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edoapra 2023-01-16 10:45:55 -08:00
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2 changed files with 284 additions and 280 deletions
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7
QA/tests/ch5n_nbo/ch5n_nbo.nw
View file

@ -19,7 +19,12 @@ geometry
H .566733 1.075185 -.889981
H -.423217 -1.094815 .824662
H -.423217 -1.094815 -.824662
symmetry c1
# symmetry c1
end
scf
sym off
adapt off
end
task SCF energy

557
QA/tests/ch5n_nbo/ch5n_nbo.out
View file

@ -1,5 +1,4 @@
argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/ch5n_nbo/ch5n_nbo.nw
NWChem w/ OpenMP: maximum threads = 1
argument 1 = /home/edo/nwchem/nwchem.oct/QA/tests/ch5n_nbo/ch5n_nbo.nw
@ -25,7 +24,12 @@ geometry
H .566733 1.075185 -.889981
H -.423217 -1.094815 .824662
H -.423217 -1.094815 -.824662
symmetry c1
# symmetry c1
end
scf
sym off
adapt off
end
task SCF energy
@ -81,21 +85,21 @@ task scf property
Job information
---------------
hostname = WE40672
program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
date = Thu Dec 15 15:55:45 2022
hostname = durian
program = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem
date = Mon Jan 16 10:44:52 2023
compiled = Thu_Dec_15_11:12:09_2022
source = /Users/edo/nwchem/nwchem-edoapra-master
compiled = Tue_Dec_13_14:54:27_2022
source = /home/edo/nwchem/nwchem.oct
nwchem branch = 7.2.0
nwchem revision = nwchem_on_git-4232-g9621f8a386
nwchem revision = nwchem_on_git-2075-g1766b18b9d
ga revision = 5.8.1
use scalapack = T
input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/ch5n_nbo/ch5n_nbo.nw
input = /home/edo/nwchem/nwchem.oct/QA/tests/ch5n_nbo/ch5n_nbo.nw
prefix = methylamine.
data base = ./methylamine.db
status = startup
nproc = 1
nproc = 2
time left = -1s
@ -103,10 +107,10 @@ task scf property
Memory information
------------------
heap = 9830396 doubles = 75.0 Mbytes
stack = 9830401 doubles = 75.0 Mbytes
global = 19660800 doubles = 150.0 Mbytes (distinct from heap & stack)
total = 39321597 doubles = 300.0 Mbytes
heap = 15291727 doubles = 116.7 Mbytes
stack = 15291729 doubles = 116.7 Mbytes
global = 8738133 doubles = 66.7 Mbytes (distinct from heap & stack)
total = 39321589 doubles = 300.0 Mbytes
verify = yes
hardfail = no
@ -188,15 +192,13 @@ task scf property
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
CS symmetry detected
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000
no constraints, skipping 0.000000000000000
Geometry "geometry" -> ""
@ -206,13 +208,15 @@ task scf property
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.05290211 0.71185194 0.00000000
2 N 7.0000 0.05290211 -0.75814806 0.00000000
3 H 1.0000 -0.97475989 1.07518494 0.00000000
4 H 1.0000 0.56673311 1.07518494 0.88998100
5 H 1.0000 0.56673311 1.07518494 -0.88998100
6 H 1.0000 -0.42321689 -1.09481506 0.82466200
7 H 1.0000 -0.42321689 -1.09481506 -0.82466200
1 C 6.0000 0.01267989 -0.71370235 0.00000000
2 N 7.0000 0.09556644 0.75395899 0.00000000
3 H 1.0000 -1.03383386 -1.01851217 0.00000000
4 H 1.0000 max2e 81
mem2 88087
0.50520674 -1.10542989 0.88998100
5 H 1.0000 0.50520674 -1.10542989 -0.88998100
6 H 1.0000 -0.36081199 1.11693655 0.82466200
7 H 1.0000 -0.36081199 1.11693655 -0.82466200
Atomic Mass
-----------
@ -230,6 +234,18 @@ task scf property
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Cs
Group number 2
Group order 2
No. of unique centers 5
Symmetry unique atoms
1 2 3 4 6
Z-matrix (autoz)
@ -254,25 +270,25 @@ task scf property
13 Bend 3 1 5 109.47125
14 Bend 4 1 5 109.47122
