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Psi4: An Open-Source Ab Initio Electronic Structure Package


Psi4 1.1a2.dev288
Git: Rev {master} e63fa60

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,
submitted.
-----------------------------------------------------------------------

Psi4 started on: Sunday, 05 March 2017 08:33PM


Process ID: 12291
PSIDATADIR: /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/psi
4
Memory: 500.0 MiB
Threads: 4
==> Input File <==
--------------------------------------------------------------------------
molecule {
0 2
C 0.44005 3.91603 -0.07283
N -0.00689 3.89327 1.12805
H 1.01434 3.08183 -0.46414
H 0.17270 3.08300 1.73851
}
set{
basis 6-311++G**
reference = uhf
}
optimize('b3lyp')
frequencies('b3lyp')
energy('ccsd(t)')
--------------------------------------------------------------------------
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:33:59 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.212329157663 0.071344651086 -0.651248545304 12
.000000000000
N -0.234610842337 0.048584651086 0.549631454696 14
.003074004780
H 0.786619157663 -0.762855348914 -1.042558545304 1
.007825032070
H -0.055020842337 -0.761685348914 1.160091454696 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 10.86597 B = 1.25579 C = 1.12570 [cm
^-1]
Rotational constants: A = 325753.66798 B = 37647.75566 C = 33747.51363 [MH
z]
Nuclear repulsion = 27.464830767438489
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 88
Max Points = 4935
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0355934457E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.69783632890831 -8.86978e+01 7.55855e-02
@DF-UKS iter 2: -86.30207501426774 2.39576e+00 4.34011e-02 DIIS
@DF-UKS iter 3: -90.15128309121461 -3.84921e+00 5.03927e-02 DIIS
@DF-UKS iter 4: -93.01436202449199 -2.86308e+00 2.44906e-02 DIIS
@DF-UKS iter 5: -93.70267242603214 -6.88310e-01 1.28951e-02 DIIS
@DF-UKS iter 6: -93.90955632849125 -2.06884e-01 6.64426e-03 DIIS
@DF-UKS iter 7: -93.98057578060094 -7.10195e-02 1.40299e-03 DIIS
@DF-UKS iter 8: -93.98373325639736 -3.15748e-03 2.46850e-04 DIIS
@DF-UKS iter 9: -93.98383379282294 -1.00536e-04 6.22162e-05 DIIS
@DF-UKS iter 10: -93.98384922831586 -1.54355e-05 2.14101e-05 DIIS
@DF-UKS iter 11: -93.98385374656574 -4.51825e-06 7.04150e-06 DIIS
@DF-UKS iter 12: -93.98385440037458 -6.53809e-07 3.34649e-06 DIIS
@DF-UKS iter 13: -93.98385459004280 -1.89668e-07 1.25705e-06 DIIS
@DF-UKS iter 14: -93.98385460402258 -1.39798e-08 2.92601e-07 DIIS
@DF-UKS iter 15: -93.98385460473401 -7.11424e-10 6.78180e-08 DIIS
@DF-UKS iter 16: -93.98385460475582 -2.18137e-11 2.40954e-08 DIIS
@DF-UKS iter 17: -93.98385460475829 -2.47269e-12 6.77014e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 5.320645130E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.553206451E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.346206 2A -10.250111 3A -0.920790
4A -0.625608 5A -0.532562 6A -0.365926
7A -0.353180 8A -0.245994
Alpha Virtual:
9A -0.045486 10A -0.013051 11A 0.017765
12A 0.057956 13A 0.067895 14A 0.078748
15A 0.118102 16A 0.134176 17A 0.145209
18A 0.160997 19A 0.168511 20A 0.239819
21A 0.260535 22A 0.351451 23A 0.455534
24A 0.505981 25A 0.528541 26A 0.598069
27A 0.635958 28A 0.768233 29A 0.811822
30A 0.825162 31A 0.842358 32A 1.060426
33A 1.115227 34A 1.184865 35A 1.236468
36A 1.381008 37A 1.470652 38A 1.504508
39A 1.676254 40A 1.808391 41A 1.932268
42A 2.034216 43A 2.269442 44A 2.320955
45A 2.426096 46A 2.464997 47A 2.528901
48A 2.622379 49A 2.780742 50A 2.800827
51A 2.988296 52A 3.141567 53A 3.585133
54A 3.832371 55A 4.128564 56A 4.810101
57A 23.808892 58A 35.538249
Beta Occupied:
1A -14.342211 2A -10.237123 3A -0.911333
4A -0.600722 5A -0.512901 6A -0.345839
7A -0.320530
Beta Virtual:
8A -0.110406 9A -0.030084 10A -0.010416
11A 0.019540 12A 0.064232 13A 0.070389
14A 0.081117 15A 0.121384 16A 0.143703
17A 0.149602 18A 0.161515 19A 0.173373
20A 0.248133 21A 0.263815 22A 0.365407
23A 0.471167 24A 0.527120 25A 0.539878
26A 0.617858 27A 0.656470 28A 0.785712
29A 0.812255 30A 0.834503 31A 0.851609
32A 1.080494 33A 1.122925 34A 1.221616
35A 1.266997 36A 1.399465 37A 1.488117
38A 1.528922 39A 1.696954 40A 1.830185
41A 1.952830 42A 2.065067 43A 2.285214
44A 2.347758 45A 2.447794 46A 2.474645
47A 2.555485 48A 2.642755 49A 2.792842
50A 2.813138 51A 3.025911 52A 3.160468
53A 3.598874 54A 3.832734 55A 4.145790
56A 4.817420 57A 23.823620 58A 35.542691
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.98385460475829
=> Energetics <=
Nuclear Repulsion Energy = 27.4648307674384888
One-Electron Energy = -180.4415515808391319
Two-Electron Energy = 69.4765337989676937
DFT Exchange-Correlation Energy = -10.4836675903253411
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9838546047582923
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9988889
HONO-1 : 7 A 1.9987897
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0012103
LUNO+1 : 10 A 0.0011111
LUNO+2 : 11 A 0.0001840
LUNO+3 : 12 A 0.0001161

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6865 Y: -1.4294 Z: 0.1086
Electronic Dipole Moment: (a.u.)
X: -0.2424 Y: 0.5528 Z: -0.1026
Dipole Moment: (a.u.)
X: 0.4441 Y: -0.8765 Z: 0.0060 Total: 0.9826
Dipole Moment: (Debye)
X: 1.1288 Y: -2.2279 Z: 0.0153 Total: 2.4976

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:07


2017
Module time:
user time = 8.87 seconds = 0.15 minutes
system time = 0.64 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 8.87 seconds = 0.15 minutes
system time = 0.64 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:07 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.212329157663 0.071344651086 -0.651248545304 12
.000000000000
N -0.234610842337 0.048584651086 0.549631454696 14
.003074004780
H 0.786619157663 -0.762855348914 -1.042558545304 1
.007825032070
H -0.055020842337 -0.761685348914 1.160091454696 1
.007825032070
Nuclear repulsion = 27.464830767438489
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 88
Max Points = 4935
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.028587355678 0.012776163904 -0.091911721313
2 -0.021678182552 -0.010429861510 0.070687131175
3 -0.007225548694 0.001153016273 0.017385651718
4 0.000315107523 -0.003496776076 0.003838867158

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:08


2017
Module time:
user time = 1.64 seconds = 0.03 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 10.51 seconds = 0.18 minutes
system time = 0.73 seconds = 0.01 minutes
total time = 9 seconds = 0.15 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Internal coordinates to be generated automatically.
Detected frag 1 with atoms: 1 2 3 4
---Fragment 1 Bond Connectivity---
1 : 2 3
2 : 1 4
3 : 1
4 : 2
---Fragment 1 Geometry and Gradient---
C 0.4012439580 0.1348218516 -1.2306813951
N -0.4433502398 0.0918116848 1.0386529234
H 1.4864947789 -1.4415876885 -1.9701501281
H -0.1039743236 -1.4393767089 2.1922551385
0.0285873557 0.0127761639 -0.0919117213
-0.0216781826 -0.0104298615 0.0706871312
-0.0072255487 0.0011530163 0.0173856517
0.0003151075 -0.0034967761 0.0038388672
Previous optimization step data not found. Starting new optimization.
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.421790 1.281556
R(1,3) = 2.051743 1.085736
R(2,4) = 1.946924 1.030268
B(1,2,4) = 2.104123 120.557372
B(2,1,3) = 2.104289 120.566850
D(3,1,2,4) = -0.000000 -0.000000
Current energy : -93.9838546048
Generating empirical Hessian (Schlegel '84) for each fragment.
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.21167
Projected energy change by RFO approximation: -0.0133572306
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
-----------------------------------------------------------------------
----
Coordinate Previous Force Change
New
---------- -------- ------ ------ --
----
1 R(1,2) = 1.281556 -0.638764 -0.055436 1.22
6120
2 R(1,3) = 1.085736 0.090401 0.015808 1.10
1543
3 R(2,4) = 1.030268 -0.041851 -0.006087 1.02
4181
4 B(1,2,4) = 120.557372 -0.000166 -0.718965 119.83
8407
5 B(2,1,3) = 120.566850 0.002395 10.352419 130.91
9270
6 D(3,1,2,4) = 0.000000 0.000000 0.000000 0.00
0000
-----------------------------------------------------------------------
----
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
------------------------------------------------------------------------------
--------------- ~
Step Total Energy Delta E MAX Force RMS Force MAX Disp
RMS Disp ~
------------------------------------------------------------------------------
--------------- ~
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 *
o ~
------------------------------------------------------------------------------
--------------- ~
1 -93.98385460 -9.40e+01 7.75e-02 3.45e-02 o 1.81e-01
8.64e-02 o ~
------------------------------------------------------------------------------
---------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 0.2147299339 0.0233968974 -0.5935736678
N -0.2358794841 0.0535357987 0.5463441234
H 0.8057830781 -0.7456783326 -1.1156629006
H -0.0753168973 -0.7358657592 1.1788082637
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
C 0.214376476107 0.039911164811 -0.614675722773
N -0.236232941921 0.070050066124 0.525242068400
H 0.805429620295 -0.729164065237 -1.136764955616
H -0.075670355143 -0.719351491791 1.157706208691
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:08 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.214376476107 0.039911164811 -0.614675722773 12
.000000000000
N -0.236232941921 0.070050066124 0.525242068400 14
.003074004780
H 0.805429620295 -0.729164065237 -1.136764955616 1
.007825032070
H -0.075670355143 -0.719351491791 1.157706208691 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 12.18387 B = 1.31656 C = 1.18817 [cm
^-1]
Rotational constants: A = 365263.13895 B = 39469.54115 C = 35620.47050 [MH
z]
Nuclear repulsion = 28.218371512610393
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4901
Max Functions = 58
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0193133564E-03.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 0: -94.02479248286367 -9.40248e+01 3.61178e-03
@DF-UKS iter 1: -93.99105583450230 3.37366e-02 7.80286e-04
@DF-UKS iter 2: -93.98830224774602 2.75359e-03 1.63116e-03 DIIS
@DF-UKS iter 3: -93.99204730500605 -3.74506e-03 1.79357e-04 DIIS
@DF-UKS iter 4: -93.99209710700120 -4.98020e-05 6.09218e-05 DIIS
@DF-UKS iter 5: -93.99210358188562 -6.47488e-06 7.29131e-06 DIIS
@DF-UKS iter 6: -93.99210384152762 -2.59642e-07 2.28831e-06 DIIS
@DF-UKS iter 7: -93.99210386960240 -2.80748e-08 6.43234e-07 DIIS
@DF-UKS iter 8: -93.99210387272549 -3.12309e-09 2.53095e-07 DIIS
@DF-UKS iter 9: -93.99210387337457 -6.49081e-10 1.04683e-07 DIIS
@DF-UKS iter 10: -93.99210387352650 -1.51928e-10 2.39592e-08 DIIS
@DF-UKS iter 11: -93.99210387353409 -7.58860e-12 8.60382e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.362426886E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.543624269E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340208 2A -10.238236 3A -0.938787
4A -0.620884 5A -0.539935 6A -0.375282
7A -0.364941 8A -0.222338
Alpha Virtual:
9A -0.031521 10A -0.011598 11A 0.016540
12A 0.056384 13A 0.067836 14A 0.078915
15A 0.118024 16A 0.136174 17A 0.151942
18A 0.163683 19A 0.166027 20A 0.243769
21A 0.264115 22A 0.369197 23A 0.452285
24A 0.517051 25A 0.527374 26A 0.610145
27A 0.648246 28A 0.773309 29A 0.812221
30A 0.850152 31A 0.866933 32A 1.067553
33A 1.110931 34A 1.180837 35A 1.268604
36A 1.362856 37A 1.464079 38A 1.534923
39A 1.645111 40A 1.802515 41A 1.948402
42A 2.115699 43A 2.291643 44A 2.313211
45A 2.448643 46A 2.518323 47A 2.556915
48A 2.640846 49A 2.796945 50A 2.863446
51A 2.962608 52A 3.176510 53A 3.585297
54A 3.851835 55A 4.163243 56A 4.832881
57A 23.920222 58A 35.619167
Beta Occupied:
1A -14.336494 2A -10.225731 3A -0.929827
4A -0.596013 5A -0.521523 6A -0.357642
7A -0.333424
Beta Virtual:
8A -0.087508 9A -0.017527 10A -0.008897
11A 0.018465 12A 0.062543 13A 0.070273
14A 0.080868 15A 0.122727 16A 0.145657
17A 0.157765 18A 0.164334 19A 0.170133
20A 0.249420 21A 0.268585 22A 0.381618
23A 0.469584 24A 0.537524 25A 0.538017
26A 0.632692 27A 0.665487 28A 0.791216
29A 0.813035 30A 0.854704 31A 0.879929
32A 1.085360 33A 1.117299 34A 1.221614
35A 1.302664 36A 1.380541 37A 1.482560
38A 1.559050 39A 1.665460 40A 1.820473
41A 1.967189 42A 2.147280 43A 2.306953
44A 2.336601 45A 2.470266 46A 2.528563
47A 2.578813 48A 2.666699 49A 2.808258
50A 2.876619 51A 3.000461 52A 3.193632
53A 3.598964 54A 3.852723 55A 4.178933
56A 4.839781 57A 23.934372 58A 35.623346
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99210387353409
=> Energetics <=
Nuclear Repulsion Energy = 28.2183715126103927
One-Electron Energy = -181.9133569116415288
Two-Electron Energy = 70.2180942740202738
DFT Exchange-Correlation Energy = -10.5152127485232239
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9921038735340915
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9992374
HONO-1 : 7 A 1.9988964
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011036
LUNO+1 : 10 A 0.0007626
LUNO+2 : 11 A 0.0001608
LUNO+3 : 12 A 0.0001217

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6848 Y: -1.3581 Z: 0.0181
Electronic Dipole Moment: (a.u.)
X: -0.2577 Y: 0.5063 Z: -0.0004
Dipole Moment: (a.u.)
X: 0.4271 Y: -0.8519 Z: 0.0177 Total: 0.9531
Dipole Moment: (Debye)
X: 1.0856 Y: -2.1652 Z: 0.0449 Total: 2.4225

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:14


2017
Module time:
user time = 6.43 seconds = 0.11 minutes
system time = 0.46 seconds = 0.01 minutes
total time = 6 seconds = 0.10 minutes
Total time:
user time = 16.95 seconds = 0.28 minutes
system time = 1.20 seconds = 0.02 minutes
total time = 15 seconds = 0.25 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:14 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.214376476107 0.039911164811 -0.614675722773 12
.000000000000
N -0.236232941921 0.070050066124 0.525242068400 14
.003074004780
H 0.805429620295 -0.729164065237 -1.136764955616 1
.007825032070
H -0.075670355143 -0.719351491791 1.157706208691 1
.007825032070
Nuclear repulsion = 28.218371512610393
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4901
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000920637360 0.003643383256 -0.007270385672
2 -0.001841489324 -0.002313773945 0.007908554036
3 0.000183476337 -0.002480670782 0.002828132404
4 0.000738199806 0.001148545671 -0.003465103278

