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|
*** tstart() called on psinet
*** at Mon Jul 2 18:11:32 2018
=> Loading Basis Set <=
Name: ANONYMOUS2382EEC5
Role: ORBITAL
Keyword: BASIS
atoms 1, 3 entry H line 4 inputblock anonymous2382eec5
atoms 2 entry O line 53 inputblock anonymous2382eec5
---------------------------------------------------------
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: C2v
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.000000000000 0.756689922073 -0.520321915113 1.007825032070
O 0.000000000000 0.000000000000 0.065570021880 15.994914619560
H 0.000000000000 -0.756689922073 -0.520321915113 1.007825032070
Running in c2v symmetry.
Rotational constants: A = 27.43416 B = 14.60648 C = 9.53165 [cm^-1]
Rotational constants: A = 822455.52035 B = 437891.14152 C = 285751.52976 [MHz]
Nuclear repulsion = 9.196933678131742
Charge = 0
Multiplicity = 1
Electrons = 10
Nalpha = 5
Nbeta = 5
==> Algorithm <==
SCF Algorithm Type is PK.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: ANONYMOUS2382EEC5
Blend: ANONYMOUS2382EEC5
Number of shells: 20
Number of basis function: 42
Number of Cartesian functions: 44
Spherical Harmonics?: true
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A1 19 19 0 0 0 0
A2 4 4 0 0 0 0
B1 7 7 0 0 0 0
B2 12 12 0 0 0 0
-------------------------------------------------------
Total 42 42 5 5 5 0
-------------------------------------------------------
==> Integral Setup <==
Using in-core PK algorithm.
Calculation information:
Number of atoms: 3
Number of AO shells: 20
Number of primitives: 40
Number of atomic orbitals: 44
Number of basis functions: 42
Integral cutoff 1.00e-12
Number of threads: 1
Performing in-core PK
Using 816312 doubles for integral storage.
We computed 22155 shell quartets total.
Whereas there are 22155 unique shell quartets.
==> DiskJK: Disk-Based J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
Memory (MB): 375
Schwarz Cutoff: 1E-12
OpenMP threads: 1
Minimum eigenvalue in the overlap matrix is 6.2247151109E-04.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@RHF iter 0: -75.89117690372794 -7.58912e+01 7.11340e-02
@RHF iter 1: -76.02654765573054 -1.35371e-01 1.05321e-02
@RHF iter 2: -76.04553062934029 -1.89830e-02 5.98729e-03 DIIS
@RHF iter 3: -76.05277411220001 -7.24348e-03 6.43256e-04 DIIS
@RHF iter 4: -76.05292478133592 -1.50669e-04 1.48402e-04 DIIS
@RHF iter 5: -76.05293863322137 -1.38519e-05 3.47394e-05 DIIS
@RHF iter 6: -76.05293961372709 -9.80506e-07 6.27905e-06 DIIS
@RHF iter 7: -76.05293964544595 -3.17189e-08 8.88857e-07 DIIS
@RHF iter 8: -76.05293964606084 -6.14889e-10 1.34629e-07 DIIS
@RHF iter 9: -76.05293964607563 -1.47935e-11 2.96522e-08 DIIS
@RHF iter 10: -76.05293964607644 -8.10019e-13 4.82446e-09 DIIS
@RHF iter 11: -76.05293964607637 7.10543e-14 5.15839e-10 DIIS
@RHF iter 12: -76.05293964607638 -1.42109e-14 4.84855e-11 DIIS
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A1 -20.567467 2A1 -1.353268 1B2 -0.719779
3A1 -0.586252 1B1 -0.510149
Virtual:
4A1 0.040362 2B2 0.058622 5A1 0.138000
2B1 0.172904 3B2 0.212893 6A1 0.217567
4B2 0.245504 7A1 0.281004 1A2 0.295290
3B1 0.325840 8A1 0.387484 5B2 0.403968
9A1 0.476736 6B2 0.525800 10A1 0.599301
4B1 0.658439 7B2 0.693233 2A2 0.753762
11A1 0.836620 12A1 0.897964 8B2 0.958237
3A2 1.130184 5B1 1.175210 13A1 1.219363
6B1 1.260026 9B2 1.416680 14A1 1.488639
10B2 1.711484 15A1 1.997968 11B2 2.015136
16A1 2.124432 7B1 2.781480 4A2 2.867365
17A1 2.935101 18A1 3.348617 12B2 3.738822
19A1 43.777005
Final Occupation by Irrep:
A1 A2 B1 B2
DOCC [ 3, 0, 1, 1 ]
Energy converged.
