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sapt.out
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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, 18 January 2019 01:29PM
Process ID: 50529
Host: csm-armcdona-m1
PSIDATADIR: /Users/armcdona/miniconda/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
#! SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF
#! and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.
memory 300 mb
Eref = [ 85.189064196429101, -0.00359915058, 0.00362911158, #TEST
-0.00083137117, -0.00150542374, -0.00230683391 ] #TEST
molecule ethene_ethyne {
0 1
C 0.000000 -0.667578 -2.124659
C 0.000000 0.667578 -2.124659
H 0.923621 -1.232253 -2.126185
H -0.923621 -1.232253 -2.126185
H -0.923621 1.232253 -2.126185
H 0.923621 1.232253 -2.126185
--
0 1
C 0.000000 0.000000 2.900503
C 0.000000 0.000000 1.693240
H 0.000000 0.000000 0.627352
H 0.000000 0.000000 3.963929
units angstrom
no_reorient
symmetry c1
}
set globals {
basis cc-pvdz
guess sad
scf_type df
sad_print 2
d_convergence 11
puream true
print 1
}
energy('sapt0')
--------------------------------------------------------------------------
Memory set to 286.102 MiB by Python driver.
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Dimer HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on csm-armcdona-m1
*** at Fri Jan 18 13:29:09 2019
=> Loading Basis Set <=
Name: CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1-2, 7-8 entry C line 138 file /Users/armcdona/miniconda/share/psi4/basis/cc-pvdz.gbs
atoms 3-6, 9-10 entry H line 22 file /Users/armcdona/miniconda/share/psi4/basis/cc-pvdz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
1 Threads, 286 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C2v
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.000000000000 -0.667578000000 -2.128156293689 12.000000000000
C 0.000000000000 0.667578000000 -2.128156293689 12.000000000000
H 0.923621000000 -1.232253000000 -2.129682293689 1.007825032070
H -0.923621000000 -1.232253000000 -2.129682293689 1.007825032070
H -0.923621000000 1.232253000000 -2.129682293689 1.007825032070
H 0.923621000000 1.232253000000 -2.129682293689 1.007825032070
C 0.000000000000 0.000000000000 2.897005706311 12.000000000000
C 0.000000000000 0.000000000000 1.689742706311 12.000000000000
H 0.000000000000 0.000000000000 0.623854706311 1.007825032070
H 0.000000000000 0.000000000000 3.960431706311 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.83222 B = 0.05986 C = 0.05715 [cm^-1]
Rotational constants: A = 24949.38471 B = 1794.70290 C = 1713.30620 [MHz]
Nuclear repulsion = 85.189064196429101
Charge = 0
Multiplicity = 1
Electrons = 30
Nalpha = 15
Nbeta = 15
==> 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-11
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVDZ
Blend: CC-PVDZ
Number of shells: 42
Number of basis function: 86
Number of Cartesian functions: 90
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (CC-PVDZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2, 7-8 entry C line 121 file /Users/armcdona/miniconda/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 3-6, 9-10 entry H line 51 file /Users/armcdona/miniconda/share/psi4/basis/cc-pvdz-jkfit.gbs
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 86 86 0 0 0 0
-------------------------------------------------------
Total 86 86 15 15 15 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 (MB): 214
Algorithm: Core
Integral Cache: SAVE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (CC-PVDZ AUX)
Blend: CC-PVDZ-JKFIT
Number of shells: 150
Number of basis function: 418
Number of Cartesian functions: 474
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 7.1821828298E-04.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
Determining Atomic Occupations
