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Symrot
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NWChem: Open Source High-Performance Computational Chemistry 2023-08-10 18:32:46 -07:00 • committed by GitHub
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@ -1,5 +1,4 @@
argument 1 = /Users/edo/nwchem/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
NWChem w/ OpenMP: maximum threads = 1
argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
@ -46,7 +45,7 @@ task dft property
Northwest Computational Chemistry Package (NWChem) 7.0.1
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
@ -79,17 +78,17 @@ task dft property
Job information
---------------
hostname = WE40672
program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
date = Sat Oct 22 17:54:12 2022
hostname = durian
program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem
date = Wed Aug 9 16:08:16 2023
compiled = Sat_Oct_22_17:54:05_2022
source = /Users/edo/nwchem/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-4191-g39d87d64de
compiled = Wed_Aug_09_15:56:44_2023
source = /data/edo/nwchem/nwchemgit/
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb
ga revision = 5.8.0
use scalapack = T
input = /Users/edo/nwchem/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
input = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
prefix = ch3f_notrans_cosmo_dat.
data base = ./ch3f_notrans_cosmo_dat.db
status = startup
@ -101,10 +100,10 @@ task dft property
Memory information
------------------
heap = 26214396 doubles = 200.0 Mbytes
stack = 26214401 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857597 doubles = 800.0 Mbytes
heap = 26214396 doubles = 200.0 Mbytes
stack = 26214401 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857597 doubles = 800.0 Mbytes
verify = yes
hardfail = no
@ -320,19 +319,19 @@ task dft property
h 6-311G 3 3 3s
in cosmo_initialize ...
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
solvname_short: unkn
solvname_long: unknown
dielec: 78.0000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
dielectric constant -eps- = 78.00
screen = (eps-1)/(eps ) = 0.98718
surface charge correction = lagrangian
solvent accessible surface
@ -458,187 +457,187 @@ task dft property
LUMO = 0.112239
WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_notrans_cosmo_dat.movecs
Time after variat. SCF: 0.2
Time prior to 1st pass: 0.2
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Grid_pts file = ./ch3f_notrans_cosmo_dat.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 24 Max. recs in file = 337750284
Max. records in memory = 24 Max. recs in file = 515876
Grid integrated density: 17.999998193171
Grid integrated density: 17.999997563682
Requested integration accuracy: 0.10E-06
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 54
Heap Space remaining (MW): 25.92 25917084
Stack Space remaining (MW): 26.21 26214036
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -139.7045926763 -1.77D+02 1.78D-02 5.05D-01 0.4
Grid integrated density: 17.999998115194
d= 0,ls=0.0,diis 1 -139.7045923945 -1.77D+02 1.78D-02 5.05D-01 0.5
Grid integrated density: 17.999997611128
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 2 -139.6932239303 1.14D-02 1.02D-02 6.68D-01 0.5
d= 0,ls=0.0,diis 3 -139.7494357159 -5.62D-02 1.59D-03 3.42D-02 0.7
d= 0,ls=0.0,diis 4 -139.7513770007 -1.94D-03 6.05D-04 1.59D-03 0.9
d= 0,ls=0.0,diis 5 -139.7515473793 -1.70D-04 1.23D-04 7.02D-05 1.1
d= 0,ls=0.0,diis 2 -139.6932236098 1.14D-02 1.02D-02 6.68D-01 0.7
d= 0,ls=0.0,diis 3 -139.7494357241 -5.62D-02 1.59D-03 3.42D-02 0.9
d= 0,ls=0.0,diis 4 -139.7513769991 -1.94D-03 6.05D-04 1.59D-03 1.1
d= 0,ls=0.0,diis 5 -139.7515473794 -1.70D-04 1.23D-04 7.02D-05 1.3
Resetting Diis
d= 0,ls=0.0,diis 6 -139.7515542170 -6.84D-06 5.14D-06 8.52D-08 1.3
d= 0,ls=0.0,diis 7 -139.7515542263 -9.24D-09 3.96D-07 1.74D-10 1.5
d= 0,ls=0.0,diis 6 -139.7515542172 -6.84D-06 5.14D-06 8.51D-08 1.5
d= 0,ls=0.0,diis 7 -139.7515542264 -9.24D-09 3.96D-07 1.74D-10 1.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 30
Heap Space remaining (MW): 25.92 25916724
Stack Space remaining (MW): 26.21 26214036
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -139.7565959292 -5.04D-03 2.68D-03 2.05D-03 1.7
d= 0,ls=0.0,diis 2 -139.7571550088 -5.59D-04 5.03D-04 1.62D-03 1.9
d= 0,ls=0.0,diis 3 -139.7572609621 -1.06D-04 1.57D-04 2.38D-04 2.1
d= 0,ls=0.0,diis 4 -139.7572753085 -1.43D-05 4.60D-05 4.98D-06 2.3
d= 0,ls=0.0,diis 5 -139.7572757251 -4.17D-07 1.58D-05 1.67D-06 2.5
d= 0,ls=0.0,diis 6 -139.7572759214 -1.96D-07 6.93D-07 1.24D-09 2.7
d= 0,ls=0.0,diis 7 -139.7572759216 -1.66D-10 4.96D-08 5.04D-12 2.9
d= 0,ls=0.0,diis 1 -139.7565955952 -5.04D-03 2.68D-03 2.05D-03 1.9
d= 0,ls=0.0,diis 2 -139.7571545928 -5.59D-04 5.03D-04 1.62D-03 2.1
d= 0,ls=0.0,diis 3 -139.7572605342 -1.06D-04 1.56D-04 2.38D-04 2.3
d= 0,ls=0.0,diis 4 -139.7572748785 -1.43D-05 4.60D-05 4.97D-06 2.5
d= 0,ls=0.0,diis 5 -139.7572752950 -4.17D-07 1.58D-05 1.67D-06 2.7
d= 0,ls=0.0,diis 6 -139.7572754914 -1.96D-07 6.93D-07 1.24D-09 2.9
d= 0,ls=0.0,diis 7 -139.7572754916 -1.66D-10 4.96D-08 5.04D-12 3.1
Total DFT energy = -139.757275921600
One electron energy = -266.795165564458
Coulomb energy = 106.566272292473
Exchange-Corr. energy = -17.043383454389
Total DFT energy = -139.757275491551
One electron energy = -266.795150021444
Coulomb energy = 106.566264315159
Exchange-Corr. energy = -17.043382970295
Nuclear repulsion energy = 37.417402594906
COSMO energy = 0.097598209869
COSMO energy = 0.097590590123
Numeric. integr. density = 18.000000076656
Numeric. integr. density = 18.000000076830
Total iterative time = 2.7s
Total iterative time = 3.0s
COSMO solvation results
-----------------------
gas phase energy = -139.751554226274
sol phase energy = -139.757275921600
(electrostatic) solvation energy = 0.005721695325 ( 3.59 kcal/mol)
gas phase energy = -139.751554226393
sol phase energy = -139.757275491551
(electrostatic) solvation energy = 0.005721265158 ( 3.59 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.464865D+01
MO Center= -1.5D-08, -5.8D-14, 1.4D+00, r^2= 1.2D-02
MO Center= -1.5D-08, -6.8D-14, 1.4D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.547666 2 F s 15 0.471991 2 F s
Vector 2 Occ=2.000000D+00 E=-1.023419D+01
MO Center= -1.4D-07, 2.5D-15, 1.8D-04, r^2= 2.8D-02
MO Center= -1.4D-07, 3.9D-14, 1.8D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.562836 1 C s 2 0.464022 1 C s
Vector 3 Occ=2.000000D+00 E=-1.197581D+00
MO Center= -7.6D-06, -2.8D-11, 1.2D+00, r^2= 4.2D-01
Vector 3 Occ=2.000000D+00 E=-1.197580D+00
MO Center= -7.6D-06, -2.4D-11, 1.2D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.575399 2 F s 23 0.461267 2 F s
15 -0.194599 2 F s 6 0.139422 1 C s
15 -0.194598 2 F s 6 0.139423 1 C s
14 -0.120328 2 F s 22 -0.079938 2 F pz
9 0.065770 1 C pz 2 -0.052891 1 C s
26 -0.050586 2 F pz 5 0.046534 1 C pz
26 -0.050587 2 F pz 5 0.046534 1 C pz
Vector 4 Occ=2.000000D+00 E=-7.014048D-01
MO Center= -2.6D-04, 2.8D-10, 1.2D-01, r^2= 1.3D+00
Vector 4 Occ=2.000000D+00 E=-7.014053D-01
MO Center= -2.6D-04, 3.3D-10, 1.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.466556 1 C s 10 0.310669 1 C s
23 -0.221185 2 F s 19 -0.191486 2 F s
2 -0.166925 1 C s 22 -0.129167 2 F pz
1 -0.104746 1 C s 18 -0.091249 2 F pz
23 -0.221184 2 F s 19 -0.191487 2 F s
2 -0.166925 1 C s 22 -0.129166 2 F pz
1 -0.104746 1 C s 18 -0.091248 2 F pz
30 0.090863 4 H s 33 0.090863 5 H s
Vector 5 Occ=2.000000D+00 E=-4.860609D-01
MO Center= -1.5D-02, -6.1D-09, 8.7D-01, r^2= 1.3D+00
Vector 5 Occ=2.000000D+00 E=-4.860605D-01
MO Center= -1.5D-02, -8.1D-09, 8.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.355216 2 F pz 26 0.327974 2 F pz
22 0.355216 2 F pz 26 0.327973 2 F pz
18 0.248958 2 F pz 9 -0.244002 1 C pz
5 -0.155821 1 C pz 10 0.130300 1 C s
23 0.116947 2 F s 19 0.110442 2 F s
13 -0.060782 1 C pz 30 0.058466 4 H s
5 -0.155821 1 C pz 10 0.130297 1 C s
23 0.116949 2 F s 19 0.110444 2 F s
13 -0.060783 1 C pz 30 0.058467 4 H s
Vector 6 Occ=2.000000D+00 E=-4.851368D-01
MO Center= 1.2D-01, -2.2D-07, 5.0D-01, r^2= 1.4D+00
Vector 6 Occ=2.000000D+00 E=-4.851369D-01
MO Center= 1.2D-01, -1.0D-07, 5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.274220 2 F px 7 0.265890 1 C px
24 0.246246 2 F px 16 0.193093 2 F px
20 0.274217 2 F px 7 0.265891 1 C px
24 0.246243 2 F px 16 0.193092 2 F px
11 0.172357 1 C px 3 0.168290 1 C px
28 0.131098 3 H s 27 0.124646 3 H s
31 -0.062322 4 H s 34 -0.062323 5 H s
28 0.131100 3 H s 27 0.124648 3 H s
31 -0.062322 4 H s 34 -0.062322 5 H s
Vector 7 Occ=2.000000D+00 E=-4.851174D-01
MO Center= -1.1D-01, 2.3D-07, 5.0D-01, r^2= 1.4D+00
Vector 7 Occ=2.000000D+00 E=-4.851175D-01
MO Center= -1.1D-01, 1.1D-07, 5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.274470 2 F py 8 0.266089 1 C py
25 0.246521 2 F py 17 0.193277 2 F py
12 0.172362 1 C py 4 0.168426 1 C py
31 0.111798 4 H s 34 -0.111798 5 H s
21 0.274468 2 F py 8 0.266090 1 C py
25 0.246519 2 F py 17 0.193276 2 F py
12 0.172362 1 C py 4 0.168427 1 C py
31 0.111799 4 H s 34 -0.111799 5 H s
30 0.106100 4 H s 33 -0.106100 5 H s
Vector 8 Occ=2.000000D+00 E=-3.450884D-01
MO Center= 1.3D-01, 6.5D-08, 6.9D-01, r^2= 1.5D+00
MO Center= 1.3D-01, -4.4D-09, 6.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.379492 2 F px 20 0.355241 2 F px
16 0.256951 2 F px 28 -0.223986 3 H s
7 -0.205356 1 C px 3 -0.135559 1 C px
27 -0.129996 3 H s 31 0.111938 4 H s
34 0.111938 5 H s 29 -0.095867 3 H s
