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output.dat
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-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 (no tag) Driver
Git: Rev {master} 13bf41bd1b0dd2a39d
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012)
(doi: 10.1002/wcms.93)
Additional Contributions by
A. E. DePrince, M. Saitow, U. Bozkaya, A. Yu. Sokolov
-----------------------------------------------------------------------
Psi4 started on: Tue Mar 1 12:48:52 2016
Process ID: 129071
PSI4DATADIR: /dev/shm/ward/PSI/4.0b6-20160226/intel-2016a-mt-Python-2.7.11/psi4-13bf41bd1b0dd2a39d00bfe703c73e6f83aa3866/share
Memory level set to 256.000 MB
==> Input File <==
--------------------------------------------------------------------------
# Compute the IRC for HCN <-> NCH interconversion
# at the RHF/DZP level of theory, and print
# the path to a trajectory file for visualization
# in Jmol.
# grep '@IRC' on the output to see a nice printout
# of the progress of your IRC computation.
# 1. compute Hessian
molecule hcn {
H -0.5958806528 0.9889214459 0.0000000000
C -0.5958806528 -0.1660941336 0.0000000000
N 0.5535292657 0.0711607905 0.0000000000
}
set basis dzp
set hessian_write true # write the hessian to a file for later use
hessian('scf')
#####################################################
#### could split into separate input files here #####
#####################################################
# 2. read in Hessian and compute IRC
molecule hcn {
H -0.5958806528 0.9889214459 0.0000000000
C -0.5958806528 -0.1660941336 0.0000000000
N 0.5535292657 0.0711607905 0.0000000000
}
# g_convergence needs to be tight for IRCs:
set g_convergence gau_verytight
set {
basis dzp
opt_type irc
geom_maxiter 150
irc_direction backward
cart_hess_read true # read hessian back in from output.hcn.hess
}
energy = optimize('scf')
compare_values(energy, -92.86913416, 5, "Energy of last IRC point")
--------------------------------------------------------------------------
hessian() will perform frequency computation by finite difference of analytic gradients.
-------------------------------------------------------------
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 3.
Number of irreps is 2.
Number of SALCS is 3.
Index of salcs per irrep:
1 : 0 1 2
2 :
Number of SALC's per irrep:
Irrep 1: 3
Irrep 2: 0
Number of geometries (including reference) is 7.
Number of displacements per irrep:
Irrep 1: 6
Irrep 2: 0
-------------------------------------------------------------
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 1 of 7 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:53 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.598334682945 0.989084706740 0.000000000000 1.007825032070
C -0.595820545224 -0.165930872760 0.000000000000 12.000000000000
N 0.553654376966 0.071009133173 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.84125 B = 1.85611 C = 1.63663 [cm^-1]
Rotational constants: A = 414950.25505 B = 55644.63581 C = 49065.03719 [MHz]
Nuclear repulsion = 24.200738380627914
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 8.9171559561E-03.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -80.99117580132507 -8.09912e+01 1.73242e-01
@DF-RHF iter 2: -83.69550983698041 -2.70433e+00 8.92595e-02 DIIS
@DF-RHF iter 3: -89.52246847309098 -5.82696e+00 7.79199e-02 DIIS
@DF-RHF iter 4: -92.51492314223628 -2.99245e+00 2.38361e-02 DIIS
@DF-RHF iter 5: -92.77198076847446 -2.57058e-01 7.14143e-03 DIIS
@DF-RHF iter 6: -92.80565883225856 -3.36781e-02 2.28331e-03 DIIS
@DF-RHF iter 7: -92.80867513843830 -3.01631e-03 1.37165e-03 DIIS
@DF-RHF iter 8: -92.81038761191226 -1.71247e-03 4.50897e-04 DIIS
@DF-RHF iter 9: -92.81068023925171 -2.92627e-04 1.51982e-04 DIIS
@DF-RHF iter 10: -92.81070603953646 -2.58003e-05 5.13450e-05 DIIS
@DF-RHF iter 11: -92.81071109502099 -5.05548e-06 1.01137e-05 DIIS
@DF-RHF iter 12: -92.81071127682823 -1.81807e-07 2.57575e-06 DIIS
@DF-RHF iter 13: -92.81071128730389 -1.04757e-08 7.49364e-07 DIIS
@DF-RHF iter 14: -92.81071128829007 -9.86176e-10 2.07291e-07 DIIS
@DF-RHF iter 15: -92.81071128838374 -9.36780e-11 6.39396e-08 DIIS
@DF-RHF iter 16: -92.81071128839220 -8.45546e-12 1.10356e-08 DIIS
@DF-RHF iter 17: -92.81071128839250 -2.98428e-13 1.73542e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659814 2Ap -11.300012 3Ap -1.304874
4Ap -0.715385 5Ap -0.619267 1App -0.532207
6Ap -0.491897
Virtual:
7Ap 0.097891 2App 0.163357 8Ap 0.246133
9Ap 0.324478 10Ap 0.425333 3App 0.484087
11Ap 0.559245 12Ap 0.695568 4App 0.756069
13Ap 0.763186 14Ap 0.964052 15Ap 1.107041
16Ap 1.274581 5App 1.505803 17Ap 1.634041
6App 1.760719 18Ap 1.867919 7App 2.124228
19Ap 2.153280 20Ap 2.396862 8App 2.455716
21Ap 2.681154 9App 2.808162 22Ap 2.822773
23Ap 3.080230 24Ap 3.274577 25Ap 4.084869
26Ap 4.210891 27Ap 27.485572 28Ap 35.646994
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81071128839250
=> Energetics <=
Nuclear Repulsion Energy = 24.2007383806279144
One-Electron Energy = -172.7759912163683111
Two-Electron Energy = 55.7645415473478891
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8107112883925112
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5625 Y: 0.9270 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3646 Y: -0.3769 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1980 Y: 0.5501 Z: 0.0000 Total: 0.5847
Dipole Moment: (Debye)
X: -0.5032 Y: 1.3983 Z: 0.0000 Total: 1.4861
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:53 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:53 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.598334682945 0.989084706740 0.000000000000 1.007825032070
C -0.595820545224 -0.165930872760 0.000000000000 12.000000000000
N 0.553654376966 0.071009133173 0.000000000000 14.003074004780
Nuclear repulsion = 24.200738380627914
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000194748621 0.000296082198 0.000000000000
2 -0.000206173055 -0.000494706466 0.000000000000
3 0.000011424433 0.000198624268 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:53 2016
Module time:
user time = 0.16 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.30 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 2 of 7 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:53 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.593426622639 0.988758185035 0.000000000000 1.007825032070
C -0.595940760360 -0.166257394465 0.000000000000 12.000000000000
N 0.553404154450 0.071312447802 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.86164 B = 1.85713 C = 1.63771 [cm^-1]
Rotational constants: A = 415561.44930 B = 55675.33721 C = 49097.44842 [MHz]
Nuclear repulsion = 24.208313128144930
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 8.9231654148E-03.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -80.99434483590434 -8.09943e+01 1.73255e-01
@DF-RHF iter 2: -83.69668211547409 -2.70234e+00 8.92729e-02 DIIS
@DF-RHF iter 3: -89.51973194925642 -5.82305e+00 7.79215e-02 DIIS
@DF-RHF iter 4: -92.51691249752002 -2.99718e+00 2.37471e-02 DIIS
@DF-RHF iter 5: -92.77225068453660 -2.55338e-01 7.11348e-03 DIIS
@DF-RHF iter 6: -92.80571064095935 -3.34600e-02 2.26281e-03 DIIS
@DF-RHF iter 7: -92.80870231330263 -2.99167e-03 1.36109e-03 DIIS
@DF-RHF iter 8: -92.81039554310871 -1.69323e-03 4.45495e-04 DIIS
@DF-RHF iter 9: -92.81068113319506 -2.85590e-04 1.50324e-04 DIIS
@DF-RHF iter 10: -92.81070617843076 -2.50452e-05 5.10261e-05 DIIS
@DF-RHF iter 11: -92.81071109969341 -4.92126e-06 1.00990e-05 DIIS
@DF-RHF iter 12: -92.81071128060137 -1.80908e-07 2.57145e-06 DIIS
@DF-RHF iter 13: -92.81071129108750 -1.04861e-08 7.46311e-07 DIIS
@DF-RHF iter 14: -92.81071129206831 -9.80805e-10 2.06760e-07 DIIS
@DF-RHF iter 15: -92.81071129216127 -9.29674e-11 6.34230e-08 DIIS
@DF-RHF iter 16: -92.81071129216966 -8.38440e-12 1.08640e-08 DIIS
@DF-RHF iter 17: -92.81071129216980 -1.42109e-13 1.71297e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659856 2Ap -11.300143 3Ap -1.305487
4Ap -0.715122 5Ap -0.619688 1App -0.532405
6Ap -0.491992
Virtual:
7Ap 0.098572 2App 0.163375 8Ap 0.245687
9Ap 0.324608 10Ap 0.425372 3App 0.484031
11Ap 0.559084 12Ap 0.695518 4App 0.755983
13Ap 0.763204 14Ap 0.963842 15Ap 1.105805
16Ap 1.274468 5App 1.504924 17Ap 1.635946
6App 1.760596 18Ap 1.868699 7App 2.125597
19Ap 2.151535 20Ap 2.397164 8App 2.454915
21Ap 2.680300 9App 2.808035 22Ap 2.825530
23Ap 3.081963 24Ap 3.273854 25Ap 4.085721
26Ap 4.210181 27Ap 27.485485 28Ap 35.647002
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81071129216980
=> Energetics <=
Nuclear Repulsion Energy = 24.2083131281449297
One-Electron Energy = -172.7886644358938781
Two-Electron Energy = 55.7696400155791707
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8107112921697706
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5579 Y: 0.9267 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3634 Y: -0.3772 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1945 Y: 0.5495 Z: 0.0000 Total: 0.5829
Dipole Moment: (Debye)
X: -0.4944 Y: 1.3966 Z: 0.0000 Total: 1.4815
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:53 2016
Module time:
user time = 0.12 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.46 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:53 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.593426622639 0.988758185035 0.000000000000 1.007825032070
C -0.595940760360 -0.166257394465 0.000000000000 12.000000000000
N 0.553404154450 0.071312447802 0.000000000000 14.003074004780
Nuclear repulsion = 24.208313128144930
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000196489719 -0.000293818124 -0.000000000000
2 0.000206685400 0.000492669478 0.000000000000
3 -0.000010195681 -0.000198851353 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:53 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.64 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 3 of 7 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:53 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.986387849628 0.000000000000 1.007825032070
C -0.595903338883 -0.165886031207 0.000000000000 12.000000000000
N 0.553548706660 0.071164803383 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.91729 B = 1.85651 C = 1.63801 [cm^-1]
Rotational constants: A = 417229.98570 B = 55656.83732 C = 49106.25610 [MHz]
Nuclear repulsion = 24.213754422221474
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 8.9157177841E-03.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -80.99358134657547 -8.09936e+01 1.73262e-01
@DF-RHF iter 2: -83.69263660759758 -2.69906e+00 8.93003e-02 DIIS
@DF-RHF iter 3: -89.51996633982388 -5.82733e+00 7.79199e-02 DIIS
@DF-RHF iter 4: -92.51613918338887 -2.99617e+00 2.37771e-02 DIIS
@DF-RHF iter 5: -92.77217605022551 -2.56037e-01 7.10985e-03 DIIS
@DF-RHF iter 6: -92.80566466240668 -3.34886e-02 2.27813e-03 DIIS
@DF-RHF iter 7: -92.80867404228660 -3.00938e-03 1.36999e-03 DIIS
@DF-RHF iter 8: -92.81038695891340 -1.71292e-03 4.48189e-04 DIIS
@DF-RHF iter 9: -92.81067629147636 -2.89333e-04 1.51392e-04 DIIS
@DF-RHF iter 10: -92.81070177407952 -2.54826e-05 5.12409e-05 DIIS
@DF-RHF iter 11: -92.81070676066746 -4.98659e-06 1.01246e-05 DIIS
@DF-RHF iter 12: -92.81070694273217 -1.82065e-07 2.58035e-06 DIIS
@DF-RHF iter 13: -92.81070695328202 -1.05499e-08 7.51519e-07 DIIS
@DF-RHF iter 14: -92.81070695427535 -9.93325e-10 2.08478e-07 DIIS
@DF-RHF iter 15: -92.81070695437000 -9.46585e-11 6.39141e-08 DIIS
@DF-RHF iter 16: -92.81070695437870 -8.69704e-12 1.09532e-08 DIIS
@DF-RHF iter 17: -92.81070695437887 -1.70530e-13 1.71982e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659935 2Ap -11.299979 3Ap -1.305475
4Ap -0.715837 5Ap -0.619617 1App -0.532393
6Ap -0.491978
Virtual:
7Ap 0.098389 2App 0.163315 8Ap 0.246514
9Ap 0.324704 10Ap 0.424972 3App 0.484028
11Ap 0.559144 12Ap 0.695486 4App 0.755966
13Ap 0.763137 14Ap 0.963955 15Ap 1.106910
16Ap 1.275414 5App 1.505101 17Ap 1.634682
6App 1.760594 18Ap 1.869532 7App 2.124920
19Ap 2.154594 20Ap 2.397423 8App 2.457911
21Ap 2.682490 9App 2.808075 22Ap 2.824129
23Ap 3.082165 24Ap 3.278902 25Ap 4.085349
26Ap 4.210574 27Ap 27.485636 28Ap 35.646885
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81070695437887
=> Energetics <=
Nuclear Repulsion Energy = 24.2137544222214736
One-Electron Energy = -172.7984975340031326
Two-Electron Energy = 55.7740361574028043
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8107069543788441
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5602 Y: 0.9245 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3646 Y: -0.3763 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1957 Y: 0.5482 Z: 0.0000 Total: 0.5821
Dipole Moment: (Debye)
X: -0.4973 Y: 1.3934 Z: 0.0000 Total: 1.4795
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:54 2016
Module time:
user time = 0.12 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 0.80 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:54 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.986387849628 0.000000000000 1.007825032070
C -0.595903338883 -0.165886031207 0.000000000000 12.000000000000
N 0.553548706660 0.071164803383 0.000000000000 14.003074004780
Nuclear repulsion = 24.213754422221481
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000299054827 -0.001495129552 -0.000000000000
2 -0.000331919110 0.001188500006 -0.000000000000
3 0.000032864282 0.000306629546 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:54 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.98 seconds = 0.02 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 4 of 7 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:54 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.991455042147 0.000000000000 1.007825032070
C -0.595857966701 -0.166302236018 0.000000000000 12.000000000000
N 0.553509824756 0.071156777592 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.78599 B = 1.85673 C = 1.63634 [cm^-1]
Rotational constants: A = 413293.47601 B = 55663.24350 C = 49056.24429 [MHz]
Nuclear repulsion = 24.195333776531115
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 8.9245287092E-03.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -80.99196483265115 -8.09920e+01 1.73235e-01
@DF-RHF iter 2: -83.69954809069344 -2.70758e+00 8.92324e-02 DIIS
@DF-RHF iter 3: -89.52224375757444 -5.82270e+00 7.79215e-02 DIIS
@DF-RHF iter 4: -92.51567739347209 -2.99343e+00 2.38065e-02 DIIS
@DF-RHF iter 5: -92.77204609383620 -2.56369e-01 7.14506e-03 DIIS