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:16


2017
Module time:
user time = 1.62 seconds = 0.03 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
Total time:
user time = 18.57 seconds = 0.31 minutes
system time = 1.29 seconds = 0.02 minutes
total time = 17 seconds = 0.28 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 0.4051128292 0.0754211711 -1.1615687766
N -0.4464155638 0.1323754406 0.9925636627
H 1.5220414017 -1.3779203892 -2.1481744436
H -0.1429962476 -1.3593773128 2.1877476768
0.0009206374 0.0036433833 -0.0072703857
-0.0018414893 -0.0023137739 0.0079085540
0.0001834763 -0.0024806708 0.0028281324
0.0007381998 0.0011485457 -0.0034651033
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.317031 1.226120
R(1,3) = 2.081615 1.101543
R(2,4) = 1.935421 1.024181
B(1,2,4) = 2.091575 119.838407
B(2,1,3) = 2.284972 130.919270
D(3,1,2,4) = 0.000000 0.000000
Current energy : -93.9921038735
Energy change for the previous step:
Projected : -0.0133572306
Actual : -0.0082492688
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 1
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.06679
Projected energy change by RFO approximation: -0.0004104450
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
-----------------------------------------------------------------------
----
Coordinate Previous Force Change
New
---------- -------- ------ ------ --
----
1 R(1,2) = 1.226120 -0.037136 -0.004978 1.22
1141
2 R(1,3) = 1.101543 -0.004033 -0.000532 1.10
1011
3 R(2,4) = 1.024181 0.023975 0.003984 1.02
8165
4 B(1,2,4) = 119.838407 0.000342 1.823487 121.66
1893
5 B(2,1,3) = 130.919270 0.000591 3.292461 134.21
1731
6 D(3,1,2,4) = 0.000000 -0.000000 -0.000932 -0.00
0932
-----------------------------------------------------------------------
----
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
------------------------------------------------------------------------------
---------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp
RMS Disp
------------------------------------------------------------------------------
---------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 *
o
------------------------------------------------------------------------------
---------------
2 -93.99210387 -8.25e-03 7.77e-03 4.28e-03 o 5.75e-02
2.73e-02 o ~
------------------------------------------------------------------------------
---------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 0.2211046597 0.0223393223 -0.6088685068
N -0.2323091422 0.0631031341 0.5242424099
H 0.8123202951 -0.7154138922 -1.1731470723
H -0.0932130133 -0.7085828902 1.1892807680
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
C 0.216645208747 0.032455053439 -0.610683119141
N -0.236768593138 0.073218865175 0.522427797525
H 0.807860844138 -0.705298161097 -1.174961684688
H -0.097672464241 -0.698467159113 1.187466155600
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:16 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216645208747 0.032455053439 -0.610683119141 12
.000000000000
N -0.236768593138 0.073218865175 0.522427797525 14
.003074004780
H 0.807860844138 -0.705298161097 -1.174961684688 1
.007825032070
H -0.097672464241 -0.698467159113 1.187466155600 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 12.99356 B = 1.30594 C = 1.18667 [cm
^-1]
Rotational constants: A = 389537.02779 B = 39151.02578 C = 35575.45887 [MH
z]
Nuclear repulsion = 28.242142479501545
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4955
Max Functions = 58
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0575758414E-03.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 0: -93.99332875308011 -9.39933e+01 6.01371e-04
@DF-UKS iter 1: -93.99245321547181 8.75538e-04 4.91058e-05
@DF-UKS iter 2: -93.99245527781562 -2.06234e-06 5.27791e-05 DIIS
@DF-UKS iter 3: -93.99245814933099 -2.87152e-06 3.09583e-05 DIIS
@DF-UKS iter 4: -93.99245963284721 -1.48352e-06 3.92995e-06 DIIS
@DF-UKS iter 5: -93.99245967336978 -4.05226e-08 1.61930e-06 DIIS
@DF-UKS iter 6: -93.99245968401807 -1.06483e-08 7.62635e-07 DIIS
@DF-UKS iter 7: -93.99245968766671 -3.64864e-09 2.42101e-07 DIIS
@DF-UKS iter 8: -93.99245968841856 -7.51854e-10 9.00895e-08 DIIS
@DF-UKS iter 9: -93.99245968851446 -9.58948e-11 2.31232e-08 DIIS
@DF-UKS iter 10: -93.99245968851871 -4.24905e-12 6.48049e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.288334838E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542883348E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340513 2A -10.236558 3A -0.938500
4A -0.621945 5A -0.540849 6A -0.376507
7A -0.365689 8A -0.215587
Alpha Virtual:
9A -0.030410 10A -0.010995 11A 0.015577
12A 0.056023 13A 0.067986 14A 0.078170
15A 0.118560 16A 0.135501 17A 0.154546
18A 0.163707 19A 0.165410 20A 0.245695
21A 0.263375 22A 0.366930 23A 0.454150
24A 0.525514 25A 0.527660 26A 0.606419
27A 0.651738 28A 0.774363 29A 0.811784
30A 0.852010 31A 0.874173 32A 1.070489
33A 1.106791 34A 1.189405 35A 1.269873
36A 1.364925 37A 1.469889 38A 1.547596
39A 1.616943 40A 1.803252 41A 1.947223
42A 2.131160 43A 2.280578 44A 2.305451
45A 2.456532 46A 2.531086 47A 2.555334
48A 2.649311 49A 2.800243 50A 2.866880
51A 2.958439 52A 3.185400 53A 3.581480
54A 3.854436 55A 4.157729 56A 4.833168
57A 23.940929 58A 35.622978
Beta Occupied:
1A -14.336748 2A -10.224215 3A -0.929494
4A -0.597199 5A -0.522961 6A -0.358373
7A -0.334625
Beta Virtual:
8A -0.081833 9A -0.016690 10A -0.008255
11A 0.017619 12A 0.062034 13A 0.070347
14A 0.080073 15A 0.123492 16A 0.144977
17A 0.161433 18A 0.164376 19A 0.169229
20A 0.250748 21A 0.267817 22A 0.379413
23A 0.471662 24A 0.538111 25A 0.545621
26A 0.628821 27A 0.668641 28A 0.792644
29A 0.812740 30A 0.856258 31A 0.887634
32A 1.087210 33A 1.113361 34A 1.230159
35A 1.305495 36A 1.381950 37A 1.488971
38A 1.571441 39A 1.636554 40A 1.820068
41A 1.966341 42A 2.161670 43A 2.295881
44A 2.328049 45A 2.479034 46A 2.541529
47A 2.575237 48A 2.676381 49A 2.811416
50A 2.879699 51A 2.996989 52A 3.201953
53A 3.595343 54A 3.855513 55A 4.173443
56A 4.839960 57A 23.954881 58A 35.627219
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99245968851871
=> Energetics <=
Nuclear Repulsion Energy = 28.2421424795015454
One-Electron Energy = -181.9626676213584915
Two-Electron Energy = 70.2439586128418796
DFT Exchange-Correlation Energy = -10.5158931595036460
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924596885187071
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9992959
HONO-1 : 7 A 1.9988712
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011288
LUNO+1 : 10 A 0.0007041
LUNO+2 : 11 A 0.0001572
LUNO+3 : 12 A 0.0001224

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6665 Y: -1.3162 Z: 0.0102
Electronic Dipole Moment: (a.u.)
X: -0.2491 Y: 0.4762 Z: 0.0172
Dipole Moment: (a.u.)
X: 0.4174 Y: -0.8400 Z: 0.0274 Total: 0.9384
Dipole Moment: (Debye)
X: 1.0609 Y: -2.1352 Z: 0.0696 Total: 2.3852

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:21


2017
Module time:
user time = 5.81 seconds = 0.10 minutes
system time = 0.43 seconds = 0.01 minutes
total time = 5 seconds = 0.08 minutes
Total time:
user time = 24.39 seconds = 0.41 minutes
system time = 1.72 seconds = 0.03 minutes
total time = 22 seconds = 0.37 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:21 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216645208747 0.032455053439 -0.610683119141 12
.000000000000
N -0.236768593138 0.073218865175 0.522427797525 14
.003074004780
H 0.807860844138 -0.705298161097 -1.174961684688 1
.007825032070
H -0.097672464241 -0.698467159113 1.187466155600 1
.007825032070
Nuclear repulsion = 28.242142479501545
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4955
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000555158583 0.000395118006 0.000924946333
2 -0.000418971276 0.000667391496 0.000208898658
3 0.000611583500 -0.000845334278 -0.000473169421
4 0.000362198042 -0.000215899098 -0.000661464029

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:22


2017
Module time:
user time = 1.63 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 26.02 seconds = 0.43 minutes
system time = 1.82 seconds = 0.03 minutes
total time = 23 seconds = 0.38 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 0.4094001125 0.0613311626 -1.1540238492
N -0.4474277979 0.1383636029 0.9872454615
H 1.5266357489 -1.3328203665 -2.2203558007
H -0.1845742081 -1.3199116435 2.2439858262
-0.0005551586 0.0003951180 0.0009249463
-0.0004189713 0.0006673915 0.0002088987
0.0006115835 -0.0008453343 -0.0004731694
0.0003621980 -0.0002158991 -0.0006614640
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.307623 1.221141
R(1,3) = 2.080610 1.101011
R(2,4) = 1.942950 1.028165
B(1,2,4) = 2.123401 121.661893
B(2,1,3) = 2.342437 134.211731
D(3,1,2,4) = -0.000016 -0.000932
Current energy : -93.9924596885
Energy change for the previous step:
Projected : -0.0004104450
Actual : -0.0003558150
Energy ratio indicates good step: Trust radius increased to 1.000e+00.

Performing BFGS update.


Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 2 1
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.01168
Projected energy change by RFO approximation: 0.0000139786
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
-----------------------------------------------------------------------
----
Coordinate Previous Force Change
New
---------- -------- ------ ------ --
----
1 R(1,2) = 1.221141 0.003160 0.000047 1.22
1188
2 R(1,3) = 1.101011 -0.009367 -0.001833 1.09
9178
3 R(2,4) = 1.028165 0.001777 0.000339 1.02
8504
4 B(1,2,4) = 121.661893 0.000112 0.605302 122.26
7195
5 B(2,1,3) = 134.211731 0.000022 0.201257 134.41
2987
6 D(3,1,2,4) = -0.000932 0.000000 0.000932 0.00
0000
-----------------------------------------------------------------------
----
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
------------------------------------------------------------------------------
---------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp
RMS Disp
------------------------------------------------------------------------------
---------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 *
o
------------------------------------------------------------------------------
---------------
3 -93.99245969 -3.56e-04 1.47e-03 7.87e-04 o 1.06e-02
4.77e-03 o ~
------------------------------------------------------------------------------
---------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 0.2179093153 0.0308109058 -0.6117910822
N -0.2350127731 0.0703779558 0.5216097029
H 0.8081083089 -0.7026490042 -1.1791481428
H -0.1009398556 -0.6966312589 1.1935786713
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
C 0.216599027241 0.032773560623 -0.610976974200
N -0.236323061111 0.072340610567 0.522423810888
H 0.806798020819 -0.700686349400 -1.178334034805
H -0.102250143664 -0.694668604134 1.194392779288
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:22 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216599027241 0.032773560623 -0.610976974200 12
.000000000000
N -0.236323061111 0.072340610567 0.522423810888 14
.003074004780
H 0.806798020819 -0.700686349400 -1.178334034805 1
.007825032070
H -0.102250143664 -0.694668604134 1.194392779288 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.14226 B = 1.30330 C = 1.18571 [cm
^-1]
Rotational constants: A = 393994.90725 B = 39071.88390 C = 35546.76458 [MH
z]
Nuclear repulsion = 28.239257800923951
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4976
Max Functions = 58
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0620759090E-03.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 0: -93.99272404726595 -9.39927e+01 9.98069e-05
@DF-UKS iter 1: -93.99247090218812 2.53145e-04 1.93370e-05
@DF-UKS iter 2: -93.99246988136528 1.02082e-06 3.56702e-05 DIIS
@DF-UKS iter 3: -93.99247168041242 -1.79905e-06 4.82899e-06 DIIS
@DF-UKS iter 4: -93.99247172588112 -4.54687e-08 2.74435e-06 DIIS
@DF-UKS iter 5: -93.99247174302266 -1.71415e-08 6.09207e-07 DIIS
@DF-UKS iter 6: -93.99247174566395 -2.64129e-09 1.86050e-07 DIIS
@DF-UKS iter 7: -93.99247174601823 -3.54277e-10 6.75123e-08 DIIS
@DF-UKS iter 8: -93.99247174608071 -6.24851e-11 1.87493e-08 DIIS
@DF-UKS iter 9: -93.99247174608547 -4.76064e-12 4.54900e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.285173209E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542851732E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340627 2A -10.236313 3A -0.938036
4A -0.622620 5A -0.541115 6A -0.376471
7A -0.365596 8A -0.214839
Alpha Virtual:
9A -0.030454 10A -0.010873 11A 0.015489
12A 0.056038 13A 0.068039 14A 0.078055
15A 0.118759 16A 0.135574 17A 0.154754
18A 0.163626 19A 0.165601 20A 0.246431
21A 0.263083 22A 0.366572 23A 0.454687
24A 0.527172 25A 0.527831 26A 0.605561
27A 0.652714 28A 0.774672 29A 0.811650
30A 0.852013 31A 0.874745 32A 1.070828
33A 1.106240 34A 1.191099 35A 1.268843
36A 1.367278 37A 1.473817 38A 1.548315
39A 1.612396 40A 1.804660 41A 1.948617
42A 2.132147 43A 2.277094 44A 2.303354
45A 2.457561 46A 2.533054 47A 2.555217
48A 2.650091 49A 2.800830 50A 2.865623
51A 2.959647 52A 3.189280 53A 3.583372
54A 3.854390 55A 4.153565 56A 4.834909
57A 23.943108 58A 35.622789
Beta Occupied:
1A -14.336810 2A -10.224006 3A -0.928988
4A -0.597965 5A -0.523281 6A -0.358255
7A -0.334318
Beta Virtual:
8A -0.081311 9A -0.016735 10A -0.008134
11A 0.017543 12A 0.062010 13A 0.070381
14A 0.079946 15A 0.123660 16A 0.145003
17A 0.161798 18A 0.164308 19A 0.169447
20A 0.251370 21A 0.267629 22A 0.379080
23A 0.472192 24A 0.538245 25A 0.547222
26A 0.627638 27A 0.669794 28A 0.793004
29A 0.812652 30A 0.856348 31A 0.888270
32A 1.087383 33A 1.112882 34A 1.231730
35A 1.304533 36A 1.384279 37A 1.493050
38A 1.572183 39A 1.631647 40A 1.821370
41A 1.967845 42A 2.162486 43A 2.292482
44A 2.325858 45A 2.480277 46A 2.543546
47A 2.574933 48A 2.677197 49A 2.811984
50A 2.878291 51A 2.998341 52A 3.205766
53A 3.597300 54A 3.855536 55A 4.169443
56A 4.841700 57A 23.957020 58A 35.627084
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247174608547
=> Energetics <=
Nuclear Repulsion Energy = 28.2392578009239514
One-Electron Energy = -181.9574192047496126
Two-Electron Energy = 70.2416157902709841
DFT Exchange-Correlation Energy = -10.5159261325308009
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924717460854708

UHF NO Occupations:
HONO-2 : 6 A 1.9993071
HONO-1 : 7 A 1.9988609
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011391
LUNO+1 : 10 A 0.0006929
LUNO+2 : 11 A 0.0001576
LUNO+3 : 12 A 0.0001219

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6612 Y: -1.3083 Z: 0.0135
Electronic Dipole Moment: (a.u.)
X: -0.2464 Y: 0.4702 Z: 0.0181
Dipole Moment: (a.u.)
X: 0.4148 Y: -0.8381 Z: 0.0316 Total: 0.9357
Dipole Moment: (Debye)
X: 1.0543 Y: -2.1303 Z: 0.0803 Total: 2.3783

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:27


2017
Module time:
user time = 5.30 seconds = 0.09 minutes
system time = 0.41 seconds = 0.01 minutes
total time = 5 seconds = 0.08 minutes
Total time:
user time = 31.33 seconds = 0.52 minutes
system time = 2.23 seconds = 0.04 minutes
total time = 28 seconds = 0.47 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:27 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216599027241 0.032773560623 -0.610976974200 12
.000000000000
N -0.236323061111 0.072340610567 0.522423810888 14
.003074004780
H 0.806798020819 -0.700686349400 -1.178334034805 1
.007825032070
H -0.102250143664 -0.694668604134 1.194392779288 1
.007825032070
Nuclear repulsion = 28.239257800923951
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4976
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000202824167 -0.000196931757 -0.000268226623
2 -0.000386690620 0.000480314901 0.000371776669
3 0.000054409491 -0.000025320817 -0.000108856313
4 0.000128774100 -0.000255467875 0.000003633676

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:29


2017
Module time:
user time = 1.62 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
Total time:
user time = 32.95 seconds = 0.55 minutes
system time = 2.33 seconds = 0.04 minutes
total time = 30 seconds = 0.50 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 0.4093128421 0.0619330540 -1.1545791547
N -0.4465858644 0.1367039423 0.9872379279
H 1.5246273039 -1.3241053054 -2.2267286188
H -0.1932247686 -1.3127334149 2.2570752479
0.0002028242 -0.0001969318 -0.0002682266
-0.0003866906 0.0004803149 0.0003717767
0.0000544095 -0.0000253208 -0.0001088563
0.0001287741 -0.0002554679 0.0000036337
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.307712 1.221188
R(1,3) = 2.077145 1.099178
R(2,4) = 1.943591 1.028504
B(1,2,4) = 2.133965 122.267195
B(2,1,3) = 2.345949 134.412987
D(3,1,2,4) = 0.000000 0.000000
Current energy : -93.9924717461
Energy change for the previous step:
Projected : 0.0000139786
Actual : -0.0000120576
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 3 2
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.00382
Projected energy change by RFO approximation: -0.0000020714
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
-----------------------------------------------------------------------
----
Coordinate Previous Force Change
New
---------- -------- ------ ------ --
----
1 R(1,2) = 1.221188 -0.003723 -0.000386 1.22
0802
2 R(1,3) = 1.099178 -0.000839 -0.000312 1.09
8866
3 R(2,4) = 1.028504 -0.001742 -0.000277 1.02
8227
4 B(1,2,4) = 122.267195 0.000029 0.205266 122.47
2461
5 B(2,1,3) = 134.412987 -0.000011 -0.045214 134.36
7774
6 D(3,1,2,4) = 0.000000 -0.000000 0.000000 0.00
0000
-----------------------------------------------------------------------
----
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
------------------------------------------------------------------------------
---------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp
RMS Disp
------------------------------------------------------------------------------
---------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 *
o
------------------------------------------------------------------------------
---------------
4 -93.99247175 -1.21e-05 4.52e-04 2.67e-04 o 3.58e-03
1.56e-03 o ~
------------------------------------------------------------------------------
---------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 0.2166738137 0.0328707037 -0.6113052882
N -0.2356126809 0.0712857809 0.5219731170
H 0.8067046763 -0.7002161487 -1.1787153512
H -0.1029419658 -0.6941811183 1.1955531036
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
C 0.216314995296 0.033321829184 -0.610967451097
N -0.235971499277 0.071736906393 0.522310954088
H 0.806345857850 -0.699765023250 -1.178377514172
H -0.103300784253 -0.693729992870 1.195890940618
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:29 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071736906393 0.522310954088 14
.003074004780
H 0.806345857850 -0.699765023250 -1.178377514172 1
.007825032070
H -0.103300784253 -0.693729992870 1.195890940618 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.17345 B = 1.30358 C = 1.18620 [cm
^-1]
Rotational constants: A = 394929.96308 B = 39080.21173 C = 35561.25517 [MH
z]
Nuclear repulsion = 28.246379050111905
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4936
Max Functions = 58
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0614920355E-03.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 0: -93.99284411464025 -9.39928e+01 4.81900e-05
@DF-UKS iter 1: -93.99247282444162 3.71290e-04 4.24408e-06
@DF-UKS iter 2: -93.99247287228428 -4.78427e-08 4.08943e-06 DIIS
@DF-UKS iter 3: -93.99247289356413 -2.12798e-08 2.74968e-06 DIIS
@DF-UKS iter 4: -93.99247290558543 -1.20213e-08 7.45214e-07 DIIS
@DF-UKS iter 5: -93.99247290760593 -2.02050e-09 4.00106e-07 DIIS
@DF-UKS iter 6: -93.99247290819318 -5.87249e-10 9.27695e-08 DIIS
@DF-UKS iter 7: -93.99247290827250 -7.93250e-11 3.65404e-08 DIIS
@DF-UKS iter 8: -93.99247290828829 -1.57883e-11 1.32566e-08 DIIS
@DF-UKS iter 9: -93.99247290829027 -1.97531e-12 3.14215e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.277276099E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542772761E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340583 2A -10.236166 3A -0.938086
4A -0.622840 5A -0.541204 6A -0.376507
7A -0.365677 8A -0.214636
Alpha Virtual:
9A -0.030356 10A -0.010842 11A 0.015498
12A 0.056047 13A 0.068059 14A 0.078047
15A 0.118813 16A 0.135614 17A 0.154796
18A 0.163613 19A 0.165678 20A 0.246717
21A 0.262992 22A 0.366725 23A 0.454813
24A 0.527598 25A 0.527892 26A 0.605549
27A 0.653061 28A 0.774767 29A 0.811597
30A 0.852022 31A 0.875052 32A 1.070879
33A 1.106124 34A 1.191506 35A 1.268512
36A 1.368314 37A 1.475402 38A 1.548151
39A 1.611736 40A 1.805115 41A 1.949577
42A 2.132266 43A 2.276270 44A 2.302964
45A 2.457500 46A 2.533831 47A 2.555418
48A 2.649890 49A 2.801152 50A 2.865470
51A 2.960503 52A 3.191099 53A 3.584488
54A 3.854439 55A 4.151911 56A 4.836490
57A 23.943910 58A 35.623666
Beta Occupied:
1A -14.336741 2A -10.223878 3A -0.929025
4A -0.598245 5A -0.523353 6A -0.358324
7A -0.334225
Beta Virtual:
8A -0.081199 9A -0.016635 10A -0.008104
11A 0.017553 12A 0.062007 13A 0.070395
14A 0.079927 15A 0.123696 16A 0.145032
17A 0.161856 18A 0.164304 19A 0.169558
20A 0.251620 21A 0.267605 22A 0.379224
23A 0.472320 24A 0.538288 25A 0.547635
26A 0.627469 27A 0.670220 28A 0.793100
29A 0.812624 30A 0.856386 31A 0.888629
32A 1.087408 33A 1.112806 34A 1.232057
35A 1.304142 36A 1.385339 37A 1.494692
38A 1.572024 39A 1.630880 40A 1.821830
41A 1.968843 42A 2.162551 43A 2.291712
44A 2.325464 45A 2.480265 46A 2.544339
47A 2.575140 48A 2.677036 49A 2.812292
50A 2.878100 51A 2.999173 52A 3.207576
53A 3.598438 54A 3.855620 55A 4.167877
56A 4.843289 57A 23.957801 58A 35.627988
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247290829027
=> Energetics <=
Nuclear Repulsion Energy = 28.2463790501119050
One-Electron Energy = -181.9711780140374060
Two-Electron Energy = 70.2485946202699267
DFT Exchange-Correlation Energy = -10.5162685646346912
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924729082902672