15 Bend 6 2 7 109.47120
16 Torsion 3 1 2 6 -59.99999
17 Torsion 3 1 2 7 59.99999
18 Torsion 4 1 2 6 60.00002
19 Torsion 4 1 2 7 -180.00000
20 Torsion 5 1 2 6 180.00000
21 Torsion 5 1 2 7 -60.00002
16 Torsion 3 1 2 6 59.99999
17 Torsion 3 1 2 7 -59.99999
18 Torsion 4 1 2 6 -60.00002
19 Torsion 4 1 2 7 180.00000
20 Torsion 5 1 2 6 -180.00000
21 Torsion 5 1 2 7 60.00002
XYZ format geometry
-------------------
7
geometry
C 0.05290211 0.71185194 0.00000000
N 0.05290211 -0.75814806 0.00000000
H -0.97475989 1.07518494 0.00000000
H 0.56673311 1.07518494 0.88998100
H 0.56673311 1.07518494 -0.88998100
H -0.42321689 -1.09481506 0.82466200
H -0.42321689 -1.09481506 -0.82466200
C 0.01267989 -0.71370235 0.00000000
N 0.09556644 0.75395899 0.00000000
H -1.03383386 -1.01851217 0.00000000
H 0.50520674 -1.10542989 0.88998100
H 0.50520674 -1.10542989 -0.88998100
H -0.36081199 1.11693655 0.82466200
H -0.36081199 1.11693655 -0.82466200
==============================================================================
internuclear distances
@ -341,8 +357,10 @@ task scf property
H 3-21g 2 2 2s
max2e 81
mem2 88087
Forming initial guess at 0.1s
Forming initial guess at 0.2s
Superposition of Atomic Density Guess
@ -360,7 +378,7 @@ task scf property
LUMO = 0.165748
Starting SCF solution at 0.1s
Starting SCF solution at 0.2s
@ -373,32 +391,23 @@ task scf property
----------------------------------------------
Integral file = ./methylamine.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 5 Max. records in file = 117219
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0%
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -94.6569803630 5.76D-01 1.61D-01 0.2
2 -94.6769427089 2.08D-01 9.60D-02 0.2
3 -94.6794323073 7.27D-03 4.02D-03 0.2
4 -94.6794449266 4.80D-05 1.69D-05 0.2
1 -94.6569799525 5.76D-01 1.61D-01 0.2
2 -94.6769419325 2.08D-01 9.60D-02 0.3
3 -94.6794315872 7.27D-03 4.02D-03 0.5
4 -94.6794442105 4.80D-05 1.69D-05 0.8
Final RHF results
------------------
Total SCF energy = -94.679444926574
One-electron energy = -210.716788537227
Two-electron energy = 73.987179573716
Total SCF energy = -94.679444210479
One-electron energy = -210.716791871595
Two-electron energy = 73.987183624179
Nuclear repulsion energy = 42.050164036937
Time for solution = 0.0s
Time for solution = 0.7s
Final eigenvalues
@ -429,169 +438,171 @@ task scf property
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.118262D+01
MO Center= 5.3D-02, 7.1D-01, -1.0D-17, r^2= 2.8D-02
MO Center= 1.3D-02, -7.1D-01, -1.6D-18, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987262 1 C s
Vector 3 Occ=2.000000D+00 E=-1.163995D+00
MO Center= -9.1D-02, -4.6D-01, 2.5D-16, r^2= 9.2D-01
MO Center= -6.5D-02, 4.6D-01, 5.9D-16, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.597567 2 N s 6 0.208631 1 C s
15 0.597567 2 N s 6 0.208632 1 C s
10 -0.198832 2 N s 11 0.176693 2 N s
Vector 4 Occ=2.000000D+00 E=-8.920205D-01
MO Center= -6.2D-04, 4.5D-01, 2.5D-15, r^2= 1.7D+00
Vector 4 Occ=2.000000D+00 E=-8.920202D-01
MO Center= -2.6D-02, -4.5D-01, 2.1D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.573814 1 C s 15 -0.334534 2 N s
1 -0.180647 1 C s 2 0.174168 1 C s
6 0.573813 1 C s 15 -0.334534 2 N s
1 -0.180646 1 C s 2 0.174168 1 C s
Vector 5 Occ=2.000000D+00 E=-6.589713D-01
MO Center= -3.1D-02, -4.0D-01, -1.8D-15, r^2= 1.6D+00
Vector 5 Occ=2.000000D+00 E=-6.589709D-01
MO Center= -8.3D-03, 4.0D-01, -8.1D-18, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.323151 2 N pz 18 0.278358 2 N pz
5 0.203085 1 C pz 25 0.187028 6 H s