Atom 0, Z = 6, nelec = 6, nhigh = 2, nalpha = 4, nbeta = 2
Atom 1, Z = 6, nelec = 6, nhigh = 2, nalpha = 4, nbeta = 2
Atom 2, Z = 1, nelec = 1, nhigh = 1, nalpha = 1, nbeta = 0
Atom 3, Z = 1, nelec = 1, nhigh = 1, nalpha = 1, nbeta = 0
Atom 4, Z = 1, nelec = 1, nhigh = 1, nalpha = 1, nbeta = 0
Atom 5, Z = 1, nelec = 1, nhigh = 1, nalpha = 1, nbeta = 0
Atom 6, Z = 6, nelec = 6, nhigh = 2, nalpha = 4, nbeta = 2
Atom 7, Z = 6, nelec = 6, nhigh = 2, nalpha = 4, nbeta = 2
Atom 8, Z = 1, nelec = 1, nhigh = 1, nalpha = 1, nbeta = 0
Atom 9, Z = 1, nelec = 1, nhigh = 1, nalpha = 1, nbeta = 0
Performing Atomic UHF Computations:
UHF Computation for Unique Atom 0 which is Atom 0: Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.000000000000 -1.261539592340 -4.021632563049 12.000000000000
Basis Set: CC-PVDZ
Blend: BASIS
Number of shells: 6
Number of basis function: 14
Number of Cartesian functions: 15
Spherical Harmonics?: true
Max angular momentum: 2
Occupation: nalpha = 4, nbeta = 2, norbs = 14
Atom:
Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.000000000000 -1.261539592340 -4.021632563049 12.000000000000
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory (MB): 143
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: SAD-FIT
Blend: BASIS
Number of shells: 14
Number of basis function: 40
Number of Cartesian functions: 46
Spherical Harmonics?: true
Max angular momentum: 3
Initial Atomic UHF Energy: -26.3157361531
Total Energy Delta E Density RMS
@Atomic UHF iteration 1 energy: -36.74948949040429 -10.43375333727091 0.05752929853634
@Atomic UHF iteration 2 energy: -37.68052092932631 -0.93103143892202 0.00544575040010
@Atomic UHF iteration 3 energy: -37.68584073896863 -0.00531980964232 0.00140927829672
@Atomic UHF iteration 4 energy: -37.68629395409344 -0.00045321512481 0.00050181615094
@Atomic UHF iteration 5 energy: -37.68636360728483 -0.00006965319139 0.00004171531462
@Atomic UHF iteration 6 energy: -37.68636389819795 -0.00000029091312 0.00000616994789
@Atomic UHF Final Energy for atom C: -37.68636389819795
Finished UHF Computation!
UHF Computation for Unique Atom 1 which is Atom 2: Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 2:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 1.745390740582 -2.328620696427 -4.024516285128 1.007825032070
Basis Set: CC-PVDZ
Blend: BASIS
Number of shells: 3
Number of basis function: 5
Number of Cartesian functions: 5
Spherical Harmonics?: true
Max angular momentum: 1
Occupation: nalpha = 1, nbeta = 0, norbs = 5
Atom:
Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 2:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 1.745390740582 -2.328620696427 -4.024516285128 1.007825032070
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory (MB): 143
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: SAD-FIT
Blend: BASIS
Number of shells: 5
Number of basis function: 11
Number of Cartesian functions: 12
Spherical Harmonics?: true
Max angular momentum: 2
Initial Atomic UHF Energy: -0.2496392017
Total Energy Delta E Density RMS
@Atomic UHF iteration 1 energy: -0.49927840341958 -0.24963920170979 0.00000000000000
@Atomic UHF iteration 2 energy: -0.49927840341958 0.00000000000000 0.00000000000000
@Atomic UHF Final Energy for atom H: -0.49927840341958
Finished UHF Computation!
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -155.56017550773709 -1.55560e+02 3.83598e-02
@DF-RHF iter 1: -154.76713661857289 7.93039e-01 3.75615e-03
@DF-RHF iter 2: -154.85336769112126 -8.62311e-02 1.18642e-03 DIIS
@DF-RHF iter 3: -154.86454878452386 -1.11811e-02 4.67503e-04 DIIS
@DF-RHF iter 4: -154.86621783718775 -1.66905e-03 1.76815e-04 DIIS
@DF-RHF iter 5: -154.86646662278145 -2.48786e-04 8.24645e-05 DIIS
@DF-RHF iter 6: -154.86652791559445 -6.12928e-05 1.71351e-05 DIIS
