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-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.2.1 release
Git: Rev {HEAD} 406f4de
R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
(doi: 10.1021/acs.jctc.7b00174)
Additional Contributions by
P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, and R. A. Shaw
-----------------------------------------------------------------------
Psi4 started on: Friday, 21 August 2020 02:19PM
Process ID: 3807775
Host: homesvr
PSIDATADIR: /home/minsikcho/anaconda3/envs/p4env/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
molecule nh3 {
0 1
N -0.00549 0.48287 0.00676
H 1.01184 0.42544 -0.00355
H -0.31709 -0.18070 0.71452
H -0.31709 0.10664 -0.88751
}
set {
basis sto-3g
print_basis true
print_mos true
cubeprop_tasks ['density']
cubic_grid_spacing [0.1, 0.1, 0.1]
}
scf_e, scf_wfn = energy('scf', return_wfn=True)
cubeprop(scf_wfn)
--------------------------------------------------------------------------
*** tstart() called on homesvr
*** at Fri Aug 21 14:19:43 2020
=> Loading Basis Set <=
Name: STO-3G
Role: ORBITAL
Keyword: BASIS
atoms 1 entry N line 71 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/sto-3g.gbs
atoms 2-4 entry H line 19 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/sto-3g.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -0.023329100779 0.064946563944 0.011650048500 14.003074004780
H 0.994000899221 0.007516563944 0.001340048500 1.007825032070
H -0.334929100779 -0.598623436056 0.719410048500 1.007825032070
H -0.334929100779 -0.311283436056 -0.882619951500 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 9.79444 B = 9.79437 C = 6.31418 [cm^-1]
Rotational constants: A = 293629.97961 B = 293627.91359 C = 189294.45721 [MHz]
Nuclear repulsion = 11.880920575195335
Charge = 0
Multiplicity = 1
Electrons = 10
Nalpha = 5
Nbeta = 5
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-06
Density threshold = 1.00e-06
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: STO-3G
Blend: STO-3G
Number of shells: 6
Number of basis function: 8
Number of Cartesian functions: 8
Spherical Harmonics?: true
Max angular momentum: 1
=> Loading Basis Set <=
Name: (STO-3G AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry N line 263 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs
atoms 2-4 entry H line 23 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs
-AO BASIS SET INFORMATION:
Name = STO-3G
Blend = STO-3G
Total number of shells = 6
Number of primitives = 18
Number of AO = 8
Number of SO = 8
Maximum AM = 1
Spherical Harmonics = TRUE
-Contraction Scheme:
Atom Type All Primitives // Shells:
------ ------ --------------------------
1 N 6s 3p // 2s 1p
2 H 3s // 1s
3 H 3s // 1s
4 H 3s // 1s
==> AO Basis Functions <==
[ STO-3G ]
spherical
****
N 1
S 3 1.00
99.10616900 0.15432897
18.05231200 0.53532814
4.88566020 0.44463454
S 3 1.00
3.78045590 -0.09996723
0.87849660 0.39951283
0.28571440 0.70011547
P 3 1.00
3.78045590 0.15591627
0.87849660 0.60768372
0.28571440 0.39195739
****
H 2
S 3 1.00
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
****
H 3
S 3 1.00
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
****
H 4
S 3 1.00
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
****
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 8 8 0 0 0 0
-------------------------------------------------------
Total 8 8 5 5 5 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 0.000 [GiB]; user supplied 0.366 [GiB]. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory (MB): 375
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (STO-3G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 43
Number of basis function: 131
Number of Cartesian functions: 153
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 2.7130018170E-01.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -55.10834802799928 -5.51083e+01 1.92005e-01
@DF-RHF iter 1: -55.44051061266097 -3.32163e-01 1.81275e-02
@DF-RHF iter 2: -55.45426573009847 -1.37551e-02 3.28345e-03 DIIS
@DF-RHF iter 3: -55.45484762073199 -5.81891e-04 9.15774e-04 DIIS
@DF-RHF iter 4: -55.45493411207474 -8.64913e-05 1.13101e-04 DIIS
@DF-RHF iter 5: -55.45493522714182 -1.11507e-06 6.51024e-06 DIIS
@DF-RHF iter 6: -55.45493522999830 -2.85647e-09 7.53596e-08 DIIS
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -15.307148 2A -1.088780 3A -0.569111
4A -0.569106 5A -0.353939
Virtual:
6A 0.634612 7A 0.721164 8A 0.721174
Final Occupation by Irrep:
A
DOCC [ 5 ]
Energy converged.