27 -0.187028 7 H s 9 0.172893 1 C pz
Vector 6 Occ=2.000000D+00 E=-5.928089D-01
MO Center= -2.0D-01, 4.5D-01, 1.0D-15, r^2= 1.5D+00
Vector 6 Occ=2.000000D+00 E=-5.928086D-01
MO Center= -2.2D-01, -4.4D-01, 1.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.312415 1 C px 7 0.242701 1 C px
19 -0.234275 3 H s 20 -0.215917 3 H s
12 0.192309 2 N px 16 0.189106 2 N px
3 0.319344 1 C px 7 0.246967 1 C px
19 -0.234274 3 H s 20 -0.215917 3 H s
12 0.185946 2 N px 16 0.183340 2 N px
Vector 7 Occ=2.000000D+00 E=-5.492397D-01
MO Center= 9.9D-02, 7.8D-02, 1.2D-15, r^2= 1.7D+00
Vector 7 Occ=2.000000D+00 E=-5.492395D-01
MO Center= 9.4D-02, -8.3D-02, -3.0D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.318200 2 N py 13 -0.316324 2 N py
4 0.295967 1 C py 8 0.209280 1 C py
3 0.165730 1 C px 7 0.155348 1 C px
17 -0.319281 2 N py 13 -0.317659 2 N py
4 0.304842 1 C py 8 0.217707 1 C py
Vector 8 Occ=2.000000D+00 E=-5.170761D-01
MO Center= 1.7D-01, 3.8D-01, -7.4D-15, r^2= 2.0D+00
Vector 8 Occ=2.000000D+00 E=-5.170762D-01
MO Center= 1.5D-01, -3.9D-01, 1.5D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.325108 1 C pz 9 0.275670 1 C pz
14 -0.205748 2 N pz 18 -0.205258 2 N pz
14 -0.205748 2 N pz 18 -0.205257 2 N pz
21 0.201916 4 H s 23 -0.201916 5 H s
22 0.194878 4 H s 24 -0.194878 5 H s
22 0.194877 4 H s 24 -0.194877 5 H s
Vector 9 Occ=2.000000D+00 E=-3.687332D-01
MO Center= 1.1D-01, -5.2D-01, -1.6D-15, r^2= 1.4D+00
Vector 9 Occ=2.000000D+00 E=-3.687330D-01
MO Center= 1.4D-01, 5.1D-01, -5.9D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.543111 2 N px 12 0.412271 2 N px
16 0.553776 2 N px 12 0.419754 2 N px
15 0.262843 2 N s 20 0.210201 3 H s
17 -0.204476 2 N py
17 0.173527 2 N py
Vector 10 Occ=0.000000D+00 E= 2.663259D-01
MO Center= -3.6D-01, -2.3D-01, -1.6D-13, r^2= 3.7D+00
Vector 10 Occ=0.000000D+00 E= 2.663262D-01
MO Center= -3.4D-01, 2.5D-01, 1.8D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.174257 1 C s 15 1.178751 2 N s
26 -0.743071 6 H s 28 -0.743071 7 H s
20 -0.735769 3 H s 8 0.581692 1 C py
6 1.174255 1 C s 15 1.178750 2 N s
26 -0.743073 6 H s 28 -0.743073 7 H s
20 -0.735768 3 H s 8 -0.577179 1 C py
22 -0.572895 4 H s 24 -0.572895 5 H s
16 -0.324419 2 N px
16 -0.315756 2 N px 17 0.162546 2 N py
Vector 11 Occ=0.000000D+00 E= 3.293294D-01
MO Center= 5.1D-02, 4.3D-01, -8.9D-13, r^2= 4.3D+00
Vector 11 Occ=0.000000D+00 E= 3.293298D-01
MO Center= 2.7D-02, -4.3D-01, 7.4D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.025202 1 C s 15 -1.039044 2 N s
6 2.025203 1 C s 15 -1.039044 2 N s
22 -1.042909 4 H s 24 -1.042909 5 H s
20 -0.708399 3 H s 26 0.607271 6 H s
28 0.607271 7 H s 16 0.233517 2 N px
8 0.198996 1 C py 7 0.174492 1 C px
20 -0.708402 3 H s 26 0.607270 6 H s
28 0.607270 7 H s 16 0.236634 2 N px
8 -0.208516 1 C py 7 0.162993 1 C px
Vector 12 Occ=0.000000D+00 E= 3.359293D-01
MO Center= 2.6D-01, 3.7D-01, 7.6D-13, r^2= 3.9D+00
Vector 12 Occ=0.000000D+00 E= 3.359297D-01
MO Center= 2.4D-01, -3.9D-01, -3.1D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.231542 4 H s 24 1.231542 5 H s
9 1.165735 1 C pz 26 -0.711953 6 H s
28 0.711953 7 H s 18 0.408873 2 N pz
22 -1.231543 4 H s 24 1.231543 5 H s
9 1.165735 1 C pz 26 -0.711954 6 H s
28 0.711954 7 H s 18 0.408872 2 N pz
5 0.253926 1 C pz
Vector 13 Occ=0.000000D+00 E= 3.570776D-01
MO Center= -5.2D-01, 1.0D+00, -5.0D-15, r^2= 2.6D+00
Vector 13 Occ=0.000000D+00 E= 3.570777D-01
MO Center= -5.8D-01, -9.8D-01, -2.2D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.779083 3 H s 7 1.442406 1 C px
