136,7 @@ task dft energy
Effective nuclear repulsion energy (a.u.) 9.0728214087 Effective nuclear repulsion energy (a.u.) 9.0728214087
Nuclear Dipole moment (a.u.) Nuclear Dipole moment (a.u.)
---------------------------- ----------------------------
X Y Z X Y Z
---------------- ---------------- ---------------- ---------------- ---------------- ----------------
...@@ -145,7 +145,7 @@ task dft energy ...@@ -145,7 +145,7 @@ task dft energy
Symmetry information Symmetry information
-------------------- --------------------
Group name C2v Group name C2v
Group number 16 Group number 16
Group order 4 Group order 4
No. of unique centers 2 No. of unique centers 2
...@@ -157,7 +157,7 @@ task dft energy ...@@ -157,7 +157,7 @@ task dft energy
Z-matrix (autoz) Z-matrix (autoz)
-------- --------
Units are Angstrom for bonds and degrees for angles Units are Angstrom for bonds and degrees for angles
...@@ -203,12 +203,12 @@ task dft energy ...@@ -203,12 +203,12 @@ task dft energy
library name resolved from: .nwchemrc library name resolved from: .nwchemrc
library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/> library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian) Basis "ao basis" -> "" (cartesian)
----- -----
H (Hydrogen) H (Hydrogen)
------------ ------------
Exponent Coefficients Exponent Coefficients
-------------- --------------------------------------------------------- -------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494 1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373 1 S 5.09479000E+00 0.190373
...@@ -220,7 +220,7 @@ task dft energy ...@@ -220,7 +220,7 @@ task dft energy
O (Oxygen) O (Oxygen)
---------- ----------
Exponent Coefficients Exponent Coefficients
-------------- --------------------------------------------------------- -------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895 1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386 1 S 1.29723000E+03 0.014386
...@@ -283,7 +283,7 @@ task dft energy ...@@ -283,7 +283,7 @@ task dft energy
b1 7 b1 7
b2 4 b2 4
Caching 1-el integrals Caching 1-el integrals
General Information General Information
------------------- -------------------
...@@ -295,7 +295,7 @@ task dft energy ...@@ -295,7 +295,7 @@ task dft energy
Beta electrons : 5 Beta electrons : 5
Charge : 0 Charge : 0
Spin multiplicity: 1 Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50 Maximum number of iterations: 50
AO basis - number of functions: 25 AO basis - number of functions: 25
number of shells: 14 number of shells: 14
...@@ -305,35 +305,35 @@ task dft energy ...@@ -305,35 +305,35 @@ task dft energy
XC Information XC Information
-------------- --------------
TPSS metaGGA Exchange Functional 1.000 TPSS metaGGA Exchange Functional 1.000
TPSS03 metaGGA Correlation Functional 1.000 TPSS03 metaGGA Correlation Functional 1.000
Grid Information Grid Information
---------------- ----------------
Grid used for XC integration: medium Grid used for XC integration: medium
Radial quadrature: Mura-Knowles Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev. Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- --------- --- ---------- --------- --------- ---------
O 0.60 49 5.0 434 O 0.60 49 5.0 434
H 0.35 45 7.0 434 H 0.35 45 7.0 434
Grid pruning is: on Grid pruning is: on
Number of quadrature shells: 94 Number of quadrature shells: 94
Spatial weights used: Erf1 Spatial weights used: Erf1
Convergence Information Convergence Information
----------------------- -----------------------
Convergence aids based upon iterative change in Convergence aids based upon iterative change in
total energy or number of iterations. total energy or number of iterations.