UHF NO Occupations:
HONO-2 : 6 A 1.9993139
HONO-1 : 7 A 1.9988581
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011419
LUNO+1 : 10 A 0.0006861
LUNO+2 : 11 A 0.0001580
LUNO+3 : 12 A 0.0001217
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6598 Y: -1.3066 Z: 0.0149
Electronic Dipole Moment: (a.u.)
X: -0.2461 Y: 0.4690 Z: 0.0190
Dipole Moment: (a.u.)
X: 0.4137 Y: -0.8376 Z: 0.0339 Total: 0.9348
Dipole Moment: (Debye)
X: 1.0514 Y: -2.1289 Z: 0.0861 Total: 2.3760

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:34


2017
Module time:
user time = 5.31 seconds = 0.09 minutes
system time = 0.42 seconds = 0.01 minutes
total time = 5 seconds = 0.08 minutes
Total time:
user time = 38.27 seconds = 0.64 minutes
system time = 2.75 seconds = 0.05 minutes
total time = 35 seconds = 0.58 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:34 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071736906393 0.522310954088 14
.003074004780
H 0.806345857850 -0.699765023250 -1.178377514172 1
.007825032070
H -0.103300784253 -0.693729992870 1.195890940618 1
.007825032070
Nuclear repulsion = 28.246379050111905
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4936
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000103281258 -0.000165008905 -0.000050777471
2 -0.000073932538 0.000156463170 -0.000014703403
3 -0.000067710748 0.000100652835 0.000043264034
4 0.000037597519 -0.000089138528 0.000020259776

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:35


2017
Module time:
user time = 1.63 seconds = 0.03 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 39.90 seconds = 0.66 minutes
system time = 2.84 seconds = 0.05 minutes
total time = 36 seconds = 0.60 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 0.4087760995 0.0629691314 -1.1545611587
N -0.4459215088 0.1355631067 0.9870246594
H 1.5237728397 -1.3223642513 -2.2268107829
H -0.1952101916 -1.3109596967 2.2599063626
0.0001032813 -0.0001650089 -0.0000507775
-0.0000739325 0.0001564632 -0.0000147034
-0.0000677107 0.0001006528 0.0000432640
0.0000375975 -0.0000891385 0.0000202598
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.306982 1.220802
R(1,3) = 2.076556 1.098866
R(2,4) = 1.943068 1.028227
B(1,2,4) = 2.137548 122.472461
B(2,1,3) = 2.345160 134.367774
D(3,1,2,4) = -0.000000 -0.000000
Current energy : -93.9924729083
Energy change for the previous step:
Projected : -0.0000020714
Actual : -0.0000011622
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 4 3
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.00133
Projected energy change by RFO approximation: -0.0000001905
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
First geometry is closer to target in internal coordinates, so am using
that one.
First geometry has RMS(Delta(q)) = 1.80e-06
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
-----------------------------------------------------------------------
----
Coordinate Previous Force Change
New
---------- -------- ------ ------ --
----
1 R(1,2) = 1.220802 -0.000176 -0.000050 1.22
0753
2 R(1,3) = 1.098866 0.001041 0.000186 1.09
9052
3 R(2,4) = 1.028227 -0.000712 -0.000155 1.02
8072
4 B(1,2,4) = 122.472461 0.000008 0.064647 122.53
7108
5 B(2,1,3) = 134.367774 -0.000004 -0.030759 134.33
7015
6 D(3,1,2,4) = 0.000000 0.000000 0.000000 0.00
0000
-----------------------------------------------------------------------
----
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
------------------------------------------------------------------------------
---------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp
RMS Disp
------------------------------------------------------------------------------
---------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 *
o
------------------------------------------------------------------------------
---------------
5 -93.99247291 -1.16e-06 1.26e-04 * 7.94e-05 o 1.13e-03 *
5.45e-04 o ~
------------------------------------------------------------------------------
---------------

**** Optimization is complete! (in 5 steps) ****


==> Optimization Summary <==
Measures of convergence in internal coordinates in au.
------------------------------------------------------------------------------
--------------------------------- ~
Step Total Energy Delta E MAX Force RMS Force
MAX Disp RMS Disp ~
------------------------------------------------------------------------------
--------------------------------- ~
1 -93.983854604758 -93.983854604758 0.07753194 0.03452810
0.18068380 0.08641306 ~
2 -93.992103873534 -0.008249268776 0.00777224 0.00427558
0.05746429 0.02726792 ~
3 -93.992459688519 -0.000355814985 0.00146664 0.00078724
0.01056451 0.00476742 ~
4 -93.992471746085 -0.000012057567 0.00045192 0.00026658
0.00358257 0.00156050 ~
5 -93.992472908290 -0.000001162205 0.00012639 0.00007939
0.00112830 0.00054457 ~
------------------------------------------------------------------------------
--------------------------------- ~
Writing optimization data to binary file.
Final energy is -93.9924729082903
Final (previous) structure:
Cartesian Geometry (in Angstrom)
C 0.2163149953 0.0333218292 -0.6109674511
N -0.2359714993 0.0717369064 0.5223109541
H 0.8063458578 -0.6997650233 -1.1783775142
H -0.1033007843 -0.6937299929 1.1958909406
Saving final (previous) structure.
--------------------------
OPTKING Finished Execution
--------------------------
Final optimized geometry and variables:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
C 0.216314995296 0.033321829184 -0.610967451097
N -0.235971499277 0.071736906393 0.522310954088
H 0.806345857850 -0.699765023250 -1.178377514172
H -0.103300784253 -0.693729992870 1.195890940618
Cleaning optimization helper files.
hessian() will perform frequency computation by finite difference of analytic gr
adients.
-------------------------------------------------------------
Using finite-differences of gradients to determine vibrational frequencies and
normal modes. Resulting frequencies are only valid at stationary points.
Generating geometries for use with 3-point formula.
Displacement size will be 5.00e-03.
Number of atoms is 4.
Number of irreps is 1.
Number of SALCS is 6.
Index of salcs per irrep:
1 : 0 1 2 3 4 5
Number of SALC's per irrep:
Irrep 1: 6
Number of geometries (including reference) is 13.
Number of displacements per irrep:
Irrep 1: 12
-------------------------------------------------------------
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 1 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:35 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.215970359067 0.033356351921 -0.610744939804 12
.000000000000
N -0.235700263933 0.071747613975 0.522104483830 14
.003074004780
H 0.807670713883 -0.700005055175 -1.177824496040 1
.007825032070
H -0.104290754630 -0.694049792160 1.195557288723 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.16265 B = 1.30457 C = 1.18693 [cm
^-1]
Rotational constants: A = 394606.21125 B = 39109.93331 C = 35583.25052 [MH
z]
Nuclear repulsion = 28.253564704739137
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4937
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0609092163E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77608099939505 -8.87761e+01 7.53322e-02
@DF-UKS iter 2: -85.68994472840660 3.08614e+00 4.60032e-02 DIIS
@DF-UKS iter 3: -90.92153409458813 -5.23159e+00 4.57112e-02 DIIS
@DF-UKS iter 4: -93.41228093207955 -2.49075e+00 1.80317e-02 DIIS
@DF-UKS iter 5: -93.81337483638819 -4.01094e-01 1.04595e-02 DIIS
@DF-UKS iter 6: -93.97149547120625 -1.58121e-01 3.40447e-03 DIIS
@DF-UKS iter 7: -93.99187467627303 -2.03792e-02 5.50800e-04 DIIS
@DF-UKS iter 8: -93.99243879779631 -5.64122e-04 1.07552e-04 DIIS
@DF-UKS iter 9: -93.99246528878966 -2.64910e-05 2.82004e-05 DIIS
@DF-UKS iter 10: -93.99247060684550 -5.31806e-06 1.07152e-05 DIIS
@DF-UKS iter 11: -93.99247184334180 -1.23650e-06 3.68561e-06 DIIS
@DF-UKS iter 12: -93.99247200115852 -1.57817e-07 1.13301e-06 DIIS
@DF-UKS iter 13: -93.99247201412290 -1.29644e-08 3.70387e-07 DIIS
@DF-UKS iter 14: -93.99247201502686 -9.03967e-10 5.35695e-08 DIIS
@DF-UKS iter 15: -93.99247201505300 -2.61338e-11 2.76023e-08 DIIS
@DF-UKS iter 16: -93.99247201505661 -3.60956e-12 5.93165e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.270036341E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542700363E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340528 2A -10.236093 3A -0.938313
4A -0.622727 5A -0.541124 6A -0.376602
7A -0.365836 8A -0.214518
Alpha Virtual:
9A -0.030181 10A -0.010863 11A 0.015503
12A 0.056027 13A 0.068063 14A 0.078053
15A 0.118790 16A 0.135502 17A 0.154809
18A 0.163632 19A 0.165640 20A 0.246736
21A 0.262952 22A 0.366985 23A 0.454675
24A 0.527594 25A 0.527913 26A 0.605656
27A 0.653031 28A 0.774714 29A 0.811573
30A 0.852138 31A 0.875422 32A 1.070859
33A 1.106112 34A 1.191484 35A 1.268596
36A 1.368491 37A 1.475569 38A 1.547905
39A 1.611885 40A 1.804706 41A 1.949573
42A 2.132143 43A 2.276345 44A 2.303159
45A 2.456987 46A 2.534070 47A 2.555561
48A 2.649456 49A 2.801363 50A 2.865863
51A 2.960803 52A 3.191351 53A 3.584341
54A 3.854577 55A 4.151448 56A 4.836930
57A 23.944105 58A 35.624622
Beta Occupied:
1A -14.336680 2A -10.223818 3A -0.929258
4A -0.598166 5A -0.523241 6A -0.358480
7A -0.334298
Beta Virtual:
8A -0.081147 9A -0.016470 10A -0.008117
11A 0.017563 12A 0.061986 13A 0.070398
14A 0.079928 15A 0.123677 16A 0.144952
17A 0.161853 18A 0.164328 19A 0.169538
20A 0.251646 21A 0.267574 22A 0.379466
23A 0.472199 24A 0.538276 25A 0.547640
26A 0.627574 27A 0.670150 28A 0.793040
29A 0.812613 30A 0.856491 31A 0.889037
32A 1.087397 33A 1.112813 34A 1.231985
35A 1.304169 36A 1.385545 37A 1.494889
38A 1.571766 39A 1.631057 40A 1.821448
41A 1.968854 42A 2.162393 43A 2.291810
44A 2.325684 45A 2.479753 46A 2.544581
47A 2.575328 48A 2.676699 49A 2.812489
50A 2.878473 51A 2.999416 52A 3.207828
53A 3.598287 54A 3.855774 55A 4.167434
56A 4.843731 57A 23.957982 58A 35.628950
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247201505661
=> Energetics <=
Nuclear Repulsion Energy = 28.2535647047391372
One-Electron Energy = -181.9852563629314091
Two-Electron Energy = 70.2556399590644105
DFT Exchange-Correlation Energy = -10.5164203159287517
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924720150566060
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9993186
HONO-1 : 7 A 1.9988578
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011422
LUNO+1 : 10 A 0.0006814
LUNO+2 : 11 A 0.0001585
LUNO+3 : 12 A 0.0001222

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6601 Y: -1.3071 Z: 0.0151
Electronic Dipole Moment: (a.u.)
X: -0.2473 Y: 0.4697 Z: 0.0200
Dipole Moment: (a.u.)
X: 0.4128 Y: -0.8374 Z: 0.0352 Total: 0.9343
Dipole Moment: (Debye)
X: 1.0492 Y: -2.1286 Z: 0.0894 Total: 2.3748

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:43


2017
Module time:
user time = 8.44 seconds = 0.14 minutes
system time = 0.64 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 48.36 seconds = 0.81 minutes
system time = 3.49 seconds = 0.06 minutes
total time = 44 seconds = 0.73 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:43 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.215970359067 0.033356351921 -0.610744939804 12
.000000000000
N -0.235700263933 0.071747613975 0.522104483830 14
.003074004780
H 0.807670713883 -0.700005055175 -1.177824496040 1
.007825032070
H -0.104290754630 -0.694049792160 1.195557288723 1
.007825032070
Nuclear repulsion = 28.253564704739137
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4937
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000657443595 0.000154212891 0.001076506167
2 0.000400697718 0.000196363836 -0.000892195630
3 0.000259597696 -0.000216459862 -0.000174485599
4 -0.000003497069 -0.000131045707 -0.000011731425

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:44


2017
Module time:
user time = 1.65 seconds = 0.03 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 50.01 seconds = 0.83 minutes
system time = 3.58 seconds = 0.06 minutes
total time = 45 seconds = 0.75 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 2 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:44 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216659631526 0.033287306447 -0.611189962390 12
.000000000000
N -0.236242734622 0.071726198812 0.522517424345 14
.003074004780
H 0.805021001816 -0.699524991326 -1.178930532303 1
.007825032070
H -0.102310813875 -0.693410193579 1.196224592513 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.18417 B = 1.30258 C = 1.18546 [cm
^-1]
Rotational constants: A = 395251.50171 B = 39050.49871 C = 35539.26951 [MH
z]
Nuclear repulsion = 28.239192773792439
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4936
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0620852516E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77599821384121 -8.87760e+01 7.53382e-02
@DF-UKS iter 2: -85.70502820457551 3.07097e+00 4.59459e-02 DIIS
@DF-UKS iter 3: -90.90593448590727 -5.20091e+00 4.58214e-02 DIIS
@DF-UKS iter 4: -93.40559512360434 -2.49966e+00 1.81633e-02 DIIS
@DF-UKS iter 5: -93.81173599851952 -4.06141e-01 1.04997e-02 DIIS
@DF-UKS iter 6: -93.97098945941336 -1.59253e-01 3.44707e-03 DIIS
@DF-UKS iter 7: -93.99186088956793 -2.08714e-02 5.58529e-04 DIIS
@DF-UKS iter 8: -93.99243731319324 -5.76424e-04 1.10294e-04 DIIS
@DF-UKS iter 9: -93.99246439157628 -2.70784e-05 2.91934e-05 DIIS
@DF-UKS iter 10: -93.99246986896698 -5.47739e-06 1.09601e-05 DIIS
@DF-UKS iter 11: -93.99247119029849 -1.32133e-06 3.72710e-06 DIIS
@DF-UKS iter 12: -93.99247135340512 -1.63107e-07 1.16440e-06 DIIS
@DF-UKS iter 13: -93.99247136752554 -1.41204e-08 3.85483e-07 DIIS
@DF-UKS iter 14: -93.99247136850627 -9.80734e-10 5.57545e-08 DIIS
@DF-UKS iter 15: -93.99247136853418 -2.79101e-11 2.98720e-08 DIIS
@DF-UKS iter 16: -93.99247136853825 -4.06430e-12 6.22370e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.284607111E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542846071E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340638 2A -10.236239 3A -0.937858
4A -0.622954 5A -0.541283 6A -0.376413
7A -0.365519 8A -0.214753
Alpha Virtual:
9A -0.030531 10A -0.010821 11A 0.015493
12A 0.056067 13A 0.068056 14A 0.078042
15A 0.118836 16A 0.135726 17A 0.154782
18A 0.163595 19A 0.165715 20A 0.246697
21A 0.263030 22A 0.366464 23A 0.454951
24A 0.527562 25A 0.527910 26A 0.605440
27A 0.653090 28A 0.774819 29A 0.811621
30A 0.851902 31A 0.874686 32A 1.070905
33A 1.106137 34A 1.191528 35A 1.268427
36A 1.368135 37A 1.475236 38A 1.548395
39A 1.611586 40A 1.805520 41A 1.949583
42A 2.132387 43A 2.276195 44A 2.302765
45A 2.458002 46A 2.533593 47A 2.555279
48A 2.650326 49A 2.800941 50A 2.865081
51A 2.960201 52A 3.190845 53A 3.584629
54A 3.854302 55A 4.152375 56A 4.836046
57A 23.943717 58A 35.622712
Beta Occupied:
1A -14.336803 2A -10.223938 3A -0.928792
4A -0.598325 5A -0.523464 6A -0.358168
7A -0.334154
Beta Virtual:
8A -0.081252 9A -0.016801 10A -0.008091
11A 0.017544 12A 0.062028 13A 0.070392
14A 0.079927 15A 0.123715 16A 0.145112
17A 0.161858 18A 0.164281 19A 0.169580
20A 0.251593 21A 0.267632 22A 0.378982
23A 0.472441 24A 0.538299 25A 0.547629
26A 0.627362 27A 0.670288 28A 0.793160
29A 0.812636 30A 0.856279 31A 0.888223
32A 1.087423 33A 1.112800 34A 1.232130
35A 1.304113 36A 1.385131 37A 1.494496
38A 1.572282 39A 1.630703 40A 1.822206
41A 1.968833 42A 2.162706 43A 2.291615
44A 2.325238 45A 2.480764 46A 2.544103
47A 2.574958 48A 2.677373 49A 2.812095
50A 2.877733 51A 2.998927 52A 3.207321
53A 3.598583 54A 3.855468 55A 4.168320
56A 4.842843 57A 23.957622 58A 35.627026
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247136853825
=> Energetics <=
Nuclear Repulsion Energy = 28.2391927737924391
One-Electron Energy = -181.9570915727516081
Two-Electron Energy = 70.2415439546478808
DFT Exchange-Correlation Energy = -10.5161165242269625
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924713685382471
UHF NO Occupations:
HONO-2 : 6 A 1.9993091
HONO-1 : 7 A 1.9988584
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011416
LUNO+1 : 10 A 0.0006909
LUNO+2 : 11 A 0.0001576
LUNO+3 : 12 A 0.0001212

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6595 Y: -1.3060 Z: 0.0147
Electronic Dipole Moment: (a.u.)
X: -0.2449 Y: 0.4683 Z: 0.0179
Dipole Moment: (a.u.)
X: 0.4145 Y: -0.8377 Z: 0.0326 Total: 0.9352
Dipole Moment: (Debye)
X: 1.0536 Y: -2.1293 Z: 0.0829 Total: 2.3771

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:52


2017
Module time:
user time = 8.32 seconds = 0.14 minutes
system time = 0.66 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 58.33 seconds = 0.97 minutes
system time = 4.25 seconds = 0.07 minutes
total time = 53 seconds = 0.88 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:52 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216659631526 0.033287306447 -0.611189962390 12
.000000000000
N -0.236242734622 0.071726198812 0.522517424345 14
.003074004780
H 0.805021001816 -0.699524991326 -1.178930532303 1
.007825032070
H -0.102310813875 -0.693410193579 1.196224592513 1
.007825032070
Nuclear repulsion = 28.239192773792439
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4936
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000863236490 -0.000486241919 -0.001175971436
2 -0.000547577130 0.000117459575 0.000858088764
3 -0.000395322974 0.000419749594 0.000262936778
4 0.000078781439 -0.000048102773 0.000052941349