@RHF Final Energy: -76.05293964607638
=> Energetics <=
Nuclear Repulsion Energy = 9.1969336781317423
One-Electron Energy = -123.0259164864395984
Two-Electron Energy = 37.7760431622314741
Total Energy = -76.0529396460763820
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: -0.9753
Electronic Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: 0.1950
Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: -0.7802 Total: 0.7802
Dipole Moment: [D]
X: 0.0000 Y: 0.0000 Z: -1.9832 Total: 1.9832
*** tstop() called on psinet at Mon Jul 2 18:11:32 2018
Module time:
user time = 0.47 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.47 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
MINTS: Wrapper to libmints.
by Justin Turney
Calculation information:
Number of threads: 1
Number of atoms: 3
Number of AO shells: 20
Number of SO shells: 15
Number of primitives: 40
Number of atomic orbitals: 44
Number of basis functions: 42
Number of irreps: 4
Integral cutoff 0.00e+00
Number of functions per irrep: [ 19 4 7 12 ]
OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.
Computing two-electron integrals...done
Computed 103284 non-zero two-electron integrals.
Stored in file 33.
*** tstart() called on psinet
*** at Mon Jul 2 18:11:32 2018
Wfn Parameters:
--------------------
Wavefunction = CCSD
Number of irreps = 4
Number of MOs = 42
Number of active MOs = 42
AO-Basis = NONE
Semicanonical = false
Reference = RHF
Print Level = 1
IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 19 0 3 0 16 0
A2 4 0 0 0 4 0
B1 7 0 1 0 6 0
B2 12 0 1 0 11 0
Transforming integrals...
IWL integrals will be deleted.
(OO|OO)...
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (nn|nn) nbuckets = 1
Transforming the one-electron integrals and constructing Fock matrices
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|OO)...
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|OO)...
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
Frozen core energy = 0.00000000000000
Size of irrep 0 of <ab|cd> integrals: 0.184 (MW) / 1.472 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.068 (MW) / 0.541 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.078 (MW) / 0.627 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.160 (MW) / 1.280 (MB)
Total: 0.490 (MW) / 3.920 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.028 (MW) / 0.223 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.008 (MW) / 0.060 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.011 (MW) / 0.085 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.021 (MW) / 0.170 (MB)
Total: 0.067 (MW) / 0.538 (MB)
Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.038 (MB)
Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.004 (MB)
Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.013 (MB)
Size of irrep 3 of tijab amplitudes: 0.002 (MW) / 0.019 (MB)
Total: 0.009 (MW) / 0.075 (MB)
Nuclear Rep. energy = 9.19693367813174
SCF energy = -76.05293964607638
One-electron energy = -123.02591648649377
Two-electron energy = 37.77604316228567
Reference energy = -76.05293964607635
*** tstop() called on psinet at Mon Jul 2 18:11:32 2018
Module time:
user time = 0.07 seconds = 0.00 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.60 seconds = 0.01 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
*** tstart() called on psinet
*** at Mon Jul 2 18:11:32 2018
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (wfn) = 9.196933678131742
SCF energy (wfn) = -76.052939646076382
Reference energy (file100) = -76.052939646076354
Input parameters:
-----------------
Wave function = CCSD
Reference wfn = RHF
Brueckner = No
Memory (Mbytes) = 524.3
Maxiter = 50
R_Convergence = 1.0e-07
E_Convergence = 1.0e-08
Restart = Yes
DIIS = Yes
AO Basis = NONE
ABCD = NEW
Cache Level = 2
Cache Type = LOW
Print Level = 1
Num. of threads = 1
# Amps to Print = 10
Print MP2 Amps? = No
Analyze T2 Amps = No
Print Pair Ener = No
Local CC = No
SCS-MP2 = False
SCSN-MP2 = False
SCS-CCSD = False
MP2 correlation energy -0.2279760803572748
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag
---- --------------------- --------- ---------- ---------- ---------- --------
0 -0.227976080357275 0.000e+00 0.000000 0.000000 0.000000 0.113766
1 -0.231079232064213 3.923e-02 0.009370 0.021950 0.021950 0.119017
2 -0.235410771365504 1.310e-02 0.009413 0.022341 0.022341 0.123601
3 -0.236778889909981 5.715e-03 0.011037 0.026712 0.026712 0.125870
4 -0.236716353722208 1.115e-03 0.011271 0.027482 0.027482 0.126038
5 -0.236718506022190 3.824e-04 0.011345 0.027767 0.027767 0.126062
6 -0.236723914823710 1.099e-04 0.011372 0.027876 0.027876 0.126058
7 -0.236721837098666 3.220e-05 0.011376 0.027896 0.027896 0.126049
8 -0.236721288173598 9.432e-06 0.011377 0.027902 0.027902 0.126047
9 -0.236721381653554 2.969e-06 0.011378 0.027903 0.027903 0.126047
10 -0.236721270061633 1.020e-06 0.011378 0.027903 0.027903 0.126047
11 -0.236721274477133 3.640e-07 0.011378 0.027903 0.027903 0.126047
12 -0.236721268160083 1.438e-07 0.011378 0.027903 0.027903 0.126047
13 -0.236721270243214 4.162e-08 0.011378 0.027903 0.027903 0.126047
Iterations converged.