@DF-RHF iter 6: -92.80569600370484 -3.36499e-02 2.26804e-03 DIIS
@DF-RHF iter 7: -92.80869464029458 -2.99864e-03 1.36282e-03 DIIS
@DF-RHF iter 8: -92.81038758240068 -1.69294e-03 4.48200e-04 DIIS
@DF-RHF iter 9: -92.81067644880154 -2.88866e-04 1.50920e-04 DIIS
@DF-RHF iter 10: -92.81070180969738 -2.53609e-05 5.11311e-05 DIIS
@DF-RHF iter 11: -92.81070679932805 -4.98963e-06 1.00886e-05 DIIS
@DF-RHF iter 12: -92.81070698001184 -1.80684e-07 2.56706e-06 DIIS
@DF-RHF iter 13: -92.81070699042576 -1.04139e-08 7.44220e-07 DIIS
@DF-RHF iter 14: -92.81070699139944 -9.73685e-10 2.05591e-07 DIIS
@DF-RHF iter 15: -92.81070699149126 -9.18163e-11 6.34528e-08 DIIS
@DF-RHF iter 16: -92.81070699149981 -8.55493e-12 1.09468e-08 DIIS
@DF-RHF iter 17: -92.81070699150000 -1.84741e-13 1.72858e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659736 2Ap -11.300174 3Ap -1.304887
4Ap -0.714674 5Ap -0.619336 1App -0.532220
6Ap -0.491910
Virtual:
7Ap 0.098068 2App 0.163418 8Ap 0.245305
9Ap 0.324384 10Ap 0.425736 3App 0.484090
11Ap 0.559185 12Ap 0.695601 4App 0.756085
13Ap 0.763254 14Ap 0.963936 15Ap 1.105937
16Ap 1.273653 5App 1.505635 17Ap 1.635302
6App 1.760721 18Ap 1.867069 7App 2.124906
19Ap 2.150231 20Ap 2.396606 8App 2.452727
21Ap 2.678984 9App 2.808124 22Ap 2.824164
23Ap 3.080004 24Ap 3.269604 25Ap 4.085231
26Ap 4.210496 27Ap 27.485417 28Ap 35.647107
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81070699150000
=> Energetics <=
Nuclear Repulsion Energy = 24.1953337765311147
One-Electron Energy = -172.7662080401905484
Two-Electron Energy = 55.7601672721594355
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8107069915000125
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5602 Y: 0.9293 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3634 Y: -0.3779 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1968 Y: 0.5514 Z: 0.0000 Total: 0.5855
Dipole Moment: (Debye)
X: -0.5002 Y: 1.4015 Z: 0.0000 Total: 1.4881
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:54 2016
Module time:
user time = 0.12 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 1.13 seconds = 0.02 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:54 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.991455042147 0.000000000000 1.007825032070
C -0.595857966701 -0.166302236018 0.000000000000 12.000000000000
N 0.553509824756 0.071156777592 0.000000000000 14.003074004780
Nuclear repulsion = 24.195333776531115
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000297064777 0.001473808533 0.000000000000
2 0.000330742126 -0.001167648070 0.000000000000
3 -0.000033677349 -0.000306160463 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:54 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 1.31 seconds = 0.02 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 5 of 7 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:54 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.988921445887 0.000000000000 1.007825032070
C -0.596429586055 -0.166207441422 0.000000000000 12.000000000000
N 0.553999676644 0.071257890146 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.85085 B = 1.85340 C = 1.63467 [cm^-1]
Rotational constants: A = 415238.01625 B = 55563.68343 C = 49006.09684 [MHz]
Nuclear repulsion = 24.186953370352686
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 8.9354814596E-03.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -81.00060476440355 -8.10006e+01 1.73174e-01
@DF-RHF iter 2: -83.69803955429205 -2.69743e+00 8.92278e-02 DIIS
@DF-RHF iter 3: -89.51544051939317 -5.81740e+00 7.79481e-02 DIIS
@DF-RHF iter 4: -92.51437185886927 -2.99893e+00 2.38567e-02 DIIS
@DF-RHF iter 5: -92.77189292277443 -2.57521e-01 7.14552e-03 DIIS
@DF-RHF iter 6: -92.80564743745603 -3.37545e-02 2.28214e-03 DIIS
@DF-RHF iter 7: -92.80866707865307 -3.01964e-03 1.37229e-03 DIIS
@DF-RHF iter 8: -92.81038400728684 -1.71693e-03 4.51920e-04 DIIS
@DF-RHF iter 9: -92.81067744401112 -2.93437e-04 1.52200e-04 DIIS
@DF-RHF iter 10: -92.81070320441728 -2.57604e-05 5.15837e-05 DIIS
@DF-RHF iter 11: -92.81070828071552 -5.07630e-06 1.02047e-05 DIIS
@DF-RHF iter 12: -92.81070846513174 -1.84416e-07 2.59517e-06 DIIS
@DF-RHF iter 13: -92.81070847579782 -1.06661e-08 7.56487e-07 DIIS
@DF-RHF iter 14: -92.81070847680510 -1.00728e-09 2.09670e-07 DIIS
@DF-RHF iter 15: -92.81070847690096 -9.58522e-11 6.45656e-08 DIIS
@DF-RHF iter 16: -92.81070847690965 -8.69704e-12 1.11292e-08 DIIS
@DF-RHF iter 17: -92.81070847691002 -3.69482e-13 1.74478e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.660090 2Ap -11.300365 3Ap -1.304704
4Ap -0.715361 5Ap -0.619293 1App -0.532036
6Ap -0.491910
Virtual:
7Ap 0.098026 2App 0.163009 8Ap 0.245791
9Ap 0.324503 10Ap 0.425382 3App 0.484100
11Ap 0.559339 12Ap 0.695480 4App 0.755821
13Ap 0.763081 14Ap 0.962566 15Ap 1.106037
16Ap 1.273965 5App 1.505543 17Ap 1.634362
6App 1.759864 18Ap 1.868432 7App 2.124504
19Ap 2.151872 20Ap 2.396067 8App 2.455115
21Ap 2.680248 9App 2.806900 22Ap 2.823325
23Ap 3.079103 24Ap 3.273769 25Ap 4.084880
26Ap 4.210298 27Ap 27.485269 28Ap 35.646456
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81070847691002
=> Energetics <=
Nuclear Repulsion Energy = 24.1869533703526862
One-Electron Energy = -172.7478072656116979
Two-Electron Energy = 55.7501454183490068
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8107084769100084
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5602 Y: 0.9269 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3642 Y: -0.3776 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1960 Y: 0.5493 Z: 0.0000 Total: 0.5832
Dipole Moment: (Debye)
X: -0.4983 Y: 1.3961 Z: 0.0000 Total: 1.4823
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:54 2016
Module time:
user time = 0.12 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 1.46 seconds = 0.02 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:54 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.988921445887 0.000000000000 1.007825032070
C -0.596429586055 -0.166207441422 0.000000000000 12.000000000000
N 0.553999676644 0.071257890146 0.000000000000 14.003074004780
Nuclear repulsion = 24.186953370352686
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000068102279 -0.000029415469 -0.000000000000
2 -0.002262210556 -0.000383177858 -0.000000000000
3 0.002330312834 0.000412593327 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:54 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 1.64 seconds = 0.03 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 6 of 7 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:54 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.988921445887 0.000000000000 1.007825032070
C -0.595331719530 -0.165980825804 0.000000000000 12.000000000000
N 0.553058854772 0.071063690829 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.85196 B = 1.85984 C = 1.63969 [cm^-1]
Rotational constants: A = 415271.45915 B = 55756.64759 C = 49156.60885 [MHz]
Nuclear repulsion = 24.222132636739467
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 8.9048268612E-03.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -80.98491778630716 -8.09849e+01 1.73323e-01
@DF-RHF iter 2: -83.69414300980887 -2.70923e+00 8.93046e-02 DIIS
@DF-RHF iter 3: -89.52675838709041 -5.83262e+00 7.78932e-02 DIIS
@DF-RHF iter 4: -92.51744401224076 -2.99069e+00 2.37270e-02 DIIS
@DF-RHF iter 5: -92.77232986832598 -2.54886e-01 7.10968e-03 DIIS
@DF-RHF iter 6: -92.80571610571886 -3.33862e-02 2.26399e-03 DIIS
@DF-RHF iter 7: -92.80870451708788 -2.98841e-03 1.36049e-03 DIIS
@DF-RHF iter 8: -92.81039345614377 -1.68894e-03 4.44507e-04 DIIS
@DF-RHF iter 9: -92.81067829001483 -2.84834e-04 1.50115e-04 DIIS
@DF-RHF iter 10: -92.81070337600289 -2.50860e-05 5.07914e-05 DIIS
@DF-RHF iter 11: -92.81070827736528 -4.90136e-06 1.00097e-05 DIIS
@DF-RHF iter 12: -92.81070845573393 -1.78369e-07 2.55237e-06 DIIS
@DF-RHF iter 13: -92.81070846603447 -1.03005e-08 7.39334e-07 DIIS
@DF-RHF iter 14: -92.81070846699464 -9.60171e-10 2.04430e-07 DIIS
@DF-RHF iter 15: -92.81070846708545 -9.08074e-11 6.28151e-08 DIIS
@DF-RHF iter 16: -92.81070846709375 -8.29914e-12 1.07736e-08 DIIS
@DF-RHF iter 17: -92.81070846709395 -1.98952e-13 1.70388e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659580 2Ap -11.299789 3Ap -1.305656
4Ap -0.715148 5Ap -0.619660 1App -0.532577
6Ap -0.491978
Virtual:
7Ap 0.098435 2App 0.163723 8Ap 0.246030
9Ap 0.324582 10Ap 0.425322 3App 0.484019
11Ap 0.558989 12Ap 0.695606 4App 0.756230
13Ap 0.763311 14Ap 0.965320 15Ap 1.106815
16Ap 1.275096 5App 1.505183 17Ap 1.635617
6App 1.761453 18Ap 1.868177 7App 2.125323
19Ap 2.152948 20Ap 2.397954 8App 2.455515
21Ap 2.681223 9App 2.809298 22Ap 2.824970
23Ap 3.083091 24Ap 3.274673 25Ap 4.085704
26Ap 4.210776 27Ap 27.485790 28Ap 35.647537
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81070846709395
=> Energetics <=
Nuclear Repulsion Energy = 24.2221326367394667
One-Electron Energy = -172.8169045221377189
Two-Electron Energy = 55.7840634183043207
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8107084670939173
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5602 Y: 0.9269 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3638 Y: -0.3765 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1964 Y: 0.5504 Z: 0.0000 Total: 0.5843
Dipole Moment: (Debye)
X: -0.4992 Y: 1.3989 Z: 0.0000 Total: 1.4853
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:55 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 1.80 seconds = 0.03 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:55 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.988921445887 0.000000000000 1.007825032070
C -0.595331719530 -0.165980825804 0.000000000000 12.000000000000
N 0.553058854772 0.071063690829 0.000000000000 14.003074004780
Nuclear repulsion = 24.222132636739467
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000068161628 0.000029862424 0.000000000000
2 0.002277241792 0.000385703839 -0.000000000000
3 -0.002345403420 -0.000415566263 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:55 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 1.98 seconds = 0.03 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 7 of 7 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:55 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.988921445887 0.000000000000 1.007825032070
C -0.595880652792 -0.166094133613 0.000000000000 12.000000000000
N 0.553529265708 0.071160790487 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.85141 B = 1.85662 C = 1.63717 [cm^-1]
Rotational constants: A = 415254.71097 B = 55660.04165 C = 49081.27082 [MHz]
Nuclear repulsion = 24.204528363378330
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 8.9201391407E-03.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -80.99276853395992 -8.09928e+01 1.73248e-01
@DF-RHF iter 2: -83.69610483959555 -2.70334e+00 8.92661e-02 DIIS
@DF-RHF iter 3: -89.52110281504949 -5.82500e+00 7.79207e-02 DIIS
@DF-RHF iter 4: -92.51591622249849 -2.99481e+00 2.37917e-02 DIIS
@DF-RHF iter 5: -92.77211480209434 -2.56199e-01 7.12750e-03 DIIS
@DF-RHF iter 6: -92.80568416309802 -3.35694e-02 2.27307e-03 DIIS
@DF-RHF iter 7: -92.80868816499837 -3.00400e-03 1.36639e-03 DIIS
@DF-RHF iter 8: -92.81039106026179 -1.70290e-03 4.48200e-04 DIIS
@DF-RHF iter 9: -92.81068016519927 -2.89105e-04 1.51155e-04 DIIS
@DF-RHF iter 10: -92.81070558628259 -2.54211e-05 5.11860e-05 DIIS
@DF-RHF iter 11: -92.81071057436489 -4.98808e-06 1.01068e-05 DIIS
@DF-RHF iter 12: -92.81071075574130 -1.81376e-07 2.57371e-06 DIIS
@DF-RHF iter 13: -92.81071076622338 -1.04821e-08 7.47876e-07 DIIS
@DF-RHF iter 14: -92.81071076720693 -9.83547e-10 2.07037e-07 DIIS
@DF-RHF iter 15: -92.81071076730021 -9.32801e-11 6.36849e-08 DIIS
@DF-RHF iter 16: -92.81071076730869 -8.48388e-12 1.09500e-08 DIIS
@DF-RHF iter 17: -92.81071076730896 -2.70006e-13 1.72418e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659835 2Ap -11.300077 3Ap -1.305180
4Ap -0.715254 5Ap -0.619477 1App -0.532306
6Ap -0.491944
Virtual:
7Ap 0.098231 2App 0.163366 8Ap 0.245910
9Ap 0.324543 10Ap 0.425352 3App 0.484059
11Ap 0.559164 12Ap 0.695543 4App 0.756025
13Ap 0.763196 14Ap 0.963946 15Ap 1.106423
16Ap 1.274529 5App 1.505363 17Ap 1.634988
6App 1.760657 18Ap 1.868305 7App 2.124913
19Ap 2.152410 20Ap 2.397012 8App 2.455315
21Ap 2.680738 9App 2.808099 22Ap 2.824145
23Ap 3.081093 24Ap 3.274219 25Ap 4.085294
26Ap 4.210536 27Ap 27.485530 28Ap 35.646996
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81071076730896
=> Energetics <=
Nuclear Repulsion Energy = 24.2045283633783299
One-Electron Energy = -172.7823313791069779
Two-Electron Energy = 55.7670922484196723
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8107107673089757
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5602 Y: 0.9269 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3640 Y: -0.3771 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1962 Y: 0.5498 Z: 0.0000 Total: 0.5838
Dipole Moment: (Debye)
X: -0.4987 Y: 1.3975 Z: 0.0000 Total: 1.4838
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:55 2016
Module time:
user time = 0.12 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 2.13 seconds = 0.04 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:55 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.988921445887 0.000000000000 1.007825032070
C -0.595880652792 -0.166094133613 0.000000000000 12.000000000000
N 0.553529265708 0.071160790487 0.000000000000 14.003074004780
Nuclear repulsion = 24.204528363378330
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000000128883 0.000000207575 0.000000000000
2 -0.000000777360 -0.000000194737 -0.000000000000
3 0.000000906241 -0.000000012838 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:55 2016
Module time:
user time = 0.19 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 2.32 seconds = 0.04 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
-------------------------------------------------------------
Computing second-derivative from gradients using projected,
symmetry-adapted, cartesian coordinates (fd_freq_1).
7 gradients passed in, including the reference geometry.
Generating complete list of displacements from unique ones.
Irrep Harmonic Frequency
(cm-1)
-----------------------------------------------
Ap 1197.5825i
Ap 2208.1010
Ap 2885.4708
-----------------------------------------------
Normal Modes (mass-weighted).
Molecular mass is 27.01090 amu.
Frequencies in cm^-1; force constants in au.
