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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: Wednesday, 15 July 2020 06:09PM
Process ID: 971060
Host: homesvr
PSIDATADIR: /home/minsikcho/anaconda3/envs/p4env/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
molecule hf {
0 1
F
H 1 0.91
}
set {
basis sto-3g
print_basis true
print_mos true
}
scf_e, scf_wfn = energy('scf', return_wfn=True)
--------------------------------------------------------------------------
*** tstart() called on homesvr
*** at Wed Jul 15 18:09:35 2020
=> Loading Basis Set <=
Name: STO-3G
Role: ORBITAL
Keyword: BASIS
atoms 1 entry F line 91 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/sto-3g.gbs
atoms 2 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: c2v
Full point group: C_inf_v
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
F 0.000000000000 0.000000000000 -0.045841763247 18.998403224000
H 0.000000000000 0.000000000000 0.864158236753 1.007825032070
Running in c2v symmetry.
Rotational constants: A = ************ B = 21.27045 C = 21.27045 [cm^-1]
Rotational constants: A = ************ B = 637672.06052 C = 637672.06052 [MHz]
Nuclear repulsion = 5.233620744296703
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: 4
Number of basis function: 6
Number of Cartesian functions: 6
Spherical Harmonics?: true
Max angular momentum: 1
=> Loading Basis Set <=
Name: (STO-3G AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry F line 383 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs
atoms 2 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 = 4
Number of primitives = 12
Number of AO = 6
Number of SO = 6
Maximum AM = 1
Spherical Harmonics = TRUE
-Contraction Scheme:
Atom Type All Primitives // Shells:
------ ------ --------------------------
1 F 6s 3p // 2s 1p
2 H 3s // 1s
==> AO Basis Functions <==
[ STO-3G ]
spherical
****
F 1
S 3 1.00
166.67913000 0.15432897
30.36081200 0.53532814
8.21682070 0.44463454
S 3 1.00
6.46480320 -0.09996723
1.50228120 0.39951283
0.48858850 0.70011547
P 3 1.00
6.46480320 0.15591627
1.50228120 0.60768372
0.48858850 0.39195739
****
H 2
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
-------------------------------------------------------
A1 4 4 0 0 0 0
A2 0 0 0 0 0 0
B1 1 1 0 0 0 0
B2 1 1 0 0 0 0
-------------------------------------------------------
Total 6 6 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: 31
Number of basis function: 95
Number of Cartesian functions: 113
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 4.0821489670E-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: -98.53204698727940 -9.85320e+01 2.78266e-01
@DF-RHF iter 1: -98.50383065929157 2.82163e-02 6.05506e-02
@DF-RHF iter 2: -98.56849794024774 -6.46673e-02 9.36679e-03 DIIS
@DF-RHF iter 3: -98.56999574847180 -1.49781e-03 1.15533e-03 DIIS
@DF-RHF iter 4: -98.57001056974882 -1.48213e-05 5.39216e-05 DIIS
@DF-RHF iter 5: -98.57001061821239 -4.84636e-08 2.13389e-06 DIIS
@DF-RHF iter 6: -98.57001061828475 -7.23617e-11 1.49477e-08 DIIS
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A1 -25.899645 2A1 -1.473460 3A1 -0.587226
1B1 -0.464393 1B2 -0.464393
Virtual:
4A1 0.636437
Final Occupation by Irrep:
A1 A2 B1 B2
DOCC [ 3, 0, 1, 1 ]
Energy converged.
@DF-RHF Final Energy: -98.57001061828475
=> Energetics <=
Nuclear Repulsion Energy = 5.2336207442967027
One-Electron Energy = -149.8290310694814025
Two-Electron Energy = 46.0253997068999468
Total Energy = -98.5700106182847549
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: 0.0000 Y: 0.0000 Z: 0.8534
Electronic Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: -0.3439
Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: 0.5095 Total: 0.5095
Dipole Moment: [D]
X: 0.0000 Y: 0.0000 Z: 1.2950 Total: 1.2950
==> Molecular Orbitals <==
1 2 3 4 5
1 F1 s0 0.9946897 0.2489089 0.0832553 0.0000000 0.0000000
2 F1 s0 0.0227133 -0.9342411 -0.4390185 0.0000000 0.0000000
3 F1 p0 0.0030146 -0.0921247 0.7029353 0.0000000 0.0000000
4 F1 p+1 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 F1 p-1 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
6 H2 s0 -0.0058686 -0.1598955 0.5190237 0.0000000 0.0000000
Ene -25.8996450 -1.4734599 -0.5872257 -0.4643927 -0.4643927
Sym A1 A1 A1 B1 B2
Occ 2 2 2 2 2
6
1 F1 s0 0.0856850
2 F1 s0 -0.5678790
3 F1 p0 -0.8262849
4 F1 p+1 0.0000000
5 F1 p-1 0.0000000
6 H2 s0 1.0973003
Ene 0.6364369
Sym A1
Occ 0
*** tstop() called on homesvr at Wed Jul 15 18:09:36 2020
Module time:
user time = 0.39 seconds = 0.01 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 0.39 seconds = 0.01 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Psi4 stopped on: Wednesday, 15 July 2020 06:09PM
Psi4 wall time for execution: 0:00:00.39
*** Psi4 exiting successfully. Buy a developer a beer!
|