Levelshifting, if invoked, occurs when the Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices. using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- --------------- --------------- ------------------- ---------------
dE on: start ASAP start dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information Screening Tolerance Information
...@@ -363,15 +363,15 @@ task dft energy ...@@ -363,15 +363,15 @@ task dft energy
Symmetry analysis of molecular orbitals - initial Symmetry analysis of molecular orbitals - initial
------------------------------------------------- -------------------------------------------------
Numbering of irreducible representations: Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2 1 a1 2 a2 3 b1 4 b2
Orbital symmetries: Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2 1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 b1 9 a1 10 b2 6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 b1 15 a1 11 a1 12 b1 13 a1 14 b1 15 a1
Time after variat. SCF: 0.1 Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1 Time prior to 1st pass: 0.1
...@@ -384,22 +384,22 @@ task dft energy ...@@ -384,22 +384,22 @@ task dft energy
Integral file = ./input.aoints.0 Integral file = ./input.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688 Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 222098 Max. records in memory = 2 Max. records in file = 221881
No. of bits per label = 8 No. of bits per value = 64 No. of bits per label = 8 No. of bits per value = 64
Grid_pts file = ./input.gridpts.0 Grid_pts file = ./input.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070 Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 16 Max. recs in file = 1184429 Max. records in memory = 16 Max. recs in file = 1183274
Memory utilization after 1st SCF pass: Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.78 12777694 Heap Space remaining (MW): 12.78 12777696
Stack Space remaining (MW): 13.11 13106916 Stack Space remaining (MW): 13.11 13106916
convergence iter energy DeltaE RMS-Dens Diis-err time convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------ ---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -76.3916403957 -8.55D+01 2.98D-02 4.75D-01 0.2 d= 0,ls=0.0,diis 1 -76.3916403957 -8.55D+01 2.98D-02 4.75D-01 0.1
Kinetic energy = 74.659457405067 Kinetic energy = 74.659457405067
...@@ -411,7 +411,7 @@ task dft energy ...@@ -411,7 +411,7 @@ task dft energy
Kinetic energy = 76.266315796292 Kinetic energy = 76.266315796292
d= 0,ls=0.0,diis 4 -76.4362052489 -2.07D-03 2.62D-04 2.32D-04 0.3 d= 0,ls=0.0,diis 4 -76.4362052489 -2.07D-03 2.62D-04 2.32D-04 0.2
Kinetic energy = 76.272854580222 Kinetic energy = 76.272854580222
...@@ -419,7 +419,7 @@ task dft energy ...@@ -419,7 +419,7 @@ task dft energy
Kinetic energy = 76.269639449749 Kinetic energy = 76.269639449749
d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.4 d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.3
Total DFT energy = -76.436222730188 Total DFT energy = -76.436222730188
...@@ -429,8 +429,6 @@ task dft energy ...@@ -429,8 +429,6 @@ task dft energy
Correlation energy = -0.328011552453 Correlation energy = -0.328011552453
Nuclear repulsion energy = 9.072821408703 Nuclear repulsion energy = 9.072821408703
d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.4
Numeric. integr. density = 10.000000948145 Numeric. integr. density = 10.000000948145
Total iterative time = 0.3s Total iterative time = 0.3s
...@@ -453,128 +451,128 @@ task dft energy ...@@ -453,128 +451,128 @@ task dft energy
Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1 Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