Frequency: 1197.58i
Force constant: -0.0543
X Y Z mass
H 0.914 0.109 0.000 1.007825
C -0.119 -0.268 0.000 12.000000
N -0.135 0.219 0.000 14.003074
Frequency: 2208.10
Force constant: 0.1845
X Y Z mass
H 0.065 -0.025 0.000 1.007825
C 0.711 0.139 0.000 12.000000
N -0.675 -0.122 0.000 14.003074
Frequency: 2885.47
Force constant: 0.3151
X Y Z mass
H -0.162 0.957 0.000 1.007825
C 0.067 -0.226 0.000 12.000000
N -0.019 -0.048 0.000 14.003074
-------------------------------------------------------------
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:55 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.988921445887 0.000000000000 1.007825032070
C -0.595880652792 -0.166094133613 0.000000000000 12.000000000000
N 0.553529265708 0.071160790487 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.85141 B = 1.85662 C = 1.63717 [cm^-1]
Rotational constants: A = 415254.71097 B = 55660.04165 C = 49081.27082 [MHz]
Nuclear repulsion = 24.204528363378326
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 8.9201391407E-03.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -80.99276853385813 -8.09928e+01 1.73248e-01
@DF-RHF iter 2: -83.69610483958854 -2.70334e+00 8.92661e-02 DIIS
@DF-RHF iter 3: -89.52110281493346 -5.82500e+00 7.79207e-02 DIIS
@DF-RHF iter 4: -92.51591622242367 -2.99481e+00 2.37917e-02 DIIS
@DF-RHF iter 5: -92.77211480201545 -2.56199e-01 7.12750e-03 DIIS
@DF-RHF iter 6: -92.80568416301888 -3.35694e-02 2.27307e-03 DIIS
@DF-RHF iter 7: -92.80868816491923 -3.00400e-03 1.36639e-03 DIIS
@DF-RHF iter 8: -92.81039106018279 -1.70290e-03 4.48200e-04 DIIS
@DF-RHF iter 9: -92.81068016512022 -2.89105e-04 1.51155e-04 DIIS
@DF-RHF iter 10: -92.81070558620347 -2.54211e-05 5.11860e-05 DIIS
@DF-RHF iter 11: -92.81071057428592 -4.98808e-06 1.01068e-05 DIIS
@DF-RHF iter 12: -92.81071075566229 -1.81376e-07 2.57371e-06 DIIS
@DF-RHF iter 13: -92.81071076614428 -1.04820e-08 7.47876e-07 DIIS
@DF-RHF iter 14: -92.81071076712776 -9.83476e-10 2.07037e-07 DIIS
@DF-RHF iter 15: -92.81071076722112 -9.33653e-11 6.36849e-08 DIIS
@DF-RHF iter 16: -92.81071076722971 -8.58336e-12 1.09500e-08 DIIS
@DF-RHF iter 17: -92.81071076722969 1.42109e-14 1.72418e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659835 2Ap -11.300077 3Ap -1.305180
4Ap -0.715254 5Ap -0.619477 1App -0.532306
6Ap -0.491944
Virtual:
7Ap 0.098231 2App 0.163366 8Ap 0.245910
9Ap 0.324543 10Ap 0.425352 3App 0.484059
11Ap 0.559164 12Ap 0.695543 4App 0.756025
13Ap 0.763196 14Ap 0.963946 15Ap 1.106423
16Ap 1.274529 5App 1.505363 17Ap 1.634988
6App 1.760657 18Ap 1.868305 7App 2.124913
19Ap 2.152410 20Ap 2.397012 8App 2.455315
21Ap 2.680738 9App 2.808099 22Ap 2.824145
23Ap 3.081093 24Ap 3.274219 25Ap 4.085294
26Ap 4.210536 27Ap 27.485530 28Ap 35.646996
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81071076722969
=> Energetics <=
Nuclear Repulsion Energy = 24.2045283633783264
One-Electron Energy = -172.7823313790771635
Two-Electron Energy = 55.7670922484691403
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8107107672296934
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5602 Y: 0.9269 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3640 Y: -0.3771 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1962 Y: 0.5498 Z: 0.0000 Total: 0.5838
Dipole Moment: (Debye)
X: -0.4987 Y: 1.3975 Z: 0.0000 Total: 1.4838
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:55 2016
Module time:
user time = 0.11 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 2.47 seconds = 0.04 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:55 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.595880652792 0.988921445887 0.000000000000 1.007825032070
C -0.595880652792 -0.166094133613 0.000000000000 12.000000000000
N 0.553529265708 0.071160790487 0.000000000000 14.003074004780
Nuclear repulsion = 24.204528363378330
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000000140544 -0.000000077413 0.000000000000
2 0.000000092059 0.000000201878 0.000000000000
3 0.000000048485 -0.000000124465 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:55 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 2.65 seconds = 0.04 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Internal coordinates to be generated automatically.
Detected frag with atoms: 1 2 3
---Fragment 1 Bond Connectivity---
1 : 2
2 : 1 3
3 : 2
---Fragment 1 Geometry and Gradient---
H -1.1260512417 1.8687906997 0.0000000000
C -1.1260512417 -0.3138724248 0.0000000000
N 1.0460187187 0.1344744054 0.0000000000
-0.0000001405 -0.0000000774 0.0000000000
0.0000000921 0.0000002019 0.0000000000
0.0000000485 -0.0000001245 -0.0000000000
Previous optimization step data not found. Starting new optimization.
IRC data object created
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.182663 1.155016
R(2,3) = 2.217860 1.173641
B(1,2,3) = 1.367241 78.337117
Current energy : -92.8107107672
Cartesian Hessian matrix read in from external file:
-0.036569 -0.055096 0.000000 0.038457 0.092234 0.000000 -0.001888 -0.037137
0.000000
-0.055096 0.290184 0.000000 0.061374 -0.233523 0.000000 -0.006278 -0.056661
0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
0.038457 0.061374 0.000000 1.125740 0.140289 0.000000 -1.164197 -0.201663
0.000000
0.092234 -0.233523 0.000000 0.140289 0.188835 0.000000 -0.232522 0.044688
0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
-0.001888 -0.006278 0.000000 -1.164197 -0.232522 0.000000 1.166085 0.238800
0.000000
-0.037137 -0.056661 0.000000 -0.201663 0.044688 0.000000 0.238800 0.011973
0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
Read in cartesian Hessian and transformed it.
IRC_DATA is empty, so we are at the transition state.
Stepping in backward direction from TS.
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) = 1.155016 0.000001 0.027437 1.182452
2 R(2,3) = 1.173641 -0.000000 0.004049 1.177690
3 B(1,2,3) = 78.337117 -0.000000 -2.577579 75.759538
---------------------------------------------------------------------------
@IRC
@IRC **** Point 0 on IRC path ****
@IRC Final energy: -92.8107107672297
@IRC Arc path distance: 0.0000000000000
@IRC Linear path distance: 0.0000000000000
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.5958806528 0.9889214459 0.0000000000
@IRC C -0.5958806528 -0.1660941336 0.0000000000
@IRC N 0.5535292657 0.0711607905 0.0000000000
@IRC
@IRC
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) = 1.182452 0.000001 0.027437 1.209889
2 R(2,3) = 1.177690 -0.000000 0.004049 1.181738
3 B(1,2,3) = 75.759538 -0.000000 -2.577579 73.181960
---------------------------------------------------------------------------
Norm of target step-size 0.13814
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.5661467778 1.0029837960 0.0000000000
C -0.6071022573 -0.2062121424 0.0000000000
N 0.5350169952 0.0972164492 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.552673645935 1.006774280781 0.000000000000
C -0.593629125448 -0.202421657694 0.000000000000
N 0.548490127075 0.101006933908 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:56 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.552673645935 1.006774280781 0.000000000000 1.007825032070
C -0.593629125448 -0.202421657694 0.000000000000 12.000000000000
N 0.548490127075 0.101006933908 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.08716 B = 1.84898 C = 1.62009 [cm^-1]
Rotational constants: A = 392343.29946 B = 55430.95432 C = 48569.03523 [MHz]
Nuclear repulsion = 24.029638536476266
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.2292169108E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.78175184149752 -9.27818e+01 4.99628e-03
@DF-RHF iter 1: -92.81014773642079 -2.83959e-02 7.30631e-04
@DF-RHF iter 2: -92.81079090758284 -6.43171e-04 3.56278e-04 DIIS
@DF-RHF iter 3: -92.81099001245214 -1.99105e-04 1.86322e-04 DIIS
@DF-RHF iter 4: -92.81104847170978 -5.84593e-05 9.02252e-05 DIIS
@DF-RHF iter 5: -92.81105759021122 -9.11850e-06 3.03594e-05 DIIS
@DF-RHF iter 6: -92.81105905491714 -1.46471e-06 6.98727e-06 DIIS
@DF-RHF iter 7: -92.81105913914543 -8.42283e-08 2.44083e-06 DIIS
@DF-RHF iter 8: -92.81105915041866 -1.12732e-08 7.32090e-07 DIIS
@DF-RHF iter 9: -92.81105915147950 -1.06084e-09 3.45097e-07 DIIS
@DF-RHF iter 10: -92.81105915179336 -3.13861e-10 6.91917e-08 DIIS
@DF-RHF iter 11: -92.81105915180389 -1.05302e-11 1.09933e-08 DIIS
@DF-RHF iter 12: -92.81105915180403 -1.42109e-13 1.77756e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659545 2Ap -11.306802 3Ap -1.305824
4Ap -0.700873 5Ap -0.623075 1App -0.531402
6Ap -0.492976
Virtual:
7Ap 0.106679 2App 0.161881 8Ap 0.224827
9Ap 0.324102 10Ap 0.434401 3App 0.483745
11Ap 0.558305 12Ap 0.695082 4App 0.754611
13Ap 0.763384 14Ap 0.952440 15Ap 1.070413
16Ap 1.253954 5App 1.498523 17Ap 1.672587
6App 1.753824 18Ap 1.864331 19Ap 2.073035
7App 2.145412 20Ap 2.390589 8App 2.394457
21Ap 2.629609 9App 2.797124 22Ap 2.864480
23Ap 3.080533 24Ap 3.175650 25Ap 4.094994
26Ap 4.194883 27Ap 27.477569 28Ap 35.647254
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81105915180403
=> Energetics <=
Nuclear Repulsion Energy = 24.0296385364762664
One-Electron Energy = -172.4404013623310163
Two-Electron Energy = 55.5997036740507085
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8110591518040451
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5197 Y: 0.9435 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3399 Y: -0.3884 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1798 Y: 0.5551 Z: 0.0000 Total: 0.5835
Dipole Moment: (Debye)
X: -0.4569 Y: 1.4110 Z: 0.0000 Total: 1.4832
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:56 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 2.81 seconds = 0.05 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 3 seconds = 0.05 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:56 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.552673645935 1.006774280781 0.000000000000 1.007825032070
C -0.593629125448 -0.202421657694 0.000000000000 12.000000000000
N 0.548490127075 0.101006933908 0.000000000000 14.003074004780
Nuclear repulsion = 24.029638536476266
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.012231924774 0.015350849638 -0.000000000000
2 -0.005520208549 -0.006566321840 0.000000000000
3 0.017752133322 -0.008784527799 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:56 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 2.98 seconds = 0.05 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 3 seconds = 0.05 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -1.0444018317 1.9025276683 0.0000000000
C -1.1217964716 -0.3825214964 0.0000000000
N 1.0364961268 0.1908754426 0.0000000000
-0.0122319248 0.0153508496 -0.0000000000
-0.0055202085 -0.0065663218 0.0000000000
0.0177521333 -0.0087845278 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.286359 1.209889
R(2,3) = 2.233162 1.181738
B(1,2,3) = 1.277266 73.181960
Current energy : -92.8110591518
Energy change for the previous step:
Projected : -0.0001810310
Actual : -0.0003483846
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 1
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.209889 -0.122988 -0.028853 1.181036
2 R(2,3) = 1.181738 -0.122769 -0.004520 1.177219
3 B(1,2,3) = 73.181960 -0.002217 -0.084281 73.097679
---------------------------------------------------------------------------
Gradient in step direction: -0.0178245527
Hessian in step direction : 0.2810554629
Projected energy change for next step: -0.000555742291053
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 1 1 -92.81105915 -3.48e-04 o 1.37e-02 9.06e-03 5.45e-02 3.19e-02 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.5473218753 0.9896222490 0.0000000000
C -0.5948596821 -0.1904568743 0.0000000000
N 0.5443689131 0.1061941824 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.544838333497 0.982257496788 0.000000000000
C -0.592376140371 -0.197821626488 0.000000000000
N 0.546852454880 0.098829430179 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:56 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.544838333497 0.982257496788 0.000000000000 1.007825032070
C -0.592376140371 -0.197821626488 0.000000000000 12.000000000000
N 0.546852454880 0.098829430179 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.75098 B = 1.86262 C = 1.64042 [cm^-1]
Rotational constants: A = 412244.11679 B = 55839.88888 C = 49178.49231 [MHz]
Nuclear repulsion = 24.205660127306896
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.1348860997E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.82929766928623 -9.28293e+01 1.26599e-03
@DF-RHF iter 1: -92.81161539017330 1.76823e-02 2.07097e-04
@DF-RHF iter 2: -92.81164100849823 -2.56183e-05 6.93347e-05 DIIS
@DF-RHF iter 3: -92.81164306485893 -2.05636e-06 2.51289e-05 DIIS
@DF-RHF iter 4: -92.81164352233685 -4.57478e-07 1.41098e-05 DIIS
@DF-RHF iter 5: -92.81164368152736 -1.59191e-07 3.14274e-06 DIIS
@DF-RHF iter 6: -92.81164370090202 -1.93747e-08 9.27804e-07 DIIS
@DF-RHF iter 7: -92.81164370274655 -1.84453e-09 3.34966e-07 DIIS
@DF-RHF iter 8: -92.81164370300634 -2.59789e-10 9.29938e-08 DIIS
@DF-RHF iter 9: -92.81164370302402 -1.76783e-11 2.59919e-08 DIIS
@DF-RHF iter 10: -92.81164370302507 -1.05160e-12 8.23753e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659582 2Ap -11.304884 3Ap -1.311963
4Ap -0.705430 5Ap -0.626081 1App -0.533790
6Ap -0.493514
Virtual:
7Ap 0.109754 2App 0.162901 8Ap 0.232037
9Ap 0.325517 10Ap 0.430075 3App 0.483199
11Ap 0.557168 12Ap 0.694979 4App 0.754754
13Ap 0.762964 14Ap 0.957774 15Ap 1.077304
16Ap 1.261302 5App 1.492618 17Ap 1.673918
6App 1.756329 18Ap 1.879794 19Ap 2.097279
7App 2.147268 20Ap 2.397649 8App 2.421583
21Ap 2.645593 9App 2.801745 22Ap 2.871001
23Ap 3.102863 24Ap 3.218057 25Ap 4.099637
26Ap 4.196474 27Ap 27.480637 28Ap 35.648951
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81164370302507
=> Energetics <=
Nuclear Repulsion Energy = 24.2056601273068956
One-Electron Energy = -172.7641218044809932
Two-Electron Energy = 55.7468179741490317
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8116437030250836
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5124 Y: 0.9205 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3440 Y: -0.3786 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1684 Y: 0.5419 Z: 0.0000 Total: 0.5675
Dipole Moment: (Debye)
X: -0.4279 Y: 1.3775 Z: 0.0000 Total: 1.4424
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:56 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 3.15 seconds = 0.05 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 3 seconds = 0.05 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:56 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.544838333497 0.982257496788 0.000000000000 1.007825032070
C -0.592376140371 -0.197821626488 0.000000000000 12.000000000000
N 0.546852454880 0.098829430179 0.000000000000 14.003074004780
Nuclear repulsion = 24.205660127306896
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.009699132613 0.001938970825 0.000000000000