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:34:53


2017
Module time:
user time = 1.61 seconds = 0.03 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 59.94 seconds = 1.00 minutes
system time = 4.34 seconds = 0.07 minutes
total time = 54 seconds = 0.90 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 3 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:34:53 2017
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.032978984522 -0.610898588344 12
.000000000000
N -0.235967017584 0.071934637660 0.522352934296 14
.003074004780
H 0.806494075346 -0.697878579710 -1.179013510251 1
.007825032070
H -0.103511271962 -0.694281591234 1.195123711978 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.19773 B = 1.30356 C = 1.18638 [cm
^-1]
Rotational constants: A = 395658.08625 B = 39079.85659 C = 35566.86135 [MH
z]
Nuclear repulsion = 28.249792748586348
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4952
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0616480320E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77739107001622 -8.87774e+01 7.53330e-02
@DF-UKS iter 2: -85.70230516863737 3.07509e+00 4.59660e-02 DIIS
@DF-UKS iter 3: -90.91442802435304 -5.21212e+00 4.57672e-02 DIIS
@DF-UKS iter 4: -93.40891026066737 -2.49448e+00 1.81035e-02 DIIS
@DF-UKS iter 5: -93.81239234828732 -4.03482e-01 1.04835e-02 DIIS
@DF-UKS iter 6: -93.97130854084480 -1.58916e-01 3.42028e-03 DIIS
@DF-UKS iter 7: -93.99186936058503 -2.05608e-02 5.54089e-04 DIIS
@DF-UKS iter 8: -93.99243780966623 -5.68449e-04 1.09436e-04 DIIS
@DF-UKS iter 9: -93.99246462787424 -2.68182e-05 2.89652e-05 DIIS
@DF-UKS iter 10: -93.99247003872574 -5.41085e-06 1.08743e-05 DIIS
@DF-UKS iter 11: -93.99247133801990 -1.29929e-06 3.70582e-06 DIIS
@DF-UKS iter 12: -93.99247149881344 -1.60794e-07 1.14601e-06 DIIS
@DF-UKS iter 13: -93.99247151224563 -1.34322e-08 3.74742e-07 DIIS
@DF-UKS iter 14: -93.99247151318313 -9.37504e-10 5.38696e-08 DIIS
@DF-UKS iter 15: -93.99247151320979 -2.66596e-11 2.77325e-08 DIIS
@DF-UKS iter 16: -93.99247151321345 -3.65219e-12 6.05082e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.276471069E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542764711E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340575 2A -10.236068 3A -0.938101
4A -0.622895 5A -0.541389 6A -0.376541
7A -0.365670 8A -0.214507
Alpha Virtual:
9A -0.030367 10A -0.010815 11A 0.015491
12A 0.056045 13A 0.068054 14A 0.078037
15A 0.118838 16A 0.135738 17A 0.154838
18A 0.163631 19A 0.165732 20A 0.246654
21A 0.263083 22A 0.366630 23A 0.455058
24A 0.527654 25A 0.527885 26A 0.605575
27A 0.653184 28A 0.774868 29A 0.811628
30A 0.852018 31A 0.875142 32A 1.071006
33A 1.106121 34A 1.191533 35A 1.268798
36A 1.367836 37A 1.474908 38A 1.549006
39A 1.611652 40A 1.805681 41A 1.949560
42A 2.133185 43A 2.276601 44A 2.303062
45A 2.458579 46A 2.534150 47A 2.555290
48A 2.650931 49A 2.801138 50A 2.865839
51A 2.959933 52A 3.190667 53A 3.584921
54A 3.854555 55A 4.153082 56A 4.836291
57A 23.945463 58A 35.623719
Beta Occupied:
1A -14.336742 2A -10.223773 3A -0.929039
4A -0.598258 5A -0.523584 6A -0.358321
7A -0.334314
Beta Virtual:
8A -0.081027 9A -0.016654 10A -0.008082
11A 0.017542 12A 0.062003 13A 0.070391
14A 0.079922 15A 0.123731 16A 0.145122
17A 0.161938 18A 0.164318 19A 0.169576
20A 0.251539 21A 0.267682 22A 0.379144
23A 0.472556 24A 0.538274 25A 0.547692
26A 0.627545 27A 0.670357 28A 0.793204
29A 0.812647 30A 0.856353 31A 0.888718
32A 1.087515 33A 1.112788 34A 1.232140
35A 1.304520 36A 1.384809 37A 1.494161
38A 1.572898 39A 1.630788 40A 1.822330
41A 1.968815 42A 2.163474 43A 2.292022
44A 2.325522 45A 2.481364 46A 2.544663
47A 2.574933 48A 2.677986 49A 2.812284
50A 2.878519 51A 2.998637 52A 3.207134
53A 3.598888 54A 3.855726 55A 4.169011
56A 4.843088 57A 23.959361 58A 35.628031
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247151321345
=> Energetics <=
Nuclear Repulsion Energy = 28.2497927485863478
One-Electron Energy = -181.9774976235822237
Two-Electron Energy = 70.2518154167057958
DFT Exchange-Correlation Energy = -10.5165820549233544
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924715132134452
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9993123
HONO-1 : 7 A 1.9988592
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011408
LUNO+1 : 10 A 0.0006877
LUNO+2 : 11 A 0.0001575
LUNO+3 : 12 A 0.0001213

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6597 Y: -1.3053 Z: 0.0136
Electronic Dipole Moment: (a.u.)
X: -0.2455 Y: 0.4677 Z: 0.0185
Dipole Moment: (a.u.)
X: 0.4142 Y: -0.8376 Z: 0.0321 Total: 0.9350
Dipole Moment: (Debye)
X: 1.0527 Y: -2.1290 Z: 0.0816 Total: 2.3765

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:01


2017
Module time:
user time = 8.36 seconds = 0.14 minutes
system time = 0.63 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 68.31 seconds = 1.14 minutes
system time = 4.97 seconds = 0.08 minutes
total time = 62 seconds = 1.03 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:01 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.032978984522 -0.610898588344 12
.000000000000
N -0.235967017584 0.071934637660 0.522352934296 14
.003074004780
H 0.806494075346 -0.697878579710 -1.179013510251 1
.007825032070
H -0.103511271962 -0.694281591234 1.195123711978 1
.007825032070
Nuclear repulsion = 28.249792748586348
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4952
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000349536887 -0.000756211271 -0.000174619468
2 -0.000038347308 0.000282788641 -0.000019371552
3 -0.000332417706 0.000554372750 0.000261789811
4 0.000020569164 -0.000078009671 -0.000069695785

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:03


2017
Module time:
user time = 1.63 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
Total time:
user time = 69.94 seconds = 1.17 minutes
system time = 5.07 seconds = 0.08 minutes
total time = 64 seconds = 1.07 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 4 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:03 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033664673846 -0.611036313850 12
.000000000000
N -0.235975980970 0.071539175127 0.522268973879 14
.003074004780
H 0.806197640353 -0.701651466791 -1.177741518092 1
.007825032070
H -0.103090296544 -0.693178394505 1.196658169258 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.14913 B = 1.30359 C = 1.18601 [cm
^-1]
Rotational constants: A = 394200.92879 B = 39080.55186 C = 35555.62231 [MH
z]
Nuclear repulsion = 28.242950908184699
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4941
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0613532602E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77468843437934 -8.87747e+01 7.53374e-02
@DF-UKS iter 2: -85.69268409390602 3.08200e+00 4.59830e-02 DIIS
@DF-UKS iter 3: -90.91309605754486 -5.22041e+00 4.57652e-02 DIIS
@DF-UKS iter 4: -93.40899521979335 -2.49590e+00 1.80910e-02 DIIS
@DF-UKS iter 5: -93.81273665680126 -4.03741e-01 1.04752e-02 DIIS
@DF-UKS iter 6: -93.97117952242156 -1.58443e-01 3.43117e-03 DIIS
@DF-UKS iter 7: -93.99186701867265 -2.06875e-02 5.55143e-04 DIIS
@DF-UKS iter 8: -93.99243892387402 -5.71905e-04 1.08386e-04 DIIS
@DF-UKS iter 9: -93.99246566482984 -2.67410e-05 2.84248e-05 DIIS
@DF-UKS iter 10: -93.99247104765180 -5.38282e-06 1.08060e-05 DIIS
@DF-UKS iter 11: -93.99247230685145 -1.25920e-06 3.70633e-06 DIIS
@DF-UKS iter 12: -93.99247246694944 -1.60098e-07 1.15057e-06 DIIS
@DF-UKS iter 13: -93.99247248057401 -1.36246e-08 3.81502e-07 DIIS
@DF-UKS iter 14: -93.99247248152219 -9.48177e-10 5.56895e-08 DIIS
@DF-UKS iter 15: -93.99247248154946 -2.72706e-11 2.96487e-08 DIIS
@DF-UKS iter 16: -93.99247248155334 -3.87956e-12 6.19478e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.278118465E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542781185E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340592 2A -10.236264 3A -0.938070
4A -0.622786 5A -0.541018 6A -0.376474
7A -0.365684 8A -0.214764
Alpha Virtual:
9A -0.030345 10A -0.010869 11A 0.015505
12A 0.056048 13A 0.068065 14A 0.078057
15A 0.118788 16A 0.135490 17A 0.154752
18A 0.163596 19A 0.165623 20A 0.246779
21A 0.262898 22A 0.366819 23A 0.454568
24A 0.527527 25A 0.527916 26A 0.605521
27A 0.652937 28A 0.774666 29A 0.811566
30A 0.852024 31A 0.874964 32A 1.070755
33A 1.106126 34A 1.191482 35A 1.268225
36A 1.368792 37A 1.475892 38A 1.547296
39A 1.611820 40A 1.804544 41A 1.949591
42A 2.131342 43A 2.275938 44A 2.302866
45A 2.456410 46A 2.533513 47A 2.555551
48A 2.648854 49A 2.801166 50A 2.865108
51A 2.961070 52A 3.191530 53A 3.584044
54A 3.854323 55A 4.150743 56A 4.836683
57A 23.942365 58A 35.623612
Beta Occupied:
1A -14.336741 2A -10.223983 3A -0.929011
4A -0.598232 5A -0.523121 6A -0.358328
7A -0.334137
Beta Virtual:
8A -0.081372 9A -0.016616 10A -0.008126
11A 0.017565 12A 0.062011 13A 0.070399
14A 0.079933 15A 0.123662 16A 0.144942
17A 0.161773 18A 0.164291 19A 0.169541
20A 0.251700 21A 0.267525 22A 0.379305
23A 0.472084 24A 0.538301 25A 0.547578
26A 0.627392 27A 0.670080 28A 0.792997
29A 0.812602 30A 0.856418 31A 0.888541
32A 1.087303 33A 1.112823 34A 1.231976
35A 1.303763 36A 1.385869 37A 1.495218
38A 1.571150 39A 1.630974 40A 1.821325
41A 1.968868 42A 2.161622 43A 2.291402
44A 2.325405 45A 2.479154 46A 2.544018
47A 2.575354 48A 2.676088 49A 2.812301
50A 2.877690 51A 2.999705 52A 3.208017
53A 3.597978 54A 3.855515 55A 4.166745
56A 4.843484 57A 23.956249 58A 35.627943
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247248155334
=> Energetics <=
Nuclear Repulsion Energy = 28.2429509081846994
One-Electron Energy = -181.9648254240744905
Two-Electron Energy = 70.2453556363686857
DFT Exchange-Correlation Energy = -10.5159536020322335
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924724815533352
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9993155
HONO-1 : 7 A 1.9988571
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011429
LUNO+1 : 10 A 0.0006845
LUNO+2 : 11 A 0.0001587
LUNO+3 : 12 A 0.0001222

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6598 Y: -1.3078 Z: 0.0162
Electronic Dipole Moment: (a.u.)
X: -0.2467 Y: 0.4703 Z: 0.0195
Dipole Moment: (a.u.)
X: 0.4131 Y: -0.8375 Z: 0.0357 Total: 0.9346
Dipole Moment: (Debye)
X: 1.0501 Y: -2.1288 Z: 0.0907 Total: 2.3754

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:10


2017
Module time:
user time = 8.34 seconds = 0.14 minutes
system time = 0.64 seconds = 0.01 minutes
total time = 7 seconds = 0.12 minutes
Total time:
user time = 78.29 seconds = 1.30 minutes
system time = 5.71 seconds = 0.10 minutes
total time = 71 seconds = 1.18 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:10 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033664673846 -0.611036313850 12
.000000000000
N -0.235975980970 0.071539175127 0.522268973879 14
.003074004780
H 0.806197640353 -0.701651466791 -1.177741518092 1
.007825032070
H -0.103090296544 -0.693178394505 1.196658169258 1
.007825032070
Nuclear repulsion = 28.242950908184699
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4941
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000141251899 0.000425902060 0.000070532981
2 -0.000109788426 0.000030995893 -0.000010113759
3 0.000195328138 -0.000352997036 -0.000172959772
4 0.000054839283 -0.000100906248 0.000110522557

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:12


2017
Module time:
user time = 1.62 seconds = 0.03 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
Total time:
user time = 79.91 seconds = 1.33 minutes
system time = 5.80 seconds = 0.10 minutes
total time = 73 seconds = 1.22 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 5 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:12 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.611468711113 12
.000000000000
N -0.235961788729 0.071751580219 0.522675610337 14
.003074004780
H 0.807100903584 -0.699626759934 -1.177612122406 1
.007825032070
H -0.104190751753 -0.694072139460 1.196027304325 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.16820 B = 1.30233 C = 1.18512 [cm
^-1]
Rotational constants: A = 394772.82041 B = 39042.90730 C = 35529.10233 [MH
z]
Nuclear repulsion = 28.234641954336663
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4956
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0621252311E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77502645629180 -8.87750e+01 7.53396e-02
@DF-UKS iter 2: -85.70388462187086 3.07114e+00 4.59466e-02 DIIS
@DF-UKS iter 3: -90.90384777781924 -5.19996e+00 4.58315e-02 DIIS
@DF-UKS iter 4: -93.40507353947537 -2.50123e+00 1.81705e-02 DIIS
@DF-UKS iter 5: -93.81173728650801 -4.06664e-01 1.04994e-02 DIIS
@DF-UKS iter 6: -93.97089504843161 -1.59158e-01 3.45515e-03 DIIS
@DF-UKS iter 7: -93.99185920572101 -2.09642e-02 5.59455e-04 DIIS
@DF-UKS iter 8: -93.99243758286163 -5.78377e-04 1.10072e-04 DIIS
@DF-UKS iter 9: -93.99246464685095 -2.70640e-05 2.90771e-05 DIIS
@DF-UKS iter 10: -93.99247011905261 -5.47220e-06 1.09373e-05 DIIS
@DF-UKS iter 11: -93.99247143043304 -1.31138e-06 3.73124e-06 DIIS
@DF-UKS iter 12: -93.99247159373935 -1.63306e-07 1.16857e-06 DIIS
@DF-UKS iter 13: -93.99247160794935 -1.42100e-08 3.87347e-07 DIIS
@DF-UKS iter 14: -93.99247160893830 -9.88948e-10 5.58127e-08 DIIS
@DF-UKS iter 15: -93.99247160896607 -2.77680e-11 2.98793e-08 DIIS
@DF-UKS iter 16: -93.99247160897012 -4.05009e-12 6.23460e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.287167582E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542871676E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340660 2A -10.236335 3A -0.937786
4A -0.622942 5A -0.541160 6A -0.376362
7A -0.365482 8A -0.214884
Alpha Virtual:
9A -0.030569 10A -0.010836 11A 0.015497
12A 0.056074 13A 0.068059 14A 0.078048
15A 0.118823 16A 0.135660 17A 0.154745
18A 0.163576 19A 0.165682 20A 0.246741
21A 0.262969 22A 0.366467 23A 0.454798
24A 0.527515 25A 0.527915 26A 0.605390
27A 0.653002 28A 0.774755 29A 0.811603
30A 0.851871 31A 0.874522 32A 1.070812
33A 1.106142 34A 1.191515 35A 1.268183
36A 1.368458 37A 1.475574 38A 1.547798
39A 1.611612 40A 1.805188 41A 1.949596
42A 2.131704 43A 2.275918 44A 2.302640
45A 2.457300 46A 2.533283 47A 2.555341
48A 2.649636 49A 2.800896 50A 2.864692
51A 2.960562 52A 3.191110 53A 3.584328
54A 3.854176 55A 4.151591 56A 4.836084
57A 23.942464 58A 35.622418
Beta Occupied:
1A -14.336819 2A -10.224035 3A -0.928719
4A -0.598335 5A -0.523315 6A -0.358130
7A -0.334066
Beta Virtual:
8A -0.081400 9A -0.016829 10A -0.008104
11A 0.017550 12A 0.062036 13A 0.070395
14A 0.079931 15A 0.123694 16A 0.145064
17A 0.161794 18A 0.164264 19A 0.169571
20A 0.251648 21A 0.267579 22A 0.378980
23A 0.472290 24A 0.538313 25A 0.547584
26A 0.627275 27A 0.670199 28A 0.793095
29A 0.812621 30A 0.856275 31A 0.888049
32A 1.087343 33A 1.112812 34A 1.232085
35A 1.303813 36A 1.385487 37A 1.494853
38A 1.571674 39A 1.630729 40A 1.821919
41A 1.968851 42A 2.162029 43A 2.291349
44A 2.325137 45A 2.480045 46A 2.543789
47A 2.575070 48A 2.676727 49A 2.812049
50A 2.877311 51A 2.999276 52A 3.207595
53A 3.598271 54A 3.855346 55A 4.167559
56A 4.842881 57A 23.956367 58A 35.626738
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247160897012
=> Energetics <=
Nuclear Repulsion Energy = 28.2346419543366629
One-Electron Energy = -181.9484586892151299
Two-Electron Energy = 70.2371780292335472
DFT Exchange-Correlation Energy = -10.5158329033252045
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924716089701207

UHF NO Occupations:
HONO-2 : 6 A 1.9993091
HONO-1 : 7 A 1.9988577
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011423
LUNO+1 : 10 A 0.0006909
LUNO+2 : 11 A 0.0001580
LUNO+3 : 12 A 0.0001215

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6596 Y: -1.3068 Z: 0.0157
Electronic Dipole Moment: (a.u.)
X: -0.2459 Y: 0.4688 Z: 0.0177
Dipole Moment: (a.u.)
X: 0.4138 Y: -0.8380 Z: 0.0334 Total: 0.9352
Dipole Moment: (Debye)
X: 1.0517 Y: -2.1300 Z: 0.0850 Total: 2.3770

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:19


2017
Module time:
user time = 8.32 seconds = 0.14 minutes
system time = 0.62 seconds = 0.01 minutes
total time = 7 seconds = 0.12 minutes
Total time:
user time = 88.24 seconds = 1.47 minutes
system time = 6.43 seconds = 0.11 minutes
total time = 80 seconds = 1.33 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:19 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.611468711113 12
.000000000000
N -0.235961788729 0.071751580219 0.522675610337 14
.003074004780
H 0.807100903584 -0.699626759934 -1.177612122406 1
.007825032070
H -0.104190751753 -0.694072139460 1.196027304325 1
.007825032070
Nuclear repulsion = 28.234641954336663
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4956
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000572479222 -0.000265146162 -0.001491863995
2 -0.000411862822 0.000155817591 0.001202666956
3 -0.000129994932 0.000226431886 0.000207458956
4 -0.000031276345 -0.000114070494 0.000079804109