24 0.379493 2 F px 20 0.355243 2 F px
16 0.256952 2 F px 28 -0.223986 3 H s
7 -0.205354 1 C px 3 -0.135557 1 C px
27 -0.129995 3 H s 31 0.111938 4 H s
34 0.111938 5 H s 29 -0.095868 3 H s
Vector 9 Occ=2.000000D+00 E=-3.450756D-01
MO Center= -1.3D-01, -6.5D-08, 6.9D-01, r^2= 1.5D+00
Vector 9 Occ=2.000000D+00 E=-3.450755D-01
MO Center= -1.3D-01, 4.1D-09, 6.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.379413 2 F py 21 0.355209 2 F py
17 0.256921 2 F py 8 -0.205415 1 C py
31 -0.194059 4 H s 34 0.194059 5 H s
4 -0.135603 1 C py 30 -0.112591 4 H s
33 0.112591 5 H s 32 -0.083035 4 H s
25 0.379414 2 F py 21 0.355211 2 F py
17 0.256922 2 F py 8 -0.205413 1 C py
31 -0.194058 4 H s 34 0.194058 5 H s
4 -0.135602 1 C py 30 -0.112590 4 H s
33 0.112590 5 H s 32 -0.083036 4 H s
Vector 10 Occ=0.000000D+00 E= 6.108267D-02
MO Center= 7.4D-05, -1.2D-10, -3.8D-01, r^2= 4.7D+00
Vector 10 Occ=0.000000D+00 E= 6.108169D-02
MO Center= 7.4D-05, -1.7D-10, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.817714 1 C s 29 -0.912574 3 H s
32 -0.912502 4 H s 35 -0.912502 5 H s
13 -0.504392 1 C pz 6 0.183342 1 C s
23 0.142030 2 F s 9 -0.112033 1 C pz
5 -0.088694 1 C pz 2 -0.083357 1 C s
10 1.817724 1 C s 29 -0.912576 3 H s
32 -0.912504 4 H s 35 -0.912504 5 H s
13 -0.504381 1 C pz 6 0.183343 1 C s
23 0.142022 2 F s 9 -0.112031 1 C pz
5 -0.088693 1 C pz 2 -0.083358 1 C s
Vector 11 Occ=0.000000D+00 E= 1.007993D-01
MO Center= -2.5D-03, 4.7D-10, 3.9D-02, r^2= 2.3D+00
Vector 11 Occ=0.000000D+00 E= 1.007988D-01
MO Center= -2.5D-03, 5.3D-10, 3.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.058374 1 C pz 23 -0.826502 2 F s
10 0.816795 1 C s 26 0.498687 2 F pz
9 0.274827 1 C pz 22 0.211809 2 F pz
6 0.194611 1 C s 32 -0.171309 4 H s
35 -0.171309 5 H s 19 -0.169911 2 F s
13 1.058380 1 C pz 23 -0.826503 2 F s
10 0.816775 1 C s 26 0.498686 2 F pz
9 0.274826 1 C pz 22 0.211810 2 F pz
6 0.194610 1 C s 32 -0.171301 4 H s
35 -0.171301 5 H s 19 -0.169911 2 F s
Vector 12 Occ=0.000000D+00 E= 1.198896D-01
MO Center= 7.3D-01, 4.8D-08, -4.8D-01, r^2= 4.3D+00
Vector 12 Occ=0.000000D+00 E= 1.198885D-01
MO Center= 7.3D-01, -1.9D-08, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.984227 3 H s 11 -1.078202 1 C px
32 -0.991189 4 H s 35 -0.991188 5 H s
29 1.984227 3 H s 11 -1.078203 1 C px
32 -0.991189 4 H s 35 -0.991189 5 H s
7 -0.254555 1 C px 3 -0.176502 1 C px
24 0.104519 2 F px 28 0.060313 3 H s
24 0.104520 2 F px 28 0.060313 3 H s
27 0.032287 3 H s 31 -0.030694 4 H s
Vector 13 Occ=0.000000D+00 E= 1.199030D-01
MO Center= -7.3D-01, -4.8D-08, -4.8D-01, r^2= 4.3D+00
Vector 13 Occ=0.000000D+00 E= 1.199019D-01
MO Center= -7.3D-01, 1.9D-08, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.718375 4 H s 35 -1.718375 5 H s
@ -647,168 +646,168 @@ task dft property
31 0.053453 4 H s 34 -0.053453 5 H s
30 0.027960 4 H s 33 -0.027960 5 H s
Vector 14 Occ=0.000000D+00 E= 3.127031D-01
MO Center= 2.2D-01, 5.8D-08, 4.1D-03, r^2= 2.9D+00
Vector 14 Occ=0.000000D+00 E= 3.127024D-01
MO Center= 2.2D-01, 4.4D-08, 4.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.586482 1 C py 31 -1.134222 4 H s
34 1.134222 5 H s 25 -0.269674 2 F py
32 0.178241 4 H s 35 -0.178241 5 H s
12 1.586481 1 C py 31 -1.134222 4 H s
34 1.134222 5 H s 25 -0.269675 2 F py
32 0.178242 4 H s 35 -0.178242 5 H s
21 -0.103190 2 F py 17 -0.083435 2 F py
30 -0.076607 4 H s 33 0.076607 5 H s
Vector 15 Occ=0.000000D+00 E= 3.128081D-01
MO Center= -2.2D-01, -5.8D-08, 4.1D-03, r^2= 2.9D+00
Vector 15 Occ=0.000000D+00 E= 3.128075D-01
MO Center= -2.2D-01, -4.4D-08, 4.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.587171 1 C px 28 -1.310295 3 H s
11 1.587170 1 C px 28 -1.310295 3 H s
31 0.654678 4 H s 34 0.654677 5 H s
24 -0.269727 2 F px 29 0.205037 3 H s
20 -0.103218 2 F px 32 -0.101840 4 H s
35 -0.101840 5 H s 27 -0.088588 3 H s
24 -0.269728 2 F px 29 0.205038 3 H s
20 -0.103218 2 F px 32 -0.101841 4 H s
35 -0.101841 5 H s 27 -0.088588 3 H s
Vector 16 Occ=0.000000D+00 E= 4.317586D-01
MO Center= 1.6D-04, -1.4D-10, -1.3D-02, r^2= 2.0D+00
Vector 16 Occ=0.000000D+00 E= 4.317580D-01
MO Center= 1.6D-04, -9.4D-11, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.222318 1 C pz 9 -0.792217 1 C pz
6 -0.517597 1 C s 28 0.408550 3 H s
31 0.407654 4 H s 34 0.407654 5 H s
10 -0.372485 1 C s 23 -0.310907 2 F s
5 -0.270173 1 C pz 22 -0.235416 2 F pz
13 1.222316 1 C pz 9 -0.792215 1 C pz
6 -0.517597 1 C s 28 0.408558 3 H s
31 0.407663 4 H s 34 0.407663 5 H s
10 -0.372506 1 C s 23 -0.310903 2 F s
5 -0.270172 1 C pz 22 -0.235416 2 F pz
Vector 17 Occ=0.000000D+00 E= 4.830781D-01
MO Center= -6.7D-04, 1.4D-10, -1.3D-01, r^2= 2.5D+00
Vector 17 Occ=0.000000D+00 E= 4.830773D-01
MO Center= -6.7D-04, 2.1D-10, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.804733 1 C s 28 -1.165242 3 H s
31 -1.166530 4 H s 34 -1.166530 5 H s
9 -0.468930 1 C pz 23 -0.439381 2 F s
29 0.257989 3 H s 32 0.256872 4 H s
35 0.256872 5 H s 6 0.205997 1 C s
10 1.804727 1 C s 28 -1.165239 3 H s
31 -1.166527 4 H s 34 -1.166527 5 H s
9 -0.468935 1 C pz 23 -0.439385 2 F s
29 0.257990 3 H s 32 0.256873 4 H s
35 0.256873 5 H s 6 0.205995 1 C s
Vector 18 Occ=0.000000D+00 E= 5.647602D-01
MO Center= 2.6D-01, -2.0D-07, -2.2D-01, r^2= 3.0D+00
Vector 18 Occ=0.000000D+00 E= 5.647594D-01
MO Center= 2.6D-01, -3.9D-08, -2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.935848 3 H s 11 1.919329 1 C px
7 -1.044995 1 C px 32 0.968113 4 H s
35 0.968115 5 H s 28 0.529528 3 H s
3 -0.273424 1 C px 31 -0.265515 4 H s
29 -1.935847 3 H s 11 1.919330 1 C px
7 -1.044995 1 C px 32 0.968114 4 H s
35 0.968114 5 H s 28 0.529527 3 H s
3 -0.273424 1 C px 31 -0.265514 4 H s
34 -0.265515 5 H s 24 -0.131201 2 F px
Vector 19 Occ=0.000000D+00 E= 5.647784D-01
MO Center= -2.6D-01, 2.0D-07, -2.2D-01, r^2= 3.0D+00
Vector 19 Occ=0.000000D+00 E= 5.647776D-01
MO Center= -2.6D-01, 4.0D-08, -2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.918661 1 C py 32 -1.676685 4 H s
12 1.918662 1 C py 32 -1.676684 4 H s
35 1.676684 5 H s 8 -1.045075 1 C py
31 0.459458 4 H s 34 -0.459458 5 H s
4 -0.273443 1 C py 25 -0.131145 2 F py
30 0.077369 4 H s 33 -0.077369 5 H s
Vector 20 Occ=0.000000D+00 E= 7.234194D-01
Vector 20 Occ=0.000000D+00 E= 7.234186D-01
MO Center= -1.4D-04, -1.9D-10, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.057188 1 C s 6 -2.051134 1 C s
10 5.057190 1 C s 6 -2.051135 1 C s
29 -0.940578 3 H s 32 -0.941319 4 H s
35 -0.941319 5 H s 13 -0.580238 1 C pz
23 -0.492107 2 F s 26 0.459285 2 F pz
35 -0.941319 5 H s 13 -0.580236 1 C pz
23 -0.492109 2 F s 26 0.459284 2 F pz
28 -0.445981 3 H s 31 -0.445983 4 H s
Vector 21 Occ=0.000000D+00 E= 1.005740D+00
MO Center= 6.0D-05, -1.4D-10, 1.8D+00, r^2= 9.5D-01
Vector 21 Occ=0.000000D+00 E= 1.005742D+00
MO Center= 6.0D-05, 1.4D-10, 1.8D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.344428 2 F pz 22 -0.724304 2 F pz
6 0.604167 1 C s 19 -0.422736 2 F s
9 0.399807 1 C pz 10 -0.315864 1 C s
23 0.282185 2 F s 18 -0.216806 2 F pz
26 1.344429 2 F pz 22 -0.724304 2 F pz
6 0.604165 1 C s 19 -0.422736 2 F s
9 0.399807 1 C pz 10 -0.315855 1 C s
23 0.282184 2 F s 18 -0.216806 2 F pz
13 -0.092689 1 C pz 15 0.075882 2 F s
Vector 22 Occ=0.000000D+00 E= 1.041230D+00
MO Center= 4.1D-02, -8.6D-08, 1.4D+00, r^2= 1.4D+00
Vector 22 Occ=0.000000D+00 E= 1.041231D+00
MO Center= 4.1D-02, 5.8D-08, 1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.338571 2 F py 21 -0.784729 2 F py
12 -0.757749 1 C py 31 0.296937 4 H s
25 1.338571 2 F py 21 -0.784728 2 F py
12 -0.757748 1 C py 31 0.296936 4 H s
34 -0.296936 5 H s 17 -0.260529 2 F py
32 0.120483 4 H s 35 -0.120482 5 H s
32 0.120482 4 H s 35 -0.120482 5 H s
8 -0.060714 1 C py
Vector 23 Occ=0.000000D+00 E= 1.041251D+00
MO Center= -4.1D-02, 8.6D-08, 1.4D+00, r^2= 1.4D+00
Vector 23 Occ=0.000000D+00 E= 1.041252D+00
MO Center= -4.1D-02, -5.8D-08, 1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.338634 2 F px 20 -0.784730 2 F px
11 -0.758131 1 C px 28 0.342820 3 H s
16 -0.260525 2 F px 31 -0.171639 4 H s
34 -0.171640 5 H s 29 0.139248 3 H s
32 -0.069751 4 H s 35 -0.069751 5 H s
11 -0.758129 1 C px 28 0.342820 3 H s
16 -0.260525 2 F px 31 -0.171640 4 H s
34 -0.171639 5 H s 29 0.139247 3 H s
32 -0.069751 4 H s 35 -0.069750 5 H s
Vector 24 Occ=0.000000D+00 E= 1.693453D+00
MO Center= -8.9D-05, 2.8D-10, 9.9D-01, r^2= 1.3D+00
MO Center= -8.9D-05, 2.9D-10, 9.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -3.003305 2 F s 10 2.737450 1 C s
23 -3.003304 2 F s 10 2.737448 1 C s
19 1.780070 2 F s 26 1.352657 2 F pz
9 0.658053 1 C pz 13 0.484211 1 C pz
28 -0.464379 3 H s 31 -0.464733 4 H s
34 -0.464733 5 H s 22 -0.291186 2 F pz
28 -0.464379 3 H s 31 -0.464732 4 H s
34 -0.464732 5 H s 22 -0.291186 2 F pz
Vector 25 Occ=0.000000D+00 E= 2.188915D+00
MO Center= -7.0D-04, -6.4D-09, -3.3D-01, r^2= 2.1D+00
Vector 25 Occ=0.000000D+00 E= 2.188914D+00
MO Center= -7.0D-04, -1.7D-09, -3.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.460541 3 H s 31 1.462060 4 H s
34 1.462060 5 H s 10 -1.301306 1 C s
27 -0.867154 3 H s 30 -0.867984 4 H s
33 -0.867984 5 H s 23 0.466855 2 F s
9 0.386457 1 C pz 5 -0.329080 1 C pz
9 0.386456 1 C pz 5 -0.329080 1 C pz
Vector 26 Occ=0.000000D+00 E= 2.205885D+00
MO Center= 5.2D-01, 8.2D-07, -3.6D-01, r^2= 1.8D+00
Vector 26 Occ=0.000000D+00 E= 2.205884D+00
MO Center= 5.2D-01, 4.6D-06, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.772131 3 H s 27 -1.158101 3 H s
29 -0.977069 3 H s 31 -0.885128 4 H s
34 -0.885126 5 H s 7 -0.703172 1 C px