2 0.001536134174 0.006063195315 -0.000000000000
3 0.008162998438 -0.008002166140 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:56 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 3.33 seconds = 0.06 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 3 seconds = 0.05 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -1.0295952370 1.8561976609 0.0000000000
C -1.1194286730 -0.3738286972 0.0000000000
N 1.0334013748 0.1867605569 0.0000000000
-0.0096991326 0.0019389708 0.0000000000
0.0015361342 0.0060631953 -0.0000000000
0.0081629984 -0.0080021661 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.231835 1.181036
R(2,3) = 2.224621 1.177219
B(1,2,3) = 1.275795 73.097679
Current energy : -92.8116437030
Energy change for the previous step:
Projected : -0.0005557423
Actual : -0.0005845512
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 2 1
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.181036 -0.012745 -0.000858 1.180178
2 R(2,3) = 1.177219 -0.048469 -0.000121 1.177097
3 B(1,2,3) = 73.097679 -0.001659 -0.051246 73.046433
---------------------------------------------------------------------------
Gradient in step direction: -0.0125190485
Hessian in step direction : 0.2787747037
Projected energy change for next step: -0.000022875041663
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 1 2 -92.81164370 -5.85e-04 o 5.28e-04 3.36e-04 1.62e-03 1.08e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.5443074603 0.9815722300 0.0000000000
C -0.5925421089 -0.1976198441 0.0000000000
N 0.5464875503 0.0993129146 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.544064359165 0.981257504220 0.000000000000
C -0.592299007713 -0.197934569924 0.000000000000
N 0.546730651439 0.098998188752 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:56 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.544064359165 0.981257504220 0.000000000000 1.007825032070
C -0.592299007713 -0.197934569924 0.000000000000 12.000000000000
N 0.546730651439 0.098998188752 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.77766 B = 1.86311 C = 1.64118 [cm^-1]
Rotational constants: A = 413043.73471 B = 55854.77971 C = 49201.40735 [MHz]
Nuclear repulsion = 24.212254636724751
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.1336336990E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.81229685995871 -9.28123e+01 5.07526e-05
@DF-RHF iter 1: -92.81166647360303 6.30386e-04 9.33678e-06
@DF-RHF iter 2: -92.81166653275243 -5.91494e-08 3.24606e-06 DIIS
@DF-RHF iter 3: -92.81166654235938 -9.60695e-09 1.64157e-06 DIIS
@DF-RHF iter 4: -92.81166654686402 -4.50464e-09 9.40479e-07 DIIS
@DF-RHF iter 5: -92.81166654793445 -1.07043e-09 2.99097e-07 DIIS
@DF-RHF iter 6: -92.81166654807647 -1.42023e-10 4.72094e-08 DIIS
@DF-RHF iter 7: -92.81166654807981 -3.33955e-12 1.28604e-08 DIIS
@DF-RHF iter 8: -92.81166654808021 -3.97904e-13 3.50213e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659577 2Ap -11.304865 3Ap -1.312256
4Ap -0.705523 5Ap -0.626255 1App -0.533887
6Ap -0.493551
Virtual:
7Ap 0.109977 2App 0.162929 8Ap 0.232189
9Ap 0.325585 10Ap 0.429960 3App 0.483168
11Ap 0.557112 12Ap 0.694970 4App 0.754748
13Ap 0.762935 14Ap 0.957928 15Ap 1.077294
16Ap 1.261457 5App 1.492304 17Ap 1.674336
6App 1.756373 18Ap 1.880569 19Ap 2.097714
7App 2.147509 20Ap 2.397931 8App 2.422393
21Ap 2.645887 9App 2.801842 22Ap 2.871614
23Ap 3.103918 24Ap 3.219290 25Ap 4.099924
26Ap 4.196406 27Ap 27.480677 28Ap 35.649051
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81166654808021
=> Energetics <=
Nuclear Repulsion Energy = 24.2122546367247509
One-Electron Energy = -172.7760138483100150
Two-Electron Energy = 55.7520926635050245
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8116665480802254
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5116 Y: 0.9196 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3439 Y: -0.3783 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1677 Y: 0.5413 Z: 0.0000 Total: 0.5667
Dipole Moment: (Debye)
X: -0.4264 Y: 1.3759 Z: 0.0000 Total: 1.4405
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:56 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 3.50 seconds = 0.06 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 3 seconds = 0.05 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:56 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.544064359165 0.981257504220 0.000000000000 1.007825032070
C -0.592299007713 -0.197934569924 0.000000000000 12.000000000000
N 0.546730651439 0.098998188752 0.000000000000 14.003074004780
Nuclear repulsion = 24.212254636724751
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.009685440178 0.001395216193 0.000000000000
2 0.001774348575 0.006628538613 -0.000000000000
3 0.007911091603 -0.008023754805 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:57 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 3.67 seconds = 0.06 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 4 seconds = 0.07 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -1.0281326375 1.8543079488 0.0000000000
C -1.1192829134 -0.3740421294 0.0000000000
N 1.0331711997 0.1870794644 0.0000000000
-0.0096854402 0.0013952162 0.0000000000
0.0017743486 0.0066285386 -0.0000000000
0.0079110916 -0.0080237548 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.230214 1.180178
R(2,3) = 2.224391 1.177097
B(1,2,3) = 1.274901 73.046433
Current energy : -92.8116665481
Energy change for the previous step:
Projected : -0.0000228750
Actual : -0.0000228451
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 3 2
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.180178 -0.008224 0.000027 1.180206
2 R(2,3) = 1.177097 -0.046394 -0.000005 1.177092
3 B(1,2,3) = 73.046433 -0.001652 -0.001654 73.044778
---------------------------------------------------------------------------
Gradient in step direction: -0.0104810544
Hessian in step direction : 0.0768400752
Projected energy change for next step: -0.000000630285233
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 1 3 -92.81166655 -2.28e-05 o 1.65e-05 1.07e-05 5.18e-05 3.47e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.5440545082 0.9812675633 0.0000000000
C -0.5922981168 -0.1979516011 0.0000000000
N 0.5467199096 0.0990051608 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.544049702756 0.981271139892 0.000000000000
C -0.592293311381 -0.197948024522 0.000000000000
N 0.546724715094 0.099008737350 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:57 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.544049702756 0.981271139892 0.000000000000 1.007825032070
C -0.592293311381 -0.197948024522 0.000000000000 12.000000000000
N 0.546724715094 0.099008737350 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 13.77722 B = 1.86314 C = 1.64119 [cm^-1]
Rotational constants: A = 413030.57947 B = 55855.43887 C = 49201.73215 [MHz]
Nuclear repulsion = 24.212302011236964
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.1336337299E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.81166701453074 -9.28117e+01 2.20660e-06
@DF-RHF iter 1: -92.81166717819528 -1.63665e-07 2.75870e-07
@DF-RHF iter 2: -92.81166717828540 -9.01252e-11 1.32176e-07 DIIS
@DF-RHF iter 3: -92.81166717831479 -2.93880e-11 5.92052e-08 DIIS
@DF-RHF iter 4: -92.81166717831948 -4.68958e-12 2.90899e-08 DIIS
@DF-RHF iter 5: -92.81166717832065 -1.16529e-12 1.08072e-08 DIIS
@DF-RHF iter 6: -92.81166717832087 -2.27374e-13 2.29980e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.659574 2Ap -11.304865 3Ap -1.312259
4Ap -0.705516 5Ap -0.626258 1App -0.533888
6Ap -0.493552
Virtual:
7Ap 0.109982 2App 0.162931 8Ap 0.232181
9Ap 0.325585 10Ap 0.429965 3App 0.483167
11Ap 0.557110 12Ap 0.694970 4App 0.754749
13Ap 0.762936 14Ap 0.957935 15Ap 1.077282
16Ap 1.261452 5App 1.492302 17Ap 1.674356
6App 1.756377 18Ap 1.880567 19Ap 2.097681
7App 2.147520 20Ap 2.397936 8App 2.422366
21Ap 2.645871 9App 2.801848 22Ap 2.871632
23Ap 3.103932 24Ap 3.219244 25Ap 4.099931
26Ap 4.196402 27Ap 27.480676 28Ap 35.649057
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81166717832087
=> Energetics <=
Nuclear Repulsion Energy = 24.2123020112369645
One-Electron Energy = -172.7761144175637185
Two-Electron Energy = 55.7521452280058867
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8116671783208602
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.5116 Y: 0.9196 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3439 Y: -0.3783 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1677 Y: 0.5413 Z: 0.0000 Total: 0.5667
Dipole Moment: (Debye)
X: -0.4264 Y: 1.3760 Z: 0.0000 Total: 1.4405
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:57 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 3.84 seconds = 0.06 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 4 seconds = 0.07 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:57 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.544049702756 0.981271139892 0.000000000000 1.007825032070
C -0.592293311381 -0.197948024522 0.000000000000 12.000000000000
N 0.546724715094 0.099008737350 0.000000000000 14.003074004780
Nuclear repulsion = 24.212302011236964
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.009690016895 0.001404879840 -0.000000000000
2 0.001791538999 0.006627347737 0.000000000000
3 0.007898477896 -0.008032227577 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:57 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 4.02 seconds = 0.07 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 4 seconds = 0.07 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -1.0281049409 1.8543337165 0.0000000000
C -1.1192721489 -0.3740675549 0.0000000000
N 1.0331599816 0.1870993984 0.0000000000
-0.0096900169 0.0014048798 -0.0000000000
0.0017915390 0.0066273477 0.0000000000
0.0078984779 -0.0080322276 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.230265 1.180206
R(2,3) = 2.224381 1.177092
B(1,2,3) = 1.274872 73.044778
Current energy : -92.8116671783
Energy change for the previous step:
Projected : -0.0000006303
Actual : -0.0000006302
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 4.
Steps to be used in Hessian update: 3 2
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.180206 -0.008302 -0.000001 1.180205
2 R(2,3) = 1.177092 -0.046274 0.000000 1.177092
3 B(1,2,3) = 73.044778 -0.001653 0.000057 73.044835
---------------------------------------------------------------------------
Gradient in step direction: 0.0120076534
Hessian in step direction : 0.0705316632
Projected energy change for next step: 0.000000022364676
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 1 4 -92.81166718 -6.30e-07 o 6.31e-07 * 3.88e-07 * 1.52e-06 * 1.08e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.180205 -0.008302 -0.002249 1.177956
2 R(2,3) = 1.177092 -0.046274 -0.000597 1.176495
3 B(1,2,3) = 73.044835 -0.001653 -2.714712 70.330124
---------------------------------------------------------------------------
@IRC
@IRC **** Point -1 on IRC path is optimized ****
@IRC Final energy: -92.8116671783209
@IRC Arc path distance: 0.1940543319423
@IRC Linear path distance: 0.1041161005655
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.5440500671 0.9812708753 0.0000000000
@IRC C -0.5922933425 -0.1979474970 0.0000000000
@IRC N 0.5467251106 0.0990084744 0.0000000000
@IRC
@IRC
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) = 1.177956 -0.008302 -0.002249 1.175707
2 R(2,3) = 1.176495 -0.046274 -0.000597 1.175898
3 B(1,2,3) = 70.330124 -0.001653 -2.714712 67.615412
---------------------------------------------------------------------------
Norm of target step-size 0.09517
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.5011419574 0.9583461367 0.0000000000
C -0.6056324509 -0.2127085242 0.0000000000
N 0.5171561093 0.1366942403 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.481487759712 0.946222049387 0.000000000000
C -0.585978253186 -0.224832611517 0.000000000000
N 0.536810306975 0.124570152978 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:57 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.481487759712 0.946222049387 0.000000000000 1.007825032070
C -0.585978253186 -0.224832611517 0.000000000000 12.000000000000
N 0.536810306975 0.124570152978 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 14.76490 B = 1.87854 C = 1.66651 [cm^-1]
Rotational constants: A = 442640.58627 B = 56317.24011 C = 49960.72786 [MHz]
Nuclear repulsion = 24.432392313906540
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.2834418805E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.82929526857652 -9.28293e+01 4.60174e-03
@DF-RHF iter 1: -92.81345304108393 1.58422e-02 7.04621e-04
@DF-RHF iter 2: -92.81396793017996 -5.14889e-04 3.13558e-04 DIIS
@DF-RHF iter 3: -92.81412352339390 -1.55593e-04 1.52924e-04 DIIS
@DF-RHF iter 4: -92.81416742684266 -4.39034e-05 6.09018e-05 DIIS
@DF-RHF iter 5: -92.81417092222088 -3.49538e-06 2.35965e-05 DIIS
@DF-RHF iter 6: -92.81417155814029 -6.35919e-07 4.72149e-06 DIIS
@DF-RHF iter 7: -92.81417158496103 -2.68207e-08 1.25212e-06 DIIS
@DF-RHF iter 8: -92.81417158687853 -1.91750e-09 2.81467e-07 DIIS
@DF-RHF iter 9: -92.81417158697337 -9.48432e-11 7.78919e-08 DIIS
@DF-RHF iter 10: -92.81417158698542 -1.20508e-11 3.25434e-08 DIIS
@DF-RHF iter 11: -92.81417158698792 -2.50111e-12 5.78302e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.657352 2Ap -11.309054 3Ap -1.327028
4Ap -0.700128 5Ap -0.638337 1App -0.537430
6Ap -0.496255
Virtual:
7Ap 0.126072 2App 0.163386 8Ap 0.228778
9Ap 0.328248 10Ap 0.430890 3App 0.481086
11Ap 0.554221 12Ap 0.694817 4App 0.754427
13Ap 0.759474 14Ap 0.963417 15Ap 1.057298
16Ap 1.253242 5App 1.474716 17Ap 1.711275
6App 1.754712 18Ap 1.935340 19Ap 2.073443
7App 2.161592 20Ap 2.408425 8App 2.439484
21Ap 2.635178 9App 2.800449 22Ap 2.910531
23Ap 3.160755 24Ap 3.218114 25Ap 4.118684
26Ap 4.186912 27Ap 27.475898 28Ap 35.659157
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81417158698792
=> Energetics <=
Nuclear Repulsion Energy = 24.4323923139065400
One-Electron Energy = -173.1619591055457192
Two-Electron Energy = 55.9153952046512401
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8141715869879249
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4529 Y: 0.8867 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3092 Y: -0.3709 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1437 Y: 0.5158 Z: 0.0000 Total: 0.5354
Dipole Moment: (Debye)
X: -0.3653 Y: 1.3110 Z: 0.0000 Total: 1.3610
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:57 2016
Module time:
user time = 0.15 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 4.20 seconds = 0.07 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 4 seconds = 0.07 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:57 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.481487759712 0.946222049387 0.000000000000 1.007825032070
C -0.585978253186 -0.224832611517 0.000000000000 12.000000000000
N 0.536810306975 0.124570152978 0.000000000000 14.003074004780
