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output_12.dat
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output_12.dat
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Memory set to 1.863 GiB by Python driver.
*** tstart() called on LAPTOP-UD8U1GLI
*** at Tue Dec 17 09:54:00 2019
=> Loading Basis Set <=
Name: CC-PVQZ
Role: ORBITAL
Keyword: BASIS
atoms 1 entry N line 289 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz.gbs
atoms 2 entry C line 239 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz.gbs
atoms 3 entry O line 339 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz.gbs
atoms 4-6 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
------------ ----------------- ----------------- ----------------- -----------------
N -0.387643016445 1.089971359483 0.009074009523 14.003074004780
C -0.315275883045 -0.267917663717 0.001384349023 12.000000000000
O 0.710092046755 -0.908762067017 -0.010953027577 15.994914619560
H 0.463611806955 1.628875233583 0.003917791823 1.007825032070
H -1.270119954045 1.570622127883 0.019100019623 1.007825032070
H -1.323184158945 -0.731178013417 0.008254011323 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 2.46328 B = 0.37853 C = 0.32811 [cm^-1]
Rotational constants: A = 73847.19791 B = 11347.92719 C = 9836.39184 [MHz]
Nuclear repulsion = 71.242128337133835
Charge = 0
Multiplicity = 1
Electrons = 24
Nalpha = 12
Nbeta = 12
==> 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: 75
Number of basis function: 255
Number of Cartesian functions: 315
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 = 133982
Total Blocks = 1086
Max Points = 256
Max Functions = 255
=> Loading Basis Set <=
Name: (CC-PVQZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry N line 195 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz-jkfit.gbs
atoms 2 entry C line 137 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz-jkfit.gbs
atoms 3 entry O line 253 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz-jkfit.gbs
atoms 4-6 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 255 255 0 0 0 0
-------------------------------------------------------
Total 255 255 12 12 12 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 0.301 [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 (%): 1.5840
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (CC-PVQZ AUX)
Blend: CC-PVQZ-JKFIT
Number of shells: 123
Number of basis function: 471
Number of Cartesian functions: 624
Spherical Harmonics?: true
Max angular momentum: 5
Minimum eigenvalue in the overlap matrix is 1.6600653984E-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: -170.55125421263872 -1.70551e+02 1.26736e-02
@DF-RKS iter 1: -169.88572420692464 6.65530e-01 1.96144e-03
@DF-RKS iter 2: -169.68610403810268 1.99620e-01 3.48076e-03 DIIS
@DF-RKS iter 3: -169.96763983906786 -2.81536e-01 7.33136e-04 DIIS
@DF-RKS iter 4: -169.97998736467076 -1.23475e-02 1.96411e-04 DIIS
@DF-RKS iter 5: -169.98094401352571 -9.56649e-04 3.61652e-05 DIIS
@DF-RKS iter 6: -169.98098247546827 -3.84619e-05 1.14452e-05 DIIS
@DF-RKS iter 7: -169.98098610626727 -3.63080e-06 1.43297e-06 DIIS
@DF-RKS iter 8: -169.98098616429110 -5.80238e-08 2.97902e-07 DIIS
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -19.100600 2A -14.350036 3A -10.280301
4A -1.047334 5A -0.920697 6A -0.636736
7A -0.567439 8A -0.490719 9A -0.426789
10A -0.417656 11A -0.289988 12A -0.271893
Virtual:
13A 0.007615 14A 0.010740 15A 0.040872
16A 0.082397 17A 0.139914 18A 0.185112
19A 0.203678 20A 0.217449 21A 0.286278
22A 0.302613 23A 0.316969 24A 0.339560
25A 0.348930 26A 0.379936 27A 0.381957
28A 0.418940 29A 0.469422 30A 0.472550
31A 0.496505 32A 0.538396 33A 0.604381
34A 0.609874 35A 0.634454 36A 0.656802
37A 0.692579 38A 0.725770 39A 0.729518
40A 0.813302 41A 0.847813 42A 0.882527
43A 0.894443 44A 0.939841 45A 0.953467
46A 0.984513 47A 1.017736 48A 1.042524