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:21


2017
Module time:
user time = 1.61 seconds = 0.03 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
Total time:
user time = 89.85 seconds = 1.50 minutes
system time = 6.52 seconds = 0.11 minutes
total time = 82 seconds = 1.37 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 6 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:21 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610466191081 12
.000000000000
N -0.235981209826 0.071722232568 0.521946297838 14
.003074004780
H 0.805590812115 -0.699903286567 -1.179142905937 1
.007825032070
H -0.102410816753 -0.693387846279 1.195754576911 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.17865 B = 1.30482 C = 1.18727 [cm
^-1]
Rotational constants: A = 395085.84890 B = 39117.54541 C = 35593.44213 [MH
z]
Nuclear repulsion = 28.258122668965566
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4923
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0608660921E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77705207218681 -8.87771e+01 7.53309e-02
@DF-UKS iter 2: -85.69109332128141 3.08596e+00 4.60025e-02 DIIS
@DF-UKS iter 3: -90.92361439396792 -5.23252e+00 4.57011e-02 DIIS
@DF-UKS iter 4: -93.41280155549809 -2.48919e+00 1.80244e-02 DIIS
@DF-UKS iter 5: -93.81337202397529 -4.00570e-01 1.04598e-02 DIIS
@DF-UKS iter 6: -93.97158757731771 -1.58216e-01 3.39647e-03 DIIS
@DF-UKS iter 7: -93.99187625273936 -2.02887e-02 5.49858e-04 DIIS
@DF-UKS iter 8: -93.99243843073317 -5.62178e-04 1.07767e-04 DIIS
@DF-UKS iter 9: -93.99246493343514 -2.65027e-05 2.83187e-05 DIIS
@DF-UKS iter 10: -93.99247025476183 -5.32133e-06 1.07473e-05 DIIS
@DF-UKS iter 11: -93.99247150325357 -1.24849e-06 3.68215e-06 DIIS
@DF-UKS iter 12: -93.99247166096271 -1.57709e-07 1.12889e-06 DIIS
@DF-UKS iter 13: -93.99247167384397 -1.28813e-08 3.68358e-07 DIIS
@DF-UKS iter 14: -93.99247167474012 -8.96151e-10 5.34502e-08 DIIS
@DF-UKS iter 15: -93.99247167476619 -2.60769e-11 2.75360e-08 DIIS
@DF-UKS iter 16: -93.99247167476967 -3.48166e-12 5.90341e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.267460787E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542674608E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340507 2A -10.235998 3A -0.938385
4A -0.622738 5A -0.541248 6A -0.376653
7A -0.365873 8A -0.214387
Alpha Virtual:
9A -0.030144 10A -0.010847 11A 0.015499
12A 0.056020 13A 0.068060 14A 0.078046
15A 0.118803 16A 0.135569 17A 0.154846
18A 0.163650 19A 0.165673 20A 0.246692
21A 0.263014 22A 0.366980 23A 0.454828
24A 0.527653 25A 0.527896 26A 0.605706
27A 0.653118 28A 0.774778 29A 0.811591
30A 0.852165 31A 0.875591 32A 1.070950
33A 1.106107 34A 1.191498 35A 1.268841
36A 1.368168 37A 1.475232 38A 1.548504
39A 1.611860 40A 1.805040 41A 1.949560
42A 2.132824 43A 2.276621 44A 2.303290
45A 2.457696 46A 2.534380 47A 2.555495
48A 2.650146 49A 2.801408 50A 2.866247
51A 2.960442 52A 3.191082 53A 3.584643
54A 3.854703 55A 4.152232 56A 4.836897
57A 23.945355 58A 35.624918
Beta Occupied:
1A -14.336664 2A -10.223720 3A -0.929331
4A -0.598154 5A -0.523391 6A -0.358519
7A -0.334386
Beta Virtual:
8A -0.080999 9A -0.016441 10A -0.008104
11A 0.017557 12A 0.061978 13A 0.070395
14A 0.079923 15A 0.123699 16A 0.145001
17A 0.161917 18A 0.164345 19A 0.169546
20A 0.251591 21A 0.267628 22A 0.379467
23A 0.472350 24A 0.538262 25A 0.547686
26A 0.627662 27A 0.670239 28A 0.793105
29A 0.812628 30A 0.856492 31A 0.889215
32A 1.087475 33A 1.112801 34A 1.232029
35A 1.304471 36A 1.385190 37A 1.494531
38A 1.572375 39A 1.631033 40A 1.821738
41A 1.968837 42A 2.163068 43A 2.292076
44A 2.325791 45A 2.480479 46A 2.544892
47A 2.575211 48A 2.677345 49A 2.812534
50A 2.878890 51A 2.999068 52A 3.207551
53A 3.598601 54A 3.855896 55A 4.168195
56A 4.843698 57A 23.959234 58A 35.629241
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247167476967
=> Energetics <=
Nuclear Repulsion Energy = 28.2581226689655658
One-Electron Energy = -181.9939038131509506
Two-Electron Energy = 70.2600136466650298
DFT Exchange-Correlation Energy = -10.5167041772493288
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924716747696749
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9993186
HONO-1 : 7 A 1.9988585
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011415
LUNO+1 : 10 A 0.0006814
LUNO+2 : 11 A 0.0001581
LUNO+3 : 12 A 0.0001220

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6599 Y: -1.3064 Z: 0.0141
Electronic Dipole Moment: (a.u.)
X: -0.2464 Y: 0.4692 Z: 0.0203
Dipole Moment: (a.u.)
X: 0.4135 Y: -0.8372 Z: 0.0343 Total: 0.9344
Dipole Moment: (Debye)
X: 1.0511 Y: -2.1278 Z: 0.0872 Total: 2.3749

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:28


2017
Module time:
user time = 8.32 seconds = 0.14 minutes
system time = 0.61 seconds = 0.01 minutes
total time = 7 seconds = 0.12 minutes
Total time:
user time = 98.18 seconds = 1.64 minutes
system time = 7.14 seconds = 0.12 minutes
total time = 89 seconds = 1.48 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:28 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610466191081 12
.000000000000
N -0.235981209826 0.071722232568 0.521946297838 14
.003074004780
H 0.805590812115 -0.699903286567 -1.179142905937 1
.007825032070
H -0.102410816753 -0.693387846279 1.195754576911 1
.007825032070
Nuclear repulsion = 28.258122668965566
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4923
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000368466669 -0.000064454898 0.001397167854
2 0.000266479178 0.000157138311 -0.001238508177
3 -0.000005661530 -0.000025386931 -0.000121568626
4 0.000106776067 -0.000064392391 -0.000039068237

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:30


2017
Module time:
user time = 1.65 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
Total time:
user time = 99.83 seconds = 1.66 minutes
system time = 7.24 seconds = 0.12 minutes
total time = 91 seconds = 1.52 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 7 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:30 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.236106128732 0.071908833839 0.522434211923 14
.003074004780
H 0.807297826106 -0.700997031850 -1.179227324168 1
.007825032070
H -0.102382163712 -0.694886804424 1.195028163068 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.13058 B = 1.30322 C = 1.18555 [cm
^-1]
Rotational constants: A = 393644.98929 B = 39069.58330 C = 35542.01008 [MH
z]
Nuclear repulsion = 28.236465363616990
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4950
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0631371501E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77270040507271 -8.87727e+01 7.53418e-02
@DF-UKS iter 2: -85.68605905167540 3.08664e+00 4.59886e-02 DIIS
@DF-UKS iter 3: -90.90809508185372 -5.22204e+00 4.57931e-02 DIIS
@DF-UKS iter 4: -93.40720084298668 -2.49911e+00 1.81180e-02 DIIS
@DF-UKS iter 5: -93.81281520337365 -4.05614e-01 1.04733e-02 DIIS
@DF-UKS iter 6: -93.97095149309672 -1.58136e-01 3.45068e-03 DIIS
@DF-UKS iter 7: -93.99185845875441 -2.09070e-02 5.59391e-04 DIIS
@DF-UKS iter 8: -93.99243776763883 -5.79309e-04 1.07839e-04 DIIS
@DF-UKS iter 9: -93.99246425202516 -2.64844e-05 2.80925e-05 DIIS
@DF-UKS iter 10: -93.99246954380249 -5.29178e-06 1.07336e-05 DIIS
@DF-UKS iter 11: -93.99247077327308 -1.22947e-06 3.69399e-06 DIIS
@DF-UKS iter 12: -93.99247093179815 -1.58525e-07 1.15730e-06 DIIS
@DF-UKS iter 13: -93.99247094572345 -1.39253e-08 3.86412e-07 DIIS
@DF-UKS iter 14: -93.99247094669489 -9.71440e-10 5.76039e-08 DIIS
@DF-UKS iter 15: -93.99247094672332 -2.84217e-11 3.05436e-08 DIIS
@DF-UKS iter 16: -93.99247094672756 -4.24905e-12 6.48333e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.284102160E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542841022E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340644 2A -10.236388 3A -0.938063
4A -0.622503 5A -0.540894 6A -0.376486
7A -0.365651 8A -0.214800
Alpha Virtual:
9A -0.030384 10A -0.010901 11A 0.015468
12A 0.056021 13A 0.068045 14A 0.078044
15A 0.118727 16A 0.135368 17A 0.154759
18A 0.163615 19A 0.165515 20A 0.246482
21A 0.262961 22A 0.366657 23A 0.454416
24A 0.527266 25A 0.527845 26A 0.605438
27A 0.652582 28A 0.774554 29A 0.811607
30A 0.852080 31A 0.874908 32A 1.070751
33A 1.106160 34A 1.191192 35A 1.268658
36A 1.367678 37A 1.474216 38A 1.547712
39A 1.611900 40A 1.803841 41A 1.948366
42A 2.131421 43A 2.276601 44A 2.303145
45A 2.456500 46A 2.532941 47A 2.555276
48A 2.649225 49A 2.800939 50A 2.865436
51A 2.960029 52A 3.189583 53A 3.582506
54A 3.854365 55A 4.152351 56A 4.834849
57A 23.941896 58A 35.622889
Beta Occupied:
1A -14.336819 2A -10.224093 3A -0.929020
4A -0.597892 5A -0.523019 6A -0.358308
7A -0.334295
Beta Virtual:
8A -0.081352 9A -0.016667 10A -0.008152
11A 0.017531 12A 0.061993 13A 0.070385
14A 0.079931 15A 0.123629 16A 0.144847
17A 0.161783 18A 0.164301 19A 0.169387
20A 0.251438 21A 0.267505 22A 0.379150
23A 0.471941 24A 0.538250 25A 0.547309
26A 0.627499 27A 0.669600 28A 0.792891
29A 0.812620 30A 0.856431 31A 0.888445
32A 1.087306 33A 1.112821 34A 1.231759
35A 1.304285 36A 1.384723 37A 1.493506
38A 1.571552 39A 1.631166 40A 1.820600
41A 1.967612 42A 2.161722 43A 2.292006
44A 2.325680 45A 2.479214 46A 2.543430
47A 2.575045 48A 2.676465 49A 2.812082
50A 2.878040 51A 2.998697 52A 3.206065
53A 3.596417 54A 3.855523 55A 4.168255
56A 4.841638 57A 23.955794 58A 35.627192
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247094672756
=> Energetics <=
Nuclear Repulsion Energy = 28.2364653636169898
One-Electron Energy = -181.9524607787530783
Two-Electron Energy = 70.2390771839612427
DFT Exchange-Correlation Energy = -10.5155527155527100
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924709467275648
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9993103
HONO-1 : 7 A 1.9988594
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011406
LUNO+1 : 10 A 0.0006897
LUNO+2 : 11 A 0.0001582
LUNO+3 : 12 A 0.0001226

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6615 Y: -1.3088 Z: 0.0133
Electronic Dipole Moment: (a.u.)
X: -0.2474 Y: 0.4711 Z: 0.0195
Dipole Moment: (a.u.)
X: 0.4141 Y: -0.8377 Z: 0.0328 Total: 0.9351
Dipole Moment: (Debye)
X: 1.0526 Y: -2.1293 Z: 0.0834 Total: 2.3767

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:38


2017
Module time:
user time = 8.62 seconds = 0.14 minutes
system time = 0.64 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 108.46 seconds = 1.81 minutes
system time = 7.88 seconds = 0.13 minutes
total time = 99 seconds = 1.65 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:38 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.236106128732 0.071908833839 0.522434211923 14
.003074004780
H 0.807297826106 -0.700997031850 -1.179227324168 1
.007825032070
H -0.102382163712 -0.694886804424 1.195028163068 1
.007825032070
Nuclear repulsion = 28.236465363616990
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4950
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000344221987 0.000422835498 0.000337048422
2 -0.000275186851 0.000536256178 0.000005693888
3 0.000494399189 -0.000581028749 -0.000519557495
4 0.000124289802 -0.000375323874 0.000175047280

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:39


2017
Module time:
user time = 1.71 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 110.17 seconds = 1.84 minutes
system time = 7.98 seconds = 0.13 minutes
total time = 100 seconds = 1.67 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 8 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:39 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235836869823 0.071564978948 0.522187696252 14
.003074004780
H 0.805393889593 -0.698533014651 -1.177527704176 1
.007825032070
H -0.104219404794 -0.692573181315 1.196753718168 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.21654 B = 1.30393 C = 1.18684 [cm
^-1]
Rotational constants: A = 396221.87189 B = 39090.81802 C = 35580.48605 [MH
z]
Nuclear repulsion = 28.256298556149893
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4971
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0598555223E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77938717125235 -8.87794e+01 7.53286e-02
@DF-UKS iter 2: -85.70895377411071 3.07043e+00 4.59604e-02 DIIS
@DF-UKS iter 3: -90.91940726985702 -5.21045e+00 4.57393e-02 DIIS
@DF-UKS iter 4: -93.41068852924698 -2.49128e+00 1.80768e-02 DIIS
@DF-UKS iter 5: -93.81231762076229 -4.01629e-01 1.04852e-02 DIIS
@DF-UKS iter 6: -93.97152823928306 -1.59211e-01 3.40116e-03 DIIS
@DF-UKS iter 7: -93.99187513034686 -2.03469e-02 5.50019e-04 DIIS
@DF-UKS iter 8: -93.99243656224571 -5.61432e-04 1.09976e-04 DIIS
@DF-UKS iter 9: -93.99246363413356 -2.70719e-05 2.93212e-05 DIIS
@DF-UKS iter 10: -93.99246914503603 -5.51090e-06 1.09353e-05 DIIS
@DF-UKS iter 11: -93.99247047234907 -1.32731e-06 3.71722e-06 DIIS
@DF-UKS iter 12: -93.99247063456082 -1.62212e-07 1.14078e-06 DIIS
@DF-UKS iter 13: -93.99247064772734 -1.31665e-08 3.70141e-07 DIIS
@DF-UKS iter 14: -93.99247064864629 -9.18945e-10 5.34033e-08 DIIS
@DF-UKS iter 15: -93.99247064867237 -2.60769e-11 2.64352e-08 DIIS
@DF-UKS iter 16: -93.99247064867576 -3.39639e-12 6.36536e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.270504988E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542705050E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340523 2A -10.235944 3A -0.938109
4A -0.623177 5A -0.541515 6A -0.376529
7A -0.365704 8A -0.214471
Alpha Virtual:
9A -0.030328 10A -0.010784 11A 0.015527
12A 0.056072 13A 0.068074 14A 0.078050
15A 0.118898 16A 0.135858 17A 0.154832
18A 0.163611 19A 0.165843 20A 0.246951
21A 0.263024 22A 0.366792 23A 0.455212
24A 0.527931 25A 0.527940 26A 0.605654
27A 0.653546 28A 0.774982 29A 0.811587
30A 0.851964 31A 0.875196 32A 1.071010
33A 1.106088 34A 1.191823 35A 1.268367
36A 1.368952 37A 1.476589 38A 1.548576
39A 1.611580 40A 1.806390 41A 1.950782
42A 2.133107 43A 2.275935 44A 2.302745
45A 2.458495 46A 2.534721 47A 2.555587
48A 2.650583 49A 2.801365 50A 2.865505
51A 2.960975 52A 3.192613 53A 3.586477
54A 3.854512 55A 4.151471 56A 4.838124
57A 23.945935 58A 35.624442
Beta Occupied:
1A -14.336664 2A -10.223663 3A -0.929030
4A -0.598597 5A -0.523688 6A -0.358340
7A -0.334157
Beta Virtual:
8A -0.081046 9A -0.016603 10A -0.008056
11A 0.017575 12A 0.062021 13A 0.070405
14A 0.079924 15A 0.123763 16A 0.145214
17A 0.161928 18A 0.164307 19A 0.169734
20A 0.251799 21A 0.267706 22A 0.379298
23A 0.472700 24A 0.538326 25A 0.547961
26A 0.627437 27A 0.670843 28A 0.793311
29A 0.812628 30A 0.856341 31A 0.888813
32A 1.087511 33A 1.112791 34A 1.232358
35A 1.304000 36A 1.385957 37A 1.495878
38A 1.572482 39A 1.630603 40A 1.823061
41A 1.970069 42A 2.163376 43A 2.291414
44A 2.325208 45A 2.481310 46A 2.545248
47A 2.575267 48A 2.677630 49A 2.812503
50A 2.878161 51A 2.999646 52A 3.209084
53A 3.600467 54A 3.855717 55A 4.167498
56A 4.844933 57A 23.959819 58A 35.628782
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247064867576
=> Energetics <=
Nuclear Repulsion Energy = 28.2562985561498934
One-Electron Energy = -181.9898949182661454
Two-Electron Energy = 70.2581104498308235
DFT Exchange-Correlation Energy = -10.5169847363903290
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924706486757628
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9993174
HONO-1 : 7 A 1.9988568
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011432
LUNO+1 : 10 A 0.0006826
LUNO+2 : 11 A 0.0001579
LUNO+3 : 12 A 0.0001209

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6580 Y: -1.3043 Z: 0.0165
Electronic Dipole Moment: (a.u.)
X: -0.2448 Y: 0.4669 Z: 0.0185
Dipole Moment: (a.u.)
X: 0.4132 Y: -0.8374 Z: 0.0350 Total: 0.9345
Dipole Moment: (Debye)
X: 1.0502 Y: -2.1285 Z: 0.0889 Total: 2.3752

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:47


2017
Module time:
user time = 8.58 seconds = 0.14 minutes
system time = 0.66 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 118.76 seconds = 1.98 minutes
system time = 8.64 seconds = 0.14 minutes
total time = 108 seconds = 1.80 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:47 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235836869823 0.071564978948 0.522187696252 14
.003074004780
H 0.805393889593 -0.698533014651 -1.177527704176 1
.007825032070
H -0.104219404794 -0.692573181315 1.196753718168 1
.007825032070
Nuclear repulsion = 28.256298556149893
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4971
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000556902777 -0.000760482963 -0.000444539224
2 0.000126579598 -0.000221775604 -0.000035379756
3 -0.000636002205 0.000789904458 0.000612240892
4 -0.000048281331 0.000195545017 -0.000134479537