@DF-RHF iter 7: -154.86653143454191 -3.51895e-06 4.62828e-06 DIIS
@DF-RHF iter 8: -154.86653164885010 -2.14308e-07 1.63205e-06 DIIS
@DF-RHF iter 9: -154.86653167732101 -2.84709e-08 5.24425e-07 DIIS
@DF-RHF iter 10: -154.86653167979208 -2.47107e-09 1.63266e-07 DIIS
@DF-RHF iter 11: -154.86653168001340 -2.21320e-10 3.90840e-08 DIIS
@DF-RHF iter 12: -154.86653168002942 -1.60298e-11 5.81110e-09 DIIS
@DF-RHF iter 13: -154.86653168003005 -6.25278e-13 1.42305e-09 DIIS
@DF-RHF iter 14: -154.86653168002985 1.98952e-13 7.03712e-10 DIIS
@DF-RHF iter 15: -154.86653168003011 -2.55795e-13 3.72170e-10 DIIS
@DF-RHF iter 16: -154.86653168003016 -5.68434e-14 1.73309e-10 DIIS
@DF-RHF iter 17: -154.86653168003016 0.00000e+00 6.29147e-11 DIIS
@DF-RHF iter 18: -154.86653168003019 -2.84217e-14 2.12846e-11 DIIS
@DF-RHF iter 19: -154.86653168003005 1.42109e-13 5.16196e-12 DIIS
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -11.246223 2A -11.244579 3A -11.240716
4A -11.237038 5A -1.042222 6A -1.018644
7A -0.799735 8A -0.754948 9A -0.666187
10A -0.649263 11A -0.592447 12A -0.513153
13A -0.397893 14A -0.397875 15A -0.384630
Virtual:
16A 0.152933 17A 0.190262 18A 0.203436
19A 0.206684 20A 0.208902 21A 0.228953
22A 0.235175 23A 0.282802 24A 0.297687
25A 0.454782 26A 0.508354 27A 0.537967
28A 0.573521 29A 0.600487 30A 0.663739
31A 0.670358 32A 0.687309 33A 0.763587
34A 0.783541 35A 0.811797 36A 0.826653
37A 0.853430 38A 0.861210 39A 0.897838
40A 0.925730 41A 0.962649 42A 0.982163
43A 1.107309 44A 1.121284 45A 1.211763
46A 1.230814 47A 1.235775 48A 1.237868
49A 1.249669 50A 1.261754 51A 1.261841
52A 1.283630 53A 1.347751 54A 1.388263
55A 1.480928 56A 1.599089 57A 1.647254
58A 1.647452 59A 1.687412 60A 1.687466
61A 1.724231 62A 1.743641 63A 1.809350
64A 1.854749 65A 1.854799 66A 1.905995
67A 1.964123 68A 1.997898 69A 2.083747
70A 2.087570 71A 2.186473 72A 2.214927
73A 2.249406 74A 2.360461 75A 2.438561
76A 2.497713 77A 2.566412 78A 2.627147
79A 2.697949 80A 2.707595 81A 2.711267
82A 2.812233 83A 3.124372 84A 3.307100
85A 3.386323 86A 3.697204
Final Occupation by Irrep:
A
DOCC [ 15 ]
Energy converged.
@DF-RHF Final Energy: -154.86653168003005
=> Energetics <=
Nuclear Repulsion Energy = 85.1890641964291007
One-Electron Energy = -375.7400845369137983
Two-Electron Energy = 135.6844886604546332
Total Energy = -154.8665316800300502
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: -3.6884
Electronic Dipole Moment: [e a0]
X: -0.0000 Y: 0.0000 Z: 3.5271
Dipole Moment: [e a0]
X: -0.0000 Y: 0.0000 Z: -0.1613 Total: 0.1613
Dipole Moment: [D]
X: -0.0000 Y: 0.0000 Z: -0.4101 Total: 0.4101
*** tstop() called on csm-armcdona-m1 at Fri Jan 18 13:29:12 2019
Module time:
user time = 2.40 seconds = 0.04 minutes
system time = 0.08 seconds = 0.00 minutes
total time = 3 seconds = 0.05 minutes
Total time:
user time = 2.40 seconds = 0.04 minutes
system time = 0.08 seconds = 0.00 minutes
total time = 3 seconds = 0.05 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Monomer A HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on csm-armcdona-m1
*** at Fri Jan 18 13:29:12 2019
=> Loading Basis Set <=
Name: CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1-2, 7-8 entry C line 138 file /Users/armcdona/miniconda/share/psi4/basis/cc-pvdz.gbs
atoms 3-6, 9-10 entry H line 22 file /Users/armcdona/miniconda/share/psi4/basis/cc-pvdz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
1 Threads, 286 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C2v
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.000000000000 -0.667578000000 -2.128156293689 12.000000000000
C 0.000000000000 0.667578000000 -2.128156293689 12.000000000000
H 0.923621000000 -1.232253000000 -2.129682293689 1.007825032070
H -0.923621000000 -1.232253000000 -2.129682293689 1.007825032070