Largest TIA Amplitudes:
3 20 0.0227406423
3 21 -0.0144371310
2 1 -0.0119665516
2 4 0.0074752560
2 5 0.0067257997
4 34 0.0064609924
4 35 -0.0053787039
3 23 0.0051580175
2 0 0.0048725460
2 3 -0.0046370481
Largest TIjAb Amplitudes:
3 3 23 23 -0.0372944536
4 4 30 30 -0.0211895914
3 3 20 23 -0.0188795083
3 3 23 20 -0.0188795083
2 2 10 10 -0.0176234508
3 4 23 30 -0.0172093658
4 3 30 23 -0.0172093658
4 4 31 31 -0.0169287807
2 3 10 23 0.0165109396
3 2 23 10 0.0165109396
SCF energy (wfn) = -76.052939646076382
Reference energy (file100) = -76.052939646076354
Opposite-spin MP2 correlation energy = -0.172075817919074
Same-spin MP2 correlation energy = -0.055900262438201
MP2 correlation energy = -0.227976080357275
* MP2 total energy = -76.280915726433633
Opposite-spin CCSD correlation energy = -0.187174914577852
Same-spin CCSD correlation energy = -0.049546355665944
CCSD correlation energy = -0.236721270243214
* CCSD total energy = -76.289660916319562
*** tstop() called on psinet at Mon Jul 2 18:11:33 2018
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.33 seconds = 0.01 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 0.73 seconds = 0.01 minutes
system time = 0.42 seconds = 0.01 minutes
total time = 1 seconds = 0.02 minutes
*** tstart() called on psinet
*** at Mon Jul 2 18:11:33 2018
**************************
* *
* CCHBAR *
* *
**************************
*** tstop() called on psinet at Mon Jul 2 18:11:33 2018
Module time:
user time = 0.01 seconds = 0.00 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.74 seconds = 0.01 minutes
system time = 0.47 seconds = 0.01 minutes
total time = 1 seconds = 0.02 minutes
*** tstart() called on psinet
*** at Mon Jul 2 18:11:33 2018
**************************
* CCLAMBDA *
**************************
Nuclear Rep. energy (wfn) = 9.196933678131742
Reference (wfn) = 0
SCF energy (wfn) = -76.052939646076382
Reference energy (CC_INFO) = -76.052939646076354
CCSD energy (CC_INFO) = -0.236721270243214
Total CCSD energy (CC_INFO) = -76.289660916319562
Input parameters:
-----------------
Maxiter = 50
Convergence = 1.0e-07
Restart = No
Cache Level = 2
Model III = No
DIIS = Yes
AO Basis = No
ABCD = NEW
Local CC = No
Paramaters for left-handed eigenvectors:
Irr Root Ground-State? EOM energy R0
1 0 0 Yes 0.0000000000 1.0000000000
Labels for eigenvector 1:
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
Deleting old CC_LAMBDA data.