@DF-RHF Final Energy: -55.45493522999830
=> Energetics <=
Nuclear Repulsion Energy = 11.8809205751953346
One-Electron Energy = -98.8955420617616028
Two-Electron Energy = 31.5596862565679679
Total Energy = -55.4549352299982985
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: 0.3039 Y: -0.8462 Z: -0.1518
Electronic Dipole Moment: [e a0]
X: -0.0662 Y: 0.1841 Z: 0.0330
Dipole Moment: [e a0]
X: 0.2378 Y: -0.6620 Z: -0.1187 Total: 0.7134
Dipole Moment: [D]
X: 0.6044 Y: -1.6826 Z: -0.3018 Total: 1.8132
==> Molecular Orbitals <==
1 2 3 4 5
1 N1 s0 0.9933974 0.2193384 0.0000005 -0.0000004 0.0909245
2 N1 s0 0.0318151 -0.7369381 -0.0000034 0.0000016 -0.4571226
3 N1 p0 -0.0008391 0.0228881 0.4526756 0.3696183 -0.1475570
4 N1 p+1 0.0016805 -0.0458375 -0.3269463 0.4531453 0.2955048
5 N1 p-1 -0.0046785 0.1276159 -0.1986325 0.0964737 -0.8226776
6 H2 s0 -0.0066184 -0.1597382 -0.2910689 0.4034148 0.1270498
7 H3 s0 -0.0066186 -0.1597419 0.4948988 0.0503645 0.1270487
8 H4 s0 -0.0066185 -0.1597388 -0.2038352 -0.4537800 0.1270486
Ene -15.3071485 -1.0887801 -0.5691108 -0.5691059 -0.3539390
Sym A A A A A
Occ 2 2 2 2 2
6 7 8
1 N1 s0 0.1837139 0.0000021 -0.0000092
2 N1 s0 -1.2503363 -0.0000146 0.0000682
3 N1 p0 0.0965598 0.6084402 0.8351319
4 N1 p+1 -0.1933402 0.8318016 -0.5330589
5 N1 p-1 0.5381456 0.1896575 -0.3412962
6 H2 s0 0.7117132 -0.8337214 0.5342685
7 H3 s0 0.7116420 -0.0458456 -0.9892248
8 H4 s0 0.7116906 0.8795921 0.4548487
Ene 0.6346120 0.7211636 0.7211738
Sym A A A
Occ 0 0 0
*** tstop() called on homesvr at Fri Aug 21 14:19:43 2020
Module time:
user time = 0.45 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.45 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
==> One Electron Grid Properties (v2.0) <==
==> CubicScalarGrid <==
Filepath = .
Total Points = 1126496
XYZ Blocking = 10
X Points = 107
Y Points = 94
Z Points = 112
X Spacing = 1.000E-01
Y Spacing = 1.000E-01
Z Spacing = 1.000E-01
X Minimum = -4.677E+00
Y Minimum = -5.154E+00
Z Minimum = -5.704E+00
X Maximum = 5.923E+00
Y Maximum = 4.146E+00
Z Maximum = 5.396E+00
Basis Set: STO-3G
Blend: STO-3G
Number of shells: 6
Number of basis function: 8
Number of Cartesian functions: 8
Spherical Harmonics?: true
Max angular momentum: 1
Psi4 stopped on: Friday, 21 August 2020 02:19PM
Psi4 wall time for execution: 0:00:02.44
*** Psi4 exiting successfully. Buy a developer a beer!
|