30 0.578404 4 H s 33 0.578403 5 H s
3 0.494624 1 C px 32 0.488199 4 H s
29 -0.977069 3 H s 31 -0.885134 4 H s
34 -0.885120 5 H s 7 -0.703172 1 C px
30 0.578408 4 H s 33 0.578399 5 H s
3 0.494623 1 C px 32 0.488202 4 H s
Vector 27 Occ=0.000000D+00 E= 2.205898D+00
MO Center= -5.2D-01, -8.1D-07, -3.6D-01, r^2= 1.8D+00
Vector 27 Occ=0.000000D+00 E= 2.205897D+00
MO Center= -5.2D-01, -4.6D-06, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.534285 4 H s 34 -1.534286 5 H s
30 -1.002677 4 H s 33 1.002678 5 H s
32 -0.846118 4 H s 35 0.846119 5 H s
31 1.534282 4 H s 34 -1.534290 5 H s
30 -1.002675 4 H s 33 1.002680 5 H s
32 -0.846117 4 H s 35 0.846121 5 H s
8 -0.702818 1 C py 4 0.494408 1 C py
12 0.115219 1 C py 25 0.053690 2 F py
Vector 28 Occ=0.000000D+00 E= 2.778984D+00
MO Center= 1.3D-05, -1.1D-11, -1.1D-01, r^2= 8.4D-01
MO Center= 1.3D-05, -3.7D-11, -1.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.664111 1 C pz 5 -1.306829 1 C pz
10 1.068058 1 C s 13 -0.710250 1 C pz
28 -0.426607 3 H s 31 -0.426690 4 H s
34 -0.426690 5 H s 26 0.295208 2 F pz
28 -0.426607 3 H s 31 -0.426689 4 H s
34 -0.426689 5 H s 26 0.295208 2 F pz
27 0.285327 3 H s 30 0.285401 4 H s
Vector 29 Occ=0.000000D+00 E= 2.839981D+00
MO Center= 1.5D-02, 4.0D-09, 5.5D-03, r^2= 9.2D-01
Vector 29 Occ=0.000000D+00 E= 2.839980D+00
MO Center= 1.5D-02, 8.0D-09, 5.5D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.598799 1 C py 4 -1.258823 1 C py
8 1.598800 1 C py 4 -1.258823 1 C py
12 -1.100500 1 C py 30 -0.532155 4 H s
33 0.532155 5 H s 31 0.417514 4 H s
34 -0.417514 5 H s 32 0.365186 4 H s
35 -0.365187 5 H s 25 0.046693 2 F py
Vector 30 Occ=0.000000D+00 E= 2.840091D+00
MO Center= -1.5D-02, -4.0D-09, 5.5D-03, r^2= 9.2D-01
Vector 30 Occ=0.000000D+00 E= 2.840090D+00
MO Center= -1.5D-02, -7.9D-09, 5.5D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.598604 1 C px 3 -1.258742 1 C px
@ -817,8 +816,8 @@ task dft property
30 0.307393 4 H s 33 0.307393 5 H s
31 -0.241258 4 H s 34 -0.241258 5 H s
Vector 31 Occ=0.000000D+00 E= 6.083967D+00
MO Center= 2.5D-03, 1.7D-08, 1.4D+00, r^2= 3.6D-01
Vector 31 Occ=0.000000D+00 E= 6.083968D+00
MO Center= 2.5D-03, 1.5D-08, 1.4D+00, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.412950 2 F py 17 -1.250989 2 F py
@ -828,7 +827,7 @@ task dft property
35 0.064276 5 H s 4 0.050624 1 C py
Vector 32 Occ=0.000000D+00 E= 6.083979D+00
MO Center= -2.5D-03, -1.7D-08, 1.4D+00, r^2= 3.6D-01
MO Center= -2.5D-03, -1.5D-08, 1.4D+00, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.412956 2 F px 16 -1.250990 2 F px
@ -837,18 +836,18 @@ task dft property
7 -0.071232 1 C px 3 0.050625 1 C px
31 0.045466 4 H s 34 0.045465 5 H s
Vector 33 Occ=0.000000D+00 E= 6.098766D+00
MO Center= 7.1D-06, -2.1D-10, 1.4D+00, r^2= 3.7D-01
Vector 33 Occ=0.000000D+00 E= 6.098767D+00
MO Center= 7.1D-06, -1.9D-10, 1.4D+00, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.446190 2 F pz 18 -1.256683 2 F pz
26 -0.715049 2 F pz 23 0.341312 2 F s
26 -0.715050 2 F pz 23 0.341312 2 F s
10 -0.319372 1 C s 13 -0.179034 1 C pz
19 -0.158131 2 F s 9 0.085666 1 C pz
5 -0.075731 1 C pz 29 0.029677 3 H s
Vector 34 Occ=0.000000D+00 E= 2.331008D+01
MO Center= -3.2D-06, 9.3D-15, -1.3D-03, r^2= 9.6D-02
MO Center= -3.2D-06, -1.3D-14, -1.3D-03, r^2= 9.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.173141 1 C s 1 2.026011 1 C s
@ -858,7 +857,7 @@ task dft property
26 0.028720 2 F pz
Vector 35 Occ=0.000000D+00 E= 6.671984D+01
MO Center= -2.0D-07, -1.4D-12, 1.4D+00, r^2= 2.7D-02
MO Center= -2.0D-07, -2.5D-12, 1.4D+00, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -2.394457 2 F s 14 2.325824 2 F s
@ -887,37 +886,39 @@ task dft property
1 1 0 0 -0.000057 -0.000028 -0.000028 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.989266 -11.263236 -11.263236 21.537207
1 0 0 1 -0.989256 -11.263231 -11.263231 21.537207
2 2 0 0 -8.698003 -7.179384 -7.179384 5.660765
2 2 0 0 -8.698009 -7.179387 -7.179387 5.660765
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 -0.000573 -0.000287 -0.000287 0.000000
2 0 2 0 -8.698093 -7.177686 -7.177686 5.657280
2 0 2 0 -8.698099 -7.177690 -7.177690 5.657280
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -11.629470 -37.207428 -37.207428 62.785385
2 0 0 2 -11.629453 -37.207419 -37.207419 62.785385
-----------------------------------------
Chemical Shielding Tensors (GIAO, in ppm)
-----------------------------------------
fock_xc: ctype 2
fock_xc: ctype 4
NWChem CPHF Module
------------------
in cosmo_initialize ...
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
solvname_short: unkn
solvname_long: unknown
dielec: 78.0000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
dielectric constant -eps- = 78.00
screen = (eps-1)/(eps ) = 0.98718
surface charge correction = lagrangian
solvent accessible surface
@ -968,7 +969,8 @@ task dft property
max iterations = 50
max subspace = 30
SCF residual: 1.9902747986778284E-007
fock_xcd3d: ctype 1
SCF residual: 1.9901469360129075E-007
Iterative solution of linear equations
@ -982,9 +984,13 @@ Iterative solution of linear equations
iter nsub residual time
---- ------ -------- ---------
fock_xc: ctype 2
1 3 2.19D-01 7.5
fock_xc: ctype 2
2 6 5.88D-03 8.3
3 9 4.27D-04 9.1
fock_xc: ctype 2
3 9 4.27D-04 9.2
fock_xc: ctype 2
4 12 2.06D-05 10.0
Wrote CPHF data to ./ch3f_notrans_cosmo_dat.shieldcphf
@ -994,24 +1000,24 @@ Iterative solution of linear equations
Diamagnetic
243.2752 -0.0000 -0.0052
-0.0000 243.2847 0.0000
-0.0052 0.0000 258.4061
-0.0052 0.0000 258.4060
Paramagnetic
-160.8022 0.0000 -0.0699
0.0000 -160.8083 -0.0000
-160.8018 0.0000 -0.0699
0.0000 -160.8079 -0.0000
-0.0699 -0.0000 -68.7727
Total Shielding Tensor
82.4730 0.0000 -0.0751
0.0000 82.4765 -0.0000
-0.0751 -0.0000 189.6334
82.4734 0.0000 -0.0751
0.0000 82.4768 -0.0000
-0.0751 -0.0000 189.6333
isotropic = 118.1943
anisotropy = 107.1588
isotropic = 118.1945
anisotropy = 107.1583
Principal Components and Axis System
1 2 3
189.6335 82.4765 82.4730
189.6334 82.4768 82.4733
1 -0.0007 0.0000 1.0000
2 -0.0000 1.0000 -0.0000
@ -1021,29 +1027,29 @@ Iterative solution of linear equations
Atom: 2 F
Diamagnetic
466.2167 0.0000 0.0057
0.0000 466.2155 0.0000
466.2166 0.0000 0.0057
0.0000 466.2154 0.0000
0.0057 0.0000 493.9763
Paramagnetic
29.6249 -0.0000 -0.0872
-0.0000 29.5427 0.0000
-0.0872 0.0000 -75.8752
29.6241 -0.0000 -0.0872
-0.0000 29.5420 -0.0000
-0.0872 -0.0000 -75.8759
Total Shielding Tensor
495.8416 -0.0000 -0.0815
-0.0000 495.7583 0.0000
-0.0815 0.0000 418.1011
495.8407 -0.0000 -0.0815
-0.0000 495.7573 -0.0000
-0.0815 -0.0000 418.1005
isotropic = 469.9003
anisotropy = 38.9120
isotropic = 469.8995
anisotropy = 38.9119
Principal Components and Axis System
1 2 3
495.8417 495.7583 418.1011
495.8408 495.7573 418.1004
1 1.0000 0.0000 0.0010
2 -0.0000 1.0000 -0.0000
2 -0.0000 1.0000 0.0000
3 -0.0010 -0.0000 1.0000
@ -1057,11 +1063,11 @@ Iterative solution of linear equations
Paramagnetic
-7.2683 0.0000 3.3321
0.0000 2.3619 -0.0000
3.3321 -0.0000 2.8252
3.3321 -0.0000 2.8251
Total Shielding Tensor
28.1986 0.0000 -2.7693
0.0000 25.2535 -0.0000
0.0000 25.2536 -0.0000
-2.7693 -0.0000 31.5207
isotropic = 28.3243
@ -1069,7 +1075,7 @@ Iterative solution of linear equations
Principal Components and Axis System
1 2 3
33.0889 26.6304 25.2535
33.0889 26.6304 25.2536
1 -0.4928 0.8702 -0.0000
2 -0.0000 0.0000 1.0000
@ -1085,11 +1091,11 @@ Iterative solution of linear equations
Paramagnetic
-0.0480 4.1748 -1.6674
4.1748 -4.8650 2.8884
4.1748 -4.8649 2.8884
-1.6674 2.8884 2.8191
Total Shielding Tensor
25.9934 -1.2727 1.3835
25.9935 -1.2727 1.3835
-1.2727 27.4656 -2.3961
1.3835 -2.3961 31.5232
@ -1098,7 +1104,7 @@ Iterative solution of linear equations
Principal Components and Axis System
1 2 3
33.0890 26.6339 25.2593
33.0890 26.6340 25.2593
1 0.2462 -0.4345 0.8664
2 -0.4266 0.7541 0.4994
@ -1114,11 +1120,11 @@ Iterative solution of linear equations
Paramagnetic
-0.0480 -4.1748 -1.6674
-4.1748 -4.8650 -2.8884
-4.1748 -4.8649 -2.8884
-1.6674 -2.8884 2.8191
Total Shielding Tensor
25.9934 1.2727 1.3835
25.9935 1.2727 1.3835
1.2727 27.4656 2.3961
1.3835 2.3961 31.5232
@ -1127,7 +1133,7 @@ Iterative solution of linear equations
Principal Components and Axis System
1 2 3
33.0890 26.6339 25.2593
33.0890 26.6340 25.2593
1 0.2462 0.4345 0.8664
2 0.4266 0.7541 -0.4994
@ -1136,7 +1142,7 @@ Iterative solution of linear equations
Task times cpu: 10.2s wall: 10.2s
Task times cpu: 10.3s wall: 10.3s
NWChem Input Module
@ -1149,24 +1155,18 @@ Iterative solution of linear equations
MA_summarize_allocated_blocks: starting scan ...
heap block 'gridpts', handle 77, address 0x13135a1b8:
type of elements: double precision
number of elements: 33554432
address of client space: 0x13135a240
index for client space: 41783789
total number of bytes: 268435600
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 1 0
maximum number of blocks 30 59
current total bytes 268435600 0
maximum total bytes 270816728 22511656
maximum total K-bytes 270817 22512
maximum total M-bytes 271 23
current number of blocks 0 0
maximum number of blocks 29 53
current total bytes 0 0
maximum total bytes 2381144 22511656
maximum total K-bytes 2382 22512
maximum total M-bytes 3 23
CITATION
@ -1222,7 +1222,4 @@ MA usage statistics:
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 10.3s wall: 10.3s
1 freed nb_state ptr 0x613000005d00
0 freed nb_state ptr 0x613000005d00
2 freed nb_state ptr 0x613000005d00
Total times cpu: 10.4s wall: 10.4s