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:49


2017
Module time:
user time = 1.72 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
Total time:
user time = 120.48 seconds = 2.01 minutes
system time = 8.74 seconds = 0.15 minutes
total time = 110 seconds = 1.83 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 9 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:49 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071619689832 0.522467306436 14
.003074004780
H 0.806813703857 -0.700005663235 -1.179281795264 1
.007825032070
H -0.103768630260 -0.691860704926 1.194622807420 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.20838 B = 1.30326 C = 1.18622 [cm
^-1]
Rotational constants: A = 395977.24398 B = 39070.79298 C = 35561.92330 [MH
z]
Nuclear repulsion = 28.251187040788956
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4984
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0612272062E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77927484379245 -8.87793e+01 7.53209e-02
@DF-UKS iter 2: -85.69564823844124 3.08363e+00 4.59905e-02 DIIS
@DF-UKS iter 3: -90.91488448503462 -5.21924e+00 4.57437e-02 DIIS
@DF-UKS iter 4: -93.41078357970434 -2.49590e+00 1.80597e-02 DIIS
@DF-UKS iter 5: -93.81333877981081 -4.02555e-01 1.04552e-02 DIIS
@DF-UKS iter 6: -93.97134189446257 -1.58003e-01 3.41762e-03 DIIS
@DF-UKS iter 7: -93.99187049215956 -2.05286e-02 5.51391e-04 DIIS
@DF-UKS iter 8: -93.99243535257298 -5.64860e-04 1.08317e-04 DIIS
@DF-UKS iter 9: -93.99246202559381 -2.66730e-05 2.85457e-05 DIIS
@DF-UKS iter 10: -93.99246742168128 -5.39609e-06 1.08048e-05 DIIS
@DF-UKS iter 11: -93.99246868448289 -1.26280e-06 3.70444e-06 DIIS
@DF-UKS iter 12: -93.99246884432564 -1.59843e-07 1.15296e-06 DIIS
@DF-UKS iter 13: -93.99246885806087 -1.37352e-08 3.80860e-07 DIIS
@DF-UKS iter 14: -93.99246885901441 -9.53534e-10 5.61375e-08 DIIS
@DF-UKS iter 15: -93.99246885904229 -2.78817e-11 2.99474e-08 DIIS
@DF-UKS iter 16: -93.99246885904637 -4.07852e-12 6.27005e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.261340348E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542613403E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340396 2A -10.236297 3A -0.938241
4A -0.623231 5A -0.541240 6A -0.376531
7A -0.365681 8A -0.214611
Alpha Virtual:
9A -0.030426 10A -0.010737 11A 0.015511
12A 0.056075 13A 0.068059 14A 0.078057
15A 0.118815 16A 0.135875 17A 0.154984
18A 0.163605 19A 0.165541 20A 0.246922
21A 0.262970 22A 0.366621 23A 0.454981
24A 0.527881 25A 0.527889 26A 0.606372
27A 0.653048 28A 0.774774 29A 0.811610
30A 0.851545 31A 0.874937 32A 1.070831
33A 1.105784 34A 1.191481 35A 1.268548
36A 1.368607 37A 1.475542 38A 1.548779
39A 1.611720 40A 1.804846 41A 1.952158
42A 2.132052 43A 2.277045 44A 2.303318
45A 2.456839 46A 2.534399 47A 2.555224
48A 2.649426 49A 2.801165 50A 2.865924
51A 2.960370 52A 3.193252 53A 3.584054
54A 3.854530 55A 4.152425 56A 4.840332
57A 23.942965 58A 35.624917
Beta Occupied:
1A -14.336545 2A -10.224004 3A -0.929171
4A -0.598692 5A -0.523342 6A -0.358324
7A -0.334228
Beta Virtual:
8A -0.081103 9A -0.016693 10A -0.008036
11A 0.017558 12A 0.062051 13A 0.070394
14A 0.079937 15A 0.123679 16A 0.145283
17A 0.162041 18A 0.164296 19A 0.169395
20A 0.251778 21A 0.267622 22A 0.379130
23A 0.472498 24A 0.538281 25A 0.548021
26A 0.628017 27A 0.670337 28A 0.793118
29A 0.812634 30A 0.855913 31A 0.888516
32A 1.087337 33A 1.112488 34A 1.232049
35A 1.304190 36A 1.385568 37A 1.494835
38A 1.572563 39A 1.630904 40A 1.821586
41A 1.971306 42A 2.162364 43A 2.292478
44A 2.325806 45A 2.479477 46A 2.544902
47A 2.574913 48A 2.676574 49A 2.812306
50A 2.878638 51A 2.998988 52A 3.209707
53A 3.598012 54A 3.855719 55A 4.168423
56A 4.847158 57A 23.956861 58A 35.629247
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99246885904637
=> Energetics <=
Nuclear Repulsion Energy = 28.2511870407889560
One-Electron Energy = -181.9794200965258142
Two-Electron Energy = 70.2525022582544239
DFT Exchange-Correlation Energy = -10.5167380615639310
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924688590463688
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9993136
HONO-1 : 7 A 1.9988645
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011355
LUNO+1 : 10 A 0.0006864
LUNO+2 : 11 A 0.0001576
LUNO+3 : 12 A 0.0001203

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6598 Y: -1.3050 Z: 0.0129
Electronic Dipole Moment: (a.u.)
X: -0.2465 Y: 0.4677 Z: 0.0215
Dipole Moment: (a.u.)
X: 0.4133 Y: -0.8373 Z: 0.0344 Total: 0.9344
Dipole Moment: (Debye)
X: 1.0505 Y: -2.1282 Z: 0.0874 Total: 2.3750

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:56


2017
Module time:
user time = 8.39 seconds = 0.14 minutes
system time = 0.63 seconds = 0.01 minutes
total time = 7 seconds = 0.12 minutes
Total time:
user time = 128.88 seconds = 2.15 minutes
system time = 9.37 seconds = 0.16 minutes
total time = 117 seconds = 1.95 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:56 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071619689832 0.522467306436 14
.003074004780
H 0.806813703857 -0.700005663235 -1.179281795264 1
.007825032070
H -0.103768630260 -0.691860704926 1.194622807420 1
.007825032070
Nuclear repulsion = 28.251187040788956
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4984
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000054552030 0.000027057528 0.000106337463
2 0.000033696941 -0.001079967659 0.001352587701
3 0.000199412539 -0.000184158140 -0.000276380374
4 -0.000179326981 0.001240069131 -0.001184531768

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:35:58


2017
Module time:
user time = 1.61 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
Total time:
user time = 130.49 seconds = 2.17 minutes
system time = 9.47 seconds = 0.16 minutes
total time = 119 seconds = 1.98 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 10 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:35:58 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071854122955 0.522154601739 14
.003074004780
H 0.805878011842 -0.699524383266 -1.177473233079 1
.007825032070
H -0.102832938246 -0.695599280813 1.197159073816 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.13862 B = 1.30389 C = 1.18617 [cm
^-1]
Rotational constants: A = 393885.78655 B = 39089.61652 C = 35560.55203 [MH
z]
Nuclear repulsion = 28.241618054467388
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4936
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0617481518E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77283352977653 -8.87728e+01 7.53493e-02
@DF-UKS iter 2: -85.69933504873207 3.07350e+00 4.59587e-02 DIIS
@DF-UKS iter 3: -90.91267240667023 -5.21334e+00 4.57885e-02 DIIS
@DF-UKS iter 4: -93.40711383003779 -2.49444e+00 1.81348e-02 DIIS
@DF-UKS iter 5: -93.81179522524759 -4.04681e-01 1.05032e-02 DIIS
@DF-UKS iter 6: -93.97113723137235 -1.59342e-01 3.43397e-03 DIIS
@DF-UKS iter 7: -93.99185841444927 -2.07212e-02 5.57828e-04 DIIS
@DF-UKS iter 8: -93.99243391516360 -5.75501e-04 1.09508e-04 DIIS
@DF-UKS iter 9: -93.99246080028294 -2.68851e-05 2.88430e-05 DIIS
@DF-UKS iter 10: -93.99246619536939 -5.39509e-06 1.08809e-05 DIIS
@DF-UKS iter 11: -93.99246749233230 -1.29696e-06 3.70782e-06 DIIS
@DF-UKS iter 12: -93.99246765341546 -1.61083e-07 1.14355e-06 DIIS
@DF-UKS iter 13: -93.99246766673751 -1.33221e-08 3.75310e-07 DIIS
@DF-UKS iter 14: -93.99246766766957 -9.32062e-10 5.35153e-08 DIIS
@DF-UKS iter 15: -93.99246766769562 -2.60485e-11 2.74264e-08 DIIS
@DF-UKS iter 16: -93.99246766769924 -3.62377e-12 6.00738e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.293684889E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542936849E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340770 2A -10.236036 3A -0.937932
4A -0.622454 5A -0.541166 6A -0.376484
7A -0.365674 8A -0.214662
Alpha Virtual:
9A -0.030287 10A -0.010948 11A 0.015485
12A 0.056018 13A 0.068060 14A 0.078037
15A 0.118811 16A 0.135345 17A 0.154611
18A 0.163621 19A 0.165815 20A 0.246516
21A 0.263015 22A 0.366829 23A 0.454639
24A 0.527305 25A 0.527903 26A 0.604736
27A 0.653080 28A 0.774761 29A 0.811584
30A 0.852499 31A 0.875167 32A 1.070929
33A 1.106465 34A 1.191533 35A 1.268477
36A 1.368025 37A 1.475258 38A 1.547510
39A 1.611762 40A 1.805383 41A 1.946995
42A 2.132478 43A 2.275489 44A 2.302606
45A 2.458130 46A 2.533271 47A 2.555609
48A 2.650370 49A 2.801140 50A 2.865021
51A 2.960640 52A 3.188976 53A 3.584930
54A 3.854348 55A 4.151394 56A 4.832678
57A 23.944857 58A 35.622441
Beta Occupied:
1A -14.336938 2A -10.223753 3A -0.928881
4A -0.597802 5A -0.523361 6A -0.358325
7A -0.334224
Beta Virtual:
8A -0.081298 9A -0.016578 10A -0.008172
11A 0.017548 12A 0.061963 13A 0.070396
14A 0.079917 15A 0.123713 16A 0.144777
17A 0.161673 18A 0.164312 19A 0.169722
20A 0.251463 21A 0.267591 22A 0.379319
23A 0.472137 24A 0.538294 25A 0.547248
26A 0.626924 27A 0.670114 28A 0.793083
29A 0.812615 30A 0.856860 31A 0.888742
32A 1.087480 33A 1.113124 34A 1.232066
35A 1.304095 36A 1.385114 37A 1.494546
38A 1.571473 39A 1.630869 40A 1.822073
41A 1.966379 42A 2.162735 43A 2.290941
44A 2.325115 45A 2.481022 46A 2.543784
47A 2.575366 48A 2.677516 49A 2.812279
50A 2.877570 51A 2.999359 52A 3.205473
53A 3.598873 54A 3.855522 55A 4.167325
56A 4.839450 57A 23.958743 58A 35.626754
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99246766769924
=> Energetics <=
Nuclear Repulsion Energy = 28.2416180544673878
One-Electron Energy = -181.9629954801690133
Two-Electron Energy = 70.2447125235564727
DFT Exchange-Correlation Energy = -10.5158027655540813
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924676676992448
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9993141
HONO-1 : 7 A 1.9988516
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011484
LUNO+1 : 10 A 0.0006859
LUNO+2 : 11 A 0.0001586
LUNO+3 : 12 A 0.0001231
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6598 Y: -1.3081 Z: 0.0169
Electronic Dipole Moment: (a.u.)
X: -0.2458 Y: 0.4702 Z: 0.0164
Dipole Moment: (a.u.)
X: 0.4140 Y: -0.8379 Z: 0.0334 Total: 0.9351
Dipole Moment: (Debye)
X: 1.0523 Y: -2.1296 Z: 0.0848 Total: 2.3769

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:06


2017
Module time:
user time = 8.37 seconds = 0.14 minutes
system time = 0.64 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 138.87 seconds = 2.31 minutes
system time = 10.11 seconds = 0.17 minutes
total time = 127 seconds = 2.12 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:36:06 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071854122955 0.522154601739 14
.003074004780
H 0.805878011842 -0.699524383266 -1.177473233079 1
.007825032070
H -0.102832938246 -0.695599280813 1.197159073816 1
.007825032070
Nuclear repulsion = 28.241618054467388
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4936
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000263046944 -0.000358637269 -0.000210963167
2 -0.000178614970 0.001369067353 -0.001358083873
3 -0.000336194618 0.000387231900 0.000364179666
4 0.000251004616 -0.001394730518 0.001202942832

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:07


2017
Module time:
user time = 1.63 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 140.50 seconds = 2.34 minutes
system time = 10.21 seconds = 0.17 minutes
total time = 128 seconds = 2.13 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 11 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:36:07 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071736906393 0.522310954088 14
.003074004780
H 0.805679106388 -0.699760599703 -1.176637226362 1
.007825032070
H -0.102634032791 -0.693734416417 1.194150652808 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.17363 B = 1.30454 C = 1.18699 [cm
^-1]
Rotational constants: A = 394935.61891 B = 39109.01982 C = 35585.15316 [MH
z]
Nuclear repulsion = 28.256451660727596
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4959
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0582524882E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77962892082184 -8.87796e+01 7.53230e-02
@DF-UKS iter 2: -85.70912121443696 3.07051e+00 4.59570e-02 DIIS
@DF-UKS iter 3: -90.91812757018421 -5.20901e+00 4.57461e-02 DIIS
@DF-UKS iter 4: -93.40990101229457 -2.49177e+00 1.80898e-02 DIIS
@DF-UKS iter 5: -93.81301372491227 -4.03113e-01 1.04658e-02 DIIS
@DF-UKS iter 6: -93.97137221405767 -1.58358e-01 3.41583e-03 DIIS
@DF-UKS iter 7: -93.99187268558669 -2.05005e-02 5.51727e-04 DIIS
@DF-UKS iter 8: -93.99243694349242 -5.64258e-04 1.09595e-04 DIIS
@DF-UKS iter 9: -93.99246383185992 -2.68884e-05 2.90729e-05 DIIS
@DF-UKS iter 10: -93.99246926685768 -5.43500e-06 1.08816e-05 DIIS
@DF-UKS iter 11: -93.99247057395972 -1.30710e-06 3.70575e-06 DIIS
@DF-UKS iter 12: -93.99247073519942 -1.61240e-07 1.14078e-06 DIIS
@DF-UKS iter 13: -93.99247074843034 -1.32309e-08 3.71164e-07 DIIS
@DF-UKS iter 14: -93.99247074935306 -9.22725e-10 5.33282e-08 DIIS
@DF-UKS iter 15: -93.99247074937907 -2.60059e-11 2.67119e-08 DIIS
@DF-UKS iter 16: -93.99247074938246 -3.39639e-12 6.20272e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.270508034E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542705080E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340463 2A -10.236065 3A -0.938231
4A -0.623059 5A -0.541454 6A -0.376518
7A -0.365695 8A -0.214760
Alpha Virtual:
9A -0.030369 10A -0.010800 11A 0.015561
12A 0.056079 13A 0.068055 14A 0.078091
15A 0.118840 16A 0.135918 17A 0.154790
18A 0.163631 19A 0.165760 20A 0.246752
21A 0.263129 22A 0.366841 23A 0.455093
24A 0.527411 25A 0.527883 26A 0.606079
27A 0.653226 28A 0.774894 29A 0.811639
30A 0.851860 31A 0.874868 32A 1.070890
33A 1.106217 34A 1.191267 35A 1.268664
36A 1.368225 37A 1.475329 38A 1.548480
39A 1.613058 40A 1.805998 41A 1.950822
42A 2.132740 43A 2.277212 44A 2.303514
45A 2.458135 46A 2.534107 47A 2.555549
48A 2.650253 49A 2.801112 50A 2.865884
51A 2.960566 52A 3.191714 53A 3.585866
54A 3.854501 55A 4.152994 56A 4.838209
57A 23.944953 58A 35.624503
Beta Occupied:
1A -14.336620 2A -10.223767 3A -0.929163
4A -0.598453 5A -0.523606 6A -0.358338
7A -0.334229
Beta Virtual:
8A -0.081232 9A -0.016639 10A -0.008081
11A 0.017602 12A 0.062043 13A 0.070394
14A 0.079970 15A 0.123709 16A 0.145279
17A 0.161840 18A 0.164322 19A 0.169632
20A 0.251631 21A 0.267782 22A 0.379344
23A 0.472580 24A 0.538286 25A 0.547485
26A 0.627900 27A 0.670515 28A 0.793208
29A 0.812662 30A 0.856214 31A 0.888456
32A 1.087441 33A 1.112897 34A 1.231856
35A 1.304285 36A 1.385222 37A 1.494556
38A 1.572366 39A 1.632202 40A 1.822705
41A 1.970048 42A 2.163082 43A 2.292659
44A 2.326002 45A 2.480857 46A 2.544617
47A 2.575276 48A 2.677271 49A 2.812259
50A 2.878603 51A 2.999195 52A 3.208207
53A 3.599837 54A 3.855682 55A 4.168971
56A 4.845023 57A 23.958855 58A 35.628826
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247074938246
=> Energetics <=
Nuclear Repulsion Energy = 28.2564516607275955
One-Electron Energy = -181.9898578049167668
Two-Electron Energy = 70.2579651462059473
DFT Exchange-Correlation Energy = -10.5170297513992441
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924707493824627
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9993126
HONO-1 : 7 A 1.9988614
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011386
LUNO+1 : 10 A 0.0006874
LUNO+2 : 11 A 0.0001576
LUNO+3 : 12 A 0.0001207

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6598 Y: -1.3066 Z: 0.0149
Electronic Dipole Moment: (a.u.)
X: -0.2456 Y: 0.4685 Z: 0.0183
Dipole Moment: (a.u.)
X: 0.4142 Y: -0.8381 Z: 0.0333 Total: 0.9354
Dipole Moment: (Debye)
X: 1.0527 Y: -2.1302 Z: 0.0845 Total: 2.3777

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:15


2017
Module time:
user time = 8.34 seconds = 0.14 minutes
system time = 0.65 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 148.85 seconds = 2.48 minutes
system time = 10.86 seconds = 0.18 minutes
total time = 136 seconds = 2.27 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:36:15 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071736906393 0.522310954088 14
.003074004780
H 0.805679106388 -0.699760599703 -1.176637226362 1
.007825032070
H -0.102634032791 -0.693734416417 1.194150652808 1
.007825032070
Nuclear repulsion = 28.256451660727596
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 86
Max Points = 4959
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000442034549 -0.000613055930 -0.000340356087
2 0.000050972284 -0.000396542977 0.000395747822
3 -0.000477897711 0.000556120068 0.000510014158
4 -0.000015848463 0.000456264405 -0.000567184778

