I recently learned to use this software, but when I calculate this task, there are some problems with the output file, and I don’t know how to solve them. I hope I can get your help.
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.3.2 release
Git: Rev {HEAD} ecbda83
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, R. A. Shaw,
A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
-----------------------------------------------------------------------
Psi4 started on: Thursday, 02 April 2020 09:48PM
Process ID: 11790
Host: k1311.para.bscc
PSIDATADIR: /public1/home/sc50819/psi4conda/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
memory 4 GB
molecule dimer {
0 1
O -2.03825716 2.77384321 -1.07059708
H -1.40848211 2.56404419 -0.36192303
H -1.46541011 3.12606424 -1.76088313
0 1
C 2.68716720 1.83526614 -0.48087104
S 0.96445708 1.12405709 -0.70577405
F 2.60201120 3.16702824 -0.46146204
F 3.20757624 1.41208511 0.66960505
F 3.47456626 1.46122511 -1.48497411
O 0.16673601 1.65906813 0.40956103
O 0.56363604 1.54592712 -2.05619116
N 1.25695910 -0.44166603 -0.71082305
S 0.71420305 -1.54852412 0.32492602
O -0.54701104 -1.21036309 0.98128408
O 0.83893006 -2.84142622 -0.34169903
C 1.99065715 -1.57522912 1.70382313
F 3.21406824 -1.72507613 1.20033709
F 1.93601715 -0.43416503 2.39161718
F 1.72532913 -2.59269620 2.52459219
C -2.09023416 -2.50131219 -1.62952913
C -3.03850323 -2.00952115 -0.78814006
C -2.02583715 -0.29446502 -1.74146313
H -1.73717913 0.72005505 -1.96500115
H -3.71300328 -2.51021419 -0.11750101
H -1.76841113 -3.50797027 -1.82392714
N -1.47127811 -1.41434911 -2.21774417
N -2.98807723 -0.63308905 -0.87971007
C -0.35674303 -1.47804211 -3.16954324
H 0.41981703 -2.10877816 -2.74224421
H -0.71389706 -1.87987714 -4.11818931
H 0.04009100 -0.47456704 -3.29745725
C -3.74695228 0.32930703 -0.05861500
H -4.77366636 -0.03782200 0.00166700
H -3.73963629 1.27214610 -0.60335004
C -3.12312224 0.51394004 1.32332410
H -3.18506024 -0.42184303 1.88780914
H -2.05822016 0.72173405 1.20661009
C -3.80142829 1.64857113 2.09341916
H -4.87229937 1.43857111 2.20656217
H -3.72583029 2.57078520 1.50676612
C -3.16836224 1.86241514 3.46942927
H -3.64738928 2.68679321 4.00329431
H -3.25724025 0.96468108 4.08814931
H -2.10418416 2.09383016 3.37381126
}
set {
scf_type DF
freeze_core True
basis jun-cc-pVDZ
}
energy(‘sapt0’)
Memory set to 3.725 GiB by Python driver.
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Dimer HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on k1311.para.bscc
*** at Thu Apr 2 21:48:11 2020
=> Loading Basis Set <=
Name: JUN-CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1, 9-10, 13-14 entry O line 232 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 2-3, 22-24, 28-30, 32-33, 35-36, 38-39, 41-43 entry H line 36 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 4, 15, 19-21, 27, 31, 34, 37, 40 entry C line 164 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 5, 12 entry S line 664 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 6-8, 16-18 entry F line 266 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 11, 25-26 entry N line 198 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RHF Reference
1 Threads, 3814 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
O -2.169742542640 2.787297876686 -1.078305284225 15.994914619570
H -1.539967492640 2.577498856686 -0.369631234225 1.007825032230
H -1.596895492640 3.139518906686 -1.768591334225 1.007825032230
C 2.555681817360 1.848720806686 -0.488579244225 12.000000000000
S 0.832971697360 1.137511756686 -0.713482254225 31.972071174400
F 2.470525817360 3.180482906686 -0.469170244225 18.998403162730
F 3.076090857360 1.425539776686 0.661896845775 18.998403162730
F 3.343080877360 1.474679776686 -1.492682314225 18.998403162730
O 0.035250627360 1.672522796686 0.401852825775 15.994914619570
O 0.432150657360 1.559381786686 -2.063899364225 15.994914619570
N 1.125473717360 -0.428211363314 -0.718531254225 14.003074004430