742
QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out
View file

File diff suppressed because it is too large Load diff

9
QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
View file

@ -18,10 +18,13 @@ basis
end
cosmo
end
scf
print forces cosmo_energies
end
scf
direct
tol2e 1d-8
print forces
end
task scf gradient

673
QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out
View file

@ -1,5 +1,4 @@
argument 1 = /Users/edo/nwchem/nwchem/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
NWChem w/ OpenMP: maximum threads = 1
argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
@ -24,10 +23,12 @@ basis
end
cosmo
print forces cosmo_energies
end
scf
print forces cosmo_energies
tol2e 1d-8
print forces
end
task scf gradient
@ -38,7 +39,7 @@ task scf gradient
Northwest Computational Chemistry Package (NWChem) 7.0.1
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
@ -46,7 +47,7 @@ task scf gradient
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
@ -71,17 +72,17 @@ task scf gradient
Job information
---------------
hostname = WE40672
program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
date = Thu Jan 20 09:41:48 2022
hostname = durian
program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem
date = Wed Aug 9 16:53:42 2023
compiled = Thu_Jan_20_09:41:26_2022
source = /Users/edo/nwchem/nwchem-myfork
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-3041-g46a87fae1d
ga revision = 5.8.1
use scalapack = F
input = /Users/edo/nwchem/nwchem/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
compiled = Wed_Aug_09_16:37:47_2023
source = /data/edo/nwchem/nwchemgit/
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb
ga revision = 5.8.0
use scalapack = T
input = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
prefix = cosmo_h2cco2mg_dat.
data base = ./cosmo_h2cco2mg_dat.db
status = startup
@ -93,10 +94,10 @@ task scf gradient
Memory information
------------------
heap = 26214396 doubles = 200.0 Mbytes
stack = 26214401 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857597 doubles = 800.0 Mbytes
heap = 26214394 doubles = 200.0 Mbytes
stack = 26214399 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857593 doubles = 800.0 Mbytes
verify = yes
hardfail = no
@ -389,12 +390,12 @@ task scf gradient
h 6-31g* 2 2 2s
in cosmo_initialize ...
solvent parameters
solvname_short: h2o
solvname_long: water
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
@ -504,160 +505,172 @@ task scf gradient
Convergence threshold : 1.000E-04
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
COSMO gas phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -426.0737974325 1.44D+00 3.56D-01 0.9
2 -426.1819974337 3.49D-01 8.43D-02 1.9
3 -426.1936996955 2.40D-02 8.05D-03 3.2
4 -426.1938243367 4.66D-04 1.24D-04 5.5
5 -426.1938243804 7.29D-06 2.44D-06 7.8
COSMO solvation phase
Alternative 1
-atmefc- energy = -0.387052278247
-elcefc- energy = 0.159846170228
-efcefc- energy = 0.113603054010
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113603054010
-allefc- energy = -0.227206108019 -0.227206108019
-ecos - energy = -0.273449224237
Alternative 2
-atmefc- energy = -0.387052278247
-elcefc- energy = 0.159846170228
-allefc- energy = -0.227206108019
-solnrg- energy = -0.113603054010
-ecos - energy = -0.273449224237
Integral file = ./cosmo_h2cco2mg_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 97 Max. records in file = 145102
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.075D+05 #integrals = 2.990D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -426.3074274344 3.29D-01 1.20D-01 8.3
1 -426.0737989477 1.44D+00 3.56D-01 1.3
2 -426.1819999203 3.49D-01 8.43D-02 1.4
3 -426.1937023221 2.40D-02 8.05D-03 1.5
4 -426.1938269521 4.66D-04 1.25D-04 1.7
5 -426.1938269957 7.29D-06 2.44D-06 1.8
COSMO solvation phase
Alternative 1
-atmefc- energy = -0.522787666088
-elcefc- energy = 0.238762771133
-efcefc- energy = 0.142012447477
-atmefc- energy = -0.387051776156
-elcefc- energy = 0.159845501452
-efcefc- energy = 0.113603137352
-lambda- energy = -0.000000000000
-solnrg- energy = -0.142012447477
-allefc- energy = -0.284024894955 -0.284024894955
-ecos - energy = -0.380775218611
-solnrg- energy = -0.113603137352
-allefc- energy = -0.227206274704 -0.227206274704
-ecos - energy = -0.273448638804
Alternative 2
-atmefc- energy = -0.522787666088
-elcefc- energy = 0.238762771133
-allefc- energy = -0.284024894955
-solnrg- energy = -0.142012447477
-ecos - energy = -0.380775218611
-atmefc- energy = -0.387051776156
-elcefc- energy = 0.159845501452
-allefc- energy = -0.227206274704
-solnrg- energy = -0.113603137352
-ecos - energy = -0.273448638804
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -426.3074301331 3.29D-01 1.20D-01 2.0
Alternative 1
-atmefc- energy = -0.567819215743
-elcefc- energy = 0.264641882639
-efcefc- energy = 0.151588666552
-lambda- energy = 0.000000000000
-solnrg- energy = -0.151588666552
-allefc- energy = -0.303177333103 -0.303177333103
-ecos - energy = -0.416230549191
-atmefc- energy = -0.522787364706
-elcefc- energy = 0.238762109650
-efcefc- energy = 0.142012627528
-lambda- energy = -0.000000000000
-solnrg- energy = -0.142012627528
-allefc- energy = -0.284025255056 -0.284025255056
-ecos - energy = -0.380774737178
Alternative 2
-atmefc- energy = -0.567819215743
-elcefc- energy = 0.264641882639
-allefc- energy = -0.303177333103
-solnrg- energy = -0.151588666552
-ecos - energy = -0.416230549191
2 -426.3264925739 1.48D-01 3.07D-02 9.5
-atmefc- energy = -0.522787364706
-elcefc- energy = 0.238762109650
-allefc- energy = -0.284025255056
-solnrg- energy = -0.142012627528
-ecos - energy = -0.380774737178
Alternative 1
-atmefc- energy = -0.617229665997
-elcefc- energy = 0.308524638676
-efcefc- energy = 0.154352513661
-atmefc- energy = -0.567818985955
-elcefc- energy = 0.264641216518
-efcefc- energy = 0.151588884719
-lambda- energy = 0.000000000000
-solnrg- energy = -0.154352513661
-allefc- energy = -0.308705027321 -0.308705027321
-ecos - energy = -0.462877152336
-solnrg- energy = -0.151588884719
-allefc- energy = -0.303177769437 -0.303177769437
-ecos - energy = -0.416230101237
Alternative 2
-atmefc- energy = -0.617229665997
-elcefc- energy = 0.308524638676
-allefc- energy = -0.308705027321
-solnrg- energy = -0.154352513661
-ecos - energy = -0.462877152336
3 -426.3284271139 1.01D-02 6.21D-03 11.3
-atmefc- energy = -0.567818985955
-elcefc- energy = 0.264641216518
-allefc- energy = -0.303177769437
-solnrg- energy = -0.151588884719
-ecos - energy = -0.416230101237
2 -426.3264952665 1.48D-01 3.07D-02 2.2
Alternative 1
-atmefc- energy = -0.629154303971
-elcefc- energy = 0.319174735801
-efcefc- energy = 0.154989784085
-atmefc- energy = -0.617229803559
-elcefc- energy = 0.308524239881
-efcefc- energy = 0.154352781839
-lambda- energy = 0.000000000000
-solnrg- energy = -0.154989784085
-allefc- energy = -0.309979568171 -0.309979568171
-ecos - energy = -0.474164519886
-solnrg- energy = -0.154352781839
-allefc- energy = -0.308705563678 -0.308705563678
-ecos - energy = -0.462877021720
Alternative 2
-atmefc- energy = -0.629154303971
-elcefc- energy = 0.319174735801
-allefc- energy = -0.309979568171
-solnrg- energy = -0.154989784085
-ecos - energy = -0.474164519886
4 -426.3284522616 2.50D-03 1.44D-03 14.2
-atmefc- energy = -0.617229803559
-elcefc- energy = 0.308524239881
-allefc- energy = -0.308705563678
-solnrg- energy = -0.154352781839
-ecos - energy = -0.462877021720
3 -426.3284298177 1.01D-02 6.21D-03 2.5
Alternative 1
-atmefc- energy = -0.632108564416
-elcefc- energy = 0.321784191212
-efcefc- energy = 0.155162186602
-atmefc- energy = -0.629154303561
-elcefc- energy = 0.319174228911
-efcefc- energy = 0.154990037325
-lambda- energy = 0.000000000000
-solnrg- energy = -0.155162186602
-allefc- energy = -0.310324373204 -0.310324373204
-ecos - energy = -0.476946377814
-solnrg- energy = -0.154990037325
-allefc- energy = -0.309980074650 -0.309980074650
-ecos - energy = -0.474164266236
Alternative 2
-atmefc- energy = -0.632108564416
-elcefc- energy = 0.321784191212
-allefc- energy = -0.310324373204
-solnrg- energy = -0.155162186602
-ecos - energy = -0.476946377814
5 -426.3284536748 6.38D-04 3.60D-04 17.4
-atmefc- energy = -0.629154303561
-elcefc- energy = 0.319174228911
-allefc- energy = -0.309980074650
-solnrg- energy = -0.154990037325
-ecos - energy = -0.474164266236
4 -426.3284549660 2.50D-03 1.44D-03 2.8
Alternative 1
-atmefc- energy = -0.632849341373
-elcefc- energy = 0.322434416274
-efcefc- energy = 0.155207462549
-atmefc- energy = -0.632108550077
-elcefc- energy = 0.321783673831
-efcefc- energy = 0.155162438123
-lambda- energy = 0.000000000000
-solnrg- energy = -0.155207462549
-allefc- energy = -0.310414925099 -0.310414925099
-ecos - energy = -0.477641878824
-solnrg- energy = -0.155162438123
-allefc- energy = -0.310324876246 -0.310324876246
-ecos - energy = -0.476946111954
Alternative 2
-atmefc- energy = -0.632849341373
-elcefc- energy = 0.322434416274
-allefc- energy = -0.310414925099
-solnrg- energy = -0.155207462549
-ecos - energy = -0.477641878824
6 -426.3284537653 1.62D-04 9.20D-05 20.7
-atmefc- energy = -0.632108550077
-elcefc- energy = 0.321783673831
-allefc- energy = -0.310324876246
-solnrg- energy = -0.155162438123
-ecos - energy = -0.476946111954
5 -426.3284563792 6.38D-04 3.60D-04 3.1
Alternative 1
-atmefc- energy = -0.633034801253
-elcefc- energy = 0.322596881260
-efcefc- energy = 0.155218959997
-atmefc- energy = -0.632849325698
-elcefc- energy = 0.322433897957
-efcefc- energy = 0.155207713871
-lambda- energy = 0.000000000000
-solnrg- energy = -0.155218959997
-allefc- energy = -0.310437919993 -0.310437919993
-ecos - energy = -0.477815841257
-solnrg- energy = -0.155207713871
-allefc- energy = -0.310415427741 -0.310415427741
-ecos - energy = -0.477641611827
Alternative 2
-atmefc- energy = -0.633034801253
-elcefc- energy = 0.322596881260
-allefc- energy = -0.310437919993
-solnrg- energy = -0.155218959997
-ecos - energy = -0.477815841257
7 -426.3284537711 4.17D-05 2.55D-05 22.7
-atmefc- energy = -0.632849325698
-elcefc- energy = 0.322433897957
-allefc- energy = -0.310415427741
-solnrg- energy = -0.155207713871
-ecos - energy = -0.477641611827
6 -426.3284564697 1.62D-04 9.20D-05 3.4
Alternative 1
-atmefc- energy = -0.633034785697
-elcefc- energy = 0.322596363136
-efcefc- energy = 0.155219211281
-lambda- energy = 0.000000000000
-solnrg- energy = -0.155219211281
-allefc- energy = -0.310438422561 -0.310438422561
-ecos - energy = -0.477815574417
Alternative 2
-atmefc- energy = -0.633034785697
-elcefc- energy = 0.322596363136
-allefc- energy = -0.310438422561
-solnrg- energy = -0.155219211281
-ecos - energy = -0.477815574417
7 -426.3284564756 4.17D-05 2.55D-05 3.6
COSMO solvation results
-----------------------
gas phase energy = -426.1938243804
sol phase energy = -426.3284537711
(electrostatic) solvation energy = 0.1346293908 ( 84.48 kcal/mol)
gas phase energy = -426.1938269957
sol phase energy = -426.3284564756
(electrostatic) solvation energy = 0.1346294798 ( 84.48 kcal/mol)
Final RHF results
------------------
Total SCF energy = -426.328453771148
One-electron energy = -969.113622922758
Two-electron energy = 353.462530373767
Total SCF energy = -426.328456475565
One-electron energy = -969.113622688058
Two-electron energy = 353.462527167810
Nuclear repulsion energy = 189.800454619100
COSMO energy = -0.477815841257
COSMO energy = -0.477815574417
Time for solution = 22.2s
Time for solution = 3.2s
Final eigenvalues
@ -700,15 +713,15 @@ task scf gradient
-------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.350241D+00
MO Center= -1.5D-16, 1.4D-13, 4.1D-02, r^2= 1.2D+00
MO Center= 1.2D-16, 2.9D-13, 4.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.317591 2 O s 40 0.317591 3 O s
21 0.286039 2 O s 36 0.286039 3 O s
51 0.214430 4 C s
25 0.317583 2 O s 40 0.317583 3 O s
21 0.286041 2 O s 36 0.286041 3 O s
51 0.214429 4 C s
Vector 11 Occ=2.000000D+00 E=-1.234381D+00
MO Center= -1.3D-16, -1.3D-13, -2.4D-02, r^2= 1.5D+00
MO Center= 1.1D-16, -2.9D-13, -2.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.402586 2 O s 40 -0.402586 3 O s
@ -716,75 +729,75 @@ task scf gradient
53 -0.178474 4 C py 20 -0.156578 2 O s
35 0.156578 3 O s
Vector 12 Occ=2.000000D+00 E=-9.589723D-01
MO Center= -1.4D-16, -1.0D-13, 1.4D+00, r^2= 1.3D+00
Vector 12 Occ=2.000000D+00 E=-9.589724D-01
MO Center= -7.1D-17, 5.5D-15, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.326324 5 C s 66 0.316034 5 C s
54 0.230589 4 C pz 51 0.213740 4 C s
70 0.326336 5 C s 66 0.316035 5 C s
54 0.230589 4 C pz 51 0.213741 4 C s
65 -0.175813 5 C s
Vector 13 Occ=2.000000D+00 E=-6.987698D-01
MO Center= 3.8D-17, 1.1D-14, 8.0D-01, r^2= 3.0D+00
Vector 13 Occ=2.000000D+00 E=-6.987696D-01
MO Center= -1.4D-16, 1.2D-13, 8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.259277 4 C s 25 0.238482 2 O s
40 0.238482 3 O s 23 -0.207481 2 O py
38 0.207481 3 O py 55 -0.197213 4 C s
69 0.197384 5 C pz
51 -0.259277 4 C s 25 0.238485 2 O s
40 0.238485 3 O s 23 -0.207481 2 O py
38 0.207481 3 O py 55 -0.197223 4 C s
69 0.197385 5 C pz
Vector 14 Occ=2.000000D+00 E=-6.105004D-01
MO Center= 1.0D-16, -9.3D-12, 9.3D-01, r^2= 2.6D+00
Vector 14 Occ=2.000000D+00 E=-6.105008D-01
MO Center= 8.7D-17, 2.5D-12, 9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.303992 4 C pz 69 -0.282472 5 C pz
54 0.303990 4 C pz 69 -0.282472 5 C pz
23 -0.256622 2 O py 38 0.256622 3 O py
27 -0.181817 2 O py 42 0.181817 3 O py
Vector 15 Occ=2.000000D+00 E=-6.091097D-01
MO Center= 5.7D-16, 8.9D-12, 6.6D-01, r^2= 2.7D+00
Vector 15 Occ=2.000000D+00 E=-6.091094D-01
MO Center= 3.3D-16, -2.3D-12, 6.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.289285 4 C py 24 -0.259862 2 O pz
39 0.259862 3 O pz 68 0.247024 5 C py
28 -0.181398 2 O pz 43 0.181398 3 O pz
28 -0.181397 2 O pz 43 0.181397 3 O pz
Vector 16 Occ=2.000000D+00 E=-5.586169D-01
MO Center= -1.9D-16, -7.4D-14, 1.7D-01, r^2= 1.8D+00