MO Center= 7.4D-18, -1.2D-19, -1.2D-01, r^2= 1.5D-02 MO Center= 7.4D-18, -1.2D-19, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
1 0.552153 1 O s 2 0.467298 1 O s 1 0.552153 1 O s 2 0.467298 1 O s
Vector 2 Occ=2.000000D+00 E=-9.363236D-01 Symmetry=a1 Vector 2 Occ=2.000000D+00 E=-9.363236D-01 Symmetry=a1
MO Center= -3.7D-17, 1.5D-17, 9.4D-02, r^2= 5.0D-01 MO Center= -3.7D-17, 1.5D-17, 9.4D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
6 0.538187 1 O s 10 0.423352 1 O s 6 0.538187 1 O s 10 0.423352 1 O s
2 -0.185453 1 O s 2 -0.185453 1 O s
Vector 3 Occ=2.000000D+00 E=-4.776522D-01 Symmetry=b1 Vector 3 Occ=2.000000D+00 E=-4.776522D-01 Symmetry=b1
MO Center= 1.5D-16, -2.1D-17, 1.1D-01, r^2= 8.0D-01 MO Center= 1.5D-16, -2.1D-17, 1.1D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
7 0.358998 1 O px 3 0.234569 1 O px 7 0.358998 1 O px 3 0.234569 1 O px
11 0.229000 1 O px 21 0.182584 2 H s 11 0.229000 1 O px 21 0.182584 2 H s
24 -0.182584 3 H s 20 0.158442 2 H s 24 -0.182584 3 H s 20 0.158442 2 H s
23 -0.158442 3 H s 23 -0.158442 3 H s
Vector 4 Occ=2.000000D+00 E=-3.216857D-01 Symmetry=a1 Vector 4 Occ=2.000000D+00 E=-3.216857D-01 Symmetry=a1
MO Center= 1.8D-17, -5.2D-17, -2.1D-01, r^2= 7.0D-01 MO Center= 1.8D-17, -5.2D-17, -2.1D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
13 0.369361 1 O pz 9 0.363237 1 O pz 13 0.369361 1 O pz 9 0.363237 1 O pz
10 -0.337123 1 O s 5 0.259403 1 O pz 10 -0.337123 1 O s 5 0.259403 1 O pz
6 -0.236218 1 O s 6 -0.236218 1 O s
Vector 5 Occ=2.000000D+00 E=-2.425760D-01 Symmetry=b2 Vector 5 Occ=2.000000D+00 E=-2.425760D-01 Symmetry=b2
MO Center= 3.6D-18, 1.7D-20, -1.1D-01, r^2= 6.2D-01 MO Center= 3.6D-18, 1.7D-20, -1.1D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
12 0.498362 1 O py 8 0.422580 1 O py 12 0.498362 1 O py 8 0.422580 1 O py
4 0.303919 1 O py 4 0.303919 1 O py
Vector 6 Occ=0.000000D+00 E= 1.481420D-02 Symmetry=a1 Vector 6 Occ=0.000000D+00 E= 1.481420D-02 Symmetry=a1
MO Center= -5.6D-17, -2.1D-21, 6.2D-01, r^2= 3.1D+00 MO Center= -5.6D-17, -2.1D-21, 6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
10 0.891905 1 O s 22 -0.727985 2 H s 10 0.891905 1 O s 22 -0.727985 2 H s
25 -0.727985 3 H s 13 0.290735 1 O pz 25 -0.727985 3 H s 13 0.290735 1 O pz
6 0.198594 1 O s 9 0.181075 1 O pz 6 0.198594 1 O s 9 0.181075 1 O pz
Vector 7 Occ=0.000000D+00 E= 9.106974D-02 Symmetry=b1 Vector 7 Occ=0.000000D+00 E= 9.106974D-02 Symmetry=b1
MO Center= -4.4D-16, 6.2D-33, 5.7D-01, r^2= 3.7D+00 MO Center= -4.4D-16, 6.2D-33, 5.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
22 1.306742 2 H s 25 -1.306742 3 H s 22 1.306742 2 H s 25 -1.306742 3 H s
11 -0.578097 1 O px 7 -0.239639 1 O px 11 -0.578097 1 O px 7 -0.239639 1 O px
3 -0.176528 1 O px 3 -0.176528 1 O px
Vector 8 Occ=0.000000D+00 E= 3.490916D-01 Symmetry=b1 Vector 8 Occ=0.000000D+00 E= 3.490916D-01 Symmetry=b1
MO Center= 1.7D-16, 6.2D-33, 1.3D-01, r^2= 2.6D+00 MO Center= 1.7D-16, 6.2D-33, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
21 1.323078 2 H s 24 -1.323078 3 H s 21 1.323078 2 H s 24 -1.323078 3 H s
22 -1.057731 2 H s 25 1.057731 3 H s 22 -1.057731 2 H s 25 1.057731 3 H s
11 -0.840217 1 O px 7 -0.196033 1 O px 11 -0.840217 1 O px 7 -0.196033 1 O px
Vector 9 Occ=0.000000D+00 E= 3.851867D-01 Symmetry=a1 Vector 9 Occ=0.000000D+00 E= 3.851867D-01 Symmetry=a1
MO Center= 4.3D-16, -9.3D-21, 5.3D-01, r^2= 2.3D+00 MO Center= 4.3D-16, -9.3D-21, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
21 1.545092 2 H s 24 1.545092 3 H s 21 1.545092 2 H s 24 1.545092 3 H s
10 -0.875284 1 O s 13 -0.775550 1 O pz 10 -0.875284 1 O s 13 -0.775550 1 O pz
22 -0.733239 2 H s 25 -0.733239 3 H s 22 -0.733239 2 H s 25 -0.733239 3 H s