Nuclear repulsion = 24.432392313906544
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.015152538579 -0.015089517076 0.000000000000
2 0.009145918361 0.027619984262 0.000000000000
3 0.006006620217 -0.012530467186 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:57 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 4.37 seconds = 0.07 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 4 seconds = 0.07 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.9098800022 1.7881005342 0.0000000000
C -1.1073384183 -0.4248720615 0.0000000000
N 1.0144244655 0.2354034735 0.0000000000
-0.0151525386 -0.0150895171 0.0000000000
0.0091459184 0.0276199843 0.0000000000
0.0060066202 -0.0125304672 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.221765 1.175707
R(2,3) = 2.222125 1.175898
B(1,2,3) = 1.180112 67.615412
Current energy : -92.8141715870
Energy change for the previous step:
Projected : -0.0026209059
Actual : -0.0025044087
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 5 4
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.175707 0.134921 0.021940 1.197647
2 R(2,3) = 1.175898 -0.016577 0.002131 1.178029
3 B(1,2,3) = 67.615412 -0.002325 0.073422 67.688834
---------------------------------------------------------------------------
Gradient in step direction: -0.0151582394
Hessian in step direction : 0.2722067850
Projected energy change for next step: -0.000395333335502
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 2 1 -92.81417159 -2.50e-03 o 1.05e-02 8.26e-03 4.15e-02 2.41e-02 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.4846746417 0.9594093502 0.0000000000
C -0.5846772805 -0.2340550648 0.0000000000
N 0.5386962163 0.1206053054 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.486111409108 0.965069991187 0.000000000000
C -0.586114047972 -0.228394423819 0.000000000000
N 0.537259448859 0.126265946349 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:57 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.486111409108 0.965069991187 0.000000000000 1.007825032070
C -0.586114047972 -0.228394423819 0.000000000000 12.000000000000
N 0.537259448859 0.126265946349 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 14.21028 B = 1.87223 C = 1.65428 [cm^-1]
Rotational constants: A = 426013.48667 B = 56128.05792 C = 49593.96245 [MHz]
Nuclear repulsion = 24.317160468903360
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.3280340898E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.80288834527036 -9.28029e+01 9.45862e-04
@DF-RHF iter 1: -92.81453683583123 -1.16485e-02 1.53658e-04
@DF-RHF iter 2: -92.81455067287800 -1.38370e-05 5.29722e-05 DIIS
@DF-RHF iter 3: -92.81455192783233 -1.25495e-06 2.01501e-05 DIIS
@DF-RHF iter 4: -92.81455222566728 -2.97835e-07 1.05983e-05 DIIS
@DF-RHF iter 5: -92.81455232246896 -9.68017e-08 2.23998e-06 DIIS
@DF-RHF iter 6: -92.81455233133227 -8.86331e-09 5.60865e-07 DIIS
@DF-RHF iter 7: -92.81455233187529 -5.43025e-10 1.81189e-07 DIIS
@DF-RHF iter 8: -92.81455233194032 -6.50289e-11 4.28981e-08 DIIS
@DF-RHF iter 9: -92.81455233194288 -2.55795e-12 9.63146e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.656891 2Ap -11.309963 3Ap -1.322257
4Ap -0.696439 5Ap -0.636677 1App -0.535800
6Ap -0.495820
Virtual:
7Ap 0.124945 2App 0.163083 8Ap 0.222484
9Ap 0.327268 10Ap 0.434113 3App 0.481507
11Ap 0.554785 12Ap 0.694691 4App 0.754602
13Ap 0.760333 14Ap 0.961144 15Ap 1.051280
16Ap 1.249935 5App 1.478350 17Ap 1.711427
6App 1.753859 18Ap 1.924148 19Ap 2.051115
7App 2.161630 20Ap 2.405068 8App 2.417927
21Ap 2.624767 9App 2.798613 22Ap 2.906825
23Ap 3.149225 24Ap 3.182778 25Ap 4.116101
26Ap 4.185602 27Ap 27.474192 28Ap 35.658287
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81455233194288
=> Energetics <=
Nuclear Repulsion Energy = 24.3171604689033600
One-Electron Energy = -172.9557313395094980
Two-Electron Energy = 55.8240185386632746
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8145523319428776
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4573 Y: 0.9044 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3046 Y: -0.3778 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1527 Y: 0.5266 Z: 0.0000 Total: 0.5483
Dipole Moment: (Debye)
X: -0.3881 Y: 1.3385 Z: 0.0000 Total: 1.3936
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:57 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 4.54 seconds = 0.08 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 4 seconds = 0.07 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:57 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.486111409108 0.965069991187 0.000000000000 1.007825032070
C -0.586114047972 -0.228394423819 0.000000000000 12.000000000000
N 0.537259448859 0.126265946349 0.000000000000 14.003074004780
Nuclear repulsion = 24.317160468903360
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.017097419826 -0.003681453729 0.000000000000
2 0.006087876758 0.018042144289 0.000000000000
3 0.011009543068 -0.014360690560 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:58 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 4.72 seconds = 0.08 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 5 seconds = 0.08 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.9186174333 1.8237179824 0.0000000000
C -1.1075950333 -0.4316029113 0.0000000000
N 1.0152732206 0.2386080585 0.0000000000
-0.0170974198 -0.0036814537 0.0000000000
0.0060878768 0.0180421443 0.0000000000
0.0110095431 -0.0143606906 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.263224 1.197647
R(2,3) = 2.226152 1.178029
B(1,2,3) = 1.181393 67.688834
Current energy : -92.8145523319
Energy change for the previous step:
Projected : -0.0003953333
Actual : -0.0003807450
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 6 5
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.197647 0.041986 -0.000580 1.197067
2 R(2,3) = 1.178029 -0.050877 -0.000080 1.177949
3 B(1,2,3) = 67.688834 -0.002881 0.034890 67.723724
---------------------------------------------------------------------------
Gradient in step direction: 0.0219466855
Hessian in step direction : 0.0585230252
Projected energy change for next step: 0.000027747437350
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 2 2 -92.81455233 -3.81e-04 o 2.12e-04 1.81e-04 1.10e-03 7.29e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.4863117311 0.9648657707 0.0000000000
C -0.5860516458 -0.2280391049 0.0000000000
N 0.5373973687 0.1261148480 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.486403480717 0.964793867597 0.000000000000
C -0.586143395329 -0.228111007962 0.000000000000
N 0.537305619104 0.126042944884 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:58 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.486403480717 0.964793867597 0.000000000000 1.007825032070
C -0.586143395329 -0.228111007962 0.000000000000 12.000000000000
N 0.537305619104 0.126042944884 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 14.21749 B = 1.87241 C = 1.65452 [cm^-1]
Rotational constants: A = 426229.54662 B = 56133.55860 C = 49601.18420 [MHz]
Nuclear repulsion = 24.319248476385237
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.3252813467E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.81473085215346 -9.28147e+01 4.21300e-05
@DF-RHF iter 1: -92.81452454884879 2.06303e-04 5.75007e-06
@DF-RHF iter 2: -92.81452458383916 -3.49904e-08 2.83344e-06 DIIS
@DF-RHF iter 3: -92.81452459272401 -8.88485e-09 1.76189e-06 DIIS
@DF-RHF iter 4: -92.81452459640458 -3.68057e-09 5.98186e-07 DIIS
@DF-RHF iter 5: -92.81452459692733 -5.22746e-10 1.80959e-07 DIIS
@DF-RHF iter 6: -92.81452459698772 -6.03961e-11 4.32620e-08 DIIS
@DF-RHF iter 7: -92.81452459699049 -2.77112e-12 1.10659e-08 DIIS
@DF-RHF iter 8: -92.81452459699067 -1.70530e-13 1.61487e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.656919 2Ap -11.309898 3Ap -1.322300
4Ap -0.696574 5Ap -0.636641 1App -0.535832
6Ap -0.495812
Virtual:
7Ap 0.124877 2App 0.163099 8Ap 0.222669
9Ap 0.327278 10Ap 0.434014 3App 0.481510
11Ap 0.554782 12Ap 0.694696 4App 0.754602
13Ap 0.760347 14Ap 0.961183 15Ap 1.051574
16Ap 1.250091 5App 1.478347 17Ap 1.711245
6App 1.753914 18Ap 1.923998 19Ap 2.051860
7App 2.161613 20Ap 2.405110 8App 2.418300
21Ap 2.625097 9App 2.798704 22Ap 2.906761
23Ap 3.149242 24Ap 3.183657 25Ap 4.116080
26Ap 4.185687 27Ap 27.474291 28Ap 35.658240
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81452459699067
=> Energetics <=
Nuclear Repulsion Energy = 24.3192484763852370
One-Electron Energy = -172.9595942513139164
Two-Electron Energy = 55.8258211779379820
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8145245969906938
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4575 Y: 0.9041 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3050 Y: -0.3776 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1526 Y: 0.5265 Z: 0.0000 Total: 0.5482
Dipole Moment: (Debye)
X: -0.3878 Y: 1.3382 Z: 0.0000 Total: 1.3933
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:58 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 4.89 seconds = 0.08 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 5 seconds = 0.08 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:58 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.486403480717 0.964793867597 0.000000000000 1.007825032070
C -0.586143395329 -0.228111007962 0.000000000000 12.000000000000
N 0.537305619104 0.126042944884 0.000000000000 14.003074004780
Nuclear repulsion = 24.319248476385241
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.017016024597 -0.003862947091 0.000000000000
2 0.006192999518 0.018176208843 -0.000000000000
3 0.010823025079 -0.014313261753 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:58 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 5.06 seconds = 0.08 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 5 seconds = 0.08 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.9191693686 1.8231961844 0.0000000000
C -1.1076504918 -0.4310673329 0.0000000000
N 1.0153604698 0.2381866468 0.0000000000
-0.0170160246 -0.0038629471 0.0000000000
0.0061929995 0.0181762088 -0.0000000000
0.0108230251 -0.0143132618 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.262129 1.197067
R(2,3) = 2.226000 1.177949
B(1,2,3) = 1.182002 67.723724
Current energy : -92.8145245970
Energy change for the previous step:
Projected : 0.0000277474
Actual : 0.0000277350
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 7.
Steps to be used in Hessian update: 6 5
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.197067 0.043396 -0.000032 1.197035
2 R(2,3) = 1.177949 -0.049589 -0.000000 1.177948
3 B(1,2,3) = 67.723724 -0.002863 -0.001730 67.721994
---------------------------------------------------------------------------
Gradient in step direction: -0.0119203946
Hessian in step direction : 0.3389804853
Projected energy change for next step: -0.000000813462228
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 2 3 -92.81452460 2.77e-05 o 2.11e-05 1.56e-05 6.13e-05 3.94e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.4863864501 0.9647679612 0.0000000000
C -0.5861505033 -0.2281023570 0.0000000000
N 0.5372956965 0.1260602004 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.486378783625 0.964756138805 0.000000000000
C -0.586142836807 -0.228114179341 0.000000000000
N 0.537303362985 0.126048378018 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:58 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.486378783625 0.964756138805 0.000000000000 1.007825032070
C -0.586142836807 -0.228114179341 0.000000000000 12.000000000000
N 0.537303362985 0.126048378018 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 14.21860 B = 1.87242 C = 1.65453 [cm^-1]
Rotational constants: A = 426262.75549 B = 56133.62390 C = 49601.68488 [MHz]
Nuclear repulsion = 24.319423834965168
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.3253161553E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.81454446297647 -9.28145e+01 1.92071e-06
@DF-RHF iter 1: -92.81452541020660 1.90528e-05 3.28229e-07
@DF-RHF iter 2: -92.81452541027485 -6.82547e-11 1.03477e-07 DIIS
@DF-RHF iter 3: -92.81452541028433 -9.47864e-12 4.75315e-08 DIIS
@DF-RHF iter 4: -92.81452541028878 -4.44800e-12 1.40050e-08 DIIS
@DF-RHF iter 5: -92.81452541028918 -3.97904e-13 5.33886e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.656920 2Ap -11.309899 3Ap -1.322310
4Ap -0.696578 5Ap -0.636646 1App -0.535834
6Ap -0.495814
Virtual:
7Ap 0.124883 2App 0.163098 8Ap 0.222677
9Ap 0.327280 10Ap 0.434009 3App 0.481509
11Ap 0.554781 12Ap 0.694696 4App 0.754601
13Ap 0.760344 14Ap 0.961184 15Ap 1.051576
16Ap 1.250092 5App 1.478337 17Ap 1.711251
6App 1.753913 18Ap 1.924034 19Ap 2.051885
7App 2.161613 20Ap 2.405115 8App 2.418340
21Ap 2.625108 9App 2.798703 22Ap 2.906771
23Ap 3.149268 24Ap 3.183708 25Ap 4.116088
26Ap 4.185687 27Ap 27.474292 28Ap 35.658243
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81452541028918
=> Energetics <=
Nuclear Repulsion Energy = 24.3194238349651677
One-Electron Energy = -172.9598984174477891
Two-Electron Energy = 55.8259491721934467
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8145254102891784
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4575 Y: 0.9041 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.3050 Y: -0.3776 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1525 Y: 0.5265 Z: 0.0000 Total: 0.5481
Dipole Moment: (Debye)
X: -0.3877 Y: 1.3382 Z: 0.0000 Total: 1.3932
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:58 2016
Module time:
user time = 0.12 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 5.22 seconds = 0.09 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 5 seconds = 0.08 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:58 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.486378783625 0.964756138805 0.000000000000 1.007825032070
C -0.586142836807 -0.228114179341 0.000000000000 12.000000000000
N 0.537303362985 0.126048378018 0.000000000000 14.003074004780
Nuclear repulsion = 24.319423834965171
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.017014540180 -0.003883820563 0.000000000000
2 0.006192528905 0.018193240568 -0.000000000000
3 0.010822011274 -0.014309420006 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:58 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 5.39 seconds = 0.09 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 5 seconds = 0.08 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.9191226979 1.8231248874 0.0000000000
C -1.1076494363 -0.4310733260 0.0000000000
N 1.0153562063 0.2381969139 0.0000000000
-0.0170145402 -0.0038838206 0.0000000000
0.0061925289 0.0181932406 -0.0000000000
0.0108220113 -0.0143094200 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.262068 1.197035
R(2,3) = 2.226000 1.177948
B(1,2,3) = 1.181972 67.721994
Current energy : -92.8145254103
Energy change for the previous step:
Projected : -0.0000008135
Actual : -0.0000008133
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 8.