Vector 16 Occ=2.000000D+00 E=-5.586167D-01
MO Center= 2.4D-16, 3.1D-13, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.335721 2 O px 37 0.335721 3 O px
52 0.275301 4 C px 26 0.244736 2 O px
41 0.244736 3 O px
Vector 17 Occ=2.000000D+00 E=-5.051859D-01
MO Center= 2.2D-16, 1.2D-13, 1.4D+00, r^2= 2.8D+00
Vector 17 Occ=2.000000D+00 E=-5.051858D-01
MO Center= -1.1D-16, -9.5D-14, 1.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.339788 5 C py 80 -0.205024 6 H s
82 0.205024 7 H s 53 -0.193932 4 C py
81 -0.186406 6 H s 83 0.186406 7 H s
81 -0.186410 6 H s 83 0.186410 7 H s
24 0.170551 2 O pz 39 -0.170551 3 O pz
23 0.168429 2 O py 38 0.168429 3 O py
Vector 18 Occ=2.000000D+00 E=-4.658814D-01
MO Center= 1.8D-16, 1.2D-12, 2.3D-01, r^2= 2.3D+00
Vector 18 Occ=2.000000D+00 E=-4.658817D-01
MO Center= -6.5D-17, -7.4D-14, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.365619 2 O pz 39 0.365619 3 O pz
28 0.287913 2 O pz 43 0.287913 3 O pz
69 0.235567 5 C pz 54 -0.228603 4 C pz
6 -0.189356 1 Mg s
28 0.287918 2 O pz 43 0.287918 3 O pz
69 0.235569 5 C pz 54 -0.228604 4 C pz
6 -0.189343 1 Mg s
Vector 19 Occ=2.000000D+00 E=-4.271628D-01
MO Center= 9.1D-15, 1.1D-13, -1.2D-01, r^2= 1.9D+00
Vector 19 Occ=2.000000D+00 E=-4.271626D-01
MO Center= -3.9D-16, -2.4D-13, -1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.436342 2 O px 37 -0.436342 3 O px
26 0.375587 2 O px 41 -0.375587 3 O px
Vector 20 Occ=2.000000D+00 E=-4.260658D-01
MO Center= -9.1D-15, -8.9D-13, -2.0D-02, r^2= 2.2D+00
Vector 20 Occ=2.000000D+00 E=-4.260656D-01
MO Center= -7.8D-16, -1.9D-13, -2.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.370055 2 O py 38 0.370055 3 O py
@ -792,119 +805,119 @@ task scf gradient
24 -0.251247 2 O pz 39 0.251247 3 O pz
28 -0.200502 2 O pz 43 0.200502 3 O pz
Vector 21 Occ=2.000000D+00 E=-2.870438D-01
MO Center= 2.5D-16, -3.5D-14, 1.3D+00, r^2= 2.1D+00
Vector 21 Occ=2.000000D+00 E=-2.870435D-01
MO Center= -3.6D-17, -6.2D-14, 1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.439718 5 C px 67 0.422916 5 C px
71 0.439719 5 C px 67 0.422915 5 C px
52 0.220786 4 C px 22 -0.208573 2 O px
37 -0.208573 3 O px 26 -0.197058 2 O px
41 -0.197058 3 O px
Vector 22 Occ=0.000000D+00 E= 6.233972D-02
MO Center= -1.2D-14, -4.3D-14, -2.7D+00, r^2= 5.3D+00
Vector 22 Occ=0.000000D+00 E= 6.233976D-02
MO Center= 1.4D-15, -4.6D-14, -2.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.154461 1 Mg s 13 -0.429082 1 Mg pz
10 1.154467 1 Mg s 13 -0.429078 1 Mg pz
2 -0.184166 1 Mg s
Vector 23 Occ=0.000000D+00 E= 1.054134D-01
MO Center= 1.4D-14, -9.4D-16, -1.7D+00, r^2= 9.3D+00
MO Center= 2.6D-15, 6.0D-15, -1.7D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.133710 1 Mg px 56 -0.155973 4 C px
Vector 24 Occ=0.000000D+00 E= 1.167009D-01
MO Center= -1.3D-16, 3.1D-14, -1.8D+00, r^2= 9.7D+00
Vector 24 Occ=0.000000D+00 E= 1.167008D-01
MO Center= -3.0D-17, -1.0D-13, -1.8D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.221243 1 Mg py 8 -0.216974 1 Mg py
12 1.221243 1 Mg py 8 -0.216972 1 Mg py
Vector 25 Occ=0.000000D+00 E= 1.386862D-01
MO Center= 5.8D-16, -6.8D-14, -8.1D-01, r^2= 1.0D+01
Vector 25 Occ=0.000000D+00 E= 1.386858D-01
MO Center= -4.9D-15, 1.6D-13, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.378809 1 Mg pz 10 1.114236 1 Mg s
55 -0.483806 4 C s 6 -0.436514 1 Mg s
70 -0.319859 5 C s 9 -0.271231 1 Mg pz
25 -0.226847 2 O s 40 -0.226847 3 O s
58 0.170342 4 C pz
13 1.378804 1 Mg pz 10 1.114237 1 Mg s
55 -0.483765 4 C s 6 -0.436510 1 Mg s
70 -0.319919 5 C s 9 -0.271206 1 Mg pz
25 -0.226852 2 O s 40 -0.226852 3 O s
58 0.170390 4 C pz
Vector 26 Occ=0.000000D+00 E= 2.757001D-01
MO Center= 5.9D-14, -2.7D-14, -2.4D+00, r^2= 4.9D+00
Vector 26 Occ=0.000000D+00 E= 2.756984D-01
MO Center= 4.2D-14, 1.7D-13, -2.4D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.492207 1 Mg s 6 1.448818 1 Mg s
9 -0.671526 1 Mg pz 13 0.368870 1 Mg pz
14 0.202042 1 Mg dxx 58 -0.192845 4 C pz
10 -1.492205 1 Mg s 6 1.448835 1 Mg s
9 -0.671511 1 Mg pz 13 0.368869 1 Mg pz
14 0.202036 1 Mg dxx 58 -0.192849 4 C pz
Vector 27 Occ=0.000000D+00 E= 2.764933D-01
MO Center= -6.4D-14, -1.8D-14, 9.9D-01, r^2= 2.4D+00
Vector 27 Occ=0.000000D+00 E= 2.764934D-01
MO Center= -4.0D-14, 6.9D-15, 9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.840963 4 C px 71 -0.701310 5 C px
56 0.840963 4 C px 71 -0.701311 5 C px
52 0.488357 4 C px 26 -0.301553 2 O px
41 -0.301553 3 O px 67 -0.241120 5 C px
7 -0.193687 1 Mg px 22 -0.189407 2 O px
37 -0.189407 3 O px 11 0.158129 1 Mg px
7 -0.193686 1 Mg px 22 -0.189407 2 O px
37 -0.189407 3 O px 11 0.158128 1 Mg px
Vector 28 Occ=0.000000D+00 E= 3.220643D-01
MO Center= -1.0D-15, 1.4D-11, 2.5D+00, r^2= 3.8D+00
Vector 28 Occ=0.000000D+00 E= 3.220626D-01
MO Center= 3.7D-16, 5.4D-12, 2.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.079954 5 C s 81 -1.570286 6 H s
83 -1.570286 7 H s 73 0.870767 5 C pz
13 0.223400 1 Mg pz 69 0.209850 5 C pz
55 0.163691 4 C s
70 2.079618 5 C s 81 -1.570298 6 H s
83 -1.570298 7 H s 73 0.870961 5 C pz
13 0.223406 1 Mg pz 69 0.209850 5 C pz
55 0.163832 4 C s
Vector 29 Occ=0.000000D+00 E= 3.343800D-01
MO Center= 5.9D-16, -1.3D-11, 2.0D+00, r^2= 5.2D+00
Vector 29 Occ=0.000000D+00 E= 3.343748D-01
MO Center= 7.7D-16, -5.1D-12, 2.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.693497 6 H s 83 -1.693497 7 H s
72 1.652390 5 C py 8 0.504829 1 Mg py
12 -0.292562 1 Mg py 57 -0.293481 4 C py
68 0.284261 5 C py 53 0.167818 4 C py
81 1.693563 6 H s 83 -1.693563 7 H s
72 1.652488 5 C py 8 0.504774 1 Mg py
12 -0.292532 1 Mg py 57 -0.293579 4 C py
68 0.284260 5 C py 53 0.167811 4 C py
Vector 30 Occ=0.000000D+00 E= 3.578544D-01
MO Center= -3.3D-15, 5.1D-15, -1.6D+00, r^2= 4.3D+00
MO Center= -7.6D-16, 6.7D-15, -1.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.408427 1 Mg px 11 -0.823107 1 Mg px
3 -0.271530 1 Mg px 16 -0.190727 1 Mg dxz
3 -0.271530 1 Mg px 16 -0.190728 1 Mg dxz
Vector 31 Occ=0.000000D+00 E= 3.997472D-01
MO Center= -1.1D-15, -2.6D-13, -1.4D+00, r^2= 6.2D+00
Vector 31 Occ=0.000000D+00 E= 3.997462D-01
MO Center= -7.2D-18, -1.1D-13, -1.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.274654 1 Mg py 72 -0.791122 5 C py
12 -0.762097 1 Mg py 81 -0.763758 6 H s
83 0.763758 7 H s 18 -0.639364 1 Mg dyz
57 0.423167 4 C py 25 0.261096 2 O s
40 -0.261096 3 O s 4 -0.224590 1 Mg py
8 1.274674 1 Mg py 72 -0.791093 5 C py
12 -0.762110 1 Mg py 81 -0.763714 6 H s
83 0.763714 7 H s 18 -0.639359 1 Mg dyz
57 0.423196 4 C py 25 0.261124 2 O s
40 -0.261124 3 O s 4 -0.224593 1 Mg py
Vector 32 Occ=0.000000D+00 E= 4.629756D-01
MO Center= 2.8D-15, -3.6D-14, -1.4D+00, r^2= 4.4D+00
Vector 32 Occ=0.000000D+00 E= 4.629772D-01
MO Center= 2.4D-15, 4.2D-14, -1.4D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.014798 1 Mg pz 55 0.976321 4 C s
14 0.731249 1 Mg dxx 13 -0.710779 1 Mg pz
70 -0.707507 5 C s 6 0.655840 1 Mg s
10 -0.598227 1 Mg s 19 -0.427345 1 Mg dzz
73 0.368067 5 C pz 25 -0.193783 2 O s
9 1.014758 1 Mg pz 55 0.975854 4 C s
14 0.731267 1 Mg dxx 13 -0.710778 1 Mg pz
70 -0.707149 5 C s 6 0.655806 1 Mg s
10 -0.598209 1 Mg s 19 -0.427379 1 Mg dzz
73 0.367766 5 C pz 25 -0.193727 2 O s
Vector 33 Occ=0.000000D+00 E= 4.951408D-01
MO Center= 1.2D-16, 2.8D-14, 1.6D+00, r^2= 4.0D+00
Vector 33 Occ=0.000000D+00 E= 4.951404D-01
MO Center= 5.8D-16, 3.6D-13, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.271442 4 C s 70 -2.939273 5 C s
73 2.650406 5 C pz 58 1.693555 4 C pz
25 -0.579827 2 O s 40 -0.579827 3 O s
27 -0.297658 2 O py 42 0.297658 3 O py
17 0.290060 1 Mg dyy 28 -0.270921 2 O pz
55 4.271542 4 C s 70 -2.939530 5 C s
73 2.650557 5 C pz 58 1.693779 4 C pz
25 -0.579731 2 O s 40 -0.579731 3 O s
27 -0.297611 2 O py 42 0.297611 3 O py
17 0.290016 1 Mg dyy 28 -0.270920 2 O pz
Vector 34 Occ=0.000000D+00 E= 5.280144D-01
MO Center= -1.9D-15, -5.9D-15, -1.6D+00, r^2= 2.8D+00
Vector 34 Occ=0.000000D+00 E= 5.280143D-01
MO Center= -1.9D-15, -1.1D-14, -1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.839351 1 Mg dxy 26 0.183257 2 O px
@ -941,16 +954,19 @@ task scf gradient
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 42.000000
1 1 0 0 -0.000000 0.000000 0.000000
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 -5.369580 0.000000 0.000000
1 0 0 1 -5.369584 0.000000 0.000000
2 2 0 0 -22.490880 0.000000 0.000000
2 2 0 0 -22.490884 0.000000 0.000000
2 1 1 0 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 0.000000
2 0 2 0 -29.379935 0.000000 77.702320
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -29.379941 0.000000 77.702320
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -8.213930 0.000000 243.895748
2 0 0 2 -8.213902 0.000000 243.895748
Parallel integral file used 69 records with 0 large values
NWChem Gradients Module
-----------------------
@ -969,67 +985,67 @@ nuclear repulsion gradient
0.000000 -1.659115 -1.746625
weighted density gradient
-0.000000 -0.000000 0.010582
0.000000 0.237792 0.129579
-0.000000 -0.237792 0.129579
-0.000000 -0.000000 0.076962
-0.000000 0.000000 -0.181176
0.000000 0.163417 -0.082763
0.000000 -0.163417 -0.082763
0.000000 0.000000 0.010565
-0.000000 0.237796 0.129581
0.000000 -0.237796 0.129581
0.000000 0.000000 0.076931
-0.000000 0.000000 -0.181131
-0.000000 0.163415 -0.082764
0.000000 -0.163415 -0.082764
kinetic energy gradient
0.000000 0.000000 -34.520096
-0.000000 -32.467587 -1.628486
0.000000 32.467587 -1.628486
0.000000 0.000000 5.818025
0.000000 -0.000000 23.772781
-0.000000 -4.767362 4.093131
0.000000 4.767362 4.093131
-0.000000 -0.000000 -34.520251
0.000000 -32.467553 -1.628475
-0.000000 32.467553 -1.628475
0.000000 0.000000 5.818673
0.000000 -0.000000 23.772241
0.000000 -4.767336 4.093143
-0.000000 4.767336 4.093143
2-electron gradient
-0.000000 -0.000000 15.740578
0.000000 16.430580 1.129523
-0.000000 -16.430580 1.129523
-0.000000 -0.000000 0.107507
-0.000000 0.000000 -13.558933
0.000000 2.961326 -2.274099
-0.000000 -2.961326 -2.274099
0.000000 0.000000 15.740758
-0.000000 16.430539 1.129497
0.000000 -16.430539 1.129497
-0.000000 -0.000000 0.106889
-0.000000 0.000000 -13.558432
-0.000000 2.961297 -2.274104
0.000000 -2.961297 -2.274104
nuclear-cosmo charge gradient
0.000000 -0.000000 -0.532309
-0.000000 0.244363 0.302046
-0.000000 -0.244363 0.302046
-0.000000 -0.000000 -0.532310
0.000000 0.244363 0.302046
0.000000 -0.244363 0.302046
-0.000000 -0.000000 0.126623
0.000000 -0.000000 -0.194275
0.000000 0.002616 -0.002065
-0.000000 -0.002616 -0.002065
0.000000 0.000000 -0.194275
-0.000000 0.002616 -0.002066
-0.000000 -0.002616 -0.002066
electron-cosmo charge gradient
-0.000000 0.000000 0.609793
0.000000 -0.238461 -0.350054
0.000000 0.238461 -0.350054
0.000000 0.000000 -0.134863
-0.000000 -0.000000 0.204101
-0.000000 -0.018270 0.010539
0.000000 0.018270 0.010539
0.000000 0.000000 0.609793
-0.000000 -0.238460 -0.350054
-0.000000 0.238460 -0.350054
0.000000 0.000000 -0.134861
-0.000000 -0.000000 0.204097
0.000000 -0.018270 0.010539
-0.000000 0.018270 0.010539
cosmo charge-cosmo charge gradient
-0.000000 0.000000 -0.017904
0.000000 -0.002268 0.008788
0.000000 0.002268 0.008788
0.000000 0.000000 -0.017904
-0.000000 -0.002268 0.008788
-0.000000 0.002268 0.008788
-0.000000 -0.000000 0.001724
0.000000 -0.000000 -0.001408
0.000000 -0.000008 0.000006
-0.000000 0.000008 0.000006
-0.000000 -0.000008 0.000006
0.000000 0.000008 0.000006
total RHF gradient
0.000000 -0.000000 0.056890
-0.000000 -0.008798 -0.034458
-0.000000 0.008798 -0.034458
0.000000 0.000000 0.032891
0.000000 0.000000 -0.017111
0.000000 0.000835 -0.001877
-0.000000 -0.000835 -0.001877
-0.000000 -0.000000 0.056898
-0.000000 -0.008801 -0.034470
0.000000 0.008801 -0.034470
-0.000000 -0.000000 0.032893
-0.000000 -0.000000 -0.017109
0.000000 0.000830 -0.001871
0.000000 -0.000830 -0.001871
@ -1037,23 +1053,23 @@ total RHF gradient
atom coordinates gradient
x y z x y z
1 mg 0.000000 0.000000 -2.966741 0.000000 -0.000000 0.056890
2 o 0.000000 -2.114790 -0.224240 -0.000000 -0.008798 -0.034458
3 o 0.000000 2.114790 -0.224240 -0.000000 0.008798 -0.034458
4 c 0.000000 0.000000 1.218908 0.000000 0.000000 0.032891
5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.017111
6 h 0.000000 -1.752848 4.747782 0.000000 0.000835 -0.001877
7 h 0.000000 1.752848 4.747782 -0.000000 -0.000835 -0.001877
1 mg 0.000000 0.000000 -2.966741 -0.000000 -0.000000 0.056898
2 o 0.000000 -2.114790 -0.224240 -0.000000 -0.008801 -0.034470
3 o 0.000000 2.114790 -0.224240 0.000000 0.008801 -0.034470
4 c 0.000000 0.000000 1.218908 -0.000000 -0.000000 0.032893
5 c 0.000000 0.000000 3.729953 -0.000000 -0.000000 -0.017109
6 h 0.000000 -1.752848 4.747782 0.000000 0.000830 -0.001871
7 h 0.000000 1.752848 4.747782 0.000000 -0.000830 -0.001871
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 2.36 |
| CPU | 0.05 | 3.37 |
----------------------------------------
| WALL | 0.03 | 2.36 |
| WALL | 0.05 | 3.37 |
----------------------------------------
Task times cpu: 25.1s wall: 25.1s
Task times cpu: 7.1s wall: 7.1s
NWChem Input Module
@ -1065,17 +1081,6 @@ total RHF gradient
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 844 844 8.06e+04 4512 7856 0 0 2135
number of processes/call 8.16e+13 7.95e+14 3.51e+14 0.00e+00 0.00e+00
bytes total: 4.47e+07 2.17e+07 7.89e+06 0.00e+00 0.00e+00 1.71e+04
bytes remote: 4.73e+06 5.52e+05 7.17e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 595768 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -1084,11 +1089,11 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 20 31
maximum number of blocks 21 31
current total bytes 0 0
maximum total bytes 80136 32932328
maximum total K-bytes 81 32933
maximum total M-bytes 1 33
maximum total bytes 50891408 32932312
maximum total K-bytes 50892 32933
maximum total M-bytes 51 33
CITATION
@ -1124,24 +1129,24 @@ MA usage statistics:
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 25.2s wall: 25.2s
Total times cpu: 7.2s wall: 7.2s