20 1.779084 3 H s 7 1.433511 1 C px
22 -0.775480 4 H s 24 -0.775480 5 H s
3 0.308293 1 C px 16 -0.279779 2 N px
6 -0.266421 1 C s 15 0.245126 2 N s
3 0.307298 1 C px 16 -0.284786 2 N px
6 -0.266419 1 C s 15 0.245125 2 N s
8 -0.198210 1 C py
Vector 14 Occ=0.000000D+00 E= 3.821130D-01
MO Center= -2.1D-01, -4.3D-01, 2.2D-13, r^2= 3.7D+00
Vector 14 Occ=0.000000D+00 E= 3.821131D-01
MO Center= -1.9D-01, 4.4D-01, -3.7D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.058717 6 H s 28 -1.058717 7 H s
26 1.058718 6 H s 28 -1.058718 7 H s
18 -0.955791 2 N pz 9 0.903276 1 C pz
22 -0.852884 4 H s 24 0.852884 5 H s
14 -0.261729 2 N pz
Vector 15 Occ=0.000000D+00 E= 4.500272D-01
MO Center= 2.0D-02, 2.6D-01, 5.6D-14, r^2= 2.5D+00
Vector 15 Occ=0.000000D+00 E= 4.500279D-01
MO Center= 5.5D-03, -2.6D-01, -5.6D-17, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.467766 1 C py 17 1.185692 2 N py
6 -0.952929 1 C s 15 0.655986 2 N s
26 0.513205 6 H s 28 0.513205 7 H s
13 0.304274 2 N py 16 0.263857 2 N px
4 0.207184 1 C py 20 -0.196480 3 H s
8 1.457901 1 C py 17 1.198682 2 N py
6 0.952927 1 C s 15 -0.655987 2 N s
26 -0.513206 6 H s 28 -0.513206 7 H s
13 0.308116 2 N py 7 0.216126 1 C px
4 0.206107 1 C py 16 -0.196580 2 N px
Vector 16 Occ=0.000000D+00 E= 9.475520D-01
MO Center= -4.5D-02, 4.9D-01, 9.0D-15, r^2= 2.1D+00
Vector 16 Occ=0.000000D+00 E= 9.475548D-01
MO Center= -7.2D-02, -4.8D-01, 1.3D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.191358 1 C pz 5 -0.669222 1 C pz
21 -0.530543 4 H s 23 0.530543 5 H s
25 -0.316789 6 H s 27 0.316789 7 H s
9 1.191373 1 C pz 5 -0.669229 1 C pz
21 -0.530542 4 H s 23 0.530542 5 H s
25 -0.316782 6 H s 27 0.316782 7 H s
Vector 17 Occ=0.000000D+00 E= 9.778717D-01
MO Center= 1.4D-01, 6.4D-01, -4.0D-15, r^2= 1.9D+00
Vector 17 Occ=0.000000D+00 E= 9.778731D-01
MO Center= 1.0D-01, -6.4D-01, 1.7D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.205749 1 C px 19 0.645240 3 H s
3 -0.616987 1 C px 8 -0.602107 1 C py
4 0.482270 1 C py 15 -0.290392 2 N s
21 -0.182480 4 H s 23 -0.182480 5 H s
25 0.174582 6 H s 27 0.174582 7 H s
7 1.237781 1 C px 3 -0.643199 1 C px
19 0.645234 3 H s 8 0.533175 1 C py
4 -0.446725 1 C py 15 -0.290395 2 N s
21 -0.182479 4 H s 23 -0.182479 5 H s
25 0.174575 6 H s 27 0.174575 7 H s
Vector 18 Occ=0.000000D+00 E= 9.873206D-01
MO Center= 7.5D-02, 7.9D-01, -2.8D-15, r^2= 1.5D+00
Vector 18 Occ=0.000000D+00 E= 9.873209D-01
MO Center= 3.1D-02, -7.9D-01, 4.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.113164 1 C py 4 -0.924767 1 C py
7 0.747221 1 C px 3 -0.371456 1 C px
15 0.319233 2 N s 21 -0.309582 4 H s
23 -0.309582 5 H s
8 1.153521 1 C py 4 -0.944235 1 C py
7 -0.683281 1 C px max2e 81
mem2 88087
3 0.318729 1 C px
15 -0.319231 2 N s 21 0.309584 4 H s
23 0.309584 5 H s
Vector 19 Occ=0.000000D+00 E= 1.259216D+00
MO Center= 4.8D-02, 3.0D-02, -4.4D-13, r^2= 2.7D+00
Vector 19 Occ=0.000000D+00 E= 1.259218D+00
MO Center= 4.7D-02, -3.2D-02, -2.3D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.512396 1 C pz 22 -0.945070 4 H s
24 0.945070 5 H s 5 -0.815081 1 C pz
25 0.672602 6 H s 27 -0.672602 7 H s
18 -0.661802 2 N pz 26 -0.459385 6 H s
28 0.459385 7 H s 21 0.305529 4 H s
9 1.512384 1 C pz 22 -0.945063 4 H s
24 0.945063 5 H s 5 -0.815072 1 C pz
25 0.672610 6 H s 27 -0.672610 7 H s
18 -0.661805 2 N pz 26 -0.459388 6 H s
28 0.459388 7 H s 21 0.305528 4 H s
center of mass
--------------
x = 0.04154841 y = -0.06271122 z = 0.00000000
x = 0.04501831 y = 0.06026873 z = 0.00000000
moments of inertia (a.u.)