S 0.582717667360 -1.535069453314 0.317217815775 31.972071174400
O -0.678496422640 -1.196908423314 0.973575875775 15.994914619570
O 0.707444677360 -2.827971553314 -0.349407234225 15.994914619570
C 1.859171767360 -1.561774453314 1.696114925775 12.000000000000
F 3.082582857360 -1.711621463314 1.192628885775 18.998403162730
F 1.804531767360 -0.420710363314 2.383908975775 18.998403162730
F 1.593843747360 -2.579241533314 2.516883985775 18.998403162730
C -2.221719542640 -2.487857523314 -1.637237334225 12.000000000000
C -3.169988612640 -1.996066483314 -0.795848264225 12.000000000000
C -2.157322532640 -0.281010353314 -1.749171334225 12.000000000000
H -1.868664512640 0.733509716686 -1.972709354225 1.007825032230
H -3.844488662640 -2.496759523314 -0.125209214225 1.007825032230
H -1.899896512640 -3.494515603314 -1.831635344225 1.007825032230
N -1.602763492640 -1.400894443314 -2.225452374225 14.003074004430
N -3.119562612640 -0.619634383314 -0.887418274225 14.003074004430
C -0.488228412640 -1.464587443314 -3.177251444225 12.000000000000
H 0.288331647360 -2.095323493314 -2.749952414225 1.007825032230
H -0.845382442640 -1.866422473314 -4.125897514225 1.007825032230
H -0.091394382640 -0.461112373314 -3.305165454225 1.007825032230
C -3.878437662640 0.342761696686 -0.066323204225 12.000000000000
H -4.905151742640 -0.024367333314 -0.006041204225 1.007825032230
H -3.871121672640 1.285600766686 -0.611058244225 1.007825032230
C -3.254607622640 0.527394706686 1.315615895775 12.000000000000
H -3.316545622640 -0.408388363314 1.880100935775 1.007825032230
H -2.189705542640 0.735188716686 1.198901885775 1.007825032230
C -3.932913672640 1.662025796686 2.085710955775 12.000000000000
H -5.003784752640 1.452025776686 2.198853965775 1.007825032230
H -3.857315672640 2.584239866686 1.499057915775 1.007825032230
C -3.299847622640 1.875869806686 3.461721065775 12.000000000000
H -3.778874662640 2.700247876686 3.995586105775 1.007825032230
H -3.388725632640 0.978135746686 4.080441105775 1.007825032230
H -2.235669542640 2.107284826686 3.366103055775 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00699 B = 0.00508 C = 0.00468 [cm^-1]
Rotational constants: A = 209.67586 B = 152.18703 C = 140.32622 [MHz]
Nuclear repulsion = 3490.146578124099051
Charge = 0
Multiplicity = 1
Electrons = 224
Nalpha = 112
Nbeta = 112
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: JUN-CC-PVDZ
Blend: JUN-CC-PVDZ
Number of shells: 263
Number of basis function: 561
Number of Cartesian functions: 587
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (JUN-CC-PVDZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 9-10, 13-14 entry O line 258 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 2-3, 22-24, 28-30, 32-33, 35-36, 38-39, 41-43 entry H line 70 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 4, 15, 19-21, 27, 31, 34, 37, 40 entry C line 146 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 5, 12 entry S line 666 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 6-8, 16-18 entry F line 314 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 11, 25-26 entry N line 202 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
==> Pre-Iterations <==
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
A 561 561 0 0 0 0
Total 561 561 112 112 112 0
==> Integral Setup <==
==> DiskDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory [MiB]: 2861
Algorithm: Core
Integral Cache: SAVE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (JUN-CC-PVDZ AUX)
Blend: JUN-CC-PVDZ-JKFIT
Number of shells: 879
Number of basis function: 2529
Number of Cartesian functions: 2889
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 1.5204551188E-05.
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 SAD: -2317.71082091728931 -2.31771e+03 0.00000e+00
@DF-RHF iter 1: -2316.91232072009325 7.98500e-01 2.56442e-03 DIIS
@DF-RHF iter 2: -2317.45974240053010 -5.47422e-01 1.81892e-03 DIIS