421
QA/tests/cosmo_h2o/cosmo_h2o.out
View file

@ -1,5 +1,5 @@
argument 1 = /home/edo/nwchem/nwchem.oct/QA/tests/cosmo_h2o/cosmo_h2o.nw
argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2o/cosmo_h2o.nw
============================== echo of input deck ==============================
@ -32,26 +32,26 @@ task scf energy
Northwest Computational Chemistry Package (NWChem) 7.0.1
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
@ -68,20 +68,20 @@ task scf energy
---------------
hostname = durian
program = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem
date = Fri Oct 14 09:23:33 2022
program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem
date = Wed Aug 9 15:56:58 2023
compiled = Fri_Oct_14_09:23:25_2022
source = /home/edo/nwchem/nwchem.oct
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2075-g1766b18b9d
ga revision = 5.8.1
compiled = Wed_Aug_09_15:56:44_2023
source = /data/edo/nwchem/nwchemgit/
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb
ga revision = 5.8.0
use scalapack = T
input = /home/edo/nwchem/nwchem.oct/QA/tests/cosmo_h2o/cosmo_h2o.nw
input = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2o/cosmo_h2o.nw
prefix = cosmo_h2o_dat.
data base = ./cosmo_h2o_dat.db
status = startup
nproc = 1
nproc = 3
time left = -1s
@ -89,27 +89,27 @@ task scf energy
Memory information
------------------
heap = 283637706 doubles = 2164.0 Mbytes
stack = 283637709 doubles = 2164.0 Mbytes
global = 162078691 doubles = 1236.6 Mbytes (distinct from heap & stack)
total = 729354106 doubles = 5564.5 Mbytes
heap = 26214396 doubles = 200.0 Mbytes
stack = 26214401 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857597 doubles = 800.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
h2o
---
@ -120,47 +120,27 @@ task scf energy
------
auto-z
------
nzvar 3
ndim 9
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
1 2 3 4 5 6
1 2.0000 -1.0167 0.0000 0.0000 0.0000 0.0000
2 -0.2687 -1.0167 0.0000 0.0000 0.0000 0.0000
3 -1.0167 5.0550 0.0000 0.0000 0.0000 0.0000
4 -0.2687 0.0000 0.0000 0.0000 0.0000 0.0000
5 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 -1.0167 0.0000 0.0000 0.0000 0.0000 0.0000
no constraints, skipping 0.000000000000000
nzvar 3
ndim 9
1 2 3 4 5 6
1 2.0000 -1.0167 0.0000 0.0000 0.0000 0.0000
2 -0.2687 -1.0167 0.0000 0.0000 0.0000 0.0000
3 -1.0167 5.0550 0.0000 0.0000 0.0000 0.0000
4 -0.2687 0.0000 0.0000 0.0000 0.0000 0.0000
5 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 -1.0167 0.0000 0.0000 0.0000 0.0000 0.0000
no constraints, skipping 0.000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 o 8.0000 0.00000000 0.00000000 -0.04860203
2 h 1.0000 0.75456554 0.00000000 0.52430107
3 h 1.0000 -0.75456554 0.00000000 0.52430107
Atomic Mass
-----------
o 15.994910
h 1.007825
Effective nuclear repulsion energy (a.u.) 9.2874668371
@ -169,21 +149,21 @@ task scf energy
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 1.2468145009
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.94741
2 Stretch 1 3 0.94741
3 Bend 2 1 3 105.58490
XYZ format geometry
-------------------
3
@ -191,7 +171,7 @@ task scf energy
o 0.00000000 0.00000000 -0.04860203
h 0.75456554 0.00000000 0.52430107
h -0.75456554 0.00000000 0.52430107
==============================================================================
internuclear distances
------------------------------------------------------------------------------
@ -229,21 +209,21 @@ task scf energy
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 D 8.00000000E-01 1.000000
h (Hydrogen)
------------
Exponent Coefficients
@ -251,11 +231,11 @@ task scf energy
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
3 P 1.10000000E+00 1.000000
Summary of "ao basis" -> "" (cartesian)
@ -266,19 +246,19 @@ task scf energy
h 6-31g** 3 5 2s1p
in cosmo_initialize ...
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
solvname_short: unkn
solvname_long: unknown
dielec: 78.0000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
dielectric constant -eps- = 78.00
screen = (eps-1)/(eps ) = 0.98718
surface charge correction = lagrangian
solvent accessible surface
@ -315,11 +295,11 @@ task scf energy
NWChem SCF Module
-----------------
h2o
ao basis = "ao basis"
functions = 25
@ -342,17 +322,15 @@ task scf energy
h 6-31g** 3 5 2s1p
max2e 1296
mem2 54080
Forming initial guess at 2.1s
Forming initial guess at 0.1s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.75081731
Non-variational initial energy
------------------------------
@ -361,9 +339,9 @@ task scf energy
2-e energy = 36.655964
HOMO = -0.474852
LUMO = 0.117559
Starting SCF solution at 2.2s
Starting SCF solution at 0.1s
@ -377,42 +355,54 @@ task scf energy
COSMO gas phase
#quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
Integral file = ./cosmo_h2o_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 96736
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -75.9892268445 8.38D-01 3.47D-01 0.8
2 -76.0214334272 1.75D-01 9.15D-02 1.0
3 -76.0235574624 1.41D-02 7.51D-03 1.2
4 -76.0235721772 1.96D-04 7.59D-05 1.4
5 -76.0235721797 7.16D-06 3.64D-06 1.6
1 -75.9892268445 8.38D-01 3.47D-01 0.3
2 -76.0214334273 1.75D-01 9.15D-02 0.3
3 -76.0235574625 1.41D-02 7.51D-03 0.3
4 -76.0235721772 1.96D-04 7.59D-05 0.4
5 -76.0235721798 7.16D-06 3.64D-06 0.4
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -76.0400465994 1.54D-01 6.86D-02 1.6
2 -76.0426135645 2.90D-02 1.60D-02 1.8
3 -76.0427427664 5.05D-03 2.49D-03 2.1
4 -76.0427453653 7.90D-04 3.91D-04 2.4
5 -76.0427454269 1.23D-04 6.13D-05 2.7
6 -76.0427454284 1.94D-05 9.38D-06 2.9
1 -76.0400455079 1.54D-01 6.86D-02 0.4
2 -76.0426121158 2.90D-02 1.60D-02 0.4
3 -76.0427412902 5.05D-03 2.49D-03 0.4
4 -76.0427438882 7.90D-04 3.91D-04 0.5
5 -76.0427439498 1.23D-04 6.13D-05 0.5
6 -76.0427439513 1.94D-05 9.38D-06 0.5
COSMO solvation results
-----------------------
gas phase energy = -76.0235721797
sol phase energy = -76.0427454284
(electrostatic) solvation energy = 0.0191732487 ( 12.03 kcal/mol)
gas phase energy = -76.0235721798
sol phase energy = -76.0427439513
(electrostatic) solvation energy = 0.0191717715 ( 12.03 kcal/mol)
Final RHF results
------------------
Total SCF energy = -76.042745428434
One-electron energy = -123.585519625103
Two-electron energy = 38.056111968950
Total SCF energy = -76.042743951305
One-electron energy = -123.585495564009
Two-electron energy = 38.056104668153
Nuclear repulsion energy = 9.287466837077
COSMO energy = 0.199195390642
COSMO energy = 0.199180107474
Time for solution = 2.2s
Time for solution = 0.4s
Final eigenvalues
@ -434,122 +424,122 @@ task scf energy
13 1.4120
14 1.7968
15 1.8125
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.352713D+00
MO Center= -8.2D-16, 2.0D-17, 1.1D-01, r^2= 5.0D-01
Vector 2 Occ=2.000000D+00 E=-1.352712D+00
MO Center= 1.9D-16, -3.8D-17, 1.1D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.472002 1 O s 6 0.433840 1 O s
2 0.472002 1 O s 6 0.433839 1 O s
1 -0.212229 1 O s
Vector 3 Occ=2.000000D+00 E=-7.158332D-01
MO Center= -3.0D-16, 2.3D-17, 1.5D-01, r^2= 7.4D-01
Vector 3 Occ=2.000000D+00 E=-7.158327D-01
MO Center= 9.5D-16, -5.1D-18, 1.5D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.511141 1 O px 7 0.295741 1 O px
3 0.511141 1 O px 7 0.295739 1 O px
16 0.234072 2 H s 21 -0.234072 3 H s
Vector 4 Occ=2.000000D+00 E=-5.880384D-01
MO Center= -3.4D-16, 7.4D-18, -1.2D-01, r^2= 6.7D-01
Vector 4 Occ=2.000000D+00 E=-5.880368D-01
MO Center= -6.9D-16, -2.7D-17, -1.2D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.560786 1 O pz 9 0.411264 1 O pz
6 -0.310059 1 O s
Vector 5 Occ=2.000000D+00 E=-5.141592D-01
MO Center= -4.4D-17, -8.2D-17, -2.9D-02, r^2= 6.1D-01
5 0.560786 1 O pz 9 0.411263 1 O pz
6 -0.310061 1 O s
Vector 5 Occ=2.000000D+00 E=-5.141579D-01
MO Center= -6.8D-17, 1.0D-16, -2.9D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.630959 1 O py 8 0.510022 1 O py
Vector 6 Occ=0.000000D+00 E= 2.368405D-01
MO Center= 5.9D-14, 1.4D-17, 7.1D-01, r^2= 2.6D+00
4 0.630959 1 O py 8 0.510021 1 O py
Vector 6 Occ=0.000000D+00 E= 2.368388D-01
MO Center= 9.2D-14, 2.3D-17, 7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.392002 1 O s 17 -1.045533 2 H s
22 -1.045533 3 H s 9 0.500024 1 O pz
5 0.187091 1 O pz
Vector 7 Occ=0.000000D+00 E= 3.321017D-01
MO Center= -4.5D-14, -1.5D-20, 6.9D-01, r^2= 2.8D+00
6 1.392007 1 O s 17 -1.045534 2 H s
22 -1.045534 3 H s 9 0.500025 1 O pz
5 0.187093 1 O pz
Vector 7 Occ=0.000000D+00 E= 3.320998D-01
MO Center= -7.9D-14, -4.0D-19, 6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.422440 2 H s 22 -1.422440 3 H s
7 -0.847991 1 O px 3 -0.324946 1 O px
17 1.422441 2 H s 22 -1.422441 3 H s
7 -0.847992 1 O px 3 -0.324946 1 O px
Vector 8 Occ=0.000000D+00 E= 1.011688D+00
MO Center= -1.7D-15, 2.6D-17, 1.9D-01, r^2= 1.5D+00
MO Center= 2.0D-14, -1.6D-17, 1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.774140 2 H s 21 -0.774140 3 H s
17 -0.551931 2 H s 22 0.551931 3 H s
7 -0.472768 1 O px 12 0.473756 1 O dxz
Vector 9 Occ=0.000000D+00 E= 1.074478D+00
MO Center= 7.2D-15, 4.6D-16, -3.3D-01, r^2= 1.2D+00
17 -0.551934 2 H s 22 0.551934 3 H s
7 -0.472761 1 O px 12 0.473756 1 O dxz
Vector 9 Occ=0.000000D+00 E= 1.074480D+00
MO Center= 1.4D-14, -4.4D-16, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.922917 1 O s 5 0.783538 1 O pz
9 -0.772611 1 O pz 2 -0.471655 1 O s
10 -0.418745 1 O dxx 15 -0.274146 1 O dzz
16 -0.234416 2 H s 21 -0.234416 3 H s
17 0.181118 2 H s 22 0.181118 3 H s
6 0.922866 1 O s 5 0.783534 1 O pz
9 -0.772601 1 O pz 2 -0.471628 1 O s
10 -0.418743 1 O dxx 15 -0.274139 1 O dzz
16 -0.234437 2 H s 21 -0.234437 3 H s
17 0.181140 2 H s 22 0.181140 3 H s
Vector 10 Occ=0.000000D+00 E= 1.122583D+00
MO Center= 2.1D-14, -2.3D-16, 3.1D-01, r^2= 1.6D+00
MO Center= -2.0D-14, 1.6D-16, 3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.347485 1 O s 2 -0.770193 1 O s
16 0.698779 2 H s 21 0.698779 3 H s
17 -0.612168 2 H s 22 -0.612168 3 H s
9 -0.409667 1 O pz 13 -0.376831 1 O dyy
15 -0.205572 1 O dzz
Vector 11 Occ=0.000000D+00 E= 1.147036D+00
MO Center= 2.5D-16, 7.8D-16, -5.4D-02, r^2= 1.1D+00
6 1.347513 1 O s 2 -0.770208 1 O s
16 0.698772 2 H s 21 0.698772 3 H s
17 -0.612161 2 H s 22 -0.612161 3 H s
9 -0.409692 1 O pz 13 -0.376834 1 O dyy
15 -0.205581 1 O dzz
Vector 11 Occ=0.000000D+00 E= 1.147038D+00
MO Center= 2.5D-16, -8.1D-16, -5.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.042924 1 O py 4 0.966835 1 O py
Vector 12 Occ=0.000000D+00 E= 1.284829D+00
MO Center= 2.3D-14, -9.6D-17, 2.8D-02, r^2= 1.6D+00
Vector 12 Occ=0.000000D+00 E= 1.284830D+00
MO Center= 8.4D-15, -1.0D-16, 2.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.778658 1 O px 17 -1.029092 2 H s
22 1.029092 3 H s 3 -0.877218 1 O px
12 0.304936 1 O dxz 18 0.178825 2 H px
7 1.778659 1 O px 17 -1.029088 2 H s
22 1.029088 3 H s 3 -0.877218 1 O px
12 0.304934 1 O dxz 18 0.178825 2 H px
23 0.178825 3 H px
Vector 13 Occ=0.000000D+00 E= 1.411976D+00
MO Center= -5.9D-14, -1.1D-15, 4.7D-01, r^2= 1.4D+00
MO Center= -3.4D-14, 1.0D-15, 4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.569532 1 O s 2 -1.391558 1 O s
9 1.096136 1 O pz 17 -0.808816 2 H s
22 -0.808816 3 H s 10 -0.586864 1 O dxx
5 -0.434937 1 O pz 15 -0.350641 1 O dzz
16 -0.322450 2 H s 21 -0.322450 3 H s
6 3.569534 1 O s 2 -1.391559 1 O s
9 1.096134 1 O pz 17 -0.808815 2 H s
22 -0.808815 3 H s 10 -0.586864 1 O dxx
5 -0.434936 1 O pz 15 -0.350641 1 O dzz
16 -0.322451 2 H s 21 -0.322451 3 H s
Vector 14 Occ=0.000000D+00 E= 1.796830D+00
MO Center= -4.7D-17, -1.8D-16, 1.8D-01, r^2= 7.6D-01
MO Center= 1.3D-15, 1.1D-16, 1.8D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.181045 1 O dxy 19 0.342597 2 H py
24 -0.342597 3 H py
Vector 15 Occ=0.000000D+00 E= 1.812538D+00
MO Center= -8.6D-16, 1.6D-17, 5.3D-02, r^2= 8.1D-01
11 1.181043 1 O dxy 19 0.342598 2 H py
24 -0.342598 3 H py
Vector 15 Occ=0.000000D+00 E= 1.812540D+00
MO Center= 5.4D-16, -4.6D-17, 5.3D-02, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -0.793915 1 O dzz 6 0.788856 1 O s
9 0.441205 1 O pz 13 0.278397 1 O dyy
2 -0.272959 1 O s 20 -0.254518 2 H pz
25 -0.254518 3 H pz 10 0.248902 1 O dxx
16 -0.217575 2 H s 21 -0.217575 3 H s
15 -0.793914 1 O dzz 6 0.788859 1 O s
9 0.441208 1 O pz 13 0.278397 1 O dyy
2 -0.272960 1 O s 20 -0.254519 2 H pz
25 -0.254519 3 H pz 10 0.248901 1 O dxx
16 -0.217576 2 H s 21 -0.217576 3 H s
center of mass
--------------
@ -560,7 +550,7 @@ task scf energy
2.098117097590 0.000000000000 0.000000000000
0.000000000000 6.196445222521 0.000000000000
0.000000000000 0.000000000000 4.098328124931
Mulliken analysis of the total density
--------------------------------------
@ -569,33 +559,36 @@ task scf energy
1 O 8 8.78 2.00 0.88 2.91 0.90 2.06 0.03
2 H 1 0.61 0.47 0.10 0.04
3 H 1 0.61 0.47 0.10 0.04
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 1.018221 0.000000 1.246815
2 2 0 0 -2.857269 0.000000 4.066508
1 1 0 0 -0.000000 0.000000 0.000000
1 0 1 0 -0.000000 0.000000 0.000000
1 0 0 1 1.018208 0.000000 1.246815
2 2 0 0 -2.857282 0.000000 4.066508
2 1 1 0 -0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -5.337293 0.000000 0.000000
2 0 2 0 -5.337291 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -4.146047 0.000000 2.030795
2 0 0 2 -4.146053 0.000000 2.030795
Parallel integral file used 3 records with 0 large values
Task times cpu: 0.5s wall: 0.5s
Task times cpu: 2.3s wall: 2.3s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -609,18 +602,18 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 20 26
maximum number of blocks 21 26
current total bytes 0 0
maximum total bytes 80136 22509640
maximum total K-bytes 81 22510
maximum total M-bytes 1 23
maximum total bytes 1589312 22509608
maximum total K-bytes 1590 22510
maximum total M-bytes 2 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
@ -646,15 +639,15 @@ MA usage statistics:
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
@ -669,4 +662,4 @@ MA usage statistics:
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 3.0s wall: 4.4s
Total times cpu: 0.6s wall: 0.6s

8
QA/tests/cosmo_params/cosmo_params.nw
View file

@ -13,11 +13,11 @@ basis
end
cosmo
dielec 78.0
parameters marat.par
# parameters marat.par
rsolv 0.50
lineq 0
# radius 1.40
# 1.06
# 1.16
radius 1.40
1.06
1.16
end
task dft energy