------------------
82.041366847001 -3.638323981209 0.000000000000
-3.638323981209 17.823512633679 0.000000000000
82.246842122762 0.000000000000 0.000000000000
0.000000000000 17.618037357918 0.000000000000
0.000000000000 0.000000000000 78.671997791295
Mulliken analysis of the total density
@ -614,22 +625,19 @@ task scf property
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 18.000000
1 1 0 0 -0.639214 0.000000 -0.000000
1 0 1 0 0.237259 0.000000 0.000000
1 1 0 0 -0.651578 0.000000 -0.000000
1 0 1 0 -0.200840 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
2 2 0 0 -10.994111 0.000000 7.096194
2 1 1 0 1.787392 0.000000 3.722922
2 1 0 1 -0.000000 0.000000 0.000000
2 0 2 0 -10.586845 0.000000 46.171099
2 2 0 0 -11.194057 0.000000 6.801256
2 1 1 0 -1.753103 0.000000 -1.499500
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -10.386892 0.000000 46.466037
2 0 1 1 -0.000000 0.000000 0.000000
2 0 0 2 -9.210448 0.000000 10.514167
2 0 0 2 -9.210443 0.000000 10.514167
Parallel integral file used 2 records with 0 large values
Task times cpu: 0.1s wall: 0.1s
Task times cpu: 0.8s wall: 0.8s
NWChem Input Module
@ -638,10 +646,10 @@ task scf property
NWChem Property Module
----------------------
Methylamine...rhf/3-21g//Pople-Gordon standard geometry
NWChem SCF Module
-----------------
@ -672,8 +680,10 @@ task scf property
H 3-21g 2 2 2s
max2e 81
mem2 88087
Forming initial guess at 0.2s
Forming initial guess at 1.0s
Loading old vectors from job with title :
@ -681,7 +691,7 @@ task scf property
Methylamine...rhf/3-21g//Pople-Gordon standard geometry
Starting SCF solution at 0.2s
Starting SCF solution at 1.0s
@ -694,29 +704,20 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry
----------------------------------------------
Integral file = ./methylamine.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 5 Max. records in file = 117219
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0%
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -94.6794449408 4.80D-05 1.57D-05 0.2
1 -94.6794442105 4.80D-05 1.58D-05 1.0
Final RHF results
------------------
Total SCF energy = -94.679444940758
One-electron energy = -210.716788537227
Two-electron energy = 73.987179559532
Total SCF energy = -94.679444210479
One-electron energy = -210.716791871595
Two-electron energy = 73.987183624179
Nuclear repulsion energy = 42.050164036937
Time for solution = 0.0s
Time for solution = 0.1s
Final eigenvalues
@ -747,169 +748,169 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.118262D+01
MO Center= 5.3D-02, 7.1D-01, -8.9D-18, r^2= 2.8D-02
MO Center= 1.3D-02, -7.1D-01, -1.8D-18, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987262 1 C s
Vector 3 Occ=2.000000D+00 E=-1.163995D+00
MO Center= -9.1D-02, -4.6D-01, 3.3D-16, r^2= 9.2D-01
MO Center= -6.5D-02, 4.6D-01, -2.3D-16, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.597567 2 N s 6 0.208631 1 C s
15 0.597567 2 N s 6 0.208632 1 C s
10 -0.198832 2 N s 11 0.176693 2 N s
Vector 4 Occ=2.000000D+00 E=-8.920205D-01
MO Center= -6.2D-04, 4.5D-01, 3.4D-15, r^2= 1.7D+00
Vector 4 Occ=2.000000D+00 E=-8.920202D-01