Steps to be used in Hessian update: 7 6
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.197035 0.043569 -0.000001 1.197034
2 R(2,3) = 1.177948 -0.049589 0.000000 1.177948
3 B(1,2,3) = 67.721994 -0.002863 -0.000075 67.721919
---------------------------------------------------------------------------
Gradient in step direction: -0.0135105269
Hessian in step direction : 0.3353413004
Projected energy change for next step: -0.000000036542888
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 2 4 -92.81452541 -8.13e-07 o 8.21e-07 * 6.04e-07 * 2.37e-06 * 1.56e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.197034 0.043569 0.019075 1.216109
2 R(2,3) = 1.177948 -0.049589 0.001453 1.179402
3 B(1,2,3) = 67.721919 -0.002863 -2.608244 65.113675
---------------------------------------------------------------------------
@IRC
@IRC **** Point -2 on IRC path is optimized ****
@IRC Final energy: -92.8145254102892
@IRC Arc path distance: 0.3913142779079
@IRC Linear path distance: 0.2023242153561
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.4863780648 0.9647551054 0.0000000000
@IRC C -0.5861431431 -0.2281138709 0.0000000000
@IRC N 0.5373029505 0.1260491029 0.0000000000
@IRC
@IRC
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) = 1.216109 0.043569 0.019075 1.235184
2 R(2,3) = 1.179402 -0.049589 0.001453 1.180855
3 B(1,2,3) = 65.113675 -0.002863 -2.608244 62.505432
---------------------------------------------------------------------------
Norm of target step-size 0.11626
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.4489794548 0.9661863382 0.0000000000
C -0.5954963720 -0.2602770216 0.0000000000
N 0.5092575694 0.1567810208 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.431679854211 0.964489291606 0.000000000000
C -0.578196771428 -0.261974068216 0.000000000000
N 0.526557170057 0.155083974176 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:58 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.431679854211 0.964489291606 0.000000000000 1.007825032070
C -0.578196771428 -0.261974068216 0.000000000000 12.000000000000
N 0.526557170057 0.155083974176 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 14.48082 B = 1.86979 C = 1.65597 [cm^-1]
Rotational constants: A = 434124.07018 B = 56054.76803 C = 49644.58307 [MHz]
Nuclear repulsion = 24.345152652539667
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5629823904E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.81580578932616 -9.28158e+01 5.28034e-03
@DF-RHF iter 1: -92.81818760937681 -2.38182e-03 7.46490e-04
@DF-RHF iter 2: -92.81876688419361 -5.79275e-04 3.53718e-04 DIIS
@DF-RHF iter 3: -92.81892631912281 -1.59435e-04 2.23936e-04 DIIS
@DF-RHF iter 4: -92.81898025278272 -5.39337e-05 6.93425e-05 DIIS
@DF-RHF iter 5: -92.81898748440341 -7.23162e-06 1.79732e-05 DIIS
@DF-RHF iter 6: -92.81898797806926 -4.93666e-07 5.20356e-06 DIIS
@DF-RHF iter 7: -92.81898801181505 -3.37458e-08 1.38571e-06 DIIS
@DF-RHF iter 8: -92.81898801409852 -2.28347e-09 2.32552e-07 DIIS
@DF-RHF iter 9: -92.81898801418383 -8.53078e-11 9.48553e-08 DIIS
@DF-RHF iter 10: -92.81898801420394 -2.01084e-11 3.42820e-08 DIIS
@DF-RHF iter 11: -92.81898801420682 -2.88480e-12 5.10951e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.651556 2Ap -11.316609 3Ap -1.327998
4Ap -0.683857 5Ap -0.648456 1App -0.535451
6Ap -0.497860
Virtual:
7Ap 0.137820 2App 0.162767 8Ap 0.211897
9Ap 0.328142 10Ap 0.441940 3App 0.479846
11Ap 0.553350 12Ap 0.694412 13Ap 0.755221
4App 0.755369 14Ap 0.969986 15Ap 1.026035
16Ap 1.238029 5App 1.472034 17Ap 1.729956
6App 1.750972 18Ap 1.962644 19Ap 2.018474
7App 2.155228 20Ap 2.410259 8App 2.427751
21Ap 2.612505 9App 2.795127 22Ap 2.918158
23Ap 3.112082 24Ap 3.206641 25Ap 4.121127
26Ap 4.183199 27Ap 27.463672 28Ap 35.671512
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81898801420682
=> Energetics <=
Nuclear Repulsion Energy = 24.3451526525396673
One-Electron Energy = -173.0047067959562526
Two-Electron Energy = 55.8405661292097619
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8189880142068233
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4062 Y: 0.9037 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.2442 Y: -0.3867 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1620 Y: 0.5170 Z: 0.0000 Total: 0.5418
Dipole Moment: (Debye)
X: -0.4118 Y: 1.3141 Z: 0.0000 Total: 1.3771
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:58 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 5.57 seconds = 0.09 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 5 seconds = 0.08 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:58 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.431679854211 0.964489291606 0.000000000000 1.007825032070
C -0.578196771428 -0.261974068216 0.000000000000 12.000000000000
N 0.526557170057 0.155083974176 0.000000000000 14.003074004780
Nuclear repulsion = 24.345152652539667
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.022689192243 -0.002783014770 -0.000000000000
2 0.005415812546 0.021081816978 0.000000000000
3 0.017273379696 -0.018298802209 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:59 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 5.74 seconds = 0.10 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 6 seconds = 0.10 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.8157567015 1.8226206192 0.0000000000
C -1.0926335489 -0.4950592428 0.0000000000
N 0.9950488447 0.2930662388 0.0000000000
-0.0226891922 -0.0027830148 -0.0000000000
0.0054158125 0.0210818170 0.0000000000
0.0172733797 -0.0182988022 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.334160 1.235184
R(2,3) = 2.231493 1.180855
B(1,2,3) = 1.090926 62.505432
Current energy : -92.8189880142
Energy change for the previous step:
Projected : -0.0046338856
Actual : -0.0044626039
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 9 8
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.235184 0.044940 -0.001961 1.233223
2 R(2,3) = 1.180855 -0.079894 -0.000409 1.180446
3 B(1,2,3) = 62.505432 -0.003943 0.067826 62.573257
---------------------------------------------------------------------------
Gradient in step direction: 0.0186674064
Hessian in step direction : 0.1382507787
Projected energy change for next step: 0.000075144360002
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 3 1 -92.81898801 -4.46e-03 o 8.08e-04 6.75e-04 3.71e-03 2.29e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.4320071457 0.9636207872 0.0000000000
C -0.5780464745 -0.2609242170 0.0000000000
N 0.5267341646 0.1549026274 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.432153463643 0.963280794744 0.000000000000
C -0.578192792392 -0.261264209449 0.000000000000
N 0.526587846679 0.154562634946 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:59 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.432153463643 0.963280794744 0.000000000000 1.007825032070
C -0.578192792392 -0.261264209449 0.000000000000 12.000000000000
N 0.526587846679 0.154562634946 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 14.50953 B = 1.87102 C = 1.65731 [cm^-1]
Rotational constants: A = 434984.91107 B = 56091.79978 C = 49684.87815 [MHz]
Nuclear repulsion = 24.355903214201174
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5536986720E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.81986051768089 -9.28199e+01 1.12688e-04
@DF-RHF iter 1: -92.81891268416167 9.47834e-04 1.65358e-05
@DF-RHF iter 2: -92.81891289682133 -2.12660e-07 8.26594e-06 DIIS
@DF-RHF iter 3: -92.81891294163998 -4.48186e-08 4.23252e-06 DIIS
@DF-RHF iter 4: -92.81891296207567 -2.04357e-08 1.57501e-06 DIIS
@DF-RHF iter 5: -92.81891296591651 -3.84084e-09 4.74566e-07 DIIS
@DF-RHF iter 6: -92.81891296634060 -4.24095e-10 1.10126e-07 DIIS
@DF-RHF iter 7: -92.81891296635780 -1.71951e-11 2.77434e-08 DIIS
@DF-RHF iter 8: -92.81891296635871 -9.09495e-13 5.17920e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.651622 2Ap -11.316402 3Ap -1.328370
4Ap -0.684202 5Ap -0.648461 1App -0.535641
6Ap -0.497858
Virtual:
7Ap 0.137764 2App 0.162874 8Ap 0.212460
9Ap 0.328191 10Ap 0.441611 3App 0.479836
11Ap 0.553290 12Ap 0.694462 13Ap 0.755260
4App 0.755381 14Ap 0.970259 15Ap 1.026803
16Ap 1.238357 5App 1.471751 17Ap 1.729925
6App 1.751221 18Ap 1.963495 19Ap 2.019695
7App 2.155666 20Ap 2.410511 8App 2.428651
21Ap 2.613396 9App 2.795539 22Ap 2.918692
23Ap 3.114647 24Ap 3.207148 25Ap 4.121479
26Ap 4.183287 27Ap 27.464054 28Ap 35.671484
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81891296635871
=> Energetics <=
Nuclear Repulsion Energy = 24.3559032142011738
One-Electron Energy = -173.0245192463927140
Two-Electron Energy = 55.8497030658328271
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8189129663587238
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4067 Y: 0.9026 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.2455 Y: -0.3859 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1611 Y: 0.5167 Z: 0.0000 Total: 0.5412
Dipole Moment: (Debye)
X: -0.4095 Y: 1.3133 Z: 0.0000 Total: 1.3757
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:59 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 5.91 seconds = 0.10 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 6 seconds = 0.10 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:59 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.432153463643 0.963280794744 0.000000000000 1.007825032070
C -0.578192792392 -0.261264209449 0.000000000000 12.000000000000
N 0.526587846679 0.154562634946 0.000000000000 14.003074004780
Nuclear repulsion = 24.355903214201177
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.022487510722 -0.003405504406 -0.000000000000
2 0.006131030892 0.021724217889 -0.000000000000
3 0.016356479829 -0.018318713483 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:59 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 6.09 seconds = 0.10 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 6 seconds = 0.10 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.8166516937 1.8203368911 0.0000000000
C -1.0926260296 -0.4937178042 0.0000000000
N 0.9951068151 0.2920810504 0.0000000000
-0.0224875107 -0.0034055044 -0.0000000000
0.0061310309 0.0217242179 -0.0000000000
0.0163564798 -0.0183187135 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.330453 1.233223
R(2,3) = 2.230719 1.180446
B(1,2,3) = 1.092109 62.573257
Current energy : -92.8189129664
Energy change for the previous step:
Projected : 0.0000751444
Actual : 0.0000750478
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 10 9
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.233223 0.049799 -0.000047 1.233175
2 R(2,3) = 1.180446 -0.072954 0.000002 1.180448
3 B(1,2,3) = 62.573257 -0.003888 -0.004484 62.568773
---------------------------------------------------------------------------
Gradient in step direction: -0.0288520592
Hessian in step direction : 0.3148213359
Projected energy change for next step: -0.000003427474555
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 3 2 -92.81891297 7.50e-05 o 3.45e-05 2.47e-05 8.94e-05 6.86e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.4321141018 0.9632335543 0.0000000000
C -0.5782070724 -0.2612574020 0.0000000000
N 0.5265627649 0.1546030679 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.432096223411 0.963211331171 0.000000000000
C -0.578189193993 -0.261279625067 0.000000000000
N 0.526580643337 0.154580844845 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:59 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.432096223411 0.963211331171 0.000000000000 1.007825032070
C -0.578189193993 -0.261279625067 0.000000000000 12.000000000000
N 0.526580643337 0.154580844845 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 14.51181 B = 1.87102 C = 1.65734 [cm^-1]
Rotational constants: A = 435053.16781 B = 56091.69465 C = 49685.68606 [MHz]
Nuclear repulsion = 24.356223410653044
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5538649230E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.81895416113665 -9.28190e+01 4.74782e-06
@DF-RHF iter 1: -92.81891639290214 3.77682e-05 7.60841e-07
@DF-RHF iter 2: -92.81891639330588 -4.03745e-10 2.57937e-07 DIIS
@DF-RHF iter 3: -92.81891639337465 -6.87663e-11 1.29895e-07 DIIS
@DF-RHF iter 4: -92.81891639340289 -2.82370e-11 5.93927e-08 DIIS
@DF-RHF iter 5: -92.81891639340601 -3.12639e-12 2.00355e-08 DIIS
@DF-RHF iter 6: -92.81891639340670 -6.82121e-13 4.57733e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.651620 2Ap -11.316407 3Ap -1.328389
4Ap -0.684204 5Ap -0.648477 1App -0.535644
6Ap -0.497861
Virtual:
7Ap 0.137773 2App 0.162872 8Ap 0.212480
9Ap 0.328194 10Ap 0.441605 3App 0.479833
11Ap 0.553289 12Ap 0.694463 13Ap 0.755249
4App 0.755380 14Ap 0.970266 15Ap 1.026808
16Ap 1.238352 5App 1.471734 17Ap 1.729928
6App 1.751216 18Ap 1.963515 19Ap 2.019813
7App 2.155652 20Ap 2.410517 8App 2.428743
21Ap 2.613425 9App 2.795535 22Ap 2.918704
23Ap 3.114686 24Ap 3.207241 25Ap 4.121488
26Ap 4.183292 27Ap 27.464051 28Ap 35.671496
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.81891639340670
=> Energetics <=
Nuclear Repulsion Energy = 24.3562234106530440
One-Electron Energy = -173.0250741292115890
Two-Electron Energy = 55.8499343251518354
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8189163934066954
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4066 Y: 0.9025 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.2455 Y: -0.3859 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1611 Y: 0.5166 Z: 0.0000 Total: 0.5412
Dipole Moment: (Debye)
X: -0.4095 Y: 1.3132 Z: 0.0000 Total: 1.3755
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:59 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 6.26 seconds = 0.10 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 6 seconds = 0.10 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:59 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.432096223411 0.963211331171 0.000000000000 1.007825032070
C -0.578189193993 -0.261279625067 0.000000000000 12.000000000000
N 0.526580643337 0.154580844845 0.000000000000 14.003074004780
Nuclear repulsion = 24.356223410653055
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.022482125083 -0.003442804108 -0.000000000000
2 0.006125370373 0.021748983116 -0.000000000000
3 0.016356754710 -0.018306179008 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:59 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 6.43 seconds = 0.11 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 6 seconds = 0.10 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.8165435253 1.8202056240 0.0000000000
C -1.0926192296 -0.4937469355 0.0000000000
N 0.9950932028 0.2921154621 0.0000000000
-0.0224821251 -0.0034428041 -0.0000000000
0.0061253704 0.0217489831 -0.0000000000
0.0163567547 -0.0183061790 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.330364 1.233175
R(2,3) = 2.230723 1.180448
B(1,2,3) = 1.092031 62.568773
Current energy : -92.8189163934
Energy change for the previous step:
Projected : -0.0000034275
Actual : -0.0000034270
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 11.