H -0.923621000000 1.232253000000 -2.129682293689 1.007825032070
H 0.923621000000 1.232253000000 -2.129682293689 1.007825032070
Gh(C) 0.000000000000 0.000000000000 2.897005706311 12.000000000000
Gh(C) 0.000000000000 0.000000000000 1.689742706311 12.000000000000
Gh(H) 0.000000000000 0.000000000000 0.623854706311 1.007825032070
Gh(H) 0.000000000000 0.000000000000 3.960431706311 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.83222 B = 0.05986 C = 0.05715 [cm^-1]
Rotational constants: A = 24949.38471 B = 1794.70290 C = 1713.30620 [MHz]
Nuclear repulsion = 33.358072082335049
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-08
Density threshold = 1.00e-11
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVDZ
Blend: CC-PVDZ
Number of shells: 42
Number of basis function: 86
Number of Cartesian functions: 90
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (CC-PVDZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2, 7-8 entry C line 121 file /Users/armcdona/miniconda/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 3-6, 9-10 entry H line 51 file /Users/armcdona/miniconda/share/psi4/basis/cc-pvdz-jkfit.gbs
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 86 86 0 0 0 0
-------------------------------------------------------
Total 86 86 8 8 8 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 (MB): 214
Algorithm: Core
Integral Cache: LOAD
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (CC-PVDZ AUX)
Blend: CC-PVDZ-JKFIT
Number of shells: 150
Number of basis function: 418
Number of Cartesian functions: 474
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 7.1821828298E-04.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
Determining Atomic Occupations
Atom 0, Z = 6, nelec = 6, nhigh = 2, nalpha = 4, nbeta = 2
Atom 1, Z = 6, nelec = 6, nhigh = 2, nalpha = 4, nbeta = 2
Atom 2, Z = 1, nelec = 1, nhigh = 1, nalpha = 1, nbeta = 0
Atom 3, Z = 1, nelec = 1, nhigh = 1, nalpha = 1, nbeta = 0
Atom 4, Z = 1, nelec = 1, nhigh = 1, nalpha = 1, nbeta = 0
Atom 5, Z = 1, nelec = 1, nhigh = 1, nalpha = 1, nbeta = 0
Atom 6, Z = 0, nelec = 0, nhigh = 0, nalpha = 0, nbeta = 0
Atom 7, Z = 0, nelec = 0, nhigh = 0, nalpha = 0, nbeta = 0
Atom 8, Z = 0, nelec = 0, nhigh = 0, nalpha = 0, nbeta = 0
Atom 9, Z = 0, nelec = 0, nhigh = 0, nalpha = 0, nbeta = 0
Performing Atomic UHF Computations:
UHF Computation for Unique Atom 0 which is Atom 0: Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.000000000000 -1.261539592340 -4.021632563049 12.000000000000
Basis Set: CC-PVDZ
Blend: BASIS
Number of shells: 6
Number of basis function: 14
Number of Cartesian functions: 15
Spherical Harmonics?: true
Max angular momentum: 2
Occupation: nalpha = 4, nbeta = 2, norbs = 14
Atom:
Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.000000000000 -1.261539592340 -4.021632563049 12.000000000000
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory (MB): 143
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: SAD-FIT
Blend: BASIS
Number of shells: 14
Number of basis function: 40
Number of Cartesian functions: 46
Spherical Harmonics?: true
Max angular momentum: 3
Initial Atomic UHF Energy: -26.3157361531
Total Energy Delta E Density RMS
@Atomic UHF iteration 1 energy: -36.74948949040429 -10.43375333727091 0.05752929853634
@Atomic UHF iteration 2 energy: -37.68052092932631 -0.93103143892202 0.00544575040010
@Atomic UHF iteration 3 energy: -37.68584073896863 -0.00531980964232 0.00140927829672
@Atomic UHF iteration 4 energy: -37.68629395409344 -0.00045321512481 0.00050181615094
@Atomic UHF iteration 5 energy: -37.68636360728483 -0.00006965319139 0.00004171531462
@Atomic UHF iteration 6 energy: -37.68636389819795 -0.00000029091312 0.00000616994789
@Atomic UHF Final Energy for atom C: -37.68636389819795
Finished UHF Computation!