Symmetry of left-hand state: A1
Symmetry of left-hand eigenvector: A1
Solving Lambda Equations
------------------------
Iter PseudoEnergy or Norm RMS
---- --------------------- --------
0 -0.236836395475091 0.000e+00
1 -0.233448047241180 1.849e-02
2 -0.232625782448675 3.217e-03
3 -0.232465394830131 1.936e-03
4 -0.232430833133073 4.975e-04
5 -0.232439701627423 1.398e-04
6 -0.232441309513735 3.864e-05
7 -0.232440723078838 1.168e-05
8 -0.232440669239805 3.822e-06
9 -0.232440708817251 1.230e-06
10 -0.232440708895000 4.131e-07
11 -0.232440710987528 1.329e-07
12 -0.232440709390649 4.036e-08
Largest LIA Amplitudes:
3 20 0.0145095688
3 21 -0.0091470999
2 1 -0.0064375644
4 34 0.0062483601
4 35 -0.0045737658
2 4 0.0040332692
1 11 -0.0039970828
2 10 0.0039434809
2 11 -0.0031179143
2 5 0.0027455823
Largest LIjAb Amplitudes:
3 3 23 23 -0.0369326352
4 4 30 30 -0.0207519892
3 3 20 23 -0.0184351024
3 3 23 20 -0.0184351024
2 2 10 10 -0.0174053819
3 4 23 30 -0.0169729617
4 3 30 23 -0.0169729617
4 4 31 31 -0.0164315053
2 3 10 23 0.0163539142
3 2 23 10 0.0163539142
Iterations converged.
Overlap <L|e^T> = 0.93446918404
*** tstop() called on psinet at Mon Jul 2 18:11:33 2018
Module time:
user time = 0.04 seconds = 0.00 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.78 seconds = 0.01 minutes
system time = 0.53 seconds = 0.01 minutes
total time = 1 seconds = 0.02 minutes
*** tstart() called on psinet
*** at Mon Jul 2 18:11:33 2018
**************************
* *
* CCDENSITY *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD
Reference wfn = RHF
Dertype = 0
Tolerance = 1.0e-14
Cache Level = 2
AO Basis = No
OPDM Only = Yes
Relax OPDM = No
Compute Xi = No
Use Zeta = No
Xi connected = Yes
Compute NO = No
Nuclear Rep. energy (wfn) = 9.196933678131742
SCF energy (wfn) = -76.052939646076382
Reference energy (file100) = -76.052939646076354
CCSD energy (CC_INFO) = -0.236721270243214
Total CCSD energy (CC_INFO) = -76.289660916319562
Number of States = 1
Ground? State EOM Energy R0
Yes 0 A1 0.0000000000 1.00000000
*** tstop() called on psinet at Mon Jul 2 18:11:33 2018
Module time:
user time = 0.01 seconds = 0.00 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.79 seconds = 0.01 minutes
system time = 0.56 seconds = 0.01 minutes
total time = 1 seconds = 0.02 minutes
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the CC density matrix
Nuclear Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: -0.9753
Electronic Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: 0.2512
Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: -0.7240 Total: 0.7240
Dipole Moment: [D]
X: 0.0000 Y: 0.0000 Z: -1.8403 Total: 1.8403
Quadrupole Moment: [D A]
XX: -7.8640 YY: -4.5374 ZZ: -6.3258
XY: 0.0000 XZ: 0.0000 YZ: 0.0000
Traceless Quadrupole Moment: [D A]
XX: -1.6216 YY: 1.7050 ZZ: -0.0834
XY: 0.0000 XZ: 0.0000 YZ: 0.0000
Mulliken Charges: (a.u.)