Steps to be used in Hessian update: 10 9
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.233175 0.050108 0.000003 1.233178
2 R(2,3) = 1.180448 -0.072987 -0.000000 1.180447
3 B(1,2,3) = 62.568773 -0.003886 -0.000033 62.568740
---------------------------------------------------------------------------
Gradient in step direction: -0.0116048286
Hessian in step direction : 0.1930188881
Projected energy change for next step: -0.000000062828035
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 3 3 -92.81891639 -3.43e-06 o 1.17e-06 * 8.46e-07 * 5.38e-06 * 3.13e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.233178 0.050108 0.017072 1.250250
2 R(2,3) = 1.180447 -0.072987 0.001046 1.181493
3 B(1,2,3) = 62.568740 -0.003886 -2.544895 60.023845
---------------------------------------------------------------------------
@IRC
@IRC **** Point -3 on IRC path is optimized ****
@IRC Final energy: -92.8189163934067
@IRC Arc path distance: 0.5912968785905
@IRC Linear path distance: 0.3153588394625
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.4320961793 0.9632129003 0.0000000000
@IRC C -0.5781889933 -0.2612809434 0.0000000000
@IRC N 0.5265803986 0.1545805941 0.0000000000
@IRC
@IRC
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) = 1.250250 0.050108 0.017072 1.267322
2 R(2,3) = 1.181493 -0.072987 0.001046 1.182539
3 B(1,2,3) = 60.023845 -0.003886 -2.544895 57.478951
---------------------------------------------------------------------------
Norm of target step-size 0.10986
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.3936174012 0.9616069845 0.0000000000
C -0.5860919185 -0.2910138078 0.0000000000
N 0.4960045457 0.1859193743 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.375690854892 0.958630087860 0.000000000000
C -0.568165372234 -0.293990704379 0.000000000000
N 0.513931092004 0.182942477676 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:59 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.375690854892 0.958630087860 0.000000000000 1.007825032070
C -0.568165372234 -0.293990704379 0.000000000000 12.000000000000
N 0.513931092004 0.182942477676 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.21955 B = 1.86501 C = 1.66142 [cm^-1]
Rotational constants: A = 456270.76152 B = 55911.50719 C = 49808.02250 [MHz]
Nuclear repulsion = 24.438393466200385
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.7535617507E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.83085536894853 -9.28309e+01 5.54450e-03
@DF-RHF iter 1: -92.82328163579645 7.57373e-03 7.66072e-04
@DF-RHF iter 2: -92.82384096140937 -5.59326e-04 3.49975e-04 DIIS
@DF-RHF iter 3: -92.82398275772914 -1.41796e-04 2.21115e-04 DIIS
@DF-RHF iter 4: -92.82403429067809 -5.15329e-05 6.92153e-05 DIIS
@DF-RHF iter 5: -92.82404119875675 -6.90808e-06 1.92298e-05 DIIS
@DF-RHF iter 6: -92.82404181819611 -6.19439e-07 5.41479e-06 DIIS
@DF-RHF iter 7: -92.82404185464677 -3.64507e-08 1.51391e-06 DIIS
@DF-RHF iter 8: -92.82404185733724 -2.69047e-09 3.72933e-07 DIIS
@DF-RHF iter 9: -92.82404185754403 -2.06796e-10 1.52130e-07 DIIS
@DF-RHF iter 10: -92.82404185759614 -5.21112e-11 3.66852e-08 DIIS
@DF-RHF iter 11: -92.82404185759898 -2.84217e-12 4.15793e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.644166 2Ap -11.323020 3Ap -1.334792
4Ap -0.672624 5Ap -0.663593 1App -0.534931
6Ap -0.499842
Virtual:
7Ap 0.144589 2App 0.162482 8Ap 0.212518
9Ap 0.329368 10Ap 0.449513 3App 0.477952
11Ap 0.552020 12Ap 0.694097 13Ap 0.746224
4App 0.756656 14Ap 0.983728 15Ap 1.017956
16Ap 1.231024 5App 1.471237 17Ap 1.728728
6App 1.749194 18Ap 1.925317 19Ap 2.104546
7App 2.131533 20Ap 2.415221 8App 2.474286
21Ap 2.626009 9App 2.794751 22Ap 2.911479
23Ap 3.067987 24Ap 3.272612 25Ap 4.113860
26Ap 4.194053 27Ap 27.452329 28Ap 35.687491
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.82404185759898
=> Energetics <=
Nuclear Repulsion Energy = 24.4383934662003846
One-Electron Energy = -173.1789331863435564
Two-Electron Energy = 55.9164978625441762
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8240418575989992
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.3537 Y: 0.8982 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.1740 Y: -0.3975 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1797 Y: 0.5006 Z: 0.0000 Total: 0.5319
Dipole Moment: (Debye)
X: -0.4568 Y: 1.2725 Z: 0.0000 Total: 1.3520
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:48:59 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 6.61 seconds = 0.11 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 6 seconds = 0.10 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:48:59 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.375690854892 0.958630087860 0.000000000000 1.007825032070
C -0.568165372234 -0.293990704379 0.000000000000 12.000000000000
N 0.513931092004 0.182942477676 0.000000000000 14.003074004780
Nuclear repulsion = 24.438393466200385
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.021976652732 -0.010098907204 -0.000000000000
2 0.004832222790 0.026186024736 -0.000000000000
3 0.017144429942 -0.016087117532 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:00 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 6.78 seconds = 0.11 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 7 seconds = 0.12 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.7099528264 1.8115483288 0.0000000000
C -1.0736769517 -0.5555619169 0.0000000000
N 0.9711890151 0.3457111809 0.0000000000
-0.0219766527 -0.0100989072 -0.0000000000
0.0048322228 0.0261860247 -0.0000000000
0.0171444299 -0.0160871175 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.394892 1.267322
R(2,3) = 2.234674 1.182539
B(1,2,3) = 1.003197 57.478951
Current energy : -92.8240418576
Energy change for the previous step:
Projected : -0.0055027285
Actual : -0.0051254642
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 12 11
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.267322 0.109735 0.007560 1.274882
2 R(2,3) = 1.182539 -0.075797 0.000102 1.182641
3 B(1,2,3) = 57.478951 -0.003679 0.199467 57.678417
---------------------------------------------------------------------------
Gradient in step direction: -0.0013736662
Hessian in step direction : 0.2779829281
Projected energy change for next step: 0.000009856898051
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 4 1 -92.82404186 -5.13e-03 o 3.75e-03 2.88e-03 1.43e-02 8.49e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.3777264629 0.9640956441 0.0000000000
C -0.5672484372 -0.2966206905 0.0000000000
N 0.5150497650 0.1801069076 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.378637818877 0.966530150471 0.000000000000
C -0.568159793223 -0.294186184078 0.000000000000
N 0.514138409050 0.182541413990 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:00 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.378637818877 0.966530150471 0.000000000000 1.007825032070
C -0.568159793223 -0.294186184078 0.000000000000 12.000000000000
N 0.514138409050 0.182541413990 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 14.97328 B = 1.86468 C = 1.65818 [cm^-1]
Rotational constants: A = 448887.51128 B = 55901.70026 C = 49710.99725 [MHz]
Nuclear repulsion = 24.401211149130614
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.7488469388E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.81986796001858 -9.28199e+01 3.84007e-04
@DF-RHF iter 1: -92.82402112185790 -4.15316e-03 6.31087e-05
@DF-RHF iter 2: -92.82402327591454 -2.15406e-06 1.80647e-05 DIIS
@DF-RHF iter 3: -92.82402344436551 -1.68451e-07 5.98649e-06 DIIS
@DF-RHF iter 4: -92.82402348503028 -4.06648e-08 3.42097e-06 DIIS
@DF-RHF iter 5: -92.82402349357164 -8.54136e-09 9.11791e-07 DIIS
@DF-RHF iter 6: -92.82402349482075 -1.24911e-09 2.20004e-07 DIIS
@DF-RHF iter 7: -92.82402349490903 -8.82778e-11 8.66774e-08 DIIS
@DF-RHF iter 8: -92.82402349492314 -1.41114e-11 2.82167e-08 DIIS
@DF-RHF iter 9: -92.82402349492443 -1.29319e-12 4.80819e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.644177 2Ap -11.322783 3Ap -1.332721
4Ap -0.672136 5Ap -0.662177 1App -0.534459
6Ap -0.499547
Virtual:
7Ap 0.144780 2App 0.162624 8Ap 0.209285
9Ap 0.329086 10Ap 0.450618 3App 0.478178
11Ap 0.552103 12Ap 0.693888 13Ap 0.747337
4App 0.756791 14Ap 0.983954 15Ap 1.015108
16Ap 1.231233 5App 1.472810 17Ap 1.729011
6App 1.749449 18Ap 1.921025 19Ap 2.093810
7App 2.131555 20Ap 2.415158 8App 2.465771
21Ap 2.621948 9App 2.794891 22Ap 2.909638
23Ap 3.061049 24Ap 3.264858 25Ap 4.112588
26Ap 4.193665 27Ap 27.451815 28Ap 35.687032
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.82402349492443
=> Energetics <=
Nuclear Repulsion Energy = 24.4012111491306136
One-Electron Energy = -173.1144688651349668
Two-Electron Energy = 55.8892342210799242
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8240234949244325
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.3565 Y: 0.9056 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.1746 Y: -0.3993 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1818 Y: 0.5062 Z: 0.0000 Total: 0.5379
Dipole Moment: (Debye)
X: -0.4621 Y: 1.2867 Z: 0.0000 Total: 1.3672
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:00 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 6.96 seconds = 0.12 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 7 seconds = 0.12 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:00 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.378637818877 0.966530150471 0.000000000000 1.007825032070
C -0.568159793223 -0.294186184078 0.000000000000 12.000000000000
N 0.514138409050 0.182541413990 0.000000000000 14.003074004780
Nuclear repulsion = 24.401211149130614
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.023354506236 -0.005816101302 -0.000000000000
2 0.005040084208 0.023935047910 0.000000000000
3 0.018314422028 -0.018118946608 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:00 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 7.13 seconds = 0.12 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 7 seconds = 0.12 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.7155217812 1.8264772836 0.0000000000
C -1.0736664089 -0.5559313200 0.0000000000
N 0.9715807875 0.3449532804 0.0000000000
-0.0233545062 -0.0058161013 -0.0000000000
0.0050400842 0.0239350479 0.0000000000
0.0183144220 -0.0181189466 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.409178 1.274882
R(2,3) = 2.234867 1.182641
B(1,2,3) = 1.006678 57.678417
Current energy : -92.8240234949
Energy change for the previous step:
Projected : 0.0000098569
Actual : 0.0000183627
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 13 12
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.274882 0.075988 -0.000825 1.274058
2 R(2,3) = 1.182641 -0.077911 -0.000052 1.182589
3 B(1,2,3) = 57.678417 -0.004075 -0.004363 57.674054
---------------------------------------------------------------------------
Gradient in step direction: 0.0059903612
Hessian in step direction : 0.3091788525
Projected energy change for next step: 0.000009740991319
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 4 2 -92.82402349 1.84e-05 o 5.00e-04 3.94e-04 1.56e-03 9.02e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.3785503193 0.9660147138 0.0000000000
C -0.5682110289 -0.2938469565 0.0000000000
N 0.5141021451 0.1827176231 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.378512021728 0.965791887776 0.000000000000
C -0.568172731344 -0.294069782459 0.000000000000
N 0.514140442599 0.182494797097 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:00 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.378512021728 0.965791887776 0.000000000000 1.007825032070
C -0.568172731344 -0.294069782459 0.000000000000 12.000000000000
N 0.514140442599 0.182494797097 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 14.99405 B = 1.86485 C = 1.65857 [cm^-1]
Rotational constants: A = 449510.38069 B = 55906.82029 C = 49722.67668 [MHz]
Nuclear repulsion = 24.405091267671533
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.7481674638E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.82441085331668 -9.28244e+01 3.32170e-05
@DF-RHF iter 1: -92.82401381090267 3.97042e-04 5.69695e-06
@DF-RHF iter 2: -92.82401382904406 -1.81414e-08 1.96679e-06 DIIS
@DF-RHF iter 3: -92.82401383083176 -1.78770e-09 7.62677e-07 DIIS
@DF-RHF iter 4: -92.82401383127352 -4.41759e-10 3.82499e-07 DIIS
@DF-RHF iter 5: -92.82401383141779 -1.44269e-10 8.24892e-08 DIIS
@DF-RHF iter 6: -92.82401383142958 -1.17950e-11 1.94603e-08 DIIS
@DF-RHF iter 7: -92.82401383143008 -4.97380e-13 6.47588e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.644192 2Ap -11.322776 3Ap -1.332918
4Ap -0.672197 5Ap -0.662290 1App -0.534518
6Ap -0.499568
Virtual:
7Ap 0.144768 2App 0.162625 8Ap 0.209576
9Ap 0.329111 10Ap 0.450490 3App 0.478161
11Ap 0.552091 12Ap 0.693913 13Ap 0.747265
4App 0.756779 14Ap 0.983968 15Ap 1.015362
16Ap 1.231240 5App 1.472640 17Ap 1.729030
6App 1.749455 18Ap 1.921570 19Ap 2.094547
7App 2.131657 20Ap 2.415182 8App 2.466420
21Ap 2.622304 9App 2.794919 22Ap 2.909905
23Ap 3.061838 24Ap 3.265417 25Ap 4.112759
26Ap 4.193676 27Ap 27.451912 28Ap 35.687048
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.82401383143008
=> Energetics <=
Nuclear Repulsion Energy = 24.4050912676715335
One-Electron Energy = -173.1212915928665268
Two-Electron Energy = 55.8921864937649033
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8240138314300793
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.3563 Y: 0.9049 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.1748 Y: -0.3991 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1815 Y: 0.5058 Z: 0.0000 Total: 0.5374
Dipole Moment: (Debye)
X: -0.4614 Y: 1.2856 Z: 0.0000 Total: 1.3659
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:00 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 7.30 seconds = 0.12 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 7 seconds = 0.12 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:00 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.378512021728 0.965791887776 0.000000000000 1.007825032070
C -0.568172731344 -0.294069782459 0.000000000000 12.000000000000
N 0.514140442599 0.182494797097 0.000000000000 14.003074004780
Nuclear repulsion = 24.405091267671533
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.023234730556 -0.006190014436 0.000000000000
2 0.005100242702 0.024166617862 0.000000000000
3 0.018134487854 -0.017976603425 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:00 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 7.48 seconds = 0.12 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 7 seconds = 0.12 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.7152840591 1.8250821693 0.0000000000
C -1.0736908584 -0.5557113528 0.0000000000
N 0.9715846304 0.3448651872 0.0000000000
-0.0232347306 -0.0061900144 0.0000000000
0.0051002427 0.0241666179 0.0000000000
0.0181344879 -0.0179766034 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.407620 1.274058
R(2,3) = 2.234768 1.182589
B(1,2,3) = 1.006602 57.674054
Current energy : -92.8240138314
Energy change for the previous step:
Projected : 0.0000097410
Actual : 0.0000096635
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 14 13
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.274058 0.078926 -0.000085 1.273973
2 R(2,3) = 1.182589 -0.077053 -0.000004 1.182585
3 B(1,2,3) = 57.674054 -0.004040 -0.002907 57.671148
---------------------------------------------------------------------------
Gradient in step direction: -0.0072812018
Hessian in step direction : 0.3935226038
Projected energy change for next step: -0.000001217718025
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 4 3 -92.82401383 9.66e-06 o 5.56e-05 4.36e-05 1.60e-04 9.70e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.3784833473 0.9657278506 0.0000000000
C -0.5681831369 -0.2940423012 0.0000000000
N 0.5141221737 0.1825313529 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.378470323318 0.965699079609 0.000000000000
C -0.568170112929 -0.294071072187 0.000000000000
N 0.514135197630 0.182502581897 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:00 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.378470323318 0.965699079609 0.000000000000 1.007825032070
C -0.568170112929 -0.294071072187 0.000000000000 12.000000000000
N 0.514135197630 0.182502581897 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 14.99701 B = 1.86486 C = 1.65861 [cm^-1]
Rotational constants: A = 449599.05984 B = 55907.14841 C = 49724.02110 [MHz]
Nuclear repulsion = 24.405580117302943
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.7482001125E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.82406928393844 -9.28241e+01 4.78492e-06
@DF-RHF iter 1: -92.82401504890804 5.42350e-05 7.97116e-07
@DF-RHF iter 2: -92.82401504925868 -3.50639e-10 2.31785e-07 DIIS
@DF-RHF iter 3: -92.82401504928870 -3.00275e-11 8.21785e-08 DIIS
@DF-RHF iter 4: -92.82401504929712 -8.41283e-12 4.65567e-08 DIIS
@DF-RHF iter 5: -92.82401504929886 -1.74794e-12 1.44632e-08 DIIS
@DF-RHF iter 6: -92.82401504929919 -3.26850e-13 3.45547e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.644191 2Ap -11.322779 3Ap -1.332944
4Ap -0.672202 5Ap -0.662309 1App -0.534524
6Ap -0.499572
Virtual:
7Ap 0.144767 2App 0.162624 8Ap 0.209615
9Ap 0.329114 10Ap 0.450478 3App 0.478158
11Ap 0.552089 12Ap 0.693915 13Ap 0.747251
4App 0.756778 14Ap 0.983971 15Ap 1.015395
16Ap 1.231238 5App 1.472621 17Ap 1.729026
6App 1.749454 18Ap 1.921616 19Ap 2.094686
7App 2.131654 20Ap 2.415185 8App 2.466527
21Ap 2.622357 9App 2.794920 22Ap 2.909926
23Ap 3.061917 24Ap 3.265518 25Ap 4.112773
26Ap 4.193683 27Ap 27.451918 28Ap 35.687057
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.82401504929919
=> Energetics <=
Nuclear Repulsion Energy = 24.4055801173029430
One-Electron Energy = -173.1221514375373545
Two-Electron Energy = 55.8925562709352448
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8240150492991631
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.3563 Y: 0.9048 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.1748 Y: -0.3991 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1815 Y: 0.5057 Z: 0.0000 Total: 0.5373
Dipole Moment: (Debye)
X: -0.4613 Y: 1.2854 Z: 0.0000 Total: 1.3657
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:01 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 7.65 seconds = 0.13 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:01 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.378470323318 0.965699079609 0.000000000000 1.007825032070
C -0.568170112929 -0.294071072187 0.000000000000 12.000000000000
N 0.514135197630 0.182502581897 0.000000000000 14.003074004780
Nuclear repulsion = 24.405580117302947
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.023218491315 -0.006240525465 -0.000000000000
2 0.005102426107 0.024195255454 0.000000000000
3 0.018116065207 -0.017954729989 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:01 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 7.82 seconds = 0.13 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.7152052605 1.8249067872 0.0000000000
C -1.0736859103 -0.5557137900 0.0000000000
N 0.9715747188 0.3448798983 0.0000000000
-0.0232184913 -0.0062405255 -0.0000000000
0.0051024261 0.0241952555 0.0000000000
0.0181160652 -0.0179547300 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.407460 1.273973
R(2,3) = 2.234762 1.182585
B(1,2,3) = 1.006551 57.671148
Current energy : -92.8240150493
Energy change for the previous step:
Projected : -0.0000012177
Actual : -0.0000012179
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 15.