UHF Computation for Unique Atom 1 which is Atom 2: Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 2:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 1.745390740582 -2.328620696427 -4.024516285128 1.007825032070
Basis Set: CC-PVDZ
Blend: BASIS
Number of shells: 3
Number of basis function: 5
Number of Cartesian functions: 5
Spherical Harmonics?: true
Max angular momentum: 1
Occupation: nalpha = 1, nbeta = 0, norbs = 5
Atom:
Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 2:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 1.745390740582 -2.328620696427 -4.024516285128 1.007825032070
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory (MB): 143
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: SAD-FIT
Blend: BASIS
Number of shells: 5
Number of basis function: 11
Number of Cartesian functions: 12
Spherical Harmonics?: true
Max angular momentum: 2
Initial Atomic UHF Energy: -0.2496392017
Total Energy Delta E Density RMS
@Atomic UHF iteration 1 energy: -0.49927840341958 -0.24963920170979 0.00000000000000
@Atomic UHF iteration 2 energy: -0.49927840341958 0.00000000000000 0.00000000000000
@Atomic UHF Final Energy for atom H: -0.49927840341958
Finished UHF Computation!
UHF Computation for Unique Atom 2 which is Atom 6: Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.000000000000 0.000000000000 5.474547390335 12.000000000000
Basis Set: CC-PVDZ
Blend: BASIS
Number of shells: 6
Number of basis function: 14
Number of Cartesian functions: 15
Spherical Harmonics?: true
Max angular momentum: 2
Occupation: nalpha = 0, nbeta = 0, norbs = 14
Atom:
Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.000000000000 0.000000000000 5.474547390335 12.000000000000
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory (MB): 143
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: SAD-FIT
Blend: BASIS
Number of shells: 14
Number of basis function: 40
Number of Cartesian functions: 46
Spherical Harmonics?: true
Max angular momentum: 3
Initial Atomic UHF Energy: 0.0000000000
Total Energy Delta E Density RMS
@Atomic UHF iteration 1 energy: 0.00000000000000 0.00000000000000 0.00000000000000
@Atomic UHF iteration 2 energy: 0.00000000000000 0.00000000000000 0.00000000000000
@Atomic UHF Final Energy for atom C: 0.00000000000000
Finished UHF Computation!
UHF Computation for Unique Atom 3 which is Atom 8: Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 2:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.000000000000 0.000000000000 1.178914541639 1.007825032070
Basis Set: CC-PVDZ
Blend: BASIS
Number of shells: 3
Number of basis function: 5
Number of Cartesian functions: 5
Spherical Harmonics?: true
Max angular momentum: 1
Occupation: nalpha = 0, nbeta = 0, norbs = 5
Atom:
Molecular point group: c1
Geometry (in Bohr), charge = 0, multiplicity = 2:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.000000000000 0.000000000000 1.178914541639 1.007825032070
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory (MB): 143
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: SAD-FIT
Blend: BASIS
Number of shells: 5
Number of basis function: 11
Number of Cartesian functions: 12
Spherical Harmonics?: true
Max angular momentum: 2
Initial Atomic UHF Energy: 0.0000000000
Total Energy Delta E Density RMS
@Atomic UHF iteration 1 energy: 0.00000000000000 0.00000000000000 0.00000000000000
@Atomic UHF iteration 2 energy: 0.00000000000000 0.00000000000000 0.00000000000000
@Atomic UHF Final Energy for atom H: 0.00000000000000
Finished UHF Computation!
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -78.90373533905692 -7.89037e+01 2.95328e-02
@DF-RHF iter 1: -77.99928078895317 9.04455e-01 2.45728e-03
@DF-RHF iter 2: -78.03443372305350 -3.51529e-02 7.57672e-04 DIIS
@DF-RHF iter 3: -78.03912997927570 -4.69626e-03 3.18359e-04 DIIS
@DF-RHF iter 4: -78.04008828379907 -9.58305e-04 1.05493e-04 DIIS
@DF-RHF iter 5: -78.04026003696184 -1.71753e-04 2.18947e-05 DIIS
@DF-RHF iter 6: -78.04026707659513 -7.03963e-06 3.13436e-06 DIIS
@DF-RHF iter 7: -78.04026719318225 -1.16587e-07 6.12439e-07 DIIS
@DF-RHF iter 8: -78.04026719659235 -3.41011e-09 2.42145e-07 DIIS