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:16


2017
Module time:
user time = 1.62 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 150.47 seconds = 2.51 minutes
system time = 10.96 seconds = 0.18 minutes
total time = 137 seconds = 2.28 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 12 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:36:16 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071736906393 0.522310954088 14
.003074004780
H 0.807012609311 -0.699769446798 -1.180117801982 1
.007825032070
H -0.103967535714 -0.693725569322 1.197631228428 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.17326 B = 1.30261 C = 1.18540 [cm
^-1]
Rotational constants: A = 394924.30838 B = 39051.40378 C = 35537.35428 [MH
z]
Nuclear repulsion = 28.236314015404567
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4930
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0647453717E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77245958736113 -8.87725e+01 7.53474e-02
@DF-UKS iter 2: -85.68586049640335 3.08660e+00 4.59920e-02 DIIS
@DF-UKS iter 3: -90.90939440423506 -5.22353e+00 4.57863e-02 DIIS
@DF-UKS iter 4: -93.40798911471157 -2.49859e+00 1.81049e-02 DIIS
@DF-UKS iter 5: -93.81211883322477 -4.04130e-01 1.04927e-02 DIIS
@DF-UKS iter 6: -93.97111191831996 -1.58993e-01 3.43577e-03 DIIS
@DF-UKS iter 7: -93.99186145283619 -2.07495e-02 5.57578e-04 DIIS
@DF-UKS iter 8: -93.99243770464872 -5.76252e-04 1.08221e-04 DIIS
@DF-UKS iter 9: -93.99246437106817 -2.66664e-05 2.83312e-05 DIIS
@DF-UKS iter 10: -93.99246973283233 -5.36176e-06 1.07959e-05 DIIS
@DF-UKS iter 11: -93.99247098378473 -1.25095e-06 3.70605e-06 DIIS
@DF-UKS iter 12: -93.99247114338031 -1.59596e-07 1.15673e-06 DIIS
@DF-UKS iter 13: -93.99247115723155 -1.38512e-08 3.85330e-07 DIIS
@DF-UKS iter 14: -93.99247115819763 -9.66082e-10 5.71090e-08 DIIS
@DF-UKS iter 15: -93.99247115822611 -2.84786e-11 3.03984e-08 DIIS
@DF-UKS iter 16: -93.99247115823017 -4.06430e-12 6.41687e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.284152888E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542841529E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340704 2A -10.236268 3A -0.937941
4A -0.622621 5A -0.540954 6A -0.376497
7A -0.365660 8A -0.214512
Alpha Virtual:
9A -0.030342 10A -0.010884 11A 0.015435
12A 0.056014 13A 0.068063 14A 0.078003
15A 0.118785 16A 0.135309 17A 0.154800
18A 0.163595 19A 0.165595 20A 0.246683
21A 0.262854 22A 0.366609 23A 0.454534
24A 0.527782 25A 0.527901 26A 0.605020
27A 0.652896 28A 0.774643 29A 0.811555
30A 0.852180 31A 0.875238 32A 1.070870
33A 1.106030 34A 1.191743 35A 1.268362
36A 1.368403 37A 1.475474 38A 1.547820
39A 1.610416 40A 1.804233 41A 1.948330
42A 2.131783 43A 2.275327 44A 2.302404
45A 2.456860 46A 2.533552 47A 2.555291
48A 2.649539 49A 2.801191 50A 2.865052
51A 2.960442 52A 3.190488 53A 3.583110
54A 3.854376 55A 4.150831 56A 4.834771
57A 23.942869 58A 35.622832
Beta Occupied:
1A -14.336863 2A -10.223989 3A -0.928887
4A -0.598035 5A -0.523100 6A -0.358310
7A -0.334222
Beta Virtual:
8A -0.081168 9A -0.016631 10A -0.008127
11A 0.017505 12A 0.061971 13A 0.070396
14A 0.079884 15A 0.123684 16A 0.144784
17A 0.161873 18A 0.164287 19A 0.169484
20A 0.251608 21A 0.267427 22A 0.379106
23A 0.472061 24A 0.538290 25A 0.547782
26A 0.627039 27A 0.669927 28A 0.792995
29A 0.812587 30A 0.856556 31A 0.888803
32A 1.087375 33A 1.112715 34A 1.232255
35A 1.304001 36A 1.385455 37A 1.494827
38A 1.571680 39A 1.629562 40A 1.820955
41A 1.967635 42A 2.162012 43A 2.290766
44A 2.324914 45A 2.479667 46A 2.544059
47A 2.575012 48A 2.676811 49A 2.812324
50A 2.877596 51A 2.999152 52A 3.206948
53A 3.597040 54A 3.855559 55A 4.166784
56A 4.841555 57A 23.956749 58A 35.627152
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247115823017
=> Energetics <=
Nuclear Repulsion Energy = 28.2363140154045666
One-Electron Energy = -181.9525026188426864
Two-Electron Energy = 70.2392249901873669
DFT Exchange-Correlation Energy = -10.5155075449794086
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924711582301740
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9993152
HONO-1 : 7 A 1.9988549
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011451
LUNO+1 : 10 A 0.0006848
LUNO+2 : 11 A 0.0001585
LUNO+3 : 12 A 0.0001227

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6598 Y: -1.3066 Z: 0.0149
Electronic Dipole Moment: (a.u.)
X: -0.2466 Y: 0.4695 Z: 0.0196
Dipole Moment: (a.u.)
X: 0.4131 Y: -0.8371 Z: 0.0345 Total: 0.9341
Dipole Moment: (Debye)
X: 1.0501 Y: -2.1276 Z: 0.0877 Total: 2.3742

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:24


2017
Module time:
user time = 8.36 seconds = 0.14 minutes
system time = 0.62 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 158.83 seconds = 2.65 minutes
system time = 11.58 seconds = 0.19 minutes
total time = 145 seconds = 2.42 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:36:24 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071736906393 0.522310954088 14
.003074004780
H 0.807012609311 -0.699769446798 -1.180117801982 1
.007825032070
H -0.103967535714 -0.693725569322 1.197631228428 1
.007825032070
Nuclear repulsion = 28.236314015404567
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4930
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000232783770 0.000278784610 0.000237343540
2 -0.000197247925 0.000705081267 -0.000423615547
3 0.000339713356 -0.000350527833 -0.000421903095
4 0.000089532128 -0.000630188876 0.000606033994
*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:25
2017
Module time:
user time = 1.62 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 160.45 seconds = 2.67 minutes
system time = 11.68 seconds = 0.19 minutes
total time = 146 seconds = 2.43 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 13 of 13 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:36:25 2017

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UKS Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071736906393 0.522310954088 14
.003074004780
H 0.806345857850 -0.699765023250 -1.178377514172 1
.007825032070
H -0.103300784253 -0.693729992870 1.195890940618 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.17345 B = 1.30358 C = 1.18620 [cm
^-1]
Rotational constants: A = 394929.96308 B = 39080.21173 C = 35561.25517 [MH
z]
Nuclear repulsion = 28.246379050111905
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4936
Max Functions = 58
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0614920355E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter 1: -88.77604138311375 -8.87760e+01 7.53352e-02
@DF-UKS iter 2: -85.69750354993566 3.07854e+00 4.59746e-02 DIIS
@DF-UKS iter 3: -90.91377907253040 -5.21628e+00 4.57662e-02 DIIS
@DF-UKS iter 4: -93.40895693566578 -2.49518e+00 1.80972e-02 DIIS
@DF-UKS iter 5: -93.81256731088739 -4.03610e-01 1.04793e-02 DIIS
@DF-UKS iter 6: -93.97124561768948 -1.58678e-01 3.42567e-03 DIIS
@DF-UKS iter 7: -93.99186915622043 -2.06235e-02 5.54587e-04 DIIS
@DF-UKS iter 8: -93.99243928020175 -5.70124e-04 1.08909e-04 DIIS
@DF-UKS iter 9: -93.99246605811143 -2.67779e-05 2.86921e-05 DIIS
@DF-UKS iter 10: -93.99247145337716 -5.39527e-06 1.08432e-05 DIIS
@DF-UKS iter 11: -93.99247273331822 -1.27994e-06 3.70619e-06 DIIS
@DF-UKS iter 12: -93.99247289379551 -1.60477e-07 1.14802e-06 DIIS
@DF-UKS iter 13: -93.99247290731734 -1.35218e-08 3.78007e-07 DIIS
@DF-UKS iter 14: -93.99247290825922 -9.41881e-10 5.45252e-08 DIIS
@DF-UKS iter 15: -93.99247290828610 -2.68869e-11 2.87580e-08 DIIS
@DF-UKS iter 16: -93.99247290828984 -3.73745e-12 6.02395e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 4.277272906E-03
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 7.542772729E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -14.340583 2A -10.236166 3A -0.938086
4A -0.622840 5A -0.541204 6A -0.376507
7A -0.365677 8A -0.214636
Alpha Virtual:
9A -0.030356 10A -0.010842 11A 0.015498
12A 0.056047 13A 0.068059 14A 0.078047
15A 0.118813 16A 0.135614 17A 0.154796
18A 0.163613 19A 0.165678 20A 0.246717
21A 0.262992 22A 0.366725 23A 0.454813
24A 0.527598 25A 0.527892 26A 0.605549
27A 0.653061 28A 0.774767 29A 0.811597
30A 0.852022 31A 0.875052 32A 1.070879
33A 1.106124 34A 1.191506 35A 1.268512
36A 1.368314 37A 1.475402 38A 1.548151
39A 1.611736 40A 1.805115 41A 1.949577
42A 2.132266 43A 2.276270 44A 2.302964
45A 2.457500 46A 2.533831 47A 2.555418
48A 2.649890 49A 2.801152 50A 2.865470
51A 2.960503 52A 3.191099 53A 3.584488
54A 3.854439 55A 4.151911 56A 4.836490
57A 23.943910 58A 35.623666
Beta Occupied:
1A -14.336741 2A -10.223878 3A -0.929025
4A -0.598245 5A -0.523353 6A -0.358324
7A -0.334225
Beta Virtual:
8A -0.081199 9A -0.016635 10A -0.008104
11A 0.017553 12A 0.062007 13A 0.070395
14A 0.079927 15A 0.123696 16A 0.145032
17A 0.161856 18A 0.164304 19A 0.169558
20A 0.251620 21A 0.267605 22A 0.379224
23A 0.472320 24A 0.538288 25A 0.547635
26A 0.627469 27A 0.670220 28A 0.793100
29A 0.812624 30A 0.856386 31A 0.888629
32A 1.087408 33A 1.112806 34A 1.232057
35A 1.304142 36A 1.385339 37A 1.494692
38A 1.572024 39A 1.630880 40A 1.821830
41A 1.968843 42A 2.162551 43A 2.291712
44A 2.325464 45A 2.480265 46A 2.544339
47A 2.575140 48A 2.677036 49A 2.812292
50A 2.878100 51A 2.999173 52A 3.207576
53A 3.598438 54A 3.855620 55A 4.167877
56A 4.843289 57A 23.957801 58A 35.627988
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@DF-UKS Final Energy: -93.99247290828984
=> Energetics <=
Nuclear Repulsion Energy = 28.2463790501119050
One-Electron Energy = -181.9711777174373424
Two-Electron Energy = 70.2485942916325143
DFT Exchange-Correlation Energy = -10.5162685325969072
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.9924729082898409

UHF NO Occupations:
HONO-2 : 6 A 1.9993139
HONO-1 : 7 A 1.9988581
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0011419
LUNO+1 : 10 A 0.0006861
LUNO+2 : 11 A 0.0001580
LUNO+3 : 12 A 0.0001217

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6598 Y: -1.3066 Z: 0.0149
Electronic Dipole Moment: (a.u.)
X: -0.2461 Y: 0.4690 Z: 0.0190
Dipole Moment: (a.u.)
X: 0.4137 Y: -0.8376 Z: 0.0339 Total: 0.9348
Dipole Moment: (Debye)
X: 1.0514 Y: -2.1289 Z: 0.0861 Total: 2.3760
*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:33
2017
Module time:
user time = 8.33 seconds = 0.14 minutes
system time = 0.65 seconds = 0.01 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 168.79 seconds = 2.81 minutes
system time = 12.33 seconds = 0.21 minutes
total time = 154 seconds = 2.57 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:36:33 2017

------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071736906393 0.522310954088 14
.003074004780
H 0.806345857850 -0.699765023250 -1.178377514172 1
.007825032070
H -0.103300784253 -0.693729992870 1.195890940618 1
.007825032070
Nuclear repulsion = 28.246379050111905
==> Basis Set <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/aug-cc-pvtz-jkfit.gbs
Number of shells: 88
Number of basis function: 300
Number of Cartesian functions: 372
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> B3LYP Composite Functional <=
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA)
P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994
Points = 5000
Deriv = 1
GGA = TRUE
Meta = FALSE
X_LRC = FALSE
X_Hybrid = TRUE
X_Alpha = 2.000000E-01
X_Omega = 0.000000E+00
C_LRC = FALSE
C_Hybrid = FALSE
C_Alpha = 0.000000E+00
C_Omega = 0.000000E+00
=> Exchange Functionals <=
0.8000 B3_X
0.2000 HF
=> Correlation Functionals <=
0.1900 VWN3RPA_C
0.8100 LYP_C
=> 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 = 90600
Total Blocks = 87
Max Points = 4936
Max Functions = 58

-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000103270233 -0.000165009256 -0.000050795514
2 -0.000073946430 0.000156445402 -0.000014720629
3 -0.000067707319 0.000100662890 0.000043275380
4 0.000037619008 -0.000089130465 0.000020283700

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:34


2017
Module time:
user time = 1.61 seconds = 0.03 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 170.40 seconds = 2.84 minutes
system time = 12.43 seconds = 0.21 minutes
total time = 155 seconds = 2.58 minutes
-------------------------------------------------------------
Computing second-derivative from gradients using projected,
symmetry-adapted, cartesian coordinates (fd_freq_1).
13 gradients passed in, including the reference geometry.
Generating complete list of displacements from unique ones.

Irrep Harmonic Frequency


(cm-1)
-----------------------------------------------
A 855.1926
A 897.8391
A 992.1893
A 1851.5938
A 2965.1656
A 3293.3245
-----------------------------------------------
Normal Modes (non-mass-weighted).
Molecular mass is 28.01872 amu.
Frequencies in cm^-1; force constants in au.
Frequency: 855.19
Force constant: 0.0277
X Y Z mass
C 0.004 -0.010 0.003 12.000000
N -0.037 0.057 0.020 14.003074
H 0.007 -0.235 0.295 1.007825
H 0.458 -0.442 -0.610 1.007825
Frequency: 897.84
Force constant: 0.0305
X Y Z mass
C 0.092 0.047 0.035 12.000000
N -0.075 -0.038 -0.029 14.003074
H -0.538 -0.274 -0.205 1.007825
H 0.487 0.248 0.186 1.007825
Frequency: 992.19
Force constant: 0.0373
X Y Z mass
C -0.041 0.110 -0.038 12.000000
N 0.045 -0.069 -0.027 14.003074
H -0.015 -0.466 0.661 1.007825
H -0.119 0.112 0.161 1.007825
Frequency: 1851.59
Force constant: 0.1297
X Y Z mass
C 0.067 0.013 -0.194 12.000000
N -0.063 0.002 0.163 14.003074
H 0.111 -0.150 -0.091 1.007825
H -0.034 -0.034 0.136 1.007825
Frequency: 2965.17
Force constant: 0.3327
X Y Z mass
C -0.047 0.048 0.058 12.000000
N 0.004 -0.002 -0.007 14.003074
H 0.506 -0.609 -0.512 1.007825
H -0.003 0.060 -0.072 1.007825
Frequency: 3293.32
Force constant: 0.4105
X Y Z mass
C -0.006 0.008 0.006 12.000000
N -0.006 0.048 -0.050 14.003074
H 0.042 -0.061 -0.029 1.007825
H 0.111 -0.700 0.644 1.007825
-------------------------------------------------------------
# #
Irrep: 1
1: 855.1926495
2: 897.8390813
3: 992.1892788
4: 1851.5938125
5: 2965.1656099
6: 3293.3245453

*********************************************
* Thermodynamic Analysis by R.A. King, 2012 *
*********************************************
==> Inputs to Thermochemistry <==
Temperature: 298.15 [K]
Pressure: 101325.00 [Pa]
Multiplicity: 2
Full point group: C1 (C1)
Rotor type: ASYMMETRIC_TOP
Rotational symmetry no.: 1
Rotational constants: A = 13.17345 B = 1.30358 C = 1.18620 [cm
^-1]
Rotational constants: A = 394929.96308 B = 39080.21173 C = 35561.25517 [MH
z]
No. Vib. Freq. [cm^-1] Vib. Temp. [K]
1 855.193 1230.430
2 897.839 1291.789
3 992.189 1427.537
4 1851.594 2664.027
5 2965.166 4266.207
6 3293.325 4738.354
==> Components <==
Entropy, S
Electronic S 1.377 [cal/(mol K)] 5.763 [J/(mol K)] 0.002
19507 [mEh/K] (multiplicity = 2)
Translational S 35.926 [cal/(mol K)] 150.313 [J/(mol K)] 0.057
25105 [mEh/K] (mol. weight = 28.0187 [u], P = 101325.00 [Pa])
Rotational S 17.022 [cal/(mol K)] 71.222 [J/(mol K)] 0.027
12706 [mEh/K] (symmetry no. = 1)
Vibrational S 0.407 [cal/(mol K)] 1.702 [J/(mol K)] 0.000
64828 [mEh/K]
Total S 54.732 [cal/(mol K)] 229.000 [J/(mol K)] 0.087
22145 [mEh/K]
Constant volume heat capacity, Cv
Electronic Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.000
00000 [mEh/K]
Translational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.004
75022 [mEh/K]
Rotational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.004
75022 [mEh/K]
Vibrational Cv 1.474 [cal/(mol K)] 6.168 [J/(mol K)] 0.002
34919 [mEh/K]
Total Cv 7.436 [cal/(mol K)] 31.111 [J/(mol K)] 0.011
84963 [mEh/K]
Constant pressure heat capacity, Cp
Electronic Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.000
00000 [mEh/K]
Translational Cp 4.968 [cal/(mol K)] 20.786 [J/(mol K)] 0.007
91704 [mEh/K]
Rotational Cp 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.004
75022 [mEh/K]
Vibrational Cp 1.474 [cal/(mol K)] 6.168 [J/(mol K)] 0.002
34919 [mEh/K]
Total Cp 9.423 [cal/(mol K)] 39.426 [J/(mol K)] 0.015
01645 [mEh/K]
==> Energy Analysis <==
Raw electronic energy, E0
Total E0, Electronic energy at well bottom at 0 [K] -93.99247291
[Eh]
Zero-point energy, ZPE_vib = Sum_i nu_i / 2
Electronic ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000
[Eh]
Translational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000
[Eh]
Rotational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000
[Eh]
Vibrational ZPE 15.518 [kcal/mol] 64.929 [kJ/mol] 0.02473021
[Eh] 5427.652 [cm^-1]
Correction ZPE 15.518 [kcal/mol] 64.929 [kJ/mol] 0.02473021
[Eh] 5427.652 [cm^-1]
Total ZPE, Electronic energy at 0 [K] -93.96774270
[Eh]
Thermal Energy, E (includes ZPE)
Electronic E 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000
[Eh]
Translational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628
[Eh]
Rotational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628
[Eh]
Vibrational E 15.617 [kcal/mol] 65.342 [kJ/mol] 0.02488762
[Eh]
Correction E 17.395 [kcal/mol] 72.779 [kJ/mol] 0.02772018
[Eh]
Total E, Electronic energy at 298.15 [K] -93.96475273
[Eh]
Enthalpy, H_trans = E_trans + k_B * T
Electronic H 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000
[Eh]
Translational H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046
[Eh]
Rotational H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628
[Eh]
Vibrational H 15.617 [kcal/mol] 65.342 [kJ/mol] 0.02488762
[Eh]
Correction H 17.987 [kcal/mol] 75.258 [kJ/mol] 0.02866437
[Eh]
Total H, Enthalpy at 298.15 [K] -93.96380854
[Eh]
Gibbs free energy, G = H - T * S
Electronic G -0.411 [kcal/mol] -1.718 [kJ/mol] -0.00065446
[Eh]
Translational G -9.230 [kcal/mol] -38.618 [kJ/mol] -0.01470894
[Eh]
Rotational G -4.187 [kcal/mol] -17.516 [kJ/mol] -0.00667165
[Eh]
Vibrational G 15.496 [kcal/mol] 64.835 [kJ/mol] 0.02469434
[Eh]
Correction G 1.669 [kcal/mol] 6.982 [kJ/mol] 0.00265929
[Eh]
Total G, Free enthalpy at 298.15 [K] -93.98981362
[Eh]