9 -0.210498 1 O pz 6 -0.157284 1 O s 9 -0.210498 1 O pz 6 -0.157284 1 O s
Vector 10 Occ=0.000000D+00 E= 7.370703D-01 Symmetry=b2 Vector 10 Occ=0.000000D+00 E= 7.370703D-01 Symmetry=b2
MO Center= 4.4D-18, -6.1D-21, -1.2D-01, r^2= 1.3D+00 MO Center= 4.4D-18, -6.1D-21, -1.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
12 1.120923 1 O py 8 -0.805396 1 O py 12 1.120923 1 O py 8 -0.805396 1 O py
4 -0.273386 1 O py 4 -0.273386 1 O py
Vector 11 Occ=0.000000D+00 E= 7.528604D-01 Symmetry=a1 Vector 11 Occ=0.000000D+00 E= 7.528604D-01 Symmetry=a1
MO Center= -5.9D-17, 7.8D-21, -4.5D-01, r^2= 1.3D+00 MO Center= -5.9D-17, 7.8D-21, -4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
13 1.403458 1 O pz 9 -0.781215 1 O pz 13 1.403458 1 O pz 9 -0.781215 1 O pz
21 -0.400737 2 H s 24 -0.400737 3 H s 21 -0.400737 2 H s 24 -0.400737 3 H s
10 0.268186 1 O s 5 -0.247600 1 O pz 10 0.268186 1 O s 5 -0.247600 1 O pz
6 0.211485 1 O s 6 0.211485 1 O s
Vector 12 Occ=0.000000D+00 E= 8.658664D-01 Symmetry=b1 Vector 12 Occ=0.000000D+00 E= 8.658664D-01 Symmetry=b1
MO Center= -1.5D-15, 6.1D-19, -1.5D-01, r^2= 1.8D+00 MO Center= -1.5D-15, 6.1D-19, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
11 1.770498 1 O px 7 -0.837371 1 O px 11 1.770498 1 O px 7 -0.837371 1 O px
22 -0.754789 2 H s 25 0.754789 3 H s 22 -0.754789 2 H s 25 0.754789 3 H s
21 -0.292510 2 H s 24 0.292510 3 H s 21 -0.292510 2 H s 24 0.292510 3 H s
3 -0.256025 1 O px 3 -0.256025 1 O px
Vector 13 Occ=0.000000D+00 E= 1.032416D+00 Symmetry=a1 Vector 13 Occ=0.000000D+00 E= 1.032416D+00 Symmetry=a1
MO Center= 9.0D-16, -8.5D-18, 2.1D-01, r^2= 1.5D+00 MO Center= 9.0D-16, -8.5D-18, 2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
10 3.090960 1 O s 6 -1.437073 1 O s 10 3.090960 1 O s 6 -1.437073 1 O s
13 0.874308 1 O pz 21 -0.724870 2 H s 13 0.874308 1 O pz 21 -0.724870 2 H s
24 -0.724870 3 H s 22 -0.367535 2 H s 24 -0.724870 3 H s 22 -0.367535 2 H s
25 -0.367535 3 H s 14 -0.253314 1 O dxx 25 -0.367535 3 H s 14 -0.253314 1 O dxx
19 -0.215558 1 O dzz 17 -0.179781 1 O dyy 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1 Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
MO Center= 1.7D-14, -1.4D-17, 3.9D-01, r^2= 1.6D+00 MO Center= 1.7D-14, -1.4D-17, 3.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
21 1.642070 2 H s 24 -1.642070 3 H s 21 1.642070 2 H s 24 -1.642070 3 H s
20 -0.907926 2 H s 23 0.907926 3 H s 20 -0.907926 2 H s 23 0.907926 3 H s
22 -0.792821 2 H s 25 0.792821 3 H s 22 -0.792821 2 H s 25 0.792821 3 H s
16 -0.711182 1 O dxz 11 -0.423992 1 O px 16 -0.711182 1 O dxz 11 -0.423992 1 O px
3 0.156905 1 O px 3 0.156905 1 O px
Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1 Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
MO Center= -1.7D-14, 5.8D-22, 4.7D-01, r^2= 1.5D+00 MO Center= -1.7D-14, 5.8D-22, 4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ --------------- ----- ------------ --------------- ----- ------------ ---------------
21 1.679273 2 H s 24 1.679273 3 H s 21 1.679273 2 H s 24 1.679273 3 H s
20 -0.977675 2 H s 23 -0.977675 3 H s 20 -0.977675 2 H s 23 -0.977675 3 H s
10 -0.618732 1 O s 22 -0.518399 2 H s 10 -0.618732 1 O s 22 -0.518399 2 H s
25 -0.518399 3 H s 13 -0.475912 1 O pz 25 -0.518399 3 H s 13 -0.475912 1 O pz
14 -0.337734 1 O dxx 17 0.203345 1 O dyy 14 -0.337734 1 O dxx 17 0.203345 1 O dyy
center of mass center of mass
...@@ -609,7 +607,98 @@ task dft energy ...@@ -609,7 +607,98 @@ task dft energy
Parallel integral file used 1 records with 0 large values Parallel integral file used 1 records with 0 large values
Task times cpu: 0.3s wall: 0.3s General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 25
number of shells: 14