@DF-RHF iter 9: -78.04026719689674 -3.04382e-10 4.10537e-08 DIIS
@DF-RHF iter 10: -78.04026719691116 -1.44240e-11 6.57278e-09 DIIS
@DF-RHF iter 11: -78.04026719691169 -5.25802e-13 1.40039e-09 DIIS
@DF-RHF iter 12: -78.04026719691161 7.10543e-14 3.17342e-10 DIIS
@DF-RHF iter 13: -78.04026719691166 -4.26326e-14 6.92230e-11 DIIS
@DF-RHF iter 14: -78.04026719691166 0.00000e+00 1.98533e-11 DIIS
@DF-RHF iter 15: -78.04026719691166 0.00000e+00 5.26643e-12 DIIS
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -11.237404 2A -11.235761 3A -1.032223
4A -0.791077 5A -0.640395 6A -0.583706
7A -0.504875 8A -0.374061
Virtual:
9A 0.138486 10A 0.166152 11A 0.182309
12A 0.219770 13A 0.231961 14A 0.237418
15A 0.302705 16A 0.348265 17A 0.348954
18A 0.349480 19A 0.461859 20A 0.490797
21A 0.491578 22A 0.502735 23A 0.578091
24A 0.614849 25A 0.680706 26A 0.726179
27A 0.783181 28A 0.815354 29A 0.861273
30A 0.893749 31A 0.933429 32A 0.955977
33A 0.970595 34A 1.085183 35A 1.130720
36A 1.233522 37A 1.246784 38A 1.268559
39A 1.292469 40A 1.379270 41A 1.594062
42A 1.640892 43A 1.732188 44A 1.747123
45A 1.770488 46A 1.778084 47A 1.778110
48A 1.785361 49A 1.788344 50A 1.831037
51A 1.863125 52A 1.870963 53A 1.914032
54A 1.937705 55A 1.973041 56A 1.990440
57A 1.990545 58A 2.010677 59A 2.149680
60A 2.150085 61A 2.177390 62A 2.177395
63A 2.223929 64A 2.253115 65A 2.283812
66A 2.369684 67A 2.397010 68A 2.446526
69A 2.508697 70A 2.578510 71A 2.593467
72A 2.635488 73A 2.721352 74A 2.819102
75A 3.034755 76A 3.035185 77A 3.065414
78A 3.138807 79A 3.394867 80A 3.815235
81A 3.816545 82A 4.425218 83A 5.088159
84A 5.919907 85A 18.460217 86A 18.610380
Final Occupation by Irrep:
A
DOCC [ 8 ]
Energy converged.
@DF-RHF Final Energy: -78.04026719691166
=> Energetics <=
Nuclear Repulsion Energy = 33.3580720823350489
One-Electron Energy = -169.9976731486016206
Two-Electron Energy = 58.5993338693549148
Total Energy = -78.0402671969116568
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: -64.3577
Electronic Dipole Moment: [e a0]
X: -0.0000 Y: 0.0000 Z: 64.3120
Dipole Moment: [e a0]
X: -0.0000 Y: 0.0000 Z: -0.0456 Total: 0.0456
Dipole Moment: [D]
X: -0.0000 Y: 0.0000 Z: -0.1160 Total: 0.1160
*** tstop() called on csm-armcdona-m1 at Fri Jan 18 13:29:13 2019
Module time:
user time = 1.54 seconds = 0.03 minutes
system time = 0.04 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 3.95 seconds = 0.07 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 4 seconds = 0.07 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Monomer B HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on csm-armcdona-m1
*** at Fri Jan 18 13:29:13 2019
=> Loading Basis Set <=
Name: CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1-2, 7-8 entry C line 138 file /Users/armcdona/miniconda/share/psi4/basis/cc-pvdz.gbs
atoms 3-6, 9-10 entry H line 22 file /Users/armcdona/miniconda/share/psi4/basis/cc-pvdz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
1 Threads, 286 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C2v
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
Gh(C) 0.000000000000 -0.667578000000 -2.128156293689 12.000000000000
Gh(C) 0.000000000000 0.667578000000 -2.128156293689 12.000000000000
Gh(H) 0.923621000000 -1.232253000000 -2.129682293689 1.007825032070
Gh(H) -0.923621000000 -1.232253000000 -2.129682293689 1.007825032070
Gh(H) -0.923621000000 1.232253000000 -2.129682293689 1.007825032070
Gh(H) 0.923621000000 1.232253000000 -2.129682293689 1.007825032070
C 0.000000000000 0.000000000000 2.897005706311 12.000000000000
C 0.000000000000 0.000000000000 1.689742706311 12.000000000000
H 0.000000000000 0.000000000000 0.623854706311 1.007825032070
H 0.000000000000 0.000000000000 3.960431706311 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.83222 B = 0.05986 C = 0.05715 [cm^-1]
Rotational constants: A = 24949.38471 B = 1794.70290 C = 1713.30620 [MHz]
Nuclear repulsion = 24.697946102750770
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> 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-11
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVDZ
Blend: CC-PVDZ
Number of shells: 42