---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
UHF Reference
1 Threads, 524 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 2:
Center X Y Z
Mass
------------ ----------------- ----------------- ----------------- ----
-------------
C 0.216314995296 0.033321829184 -0.610967451097 12
.000000000000
N -0.235971499277 0.071736906393 0.522310954088 14
.003074004780
H 0.806345857850 -0.699765023250 -1.178377514172 1
.007825032070
H -0.103300784253 -0.693729992870 1.195890940618 1
.007825032070
Running in c1 symmetry.
Rotational constants: A = 13.17345 B = 1.30358 C = 1.18620 [cm
^-1]
Rotational constants: A = 394929.96308 B = 39080.21173 C = 35561.25517 [MH
z]
Nuclear repulsion = 28.246379050111905
Charge = 0
Multiplicity = 2
Electrons = 15
Nalpha = 8
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is PK.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is GWH.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: file /Users/fredrickmutunga/psi4/build/stage/usr/local/psi4/share/p
si4/basis/6-311ppgss.gbs
Number of shells: 30
Number of basis function: 58
Number of Cartesian functions: 60
Spherical Harmonics?: true
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 58 58 0 0 0 0
-------------------------------------------------------
Total 58 58 8 7 7 1
-------------------------------------------------------
==> Integral Setup <==
Using in-core PK algorithm.
Calculation information:
Number of atoms: 4
Number of AO shells: 30
Number of primitives: 52
Number of atomic orbitals: 60
Number of basis functions: 58
Integral cutoff 1.00e-12
Number of threads: 1
Performing in-core PK
Using 2929232 doubles for integral storage.
We computed 108335 shell quartets total.
Whereas there are 108345 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 1.0614920355E-03.
Using Symmetric Orthogonalization.
SCF Guess: Generalized Wolfsberg-Helmholtz.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@UHF iter 1: -88.06105581480242 -8.80611e+01 7.75509e-02
@UHF iter 2: -87.59380539883622 4.67250e-01 4.00162e-02 DIIS
@UHF iter 3: -91.81705317389014 -4.22325e+00 3.21551e-02 DIIS
@UHF iter 4: -93.13823710292098 -1.32118e+00 1.05889e-02 DIIS
@UHF iter 5: -93.37088483846981 -2.32648e-01 2.20244e-03 DIIS
@UHF iter 6: -93.39832356215921 -2.74387e-02 1.35322e-03 DIIS
@UHF iter 7: -93.40796925592618 -9.64569e-03 8.20136e-04 DIIS
@UHF iter 8: -93.41822166679157 -1.02524e-02 3.95751e-04 DIIS
@UHF iter 9: -93.42075357515118 -2.53191e-03 2.13788e-04 DIIS
@UHF iter 10: -93.42175606270780 -1.00249e-03 9.54403e-05 DIIS
@UHF iter 11: -93.42186628163114 -1.10219e-04 6.36690e-05 DIIS
@UHF iter 12: -93.42191409821719 -4.78166e-05 4.35557e-05 DIIS
@UHF iter 13: -93.42195085181011 -3.67536e-05 3.31755e-05 DIIS
@UHF iter 14: -93.42198324957189 -3.23978e-05 2.17463e-05 DIIS
@UHF iter 15: -93.42199819412546 -1.49446e-05 1.33848e-05 DIIS
@UHF iter 16: -93.42200410347367 -5.90935e-06 6.07880e-06 DIIS
@UHF iter 17: -93.42200489344469 -7.89971e-07 2.50040e-06 DIIS
@UHF iter 18: -93.42200497309439 -7.96497e-08 1.06064e-06 DIIS
@UHF iter 19: -93.42200498613435 -1.30400e-08 4.74556e-07 DIIS
@UHF iter 20: -93.42200498836655 -2.23220e-09 1.49547e-07 DIIS
@UHF iter 21: -93.42200498858732 -2.20766e-10 5.17264e-08 DIIS
@UHF iter 22: -93.42200498861249 -2.51674e-11 2.19884e-08 DIIS
@UHF iter 23: -93.42200498861699 -4.50484e-12 8.79288e-09 DIIS
==> Post-Iterations <==
@Spin Contamination Metric: 8.605766790E-02
@S^2 Expected: 7.500000000E-01
@S^2 Observed: 8.360576679E-01
@S Expected: 5.000000000E-01
@S Observed: 5.000000000E-01
Orbital Energies (a.u.)
-----------------------
Alpha Occupied:
1A -15.573557 2A -11.305355 3A -1.233480
4A -0.842941 5A -0.718549 6A -0.555674
7A -0.473146 8A -0.362797
Alpha Virtual:
9A 0.040401 10A 0.061597 11A 0.098628
12A 0.108842 13A 0.126977 14A 0.148205
15A 0.175912 16A 0.230928 17A 0.255081
18A 0.256097 19A 0.270731 20A 0.341843
21A 0.360446 22A 0.514272 23A 0.606109
24A 0.687662 25A 0.699161 26A 0.802021
27A 0.856647 28A 0.965207 29A 1.063007
30A 1.071821 31A 1.136226 32A 1.309515
33A 1.348629 34A 1.421604 35A 1.519140
36A 1.635975 37A 1.743620 38A 1.817914
39A 1.877374 40A 2.091026 41A 2.273800
42A 2.447149 43A 2.625484 44A 2.648468
45A 2.805971 46A 2.871990 47A 2.902222
48A 2.998577 49A 3.184399 50A 3.258804
51A 3.335031 52A 3.582401 53A 4.002691
54A 4.366511 55A 4.646745 56A 5.352112
57A 25.100603 58A 37.070295
Beta Occupied:
1A -15.579126 2A -11.275029 3A -1.231090
4A -0.781607 5A -0.690188 6A -0.490216
7A -0.471837
Beta Virtual:
8A 0.041578 9A 0.061667 10A 0.076958
11A 0.095888 12A 0.122511 13A 0.150556
14A 0.182553 15A 0.190455 16A 0.240864
17A 0.257726 18A 0.262989 19A 0.271669
20A 0.350822 21A 0.374670 22A 0.541267
23A 0.639186 24A 0.722184 25A 0.743429
26A 0.836597 27A 0.897754 28A 0.997363
29A 1.032911 30A 1.070753 31A 1.156628
32A 1.341390 33A 1.351322 34A 1.496317
35A 1.578493 36A 1.649903 37A 1.765726
38A 1.848641 39A 1.905447 40A 2.110407
41A 2.281738 42A 2.480855 43A 2.619967
44A 2.661889 45A 2.826012 46A 2.883775
47A 2.905828 48A 3.019383 49A 3.208787
50A 3.264887 51A 3.385163 52A 3.593059
53A 4.016584 54A 4.338657 55A 4.652812
56A 5.350031 57A 25.123153 58A 37.068312
Final Occupation by Irrep:
A
DOCC [ 7 ]
SOCC [ 1 ]
Energy converged.
@UHF Final Energy: -93.42200498861699
=> Energetics <=
Nuclear Repulsion Energy = 28.2463790501119050
One-Electron Energy = -181.7521753446015396
Two-Electron Energy = 60.0837913058726514
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -93.4220049886169903
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
UHF NO Occupations:
HONO-2 : 6 A 1.9965696
HONO-1 : 7 A 1.9611400
HONO-0 : 8 A 1.0000000
LUNO+0 : 9 A 0.0388600
LUNO+1 : 10 A 0.0034304
LUNO+2 : 11 A 0.0007363
LUNO+3 : 12 A 0.0005626

Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr


Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.6598 Y: -1.3066 Z: 0.0149
Electronic Dipole Moment: (a.u.)
X: -0.1825 Y: 0.4655 Z: -0.1430
Dipole Moment: (a.u.)
X: 0.4773 Y: -0.8410 Z: -0.1281 Total: 0.9755
Dipole Moment: (Debye)
X: 1.2131 Y: -2.1377 Z: -0.3257 Total: 2.4794
MINTS: Wrapper to libmints.
by Justin Turney
Calculation information:
Number of threads: 4
Number of atoms: 4
Number of AO shells: 30
Number of SO shells: 30
Number of primitives: 52
Number of atomic orbitals: 60
Number of basis functions: 58
Number of irreps: 1
Integral cutoff 0.00e+00
Number of functions per irrep: [ 58 ]
OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.
Computing two-electron integrals...done
Computed 1423752 non-zero two-electron integrals.
Stored in file 33.

*** tstart() called on fredrickmutungas-MacBook-Pro.local


*** at Sun Mar 5 20:36:35 2017

Wfn Parameters:
--------------------
Wavefunction = CCSD_T
Number of irreps = 1
Number of MOs = 58
Number of active MOs = 58
AO-Basis = NONE
Semicanonical = false
Reference = UHF
Print Level = 1
IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A 58 0 7 1 50 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 AA/AB first half-transformation.
Sorting AA/AB half-transformed integrals.
Starting BB first half-transformation.
Sorting BB half-transformed integrals.
First half integral transformation complete.
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB second half-transformation.
Two-electron integral transformation complete.
(OO|OV)...
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB second half-transformation.
Two-electron integral transformation complete.
(OO|VV)...
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB second half-transformation.
Two-electron integral transformation complete.
(OV|OO)...
Starting AA/AB first half-transformation.
Sorting AA/AB half-transformed integrals.
Starting BB first half-transformation.
Sorting BB half-transformed integrals.
First half integral transformation complete.
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB second half-transformation.
Two-electron integral transformation complete.
(OV|OV)...
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB second half-transformation.
Two-electron integral transformation complete.
(OV|VV)...
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB second half-transformation.
Two-electron integral transformation complete.
(VV|OO)...
Starting AA/AB first half-transformation.
Sorting AA/AB half-transformed integrals.
Starting BB first half-transformation.
Sorting BB half-transformed integrals.
First half integral transformation complete.
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB second half-transformation.
Two-electron integral transformation complete.
(VV|OV)...
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB second half-transformation.
Two-electron integral transformation complete.
(VV|VV)...
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB second half-transformation.
Two-electron integral transformation complete.
Frozen core energy = 0.00000000000000
Size of irrep 0 of <AB|CD> integrals: 1.501 (MW) / 12.005 (MB)
Total: 1.501 (MW) / 12.005 (MB)
Size of irrep 0 of <ab|cd> integrals: 1.626 (MW) / 13.005 (MB)
Total: 1.626 (MW) / 13.005 (MB)
Size of irrep 0 of <Ab|Cd> integrals: 6.503 (MW) / 52.020 (MB)
Total: 6.503 (MW) / 52.020 (MB)
Size of irrep 0 of <IA|BC> integrals: 1.000 (MW) / 8.000 (MB)
Total: 1.000 (MW) / 8.000 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.929 (MW) / 7.428 (MB)
Total: 0.929 (MW) / 7.428 (MB)
Size of irrep 0 of <Ia|Bc> integrals: 1.040 (MW) / 8.323 (MB)
Total: 1.040 (MW) / 8.323 (MB)
Size of irrep 0 of <iA|bC> integrals: 0.892 (MW) / 7.140 (MB)
Total: 0.892 (MW) / 7.140 (MB)
Size of irrep 0 of tIjAb amplitudes: 0.143 (MW) / 1.142 (MB)
Total: 0.143 (MW) / 1.142 (MB)
Nuclear Rep. energy = 28.24637905011190
SCF energy = -93.42200498861699
One-electron energy = -181.75217559766600
Two-electron (AA) energy = 13.35981893526179
Two-electron (BB) energy = 10.62805179026462
Two-electron (AB) energy = 36.09592083340988
Two-electron energy = 60.08379155893630
Reference energy = -93.42200498861780
*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:37
2017
Module time:
user time = 1.16 seconds = 0.02 minutes
system time = 0.76 seconds = 0.01 minutes
total time = 2 seconds = 0.03 minutes
Total time:
user time = 172.26 seconds = 2.87 minutes
system time = 13.23 seconds = 0.22 minutes
total time = 158 seconds = 2.63 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:36:37 2017
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (wfn) = 28.246379050111905
SCF energy (wfn) = -93.422004988616990
Reference energy (file100) = -93.422004988617800
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = UHF
Brueckner = No
Memory (Mbytes) = 524.3
Maxiter = 50
R_Convergence = 1.0e-07
E_Convergence = 1.0e-06
Restart = Yes
DIIS = Yes
AO Basis = NONE
ABCD = NEW
Cache Level = 2
Cache Type = LRU
Print Level = 1
Num. of threads = 4
# 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 -0.3241352782077707
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Di
ag D2Diag
---- --------------------- --------- ---------- ---------- --------
-- --------
0 -0.324135278207787 0.000e+00 0.000000 0.000000 0.00000
0 0.000000
1 -0.331808081373036 8.635e-02 0.018646 0.000000 0.00000
0 0.000000
2 -0.343693572415427 3.614e-02 0.024795 0.000000 0.00000
0 0.000000
3 -0.348411234003716 2.717e-02 0.035950 0.000000 0.00000
0 0.000000
4 -0.348662519600836 1.291e-02 0.043093 0.000000 0.00000
0 0.000000
5 -0.348930274712231 5.412e-03 0.046268 0.000000 0.00000
0 0.000000
6 -0.348975885506295 1.766e-03 0.046861 0.000000 0.00000
0 0.000000
7 -0.348976710089635 5.660e-04 0.046912 0.000000 0.00000
0 0.000000
8 -0.348980619495308 3.022e-04 0.046940 0.000000 0.00000
0 0.000000
9 -0.348978134037366 1.411e-04 0.046945 0.000000 0.00000
0 0.000000
10 -0.348979014692271 6.242e-05 0.046947 0.000000 0.00000
0 0.000000
11 -0.348979530512402 2.431e-05 0.046950 0.000000 0.00000
0 0.000000
12 -0.348979961506530 9.990e-06 0.046951 0.000000 0.00000
0 0.000000
13 -0.348980242990338 5.013e-06 0.046952 0.000000 0.00000
0 0.000000
14 -0.348980259027462 2.447e-06 0.046952 0.000000 0.00000
0 0.000000
15 -0.348980218375170 1.111e-06 0.046952 0.000000 0.00000
0 0.000000
16 -0.348980199962990 4.873e-07 0.046952 0.000000 0.00000
0 0.000000
17 -0.348980194867549 2.022e-07 0.046952 0.000000 0.00000
0 0.000000
18 -0.348980198331629 9.207e-08 0.046952 0.000000 0.00000
0 0.000000
Iterations converged.

Largest TIA Amplitudes:


6 2 -0.0503569799
6 10 -0.0502657705
6 5 -0.0457199050
6 20 -0.0271251553
7 11 -0.0110664476
7 12 0.0108752278
5 8 -0.0103034403
6 26 0.0100279317
5 3 -0.0095083614
7 3 -0.0093232761
Largest Tia Amplitudes:
6 2 0.0758542782
5 6 0.0673889249
6 5 0.0502533836
5 10 0.0484178412
5 3 0.0429756413
6 7 0.0333878674
5 17 0.0298665366
6 8 0.0296679257
6 13 -0.0233010379
6 4 0.0199431767
Largest TIJAB Amplitudes:
6 5 17 5 0.0108505053
6 5 22 10 -0.0095106185
7 6 14 5 -0.0093994264
7 6 14 2 -0.0091342677
7 6 14 10 -0.0086506787
7 4 14 13 0.0086240528
6 5 26 25 -0.0083203956
6 5 13 10 -0.0082942787
6 4 23 14 0.0080211368
6 5 13 2 -0.0079845707
Largest Tijab Amplitudes:
6 5 10 2 0.0155786565
6 5 6 2 0.0125678929
6 5 3 2 0.0113941775
6 4 14 2 -0.0099251909
6 5 6 5 0.0097605347
6 5 10 9 -0.0091907067
5 4 14 10 -0.0087969671
6 5 10 8 0.0087956591
6 5 23 10 0.0086386255
6 5 13 10 0.0085147205
Largest TIjAb Amplitudes:
6 5 5 6 -0.0495043171
6 5 10 10 -0.0470439185
6 5 5 10 -0.0453745245
6 5 2 10 -0.0404406917
6 5 10 6 -0.0366219061
6 5 2 6 -0.0336427043
6 5 10 3 -0.0335378531
6 5 5 3 -0.0318538447
6 5 2 3 -0.0297518002
6 6 5 2 -0.0283519531
SCF energy (wfn) = -93.422004988616990
Reference energy (file100) = -93.422004988617800
Opposite-spin MP2 correlation energy = -0.247312851452606
Same-spin MP2 correlation energy = -0.076822426754828
MP2 correlation energy = -0.324135278207771
* MP2 total energy = -93.746140266825577
Opposite-spin CCSD correlation energy = -0.280289030995943
Same-spin CCSD correlation energy = -0.068691191907521
CCSD correlation energy = -0.348980198331629
* CCSD total energy = -93.770985186949432

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:46


2017
Module time:
user time = 7.01 seconds = 0.12 minutes
system time = 4.57 seconds = 0.08 minutes
total time = 9 seconds = 0.15 minutes
Total time:
user time = 179.27 seconds = 2.99 minutes
system time = 17.80 seconds = 0.30 minutes
total time = 167 seconds = 2.78 minutes
*** tstart() called on fredrickmutungas-MacBook-Pro.local
*** at Sun Mar 5 20:36:46 2017
**************************
* *
* CCTRIPLES *
* *
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Wave function = CCSD_T


Reference wfn = UHF
Nuclear Rep. energy (wfn) = 28.246379050111905
SCF energy (wfn) = -93.422004988616990
Reference energy (file100) = -93.422004988617800
CCSD energy (file100) = -0.348980198331629
Total CCSD energy (file100) = -93.770985186949432
Number of ijk index combinations:
Spin Case AAA: 56
Spin Case BBB: 35
Spin Case AAB: 196
Spin Case ABB: 168
AAA (T) energy = -0.000289800063207
BBB (T) energy = -0.000238257414798
AAB (T) energy = -0.006711099019542
ABB (T) energy = -0.005871183346100
(T) energy = -0.013110339843647
* CCSD(T) total energy = -93.784095526793081

*** tstop() called on fredrickmutungas-MacBook-Pro.local at Sun Mar 5 20:36:52


2017
Module time:
user time = 7.34 seconds = 0.12 minutes
system time = 1.21 seconds = 0.02 minutes
total time = 6 seconds = 0.10 minutes
Total time:
user time = 186.61 seconds = 3.11 minutes
system time = 19.01 seconds = 0.32 minutes
total time = 173 seconds = 2.88 minutes
*** Psi4 exiting successfully. Buy a developer a beer!