Center Symbol Alpha Beta Spin Total
1 H 0.60959 0.60959 0.00000 -0.21917
2 O 3.78083 3.78083 0.00000 0.43834
3 H 0.60959 0.60959 0.00000 -0.21917
Total alpha = 5.00000, Total beta = 5.00000, Total charge = -0.00000
Natural Orbital Occupations:
Total Occupations:
HONO-2 : 1 B1 1.966
HONO-1 : 3 A1 1.962
HONO-0 : 1 B2 1.962
LUNO+0 : 2 B2 0.028
LUNO+1 : 4 A1 0.026
LUNO+2 : 2 B1 0.021
LUNO+3 : 5 A1 0.013
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the (OEPROP)CC density matrix
Nuclear Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: -0.9753
Electronic Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: 0.2512
Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: -0.7240 Total: 0.7240
Dipole Moment: [D]
X: 0.0000 Y: 0.0000 Z: -1.8403 Total: 1.8403
Quadrupole Moment: [D A]
XX: -7.8640 YY: -4.5374 ZZ: -6.3258
XY: 0.0000 XZ: 0.0000 YZ: 0.0000
Traceless Quadrupole Moment: [D A]
XX: -1.6216 YY: 1.7050 ZZ: -0.0834
XY: 0.0000 XZ: 0.0000 YZ: 0.0000
CC DIPOLE X.......................................................PASSED
CC DIPOLE Y.......................................................PASSED
CC DIPOLE Z.......................................................PASSED
CC QUADRUPOLE XX..................................................PASSED
CC QUADRUPOLE XY..................................................PASSED
CC QUADRUPOLE XZ..................................................PASSED
CC QUADRUPOLE YY..................................................PASSED
CC QUADRUPOLE YZ..................................................PASSED
CC QUADRUPOLE ZZ..................................................PASSED
Variable Map:
----------------------------------------------------------------------------
"(OEPROP)CC DIPOLE X" => 0.000000000000
"(OEPROP)CC DIPOLE Y" => 0.000000000000
"(OEPROP)CC DIPOLE Z" => -1.840334899170
"(OEPROP)CC QUADRUPOLE XX" => -7.864006961466
"(OEPROP)CC QUADRUPOLE XY" => 0.000000000000
"(OEPROP)CC QUADRUPOLE XZ" => 0.000000000000
"(OEPROP)CC QUADRUPOLE YY" => -4.537386915004
"(OEPROP)CC QUADRUPOLE YZ" => 0.000000000000
"(OEPROP)CC QUADRUPOLE ZZ" => -6.325836256063
"CC D1 DIAGNOSTIC" => 0.027902980881
"CC D2 DIAGNOSTIC" => 0.126047228639
"CC DIPOLE X" => 0.000000000000
"CC DIPOLE Y" => 0.000000000000
"CC DIPOLE Z" => -1.840334899170
"CC NEW D1 DIAGNOSTIC" => 0.027902980881
"CC QUADRUPOLE XX" => -7.864006961466
"CC QUADRUPOLE XY" => 0.000000000000
"CC QUADRUPOLE XZ" => 0.000000000000
"CC QUADRUPOLE YY" => -4.537386915004
"CC QUADRUPOLE YZ" => 0.000000000000
"CC QUADRUPOLE ZZ" => -6.325836256063
"CC T1 DIAGNOSTIC" => 0.011377537764
"CCSD CORRELATION ENERGY" => -0.236721270243
"CCSD OPPOSITE-SPIN CORRELATION ENERGY" => -0.187174914578
"CCSD SAME-SPIN CORRELATION ENERGY" => -0.049546355666
"CCSD TOTAL ENERGY" => -76.289660916320
"CURRENT CORRELATION ENERGY" => -0.236721270243
"CURRENT DIPOLE X" => 0.000000000000
"CURRENT DIPOLE Y" => 0.000000000000
"CURRENT DIPOLE Z" => -1.983168539506
"CURRENT ENERGY" => -76.289660916320
"CURRENT REFERENCE ENERGY" => -76.052939646076
"HF TOTAL ENERGY" => -76.052939646076
"LCCSD (+LMP2) TOTAL ENERGY" => -76.289660916320
"MP2 CORRELATION ENERGY" => -0.227976080357
"MP2 OPPOSITE-SPIN CORRELATION ENERGY" => -0.172075817919
"MP2 SAME-SPIN CORRELATION ENERGY" => -0.055900262438
"MP2 TOTAL ENERGY" => -76.280915726434
"NUCLEAR REPULSION ENERGY" => 9.196933678132
"ONE-ELECTRON ENERGY" => -123.025916486440
"PCM POLARIZATION ENERGY" => 0.000000000000
"SCF DIPOLE X" => 0.000000000000
"SCF DIPOLE Y" => 0.000000000000
"SCF DIPOLE Z" => -1.983168539506
"SCF ITERATION ENERGY" => -76.052939646076
"SCF ITERATIONS" => 12.000000000000
"SCF N ITERS" => 12.000000000000
"SCF TOTAL ENERGY" => -76.052939646076
"TWO-ELECTRON ENERGY" => 37.776043162231
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