160
src/ddscf/movecs_rotate.F
View file

@ -119,165 +119,7 @@ c
if (.not. geom_destroy(oldgeom))
$ call errquit('movecs_rotate: cant destroy oldgeom',0, 0)
c
c ----------------------------------------------------------
c calculate the 3x3 rotation matrix which transforms the old
c geometry into the active geometry. Literature reference:
c S. K. Kearsley, "On the Orthogonal Transformation Used for
c Structural Comparisons", Acta Crystallographica Section A,
c 45, 208-210 (1989).
c ----------------------------------------------------------
c
c Find the centroid of the old and active geometries
c and translate it to the origin.
c
xmid = 0.0d0
ymid = 0.0d0
zmid = 0.0d0
norm = 0.0d0
do i = 1, nat
xmid = xmid + dbl_mb(iold+3*(i-1)+0)
ymid = ymid + dbl_mb(iold+3*(i-1)+1)
zmid = zmid + dbl_mb(iold+3*(i-1)+2)
norm = norm + 1.0d0
end do
xmid = xmid / norm
ymid = ymid / norm
zmid = zmid / norm
do i = 1, nat
dbl_mb(iold+3*(i-1)+0) = dbl_mb(iold+3*(i-1)+0) - xmid
dbl_mb(iold+3*(i-1)+1) = dbl_mb(iold+3*(i-1)+1) - ymid
dbl_mb(iold+3*(i-1)+2) = dbl_mb(iold+3*(i-1)+2) - zmid
end do
c
c Repeat for the first structure.
c This centroid position is saved.
c
xmid = 0.0d0
ymid = 0.0d0
zmid = 0.0d0
norm = 0.0d0
do i = 1, nat
xmid = xmid + dbl_mb(iact+3*(i-1)+0)
ymid = ymid + dbl_mb(iact+3*(i-1)+1)
zmid = zmid + dbl_mb(iact+3*(i-1)+2)
norm = norm + 1.0d0
end do
xmid = xmid / norm
ymid = ymid / norm
zmid = zmid / norm
do i = 1, nat
dbl_mb(iact+3*(i-1)+0) = dbl_mb(iact+3*(i-1)+0) - xmid
dbl_mb(iact+3*(i-1)+1) = dbl_mb(iact+3*(i-1)+1) - ymid
dbl_mb(iact+3*(i-1)+2) = dbl_mb(iact+3*(i-1)+2) - zmid
end do
c
c Use the quaternion - based method to achieve the best fit
c superposition of the two sets of coordinates.
c
xxyx = 0.0d0
xxyy = 0.0d0
xxyz = 0.0d0
xyyx = 0.0d0
xyyy = 0.0d0
xyyz = 0.0d0
xzyx = 0.0d0
xzyy = 0.0d0
xzyz = 0.0d0
do i = 1, nat
x1 = dbl_mb(iact+3*(i-1)+0)
y1 = dbl_mb(iact+3*(i-1)+1)
z1 = dbl_mb(iact+3*(i-1)+2)
x2 = dbl_mb(iold+3*(i-1)+0)
y2 = dbl_mb(iold+3*(i-1)+1)
z2 = dbl_mb(iold+3*(i-1)+2)
xxyx = xxyx + x1*x2
xxyy = xxyy + y1*x2
xxyz = xxyz + z1*x2
xyyx = xyyx + x1*y2
xyyy = xyyy + y1*y2
xyyz = xyyz + z1*y2
xzyx = xzyx + x1*z2
xzyy = xzyy + y1*z2
xzyz = xzyz + z1*z2
end do
c(1,1) = xxyx + xyyy + xzyz
c(1,2) = xzyy - xyyz
c(2,2) = xxyx - xyyy - xzyz
c(1,3) = xxyz - xzyx
c(2,3) = xxyy + xyyx
c(3,3) = xyyy - xzyz - xxyx
c(1,4) = xyyx - xxyy
c(2,4) = xzyx + xxyz
c(3,4) = xyyz + xzyy
c(4,4) = xzyz - xxyx - xyyy
c(2,1) = c(1,2)
c(3,1) = c(1,3)
c(3,2) = c(2,3)
c(4,1) = c(1,4)
c(4,2) = c(2,4)
c(4,3) = c(3,4)
c
c diagonalize the quadratic form matrix
c
call dcopy(16,c,1,v,1)
call util_jacobi (4,v,4,d)
c
q(1) = v(1,4)
q(2) = v(2,4)
q(3) = v(3,4)
q(4) = v(4,4)
c
c Assemble the rotation matrix that superimposes the molecules.
c
rot(1,1) = q(1)*q(1) + q(2)*q(2) - q(3)*q(3) - q(4)*q(4)
rot(1,2) = 2.0d0 * (q(2) * q(3) - q(1) * q(4))
rot(1,3) = 2.0d0 * (q(2) * q(4) + q(1) * q(3))
rot(2,1) = 2.0d0 * (q(3) * q(2) + q(1) * q(4))
rot(2,2) = q(1)*q(1) - q(2)*q(2) + q(3)*q(3) - q(4)*q(4)
rot(2,3) = 2.0d0 * (q(3) * q(4) - q(1) * q(2))
rot(3,1) = 2.0d0 * (q(4) * q(2) - q(1) * q(3))
rot(3,2) = 2.0d0 * (q(4) * q(3) + q(1) * q(2))
rot(3,3) = q(1)*q(1) - q(2)*q(2) - q(3)*q(3) + q(4)*q(4)
c
if (oprint_info) then
call util_print_centered(luout,'Rotation matrix',15,.true.)
do i = 1,3
write(luout,4) rot(1,i), rot(2,i), rot(3,i)
enddo
write(luout,*)
call util_flush(luout)
endif
4 format(3F12.6)
c
c print out the rotated coordinates for debugging purposes
c
do i = 1, nat
x2 = dbl_mb(iold+3*(i-1)+0)
y2 = dbl_mb(iold+3*(i-1)+1)
z2 = dbl_mb(iold+3*(i-1)+2)
xrott = x2*rot(1,1) + y2*rot(2,1) + z2*rot(3,1)
yrott = x2*rot(1,2) + y2*rot(2,2) + z2*rot(3,2)
zrott = x2*rot(1,3) + y2*rot(2,3) + z2*rot(3,3)
x2 = xrott + xmid
y2 = yrott + ymid
z2 = zrott + zmid
x2 = x2 * cau2ang
y2 = y2 * cau2ang
z2 = z2 * cau2ang
if (ga_nodeid().eq.0) then
write(6,4) x2,y2,z2
endif
end do
c
call ga_sync()
c
c calculate the determinant of the rotation matrix
c
det = rot(1,1)*(rot(2,2)*rot(3,3)-rot(3,2)*rot(2,3))
& -rot(1,2)*(rot(2,1)*rot(3,3)-rot(2,3)*rot(3,1))
& +rot(1,3)*(rot(2,1)*rot(3,2)-rot(2,2)*rot(3,1))
c
if (ga_nodeid().eq.0) write(6,*)'det(rot) ',det
call geom_findrot(nat,dbl_mb(iold),dbl_mb(iact),rot)
c
if (.not. ma_pop_stack(lold))
& call errquit('movecs_rotate:cant pop stack',0,0)

2
src/esp/esp_out.F
View file

@ -21,7 +21,7 @@ c
integer i,j,k
integer fn
character*16 Atag
character*80 name,espfilename
character*256 name,espfilename
real*8 coord(3)
c
if(me.eq.0) then

207
src/geom/geom_getsym.F
View file

@ -166,3 +166,210 @@ c
return
end
C> @}
subroutine geom_findrot(nat,oldx,newx,rot)
implicit none
#include "global.fh"
#include "util.fh"
#include "util_params.fh"
#include "stdio.fh"
integer nat
double precision oldx(3,*)
double precision newx(3,*)
double precision rot(3,3) ! [out]
c
double precision c(4,4),v(4,4),q(4),d(4)
double precision xmid,ymid,zmid,norm,det
integer i
double precision xxyx, xxyy, xxyz,
* xyyx, xyyy, xyyz, xzyx, xzyy, xzyz
double precision x1,y1,z1,x2,y2,z2
double precision xrott,yrott,zrott
logical oprint, oprint_info
c
oprint = util_print('mo guess', print_default)
oprint_info = (ga_nodeid() .eq. 0 .and. oprint)
c
c ----------------------------------------------------------
c calculate the 3x3 rotation matrix which transforms the old
c geometry into the active geometry. Literature reference:
c S. K. Kearsley, "On the Orthogonal Transformation Used for
c Structural Comparisons", Acta Crystallographica Section A,
c 45, 208-210 (1989).
c ----------------------------------------------------------
c
c Find the centroid of the old and active geometries
c and translate it to the origin.
c
xmid = 0.0d0
ymid = 0.0d0
zmid = 0.0d0
norm = 0.0d0
do i = 1, nat
xmid = xmid + oldx(1,i)
ymid = ymid + oldx(2,i)
zmid = zmid + oldx(3,i)
norm = norm + 1.0d0
end do
xmid = xmid / norm
ymid = ymid / norm
zmid = zmid / norm
do i = 1, nat
oldx(1,i) = oldx(1,i) - xmid
oldx(2,i) = oldx(2,i) - ymid
oldx(3,i) = oldx(3,i) - zmid
end do
c
c Repeat for the first structure.
c This centroid position is saved.
c
xmid = 0.0d0
ymid = 0.0d0
zmid = 0.0d0
norm = 0.0d0
do i = 1, nat
xmid = xmid + newx(1,i)
ymid = ymid + newx(2,i)
zmid = zmid + newx(3,i)
norm = norm + 1.0d0
end do
xmid = xmid / norm
ymid = ymid / norm
zmid = zmid / norm
do i = 1, nat
newx(1,i) = newx(1,i) - xmid
newx(2,i) = newx(2,i) - ymid
newx(3,i) = newx(3,i) - zmid
end do
c
c Use the quaternion - based method to achieve the best fit
c superposition of the two sets of coordinates.
c
xxyx = 0.0d0
xxyy = 0.0d0
xxyz = 0.0d0
xyyx = 0.0d0
xyyy = 0.0d0
xyyz = 0.0d0
xzyx = 0.0d0
xzyy = 0.0d0
xzyz = 0.0d0
do i = 1, nat
x1 = newx(1,i)
y1 = newx(2,i)
z1 = newx(3,i)
x2 = oldx(1,i)
y2 = oldx(2,i)
z2 = oldx(3,i)
xxyx = xxyx + x1*x2
xxyy = xxyy + y1*x2
xxyz = xxyz + z1*x2
xyyx = xyyx + x1*y2
xyyy = xyyy + y1*y2
xyyz = xyyz + z1*y2
xzyx = xzyx + x1*z2
xzyy = xzyy + y1*z2
xzyz = xzyz + z1*z2
end do
c(1,1) = xxyx + xyyy + xzyz
c(1,2) = xzyy - xyyz
c(2,2) = xxyx - xyyy - xzyz
c(1,3) = xxyz - xzyx
c(2,3) = xxyy + xyyx
c(3,3) = xyyy - xzyz - xxyx
c(1,4) = xyyx - xxyy
c(2,4) = xzyx + xxyz
c(3,4) = xyyz + xzyy
c(4,4) = xzyz - xxyx - xyyy
c(2,1) = c(1,2)
c(3,1) = c(1,3)
c(3,2) = c(2,3)
c(4,1) = c(1,4)
c(4,2) = c(2,4)
c(4,3) = c(3,4)
c
c diagonalize the quadratic form matrix
c
call dcopy(16,c,1,v,1)
call util_jacobi (4,v,4,d)
c
q(1) = v(1,4)
q(2) = v(2,4)
q(3) = v(3,4)
q(4) = v(4,4)
c
c Assemble the rotation matrix that superimposes the molecules.
c
rot(1,1) = q(1)*q(1) + q(2)*q(2) - q(3)*q(3) - q(4)*q(4)
rot(1,2) = 2.0d0 * (q(2) * q(3) - q(1) * q(4))
rot(1,3) = 2.0d0 * (q(2) * q(4) + q(1) * q(3))
rot(2,1) = 2.0d0 * (q(3) * q(2) + q(1) * q(4))
rot(2,2) = q(1)*q(1) - q(2)*q(2) + q(3)*q(3) - q(4)*q(4)
rot(2,3) = 2.0d0 * (q(3) * q(4) - q(1) * q(2))
rot(3,1) = 2.0d0 * (q(4) * q(2) - q(1) * q(3))
rot(3,2) = 2.0d0 * (q(4) * q(3) + q(1) * q(2))
rot(3,3) = q(1)*q(1) - q(2)*q(2) - q(3)*q(3) + q(4)*q(4)
c
if (oprint_info) then
call util_print_centered(luout,'Rotation matrix',15,.true.)
do i = 1,3
write(luout,4) rot(1,i), rot(2,i), rot(3,i)
enddo
write(luout,*)
call util_flush(luout)
endif
4 format(3F12.6)
c
c print out the rotated coordinates for debugging purposes
c
do i = 1, nat
x2 = oldx(1,i)
y2 = oldx(2,i)
z2 = oldx(3,i)
xrott = x2*rot(1,1) + y2*rot(2,1) + z2*rot(3,1)
yrott = x2*rot(1,2) + y2*rot(2,2) + z2*rot(3,2)
zrott = x2*rot(1,3) + y2*rot(2,3) + z2*rot(3,3)
x2 = xrott + xmid
y2 = yrott + ymid
z2 = zrott + zmid
x2 = x2 * cau2ang
y2 = y2 * cau2ang
z2 = z2 * cau2ang
if (ga_nodeid().eq.0) then
write(6,4) x2,y2,z2
endif
end do
c
c call ga_sync()
c
c calculate the determinant of the rotation matrix
c
det = rot(1,1)*(rot(2,2)*rot(3,3)-rot(3,2)*rot(2,3))
& -rot(1,2)*(rot(2,1)*rot(3,3)-rot(2,3)*rot(3,1))
& +rot(1,3)*(rot(2,1)*rot(3,2)-rot(2,2)*rot(3,1))
c
if (ga_nodeid().eq.0) write(6,*)'det(rot) ',det
return
end
subroutine geom_m3inv(r,rinv)
implicit none
double precision, intent(in) :: r(3,3)
double precision, intent(out) :: rinv(3,3)
c
double precision detinv
c
detinv = 1/(r(1,1)*r(2,2)*r(3,3) - r(1,1)*r(2,3)*r(3,2) -
* r(1,2)*r(2,1)*r(3,3) + r(1,2)*r(2,3)*r(3,1) +
* r(1,3)*r(2,1)*r(3,2) - r(1,3)*r(2,2)*r(3,1))
rinv(1,1) = detinv * (r(2,2)*r(3,3) - r(2,3)*r(3,2))
rinv(2,1) = -detinv * (r(2,1)*r(3,3) - r(2,3)*r(3,1))
rinv(3,1) = detinv * (r(2,1)*r(3,2) - r(2,2)*r(3,1))
rinv(1,2) = -detinv * (r(1,2)*r(3,3) - r(1,3)*r(3,2))
rinv(2,2) = detinv * (r(1,1)*r(3,3) - r(1,3)*r(3,1))
rinv(3,2) = -detinv * (r(1,1)*r(3,2) - r(1,2)*r(3,1))
rinv(1,3) = detinv * (r(1,2)*r(2,3) - r(1,3)*r(2,2))
rinv(2,3) = -detinv * (r(1,1)*r(2,3) - r(1,3)*r(2,1))
rinv(3,3) = detinv * (r(1,1)*r(2,2) - r(1,2)*r(2,1))
return
end

23
src/geom/geom_input.F
View file

@ -32,6 +32,7 @@ c
logical ozmatrix
logical oautoz
logical oautosym
logical store_symrot
logical ocenter
logical found_cart
logical ofinite, oatomfinite
@ -92,8 +93,10 @@ c
logical found_ang2au_conv
logical found_au2ang_conv
double precision ang2au, au2ang
double precision rot(3,3),rot_inv(3,3)
integer istart,iend,irate
integer atn, isys, fcent
integer l_xyzold,k_xyzold
character*16 format, nucmodel
logical geom_zmtmak
external geom_zmtmak
@ -122,7 +125,7 @@ c
c
c geometry [<name>] [units <units>] [print] [noprint] [bqbq] \
c [angstrom_to_au <real>] [au_to_angstrom <real>] \
c [(no)autoz] [nucleus <model>]
c [(no)autoz] [nucleus <model>] [store_symrot]
c
c subdirectives
c
@ -161,6 +164,7 @@ c
ecce_periodic = .false.
sysset = .false.
symset = .false.
store_symrot = .false.
c
call dfill(3*max_center, 0.0d0, velocities, 1)
c
@ -257,6 +261,8 @@ c ------ Store ofinite to be used by HFine finite calc ---FA-03-21-11-- START
$ call errquit('geo ofinite: rtdb_put failed',555, RTDB_ERR)
c ------ Store ofinite to be used by HFine finite calc ---FA-03-21-11-- END
end if
else if (inp_compare(.false.,'store_symrot',field)) then
store_symrot = .true.
else
if (name .ne. ' ') call errquit
$ ('geom_input: geometry [<name>] [units <units>]', 0,
@ -654,10 +660,25 @@ c
write(luout,*)
endif
c
if(store_symrot) then
if(.not. ma_push_get(mt_dbl,3*ncenter,'xyzold',
L l_xyzold,k_xyzold)) call
$ errquit('geom_input: ma error', ncenter, MA_ERR)
call
D dcopy(ncenter*3, coords, 1, dbl_mb(k_xyzold), 1)
endif
call geom_getsym0(rtdb,geom,oautosym,
, ncenter,isys,
, name,tags,
, threquiv,scale,coords,charge,velocities,atomct)
if(store_symrot) then
call geom_findrot(ncenter,dbl_mb(k_xyzold),coords,rot)
call geom_m3inv(rot,rot_inv)
if (.not. rtdb_put(rtdb, 'geom:symrot', MT_DBL, 9, rot_inv))
E call errquit("geom_input: symrot",0,0)
if (.not. ma_pop_stack(l_xyzold))
& call errquit('geom_input:cant pop stack',0,0)
endif
endif ! End of else clause for if(oadjust)
c

