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output_6.dat
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output_6.dat
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Memory set to 1.863 GiB by Python driver.
*** tstart() called on LAPTOP-UD8U1GLI
*** at Thu Dec 19 09:15:04 2019
=> Loading Basis Set <=
Name: CC-PVQZ
Role: ORBITAL
Keyword: BASIS
atoms 1 entry C line 239 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz.gbs
atoms 2 entry O line 339 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz.gbs
atoms 3-4 entry H line 22 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz.gbs
There are an even number of electrons - assuming singlet.
Specify the multiplicity in the molecule input block.
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RKS Reference
1 Threads, 1907 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -0.008139243703 0.599437475843 0.002790879828 12.000000000000
O 0.008152437997 -0.600437608457 -0.002800545572 15.994914619560
H 0.920798738697 1.208737219243 -0.001005062772 1.007825032070
H -0.953271265403 1.183244022343 0.012221225328 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 9.52287 B = 1.30031 C = 1.14409 [cm^-1]
Rotational constants: A = 285488.38748 B = 38982.30021 C = 34298.91960 [MHz]
Nuclear repulsion = 31.343819499432680
Charge = 0
Multiplicity = 1
Electrons = 16
Nalpha = 8
Nbeta = 8
==> 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: CC-PVQZ
Blend: CC-PVQZ
Number of shells: 50
Number of basis function: 170
Number of Cartesian functions: 210
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 89185
Total Blocks = 725
Max Points = 256
Max Functions = 170
=> Loading Basis Set <=
Name: (CC-PVQZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry C line 137 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz-jkfit.gbs
atoms 2 entry O line 253 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz-jkfit.gbs
atoms 3-4 entry H line 51 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz-jkfit.gbs
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 170 170 0 0 0 0
-------------------------------------------------------
Total 170 170 8 8 8 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 0.094 [GiB]; user supplied 1.397 [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): 1430
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (CC-PVQZ AUX)
Blend: CC-PVQZ-JKFIT
Number of shells: 82
Number of basis function: 314
Number of Cartesian functions: 416
Spherical Harmonics?: true
Max angular momentum: 5
Minimum eigenvalue in the overlap matrix is 2.4860001390E-04.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -114.76535043630078 -1.14765e+02 1.40808e-02
@DF-RKS iter 1: -114.52314700298295 2.42203e-01 1.78834e-03
@DF-RKS iter 2: -114.41863158352697 1.04515e-01 3.63228e-03 DIIS
@DF-RKS iter 3: -114.55796170559901 -1.39330e-01 3.57322e-04 DIIS
@DF-RKS iter 4: -114.55935149029700 -1.38978e-03 1.42390e-04 DIIS
@DF-RKS iter 5: -114.55961001681774 -2.58527e-04 1.66096e-05 DIIS
@DF-RKS iter 6: -114.55961323145193 -3.21463e-06 3.02308e-06 DIIS
@DF-RKS iter 7: -114.55961337624585 -1.44794e-07 6.65007e-07 DIIS
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -19.148382 2A -10.276876 3A -1.072473
4A -0.642866 5A -0.504029 6A -0.463229
7A -0.412642 8A -0.280400
Virtual:
9A -0.059654 10A 0.029352 11A 0.084966
12A 0.106940 13A 0.199934 14A 0.222356
15A 0.242280 16A 0.324806 17A 0.339355
18A 0.357801 19A 0.383326 20A 0.439596
21A 0.476759 22A 0.523846 23A 0.572027
24A 0.593814 25A 0.668971 26A 0.708163
27A 0.748154 28A 0.757538 29A 0.831476
30A 0.845101 31A 0.934544 32A 0.960438
33A 1.039738 34A 1.126954 35A 1.226985
36A 1.253213 37A 1.272085 38A 1.330299
39A 1.387180 40A 1.404301 41A 1.499829
42A 1.559458 43A 1.624943 44A 1.686842
45A 1.759170 46A 1.791482 47A 1.808755
48A 1.832065 49A 1.866511 50A 1.872595
51A 2.022052 52A 2.060958 53A 2.097457
54A 2.134898 55A 2.199567 56A 2.324905
57A 2.340323 58A 2.385874 59A 2.393987
60A 2.516725 61A 2.543939 62A 2.582351
63A 2.618909 64A 2.760788 65A 2.826722
66A 2.912253 67A 2.925756 68A 3.119837
69A 3.142297 70A 3.240731 71A 3.260746
72A 3.342868 73A 3.361543 74A 3.396119
75A 3.400463 76A 3.582662 77A 3.655738
78A 3.705142 79A 3.740321 80A 3.960768
81A 3.989530 82A 3.990805 83A 4.168032
84A 4.210498 85A 4.317163 86A 4.374475
87A 4.579595 88A 4.702349 89A 5.032691
90A 5.045822 91A 5.116620 92A 5.182615
93A 5.308225 94A 5.361696 95A 5.463998
96A 5.624818 97A 5.629204 98A 5.725212
99A 5.781304 100A 5.863750 101A 5.872345
102A 5.894192 103A 5.964249 104A 5.988165
105A 6.012130 106A 6.077264 107A 6.199962
108A 6.313514 109A 6.336644 110A 6.339239
111A 6.480234 112A 6.588227 113A 6.706537
114A 7.057502 115A 7.114337 116A 7.273700
117A 7.280971 118A 7.318443 119A 7.410190
120A 7.462695 121A 7.492930 122A 7.511217
123A 7.627479 124A 7.662752 125A 7.896462
126A 7.904389 127A 8.071282 128A 8.118648
129A 8.122154 130A 8.130288 131A 8.386576
132A 8.410012 133A 8.477607 134A 8.481503
135A 8.816395 136A 8.846818 137A 8.876392
138A 8.977038 139A 9.048775 140A 9.178543
141A 9.342411 142A 9.628999 143A 9.704209
144A 9.731883 145A 9.825928 146A 9.910750
147A 10.017811 148A 10.091109 149A 10.141914
150A 10.350317 151A 10.422386 152A 10.688640
153A 10.827762 154A 10.915026 155A 10.993530
156A 11.021842 157A 11.258957 158A 11.383881
159A 11.593136 160A 11.755220 161A 11.919787
162A 12.081641 163A 12.215566 164A 12.263757
165A 12.620010 166A 13.175975 167A 13.698199
168A 13.883657 169A 24.477473 170A 41.174205
Final Occupation by Irrep:
A
DOCC [ 8 ]
Energy converged.
@DF-RKS Final Energy: -114.55961337624585
=> Energetics <=
Nuclear Repulsion Energy = 31.3438194994326800
One-Electron Energy = -217.6479568836810756
Two-Electron Energy = 83.6477859927043710
DFT Exchange-Correlation Energy = -11.9032619847018157
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -114.5596133762458493
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: -0.0304 Y: 2.2395 Z: 0.0105
Electronic Dipole Moment: [e a0]
X: 0.0179 Y: -1.3187 Z: -0.0062
Dipole Moment: [e a0]
X: -0.0125 Y: 0.9208 Z: 0.0043 Total: 0.9209
Dipole Moment: [D]
X: -0.0318 Y: 2.3405 Z: 0.0110 Total: 2.3408
*** tstop() called on LAPTOP-UD8U1GLI at Thu Dec 19 09:15:10 2019
Module time:
user time = 5.46 seconds = 0.09 minutes
system time = 0.26 seconds = 0.00 minutes
total time = 6 seconds = 0.10 minutes
Total time:
user time = 5.46 seconds = 0.09 minutes
system time = 0.26 seconds = 0.00 minutes
total time = 6 seconds = 0.10 minutes