MO Center= -2.6D-02, -4.5D-01, 1.1D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.573814 1 C s 15 -0.334534 2 N s
1 -0.180647 1 C s 2 0.174168 1 C s
6 0.573813 1 C s 15 -0.334534 2 N s
1 -0.180646 1 C s 2 0.174168 1 C s
Vector 5 Occ=2.000000D+00 E=-6.589714D-01
MO Center= -3.1D-02, -4.0D-01, -2.1D-15, r^2= 1.6D+00
Vector 5 Occ=2.000000D+00 E=-6.589709D-01
MO Center= -8.3D-03, 4.0D-01, -4.9D-18, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.323151 2 N pz 18 0.278358 2 N pz
5 0.203085 1 C pz 25 0.187028 6 H s
27 -0.187028 7 H s 9 0.172893 1 C pz
Vector 6 Occ=2.000000D+00 E=-5.928089D-01
MO Center= -2.0D-01, 4.5D-01, 1.1D-15, r^2= 1.5D+00
Vector 6 Occ=2.000000D+00 E=-5.928086D-01
MO Center= -2.2D-01, -4.4D-01, 5.8D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.312415 1 C px 7 0.242701 1 C px
19 -0.234275 3 H s 20 -0.215917 3 H s
12 0.192309 2 N px 16 0.189106 2 N px
3 0.319344 1 C px 7 0.246967 1 C px
19 -0.234274 3 H s 20 -0.215917 3 H s
12 0.185946 2 N px 16 0.183340 2 N px
Vector 7 Occ=2.000000D+00 E=-5.492397D-01
MO Center= 9.9D-02, 7.8D-02, -7.2D-16, r^2= 1.7D+00
Vector 7 Occ=2.000000D+00 E=-5.492395D-01
MO Center= 9.4D-02, -8.3D-02, 2.8D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.318200 2 N py 13 -0.316324 2 N py
4 0.295967 1 C py 8 0.209280 1 C py
3 0.165730 1 C px 7 0.155348 1 C px
17 -0.319281 2 N py 13 -0.317659 2 N py
4 0.304842 1 C py 8 0.217707 1 C py
Vector 8 Occ=2.000000D+00 E=-5.170761D-01
MO Center= 1.7D-01, 3.8D-01, -6.2D-15, r^2= 2.0D+00
Vector 8 Occ=2.000000D+00 E=-5.170762D-01
MO Center= 1.5D-01, -3.9D-01, -3.7D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.325108 1 C pz 9 0.275670 1 C pz
14 -0.205748 2 N pz 18 -0.205258 2 N pz
14 -0.205748 2 N pz 18 -0.205257 2 N pz
21 0.201916 4 H s 23 -0.201916 5 H s
22 0.194878 4 H s 24 -0.194878 5 H s
22 0.194877 4 H s 24 -0.194877 5 H s
Vector 9 Occ=2.000000D+00 E=-3.687332D-01
MO Center= 1.1D-01, -5.2D-01, -1.4D-15, r^2= 1.4D+00
Vector 9 Occ=2.000000D+00 E=-3.687330D-01
MO Center= 1.4D-01, 5.1D-01, -5.5D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.543111 2 N px 12 0.412271 2 N px
16 0.553776 2 N px 12 0.419754 2 N px
15 0.262843 2 N s 20 0.210201 3 H s
17 -0.204476 2 N py
17 0.173527 2 N py
Vector 10 Occ=0.000000D+00 E= 2.663259D-01
MO Center= -3.6D-01, -2.3D-01, -9.7D-14, r^2= 3.7D+00
Vector 10 Occ=0.000000D+00 E= 2.663262D-01
MO Center= -3.4D-01, 2.5D-01, 1.3D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.174257 1 C s 15 1.178751 2 N s
26 -0.743071 6 H s 28 -0.743071 7 H s
20 -0.735769 3 H s 8 0.581692 1 C py
6 1.174255 1 C s 15 1.178750 2 N s
26 -0.743073 6 H s 28 -0.743073 7 H s
20 -0.735768 3 H s 8 -0.577179 1 C py
22 -0.572895 4 H s 24 -0.572895 5 H s
16 -0.324419 2 N px
16 -0.315756 2 N px 17 0.162546 2 N py
Vector 11 Occ=0.000000D+00 E= 3.293294D-01
MO Center= 5.1D-02, 4.3D-01, -1.1D-12, r^2= 4.3D+00
Vector 11 Occ=0.000000D+00 E= 3.293298D-01
MO Center= 2.7D-02, -4.3D-01, 4.3D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.025202 1 C s 15 -1.039044 2 N s
6 2.025203 1 C s 15 -1.039044 2 N s