27
src/gradients/grad_force.F
View file

@ -168,14 +168,17 @@ c
integer ifocc
logical oskel, omp2, odft, ocdfit, status,frac_occ
double precision xfac(numfunc), jfac, kfac
double precision rot(3,3),xrot,yrot,zrot
c
logical has_frac_occ
external has_frac_occ
c
double precision fol(3),f1,f2,f3
logical lcdft ! Qin
integer ipop
logical out1
logical zerof
logical have_symrot
c
cc AJL/Begin/SPIN ECPs
integer ecp_channels
@ -233,7 +236,9 @@ c
do_cosmo_smd = .false.
endif
endif
c sym rot matrix
have_symrot=rtdb_get(rtdb, 'geom:symrot', MT_DBL, 9, rot)
C get SCF MO vectors for density
odft = .false.
@ -1234,8 +1239,26 @@ C default: print the total forces
do 30, i=1, nat
if (.not. geom_cent_get(geom, i, tag, crd, q)) call errquit
$ ('gradients: geometry corrupt?',0, GEOM_ERR)
if(have_symrot) then
xrot = crd(1)*rot(1,1) + crd(2)*rot(2,1) + crd(3)*rot(3,1)
yrot = crd(1)*rot(1,2) + crd(2)*rot(2,2) + crd(3)*rot(3,2)
zrot = crd(1)*rot(1,3) + crd(2)*rot(2,3) + crd(3)*rot(3,3)
crd(1)=xrot
crd(2)=yrot
crd(3)=zrot
fol(1)=dbl_mb(k_force+3*(i-1))
fol(2)=dbl_mb(k_force+3*(i-1)+1)
fol(3)=dbl_mb(k_force+3*(i-1)+2)
f1 = fol(1)*rot(1,1) + fol(2)*rot(2,1) + fol(3)*rot(3,1)
f2 = fol(1)*rot(1,2) + fol(2)*rot(2,2) + fol(3)*rot(3,2)
f3 = fol(1)*rot(1,3) + fol(2)*rot(2,3) + fol(3)*rot(3,3)
else
f1=dbl_mb(k_force+3*(i-1))
f2=dbl_mb(k_force+3*(i-1)+1)
f3=dbl_mb(k_force+3*(i-1)+2)
endif
write(luout,2000) i, tag,(crd(j),j=1,3),
$ (dbl_mb(k_force+3*(i-1)+j),j=0,2)
$ f1,f2,f3
30 continue
write(luout,*)
1000 format(/,/,25X,A,' ENERGY GRADIENTS',/,/,4X,'atom',15X,

14
src/nwdft/scf_dft/dft_densm.F
View file

@ -138,7 +138,6 @@ c
nocinit=1
endif
endif
new_ntotel=rhfuhf*(anoc(1)+anoc(2))
c
c initialize ef
c
@ -156,11 +155,14 @@ c
call dft_zero(2,nbf,nmo,anoc(2),efermi(2),evals(nbf+1),
. ssmear,toll,.true.)
nmo(2)=nmo(1)
else
cold call dft_zero(ipol,nbf,nmo,ntotel,efermi(1),evals,ssmear,
call dft_zero(ipol,nbf,nmo,new_ntotel,
E efermi(1),evals,ssmear,
. toll,spinset)
else
if(fon) then
new_ntotel=rhfuhf*(anoc(1)+anoc(2))
else
new_ntotel=ntotel
endif
call dft_zero(ipol,nbf,nmo,new_ntotel,efermi(1),
E evals, ssmear,toll,.false.)
efermi(2)=efermi(1)
endif
else

32
src/property/hnd_efgmap.F
View file

@ -132,21 +132,26 @@ c
efgxy = dbl_mb(k_efgs+3+6*(iat-1))/3.0d0
efgxz = dbl_mb(k_efgs+4+6*(iat-1))/3.0d0
efgyz = dbl_mb(k_efgs+5+6*(iat-1))/3.0d0
do 210 i = 1,nat
do i = 1,nat
if(i.ne.iat) then
xn = dbl_mb(k_xyzpt +3*(i-1)) - xp
yn = dbl_mb(k_xyzpt+1+3*(i-1)) - yp
zn = dbl_mb(k_xyzpt+2+3*(i-1)) - zp
zan = dbl_mb(k_zanpt+i-1)
rr = sqrt(xn*xn + yn*yn + zn*zn)
if (rr.lt.1.0d-3) go to 210
rr5=rr*rr*rr*rr*rr
efgxx = efgxx - zan*xn*xn/rr5
efgyy = efgyy - zan*yn*yn/rr5
efgzz = efgzz - zan*zn*zn/rr5
efgxy = efgxy - zan*xn*yn/rr5
efgxz = efgxz - zan*xn*zn/rr5
efgyz = efgyz - zan*yn*zn/rr5
210 continue
if (rr.lt.1d-3) then
write(luout,9993) xp,yp,zp,i,rr
else
rr5=rr*rr*rr*rr*rr
efgxx = efgxx - zan*xn*xn/rr5
efgyy = efgyy - zan*yn*yn/rr5
efgzz = efgzz - zan*zn*zn/rr5
efgxy = efgxy - zan*xn*yn/rr5
efgxz = efgxz - zan*xn*zn/rr5
efgyz = efgyz - zan*yn*zn/rr5
endif
endif
enddo
c
c ----- form -efc- contribution -----
c from cosmo point charges !!!!
@ -158,7 +163,7 @@ c
zn = dbl_mb(k_efcc+3*(i-1)+2) - zp
rr = sqrt(xn*xn + yn*yn + zn*zn)
if (rr.lt.1.0d-3) then
if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i
if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i,rr
else
rr5=rr*rr*rr*rr*rr
efgxx = efgxx - dbl_mb(k_efcz+i-1)*xn*xn/rr5
@ -180,7 +185,7 @@ c ----------------------------------
zn = dbl_mb(i_cbq+3*(i-1)+2) - zp
rr = sqrt(xn*xn + yn*yn + zn*zn)
if (rr.lt.1.0d-3) then
write(luout,9993) xp,yp,zp,i
write(luout,9993) xp,yp,zp,i,rr
else
rr5=rr*rr*rr*rr*rr
efgxx = efgxx - dbl_mb(i_qbq+i-1)*xn*xn/rr5
@ -303,7 +308,8 @@ c
9994 format(' 1 a.u. = 0.324123 10**(16) esu/cm**3 ',
1 ' ( or statvolts/cm**2 )',' = 0.97174 10**(22) v/m**2 ',/)
9993 format(' --- Warning - electric field gradient at ',
1 3f10.5,' . contribution from -efc- ',i3,' ignored')
1 3f10.5,' . contribution from -efc- ',i3,' ignored for rr=',
1 1f10.5)
9992 format(1x,'Principal components (a.u.) and orientation ',
1 /,' of principal axis w.r.t. absolute frame',
2 22x,'Asymmetry parameter eta',/,1x,86(1h-))

130
src/solvation/cosmo_initialize.F
View file

@ -168,7 +168,7 @@ c --------------------------
> nmap*16*ma_sizeof(mt_byte,1,mt_byte),0)
call ga_sync()
if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad))
if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1)))
$ call errquit('cosmo_initialize: rtdb put crad ',914,
& rtdb_err)
c
@ -252,7 +252,8 @@ c
& errquit('cosmo_init,ma_pop_stack of l_tag failed',911, MA_ERR)
c
do_cosmo_model = DO_COSMO_YK
dielec =78.4d+00 ! default water dielectric
if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec))
D dielec =78.4d+00 ! default water dielectric
cosmo_screen = COSMO_SCREEN_ST
cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations
minbem =2
@ -273,32 +274,32 @@ c MN solvation models -->
c
c reset some defaults if do_cosmo_smd is true
c
do_cosmo_smd = .false.
sola = -1.d0
solb = -1.d0
solc = -1.d0
solg = -1.d0
solh = -1.d0
soln = -1.d0
if (dielec.eq.78.4d+00) then
solvname_short = 'h2o'
solvname_long = 'water'
sola = 0.82d0
solb = 0.35d0
solc = 0.d0
solg = 103.62d0
solh = 0.d0
soln = 1.333d0
dielecinf = soln*soln ! n**2 (refractive index squarred)
end if
status =
$ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)
c
if(.not. rtdb_get(rtdb,
O 'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd))
D do_cosmo_smd=.false.
if (do_cosmo_smd) then
minbem =3
maxbem =4
ificos =0
end if
minbem =3
maxbem =4
ificos =0
if (dielec.eq.78.4d+00) then
solvname_short = 'h2o'
solvname_long = 'water'
sola = 0.82d0
solb = 0.35d0
solc = 0.d0
solg = 103.62d0
solh = 0.d0
soln = 1.333d0
dielecinf = soln*soln ! n**2 (refractive index squared)
else
sola = -1.d0
solb = -1.d0
solc = -1.d0
solg = -1.d0
solh = -1.d0
soln = -1.d0
end if
endif
c
status = rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo)
status = rtdb_get(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv)
@ -320,7 +321,10 @@ c
status = rtdb_get(rtdb,'cosmo:zeta',mt_dbl,1,zeta)
status = rtdb_get(rtdb,'cosmo:gamma_s',mt_dbl,1,gammas)
status = rtdb_get(rtdb,'cosmo:sw_tol',mt_dbl,1,swtol)
status = rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)
if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short))
c solvname_short='unkn'
if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long))
$ solvname_long='unknown'
status = rtdb_get(rtdb,'cosmo:iangleb',mt_int,1,iangleb)
status = rtdb_get(rtdb,'cosmo:fibonacci',mt_int,1,fibonacci)
status = rtdb_get(rtdb,'cosmo:thomson',mt_int,1,thomson)
@ -341,37 +345,50 @@ c
c if set by the user
c
status = rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)
status = status.and.
S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf)
status = status.and.
S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola)
status = status.and.
S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb)
status = status.and.
S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc)
status = status.and.
S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg)
status = status.and.
S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh)
status = status.and.
S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln)
status = status.and.
S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)
if(.not.status) then
if(odbug.and.me.eq.0)
& write(luout,*) "calling solv_data"
if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names
& dielec,dielecinf, ! slow and fast components
& sola,solb,solc,solg,solh,soln,icds)) then
call errquit('solv_data failure',0,0)
if(do_cosmo_smd) then
status = status.or.
S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf)
status = status.or.
S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola)
status = status.or.
S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb)
status = status.or.
S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc)
status = status.or.
S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg)
status = status.or.
S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh)
status = status.or.
S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln)
#if 1
if(rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)) then
status=.true.
endif
#endif
endif
c status = status.or.
c S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)
if (solvname_short.eq.'unkn') then
solvname_long='unknown'
else
if(.not.status) then
if(odbug.and.me.eq.0)
& write(luout,*) "calling solv_data for solv:",
S solvname_short,'@',solvname_long,'@'
if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names
& dielec,dielecinf, ! slow and fast components
& sola,solb,solc,solg,solh,soln,icds)) then
call errquit('solv_data failure',0,0)
endif
endif
endif
c
c set sola,solb,solc,solg,solh,soln,icds parameters (either from
c solv_data or user-defined)
c
if (.not. rtdb_put(rtdb,'cosmo:dielec',mt_dbl,1,dielec))
$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
if(do_cosmo_smd) then
if (.not. rtdb_put(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf))
$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
if (.not. rtdb_put(rtdb,'cosmo:sola',mt_dbl,1,sola))
@ -387,7 +404,10 @@ c
if (.not. rtdb_put(rtdb,'cosmo:soln',mt_dbl,1,soln))
$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds))
$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
if (.not.rtdb_cput(rtdb,'cosmo:solvname_long',1,solvname_long))
$ call errquit('cosmo_initialize:rtdb_cput failed',0, RTDB_ERR)
endif
c
if (me.eq.0) then
c write(luout,'(A)') " after solv_data"
@ -401,8 +421,8 @@ c write(luout,'(A)') " after solv_data"
if (dielecinf.lt.zero) call errquit
$ ('cosmo_initialize: illegal/undefined value for dielecinf',0,0)
write(luout,'(A,F8.4)') " dielec: ",dielec
write(luout,'(A,F8.4)') " dielecinf: ",dielecinf
if (do_cosmo_smd) then
write(luout,'(A,F8.4)') " dielecinf: ",dielecinf
if (icds.eq.1) then
write(luout,'(A)') " aqueous SMD model solvent descriptors"
write(luout,'(A,F8.4)') " dielec: ",dielec
@ -433,7 +453,7 @@ c write(luout,'(A)') " after solv_data"
T then
icds = 2
else
write(luout,'(A,I1)') " icds: ",icds
write(luout,'(a,i1)') " icds: ",icds
call errquit
$ ('cosmo_initialize: illegal value for icds',0,0)
endif

16
src/solvation/hnd_coschg.F
View file

@ -593,13 +593,19 @@ c
c
oprint_energies = util_print("cosmo_energies",print_never)
oprint_energies = oprint_energies.and.(ga_nodeid().eq.0)
c
wgsrf_cosmo_vem = zero
wstar_cosmo_vem = zero
tolw = 0.00001d0
iter_cosmo_vem = 0
dvem1=(dielecinf-one)*dielec/dielecinf/(dielec-one)
dvem2=(dielec-dielecinf)/dielecinf/(dielec-one)
if(dielecinf.ne.0d0) then
dvem1=(dielecinf-1d0)*dielec/dielecinf/(dielec-1d0)
dvem2=(dielec-dielecinf)/dielecinf/(dielec-1d0)
else
dvem1=0d0
dvem2=0d0
endif
c
if (.not. rtdb_get
$ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem))
@ -1263,8 +1269,10 @@ c calculated in tddft_grad_compute_g.F.
c
c calculate noneq charges from current ES charges and saved GS charges
c
if (do_cosmo_vem.eq.2) dvem1=one
if (do_cosmo_vem.eq.2) dvem2=zero
if (do_cosmo_vem.eq.2) then
dvem1=1d0
dvem2=0d0
endif
espolgsrf = zero
espolin = zero
espoldyn = zero

8
src/solvation/solv_data.F
View file

@ -17,8 +17,12 @@ c
c
c get the solvent data
c
write(6,*)' SSSSSSSSSSSSSSS'
if (solvname_short.eq.'h2o') solvname_long='water' ! default
if (solvname_short.eq.'unkn') then
solvname_long='unknown' ! default
solv_data=.false.
return
endif
eps=0d0
epsinf=0d0
call DATSOLMN(solvname_short,solvname_long,
@ -36,8 +40,6 @@ c
if (solvname_short.ne.'h2o'.and.solvname_long.ne.'water')
& icds = 2
c
write(6,*) ' icds ',icds
write(6,*) solvname_short, solvname_long
return
end
c