49A 1.105372 50A 1.118003 51A 1.215759
52A 1.254133 53A 1.261466 54A 1.290523
55A 1.319050 56A 1.343840 57A 1.448066
58A 1.454137 59A 1.523787 60A 1.559976
61A 1.665559 62A 1.671029 63A 1.750041
64A 1.781770 65A 1.814351 66A 1.838671
67A 1.841743 68A 1.906835 69A 1.925039
70A 1.944104 71A 1.980475 72A 2.013369
73A 2.045938 74A 2.127946 75A 2.131112
76A 2.168012 77A 2.208564 78A 2.224424
79A 2.280868 80A 2.294603 81A 2.335001
82A 2.356295 83A 2.361118 84A 2.382704
85A 2.413183 86A 2.479502 87A 2.486548
88A 2.536935 89A 2.545452 90A 2.599181
91A 2.686917 92A 2.694783 93A 2.724008
94A 2.793663 95A 2.808660 96A 2.847374
97A 2.935086 98A 2.973090 99A 3.004831
100A 3.069655 101A 3.082547 102A 3.152462
103A 3.221562 104A 3.266387 105A 3.314992
106A 3.354617 107A 3.384079 108A 3.393653
109A 3.419776 110A 3.565172 111A 3.573593
112A 3.638589 113A 3.686245 114A 3.713058
115A 3.731807 116A 3.838486 117A 3.912156
118A 3.971781 119A 3.973534 120A 4.068480
121A 4.068843 122A 4.127458 123A 4.232864
124A 4.241923 125A 4.317165 126A 4.322290
127A 4.443236 128A 4.555272 129A 4.582442
130A 4.797375 131A 4.857015 132A 5.048053
133A 5.204681 134A 5.210561 135A 5.234488
136A 5.273170 137A 5.383220 138A 5.476323
139A 5.572695 140A 5.658096 141A 5.677544
142A 5.800589 143A 5.813507 144A 5.846259
145A 5.905090 146A 5.951330 147A 5.969127
148A 6.031574 149A 6.054845 150A 6.119374
151A 6.199091 152A 6.278493 153A 6.310827
154A 6.329595 155A 6.372534 156A 6.534251
157A 6.542824 158A 6.574602 159A 6.672194
160A 6.741592 161A 6.770270 162A 6.826287
163A 6.960279 164A 6.972473 165A 7.102085
166A 7.137392 167A 7.154919 168A 7.197025
169A 7.261204 170A 7.320124 171A 7.389344
172A 7.411667 173A 7.426895 174A 7.512858
175A 7.516671 176A 7.526786 177A 7.571576
178A 7.607971 179A 7.687701 180A 7.737339
181A 7.758011 182A 7.773955 183A 7.825449
184A 7.906538 185A 7.970926 186A 7.979165
187A 8.016829 188A 8.038591 189A 8.104864
190A 8.134638 191A 8.179549 192A 8.204263
193A 8.237905 194A 8.349994 195A 8.367942
196A 8.425714 197A 8.475762 198A 8.591271
199A 8.618958 200A 8.651297 201A 8.680855
202A 8.756919 203A 8.828338 204A 8.886521
205A 8.898358 206A 8.961905 207A 9.045146
208A 9.139989 209A 9.182502 210A 9.216203
211A 9.272663 212A 9.336348 213A 9.372120
214A 9.533533 215A 9.587227 216A 9.612608
217A 9.678718 218A 9.726292 219A 9.892183
220A 9.987308 221A 10.096619 222A 10.110109
223A 10.269550 224A 10.331527 225A 10.406171
226A 10.421098 227A 10.575051 228A 10.703727
229A 10.822674 230A 10.963556 231A 11.038564
232A 11.073968 233A 11.248287 234A 11.430597
235A 11.521987 236A 11.533584 237A 11.562212
238A 11.685084 239A 11.707697 240A 11.786733
241A 11.819876 242A 12.064823 243A 12.125655
244A 12.138852 245A 12.379323 246A 12.420468
247A 12.753837 248A 13.209871 249A 13.446204
250A 13.849138 251A 13.924611 252A 14.162372
253A 24.258310 254A 33.188072 255A 41.416410
Final Occupation by Irrep:
A
DOCC [ 12 ]
Energy converged.
@DF-RKS Final Energy: -169.98098616429110
=> Energetics <=
Nuclear Repulsion Energy = 71.2421283371338347
One-Electron Energy = -372.0204894242692717
Two-Electron Energy = 148.6462280150811921
DFT Exchange-Correlation Energy = -17.8488530922368867
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -169.9809861642910960
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: -1.9920 Y: 2.3064 Z: 0.0292
Electronic Dipole Moment: [e a0]
X: 1.0163 Y: -1.1067 Z: -0.0148
Dipole Moment: [e a0]
X: -0.9757 Y: 1.1997 Z: 0.0144 Total: 1.5464
Dipole Moment: [D]
X: -2.4799 Y: 3.0494 Z: 0.0367 Total: 3.9307
*** tstop() called on LAPTOP-UD8U1GLI at Tue Dec 17 09:54:16 2019
Module time:
user time = 14.88 seconds = 0.25 minutes
system time = 0.53 seconds = 0.01 minutes
total time = 16 seconds = 0.27 minutes
Total time:
user time = 46.54 seconds = 0.78 minutes
system time = 1.78 seconds = 0.03 minutes
total time = 193 seconds = 3.22 minutes