22 -1.042909 4 H s 24 -1.042909 5 H s
20 -0.708399 3 H s 26 0.607271 6 H s
28 0.607271 7 H s 16 0.233517 2 N px
8 0.198996 1 C py 7 0.174492 1 C px
20 -0.708402 3 H s 26 0.607270 6 H s
28 0.607270 7 H s 16 0.236634 2 N px
8 -0.208516 1 C py 7 0.162993 1 C px
Vector 12 Occ=0.000000D+00 E= 3.359293D-01
MO Center= 2.6D-01, 3.7D-01, 9.5D-13, r^2= 3.9D+00
Vector 12 Occ=0.000000D+00 E= 3.359297D-01
MO Center= 2.4D-01, -3.9D-01, 1.2D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.231542 4 H s 24 1.231542 5 H s
9 1.165735 1 C pz 26 -0.711953 6 H s
28 0.711953 7 H s 18 0.408873 2 N pz
22 -1.231543 4 H s 24 1.231543 5 H s
9 1.165735 1 C pz 26 -0.711954 6 H s
28 0.711954 7 H s 18 0.408872 2 N pz
5 0.253926 1 C pz
Vector 13 Occ=0.000000D+00 E= 3.570776D-01
MO Center= -5.2D-01, 1.0D+00, 4.6D-14, r^2= 2.6D+00
Vector 13 Occ=0.000000D+00 E= 3.570777D-01
MO Center= -5.8D-01, -9.8D-01, -3.0D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.779083 3 H s 7 1.442407 1 C px
20 1.779084 3 H s 7 1.433511 1 C px
22 -0.775480 4 H s 24 -0.775480 5 H s
3 0.308293 1 C px 16 -0.279779 2 N px
6 -0.266421 1 C s 15 0.245126 2 N s
3 0.307298 1 C px 16 -0.284786 2 N px
6 -0.266419 1 C s 15 0.245125 2 N s
8 -0.198210 1 C py
Vector 14 Occ=0.000000D+00 E= 3.821130D-01
MO Center= -2.1D-01, -4.3D-01, 1.1D-13, r^2= 3.7D+00
Vector 14 Occ=0.000000D+00 E= 3.821131D-01
MO Center= -1.9D-01, 4.4D-01, -3.7D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.058717 6 H s 28 -1.058717 7 H s
26 1.058718 6 H s 28 -1.058718 7 H s
18 -0.955791 2 N pz 9 0.903276 1 C pz
22 -0.852884 4 H s 24 0.852884 5 H s
14 -0.261729 2 N pz
Vector 15 Occ=0.000000D+00 E= 4.500272D-01
MO Center= 2.0D-02, 2.6D-01, 3.9D-14, r^2= 2.5D+00
Vector 15 Occ=0.000000D+00 E= 4.500279D-01
MO Center= 5.5D-03, -2.6D-01, 5.7D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.467766 1 C py 17 1.185692 2 N py
6 -0.952929 1 C s 15 0.655986 2 N s
26 0.513205 6 H s 28 0.513205 7 H s
13 0.304274 2 N py 16 0.263857 2 N px
4 0.207184 1 C py 20 -0.196480 3 H s
8 1.457901 1 C py 17 1.198682 2 N py
6 0.952927 1 C s 15 -0.655987 2 N s
26 -0.513206 6 H s 28 -0.513206 7 H s
13 0.308116 2 N py 7 0.216126 1 C px
4 0.206107 1 C py 16 -0.196580 2 N px
Vector 16 Occ=0.000000D+00 E= 9.475520D-01
MO Center= -4.5D-02, 4.9D-01, 4.3D-15, r^2= 2.1D+00
Vector 16 Occ=0.000000D+00 E= 9.475548D-01
MO Center= -7.2D-02, -4.8D-01, -6.3D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.191358 1 C pz 5 -0.669222 1 C pz
21 -0.530543 4 H s 23 0.530543 5 H s
25 -0.316789 6 H s 27 0.316789 7 H s
9 1.191373 1 C pz 5 -0.669229 1 C pz
21 -0.530542 4 H s 23 0.530542 5 H s
25 -0.316782 6 H s 27 0.316782 7 H s
Vector 17 Occ=0.000000D+00 E= 9.778717D-01
MO Center= 1.4D-01, 6.4D-01, -2.2D-15, r^2= 1.9D+00
Vector 17 Occ=0.000000D+00 E= 9.778731D-01
MO Center= 1.0D-01, -6.4D-01, 4.1D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.205750 1 C px 19 0.645240 3 H s
3 -0.616987 1 C px 8 -0.602106 1 C py
4 0.482269 1 C py 15 -0.290391 2 N s
21 -0.182480 4 H s 23 -0.182480 5 H s
25 0.174582 6 H s 27 0.174582 7 H s
7 1.237781 1 C px 3 -0.643199 1 C px
19 0.645234 3 H s 8 0.533175 1 C py
4 -0.446725 1 C py 15 -0.290395 2 N s
21 -0.182479 4 H s 23 -0.182479 5 H s
25 0.174575 6 H s 27 0.174575 7 H s
Vector 18 Occ=0.000000D+00 E= 9.873206D-01
MO Center= 7.5D-02, 7.9D-01, -3.8D-15, r^2= 1.5D+00
Vector 18 Occ=0.000000D+00 E= 9.873209D-01
MO Center= 3.1D-02, -7.9D-01, 4.3D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.113165 1 C py 4 -0.924767 1 C py
7 0.747220 1 C px 3 -0.371455 1 C px
15 0.319233 2 N s 21 -0.309582 4 H s
23 -0.309582 5 H s
8 1.153521 1 C py 4 -0.944235 1 C py
7 -0.683281 1 C px 3 0.318729 1 C px
15 -0.319231 2 N s 21 0.309584 4 H s
23 0.309584 5 H s
Vector 19 Occ=0.000000D+00 E= 1.259216D+00
MO Center= 4.8D-02, 3.0D-02, -4.4D-14, r^2= 2.7D+00
Vector 19 Occ=0.000000D+00 E= 1.259218D+00
MO Center= 4.7D-02, -3.2D-02, -3.4D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.512396 1 C pz 22 -0.945070 4 H s
24 0.945070 5 H s 5 -0.815081 1 C pz
25 0.672602 6 H s 27 -0.672602 7 H s
18 -0.661801 2 N pz 26 -0.459384 6 H s
28 0.459384 7 H s 21 0.305529 4 H s
9 1.512384 1 C pz 22 -0.945063 4 H s
24 0.945063 5 H s 5 -0.815072 1 C pz
25 0.672610 6 H s 27 -0.672610 7 H s
18 -0.661805 2 N pz 26 -0.459388 6 H s
28 0.459388 7 H s 21 0.305528 4 H s
center of mass
--------------
x = 0.04154841 y = -0.06271122 z = 0.00000000
x = 0.04501831 y = 0.06026873 z = 0.00000000
moments of inertia (a.u.)
------------------
82.041366847001 -3.638323981209 0.000000000000
-3.638323981209 17.823512633679 0.000000000000
82.246842122762 0.000000000000 0.000000000000
0.000000000000 17.618037357918 0.000000000000
0.000000000000 0.000000000000 78.671997791295
Mulliken analysis of the total density
@ -932,25 +933,23 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 18.000000
1 1 0 0 -0.639214 0.000000 -0.000000
1 0 1 0 0.237259 0.000000 0.000000
1 1 0 0 -0.651578 0.000000 -0.000000
1 0 1 0 -0.200840 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
2 2 0 0 -10.994111 0.000000 7.096194
2 1 1 0 1.787392 0.000000 3.722922
2 1 0 1 -0.000000 0.000000 0.000000
2 0 2 0 -10.586845 0.000000 46.171099
2 2 0 0 -11.194057 0.000000 6.801256
2 1 1 0 -1.753103 0.000000 -1.499500
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -10.386892 0.000000 46.466037
2 0 1 1 -0.000000 0.000000 0.000000
2 0 0 2 -9.210448 0.000000 10.514167
2 0 0 2 -9.210443 0.000000 10.514167
Parallel integral file used 2 records with 0 large values
Input for gennbo program written to file ./methylamine.gen.
Reading MOs from: ./methylamine.movecs
Reading MOs from:
./methylamine.movecs
Task times cpu: 0.0s wall: 0.0s
Task times cpu: 0.2s wall: 0.2s
NWChem Input Module
@ -972,9 +971,9 @@ MA usage statistics:
current number of blocks 0 0
maximum number of blocks 17 15
current total bytes 0 0
maximum total bytes 2633672 22509800
maximum total K-bytes 2634 22510
maximum total M-bytes 3 23
maximum total bytes 80152 22509800
maximum total K-bytes 81 22510
maximum total M-bytes 1 23
CITATION
@ -1030,4 +1029,4 @@ 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: 0.3s wall: 0.3s
Total times cpu: 1.0s wall: 1.1s