Steps to be used in Hessian update: 14 13
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.273973 0.079325 -0.000001 1.273972
2 R(2,3) = 1.182585 -0.076985 -0.000000 1.182585
3 B(1,2,3) = 57.671148 -0.004036 -0.000142 57.671006
---------------------------------------------------------------------------
Gradient in step direction: -0.0391956584
Hessian in step direction : 0.5344734322
Projected energy change for next step: -0.000000116516677
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 4 4 -92.82401505 -1.22e-06 o 1.20e-06 * 9.41e-07 * 2.48e-06 * 1.72e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.273972 0.079325 0.023720 1.297692
2 R(2,3) = 1.182585 -0.076985 0.001092 1.183677
3 B(1,2,3) = 57.671006 -0.004036 -2.352885 55.318121
---------------------------------------------------------------------------
@IRC
@IRC **** Point -4 on IRC path is optimized ****
@IRC Final energy: -92.8240150492992
@IRC Arc path distance: 0.7909532295348
@IRC Linear path distance: 0.4305376969056
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.3784691176 0.9656979238 0.0000000000
@IRC C -0.5681704164 -0.2940711251 0.0000000000
@IRC N 0.5141342954 0.1825037906 0.0000000000
@IRC
@IRC
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) = 1.297692 0.079325 0.023720 1.321411
2 R(2,3) = 1.183677 -0.076985 0.001092 1.184768
3 B(1,2,3) = 55.318121 -0.004036 -2.352885 52.965235
---------------------------------------------------------------------------
Norm of target step-size 0.12165
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.3423951461 0.9729270468 0.0000000000
C -0.5729325802 -0.3282184878 0.0000000000
N 0.4828224877 0.2094220304 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.325392145354 0.973872199778 0.000000000000
C -0.555929579508 -0.327273334826 0.000000000000
N 0.499825488391 0.210367183372 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:01 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.325392145354 0.973872199778 0.000000000000 1.007825032070
C -0.555929579508 -0.327273334826 0.000000000000 12.000000000000
N 0.499825488391 0.210367183372 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.66252 B = 1.85284 C = 1.65684 [cm^-1]
Rotational constants: A = 469550.45468 B = 55546.76478 C = 49670.81845 [MHz]
Nuclear repulsion = 24.456970166336077
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.8965569642E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.83636677481697 -9.28364e+01 5.62977e-03
@DF-RHF iter 1: -92.82830329862773 8.06348e-03 7.56404e-04
@DF-RHF iter 2: -92.82884943711618 -5.46138e-04 3.46203e-04 DIIS
@DF-RHF iter 3: -92.82898546404220 -1.36027e-04 2.17350e-04 DIIS
@DF-RHF iter 4: -92.82903395463606 -4.84906e-05 6.47274e-05 DIIS
@DF-RHF iter 5: -92.82904006646363 -6.11183e-06 1.69732e-05 DIIS
@DF-RHF iter 6: -92.82904055162352 -4.85160e-07 5.11411e-06 DIIS
@DF-RHF iter 7: -92.82904058294390 -3.13204e-08 1.40476e-06 DIIS
@DF-RHF iter 8: -92.82904058507870 -2.13480e-09 3.14203e-07 DIIS
@DF-RHF iter 9: -92.82904058522131 -1.42606e-10 1.29439e-07 DIIS
@DF-RHF iter 10: -92.82904058525767 -3.63656e-11 3.37836e-08 DIIS
@DF-RHF iter 11: -92.82904058526024 -2.57216e-12 3.87458e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.635164 2Ap -11.328569 3Ap -1.335279
4Ap -0.682858 5Ap -0.656121 1App -0.532446
6Ap -0.500692
Virtual:
7Ap 0.142439 2App 0.162223 8Ap 0.216164
9Ap 0.330205 10Ap 0.460739 3App 0.476763
11Ap 0.551126 12Ap 0.692605 13Ap 0.737326
4App 0.758406 14Ap 0.985689 15Ap 1.034921
16Ap 1.229305 5App 1.482591 17Ap 1.707364
6App 1.748383 18Ap 1.879691 7App 2.098581
19Ap 2.189155 20Ap 2.417965 8App 2.521440
21Ap 2.652701 9App 2.796469 22Ap 2.871949
23Ap 3.029760 24Ap 3.333895 25Ap 4.095149
26Ap 4.210124 27Ap 27.438230 28Ap 35.702810
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.82904058526024
=> Energetics <=
Nuclear Repulsion Energy = 24.4569701663360775
One-Electron Energy = -173.2297644687861009
Two-Electron Energy = 55.9437537171897930
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8290405852602305
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.3065 Y: 0.9124 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.0990 Y: -0.4161 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2075 Y: 0.4963 Z: 0.0000 Total: 0.5379
Dipole Moment: (Debye)
X: -0.5273 Y: 1.2613 Z: 0.0000 Total: 1.3671
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:01 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 7.99 seconds = 0.13 minutes
system time = 0.08 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:01 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.325392145354 0.973872199778 0.000000000000 1.007825032070
C -0.555929579508 -0.327273334826 0.000000000000 12.000000000000
N 0.499825488391 0.210367183372 0.000000000000 14.003074004780
Nuclear repulsion = 24.456970166336077
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.018255093149 -0.013667986393 0.000000000000
2 0.002916606160 0.025370424860 0.000000000000
3 0.015338486989 -0.011702438467 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:01 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 8.17 seconds = 0.14 minutes
system time = 0.08 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.6149020405 1.8403517460 0.0000000000
C -1.0505546544 -0.6184569734 0.0000000000
N 0.9445332873 0.3975363639 0.0000000000
-0.0182550931 -0.0136679864 0.0000000000
0.0029166062 0.0253704249 0.0000000000
0.0153384870 -0.0117024385 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.497105 1.321411
R(2,3) = 2.238888 1.184768
B(1,2,3) = 0.924418 52.965235
Current energy : -92.8290405853
Energy change for the previous step:
Projected : -0.0055994925
Actual : -0.0050255360
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 16 15
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.321411 0.137119 0.008353 1.329764
2 R(2,3) = 1.184768 -0.068857 0.000068 1.184837
3 B(1,2,3) = 52.965235 -0.002962 0.288638 53.253873
---------------------------------------------------------------------------
Gradient in step direction: -0.0039529792
Hessian in step direction : 0.3553737841
Projected energy change for next step: -0.000016716164208
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 5 1 -92.82904059 -5.03e-03 o 6.78e-03 4.55e-03 1.58e-02 9.57e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.3280398984 0.9803448835 0.0000000000
C -0.5549455758 -0.3299166138 0.0000000000
N 0.5014892377 0.2065377787 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.329240790641 0.983262944505 0.000000000000
C -0.556146467989 -0.326998552780 0.000000000000
N 0.500288345535 0.209455839752 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:01 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.329240790641 0.983262944505 0.000000000000 1.007825032070
C -0.556146467989 -0.326998552780 0.000000000000 12.000000000000
N 0.500288345535 0.209455839752 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.34976 B = 1.85264 C = 1.65312 [cm^-1]
Rotational constants: A = 460174.34271 B = 55540.69919 C = 49559.16091 [MHz]
Nuclear repulsion = 24.411256699173606
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.8891762062E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.82373394157467 -9.28237e+01 5.20812e-04
@DF-RHF iter 1: -92.82903834249561 -5.30440e-03 8.00425e-05
@DF-RHF iter 2: -92.82904189377351 -3.55128e-06 2.30522e-05 DIIS
@DF-RHF iter 3: -92.82904219450408 -3.00731e-07 8.12588e-06 DIIS
@DF-RHF iter 4: -92.82904227554147 -8.10374e-08 4.35775e-06 DIIS
@DF-RHF iter 5: -92.82904229156975 -1.60283e-08 1.46043e-06 DIIS
@DF-RHF iter 6: -92.82904229465268 -3.08293e-09 3.65574e-07 DIIS
@DF-RHF iter 7: -92.82904229490286 -2.50182e-10 1.21283e-07 DIIS
@DF-RHF iter 8: -92.82904229492765 -2.47837e-11 3.52611e-08 DIIS
@DF-RHF iter 9: -92.82904229492941 -1.76215e-12 6.55561e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.635447 2Ap -11.328139 3Ap -1.332741
4Ap -0.681557 5Ap -0.655043 1App -0.531942
6Ap -0.500324
Virtual:
7Ap 0.142918 2App 0.162419 8Ap 0.212071
9Ap 0.329874 10Ap 0.461899 3App 0.477048
11Ap 0.551203 12Ap 0.692257 13Ap 0.739117
4App 0.758536 14Ap 0.985414 15Ap 1.031063
16Ap 1.229793 5App 1.484048 17Ap 1.707480
6App 1.748719 18Ap 1.875217 7App 2.098341
19Ap 2.175846 20Ap 2.418221 8App 2.511131
21Ap 2.646535 9App 2.796510 22Ap 2.869439
23Ap 3.023572 24Ap 3.321995 25Ap 4.093628
26Ap 4.209519 27Ap 27.437627 28Ap 35.702170
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.82904229492941
=> Energetics <=
Nuclear Repulsion Energy = 24.4112566991736060
One-Electron Energy = -173.1502143997899452
Two-Electron Energy = 55.9099154056869310
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8290422949294083
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.3101 Y: 0.9212 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.1011 Y: -0.4177 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2090 Y: 0.5035 Z: 0.0000 Total: 0.5451
Dipole Moment: (Debye)
X: -0.5311 Y: 1.2796 Z: 0.0000 Total: 1.3855
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:01 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 8.34 seconds = 0.14 minutes
system time = 0.08 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:01 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.329240790641 0.983262944505 0.000000000000 1.007825032070
C -0.556146467989 -0.326998552780 0.000000000000 12.000000000000
N 0.500288345535 0.209455839752 0.000000000000 14.003074004780
Nuclear repulsion = 24.411256699173606
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.020848746947 -0.008124498321 0.000000000000
2 0.003266917467 0.023309412768 -0.000000000000
3 0.017581829479 -0.015184914447 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:01 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 8.52 seconds = 0.14 minutes
system time = 0.08 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.6221749261 1.8580976817 0.0000000000
C -1.0509645143 -0.6179377106 0.0000000000
N 0.9454079605 0.3958141741 0.0000000000
-0.0208487469 -0.0081244983 0.0000000000
0.0032669175 0.0233094128 -0.0000000000
0.0175818295 -0.0151849144 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.512889 1.329764
R(2,3) = 2.239017 1.184837
B(1,2,3) = 0.929455 53.253873
Current energy : -92.8290422949
Energy change for the previous step:
Projected : -0.0000167162
Actual : -0.0000017097
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 17 16
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.329764 0.095263 -0.001072 1.328692
2 R(2,3) = 1.184837 -0.072511 -0.000032 1.184805
3 B(1,2,3) = 53.253873 -0.003663 -0.020412 53.233461
---------------------------------------------------------------------------
Gradient in step direction: 0.0027906726
Hessian in step direction : 0.4110787520
Projected energy change for next step: 0.000006610336896
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 5 2 -92.82904229 -1.71e-06 o 1.07e-03 7.30e-04 2.03e-03 1.19e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.3290329568 0.9825125883 0.0000000000
C -0.5562399290 -0.3266090528 0.0000000000
N 0.5001739727 0.2098166960 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.328939896486 0.982180467983 0.000000000000
C -0.556146868708 -0.326941173151 0.000000000000
N 0.500267033069 0.209484575684 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:01 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.328939896486 0.982180467983 0.000000000000 1.007825032070
C -0.556146868708 -0.326941173151 0.000000000000 12.000000000000
N 0.500267033069 0.209484575684 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.38256 B = 1.85276 C = 1.65359 [cm^-1]
Rotational constants: A = 461157.65719 B = 55544.22138 C = 49573.34986 [MHz]
Nuclear repulsion = 24.416545025496561
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.8893781511E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.82961594929846 -9.28296e+01 5.15835e-05
@DF-RHF iter 1: -92.82903579448853 5.80155e-04 8.39076e-06
@DF-RHF iter 2: -92.82903583211538 -3.76268e-08 2.52941e-06 DIIS
@DF-RHF iter 3: -92.82903583506588 -2.95050e-09 8.75018e-07 DIIS
@DF-RHF iter 4: -92.82903583570868 -6.42800e-10 4.97228e-07 DIIS
@DF-RHF iter 5: -92.82903583590542 -1.96735e-10 1.11763e-07 DIIS
@DF-RHF iter 6: -92.82903583592551 -2.00941e-11 2.80482e-08 DIIS
@DF-RHF iter 7: -92.82903583592687 -1.36424e-12 1.07268e-08 DIIS
@DF-RHF iter 8: -92.82903583592720 -3.26850e-13 3.43915e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.635436 2Ap -11.328167 3Ap -1.333029
4Ap -0.681655 5Ap -0.655201 1App -0.532010
6Ap -0.500362
Virtual:
7Ap 0.142885 2App 0.162405 8Ap 0.212506
9Ap 0.329908 10Ap 0.461742 3App 0.477019
11Ap 0.551192 12Ap 0.692302 13Ap 0.738944
4App 0.758520 14Ap 0.985482 15Ap 1.031408
16Ap 1.229741 5App 1.483838 17Ap 1.707558
6App 1.748696 18Ap 1.875806 7App 2.098466
19Ap 2.177104 20Ap 2.418201 8App 2.512135
21Ap 2.647150 9App 2.796520 22Ap 2.869865
23Ap 3.024332 24Ap 3.323132 25Ap 4.093859
26Ap 4.209553 27Ap 27.437739 28Ap 35.702214
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.82903583592720
=> Energetics <=
Nuclear Repulsion Energy = 24.4165450254965606
One-Electron Energy = -173.1594404231263979
Two-Electron Energy = 55.9138595617026652
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8290358359271721
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.3098 Y: 0.9202 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.1011 Y: -0.4175 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2087 Y: 0.5027 Z: 0.0000 Total: 0.5443
Dipole Moment: (Debye)
X: -0.5305 Y: 1.2777 Z: 0.0000 Total: 1.3834
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:02 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 8.68 seconds = 0.14 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 9 seconds = 0.15 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:02 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.328939896486 0.982180467983 0.000000000000 1.007825032070
C -0.556146868708 -0.326941173151 0.000000000000 12.000000000000
N 0.500267033069 0.209484575684 0.000000000000 14.003074004780
Nuclear repulsion = 24.416545025496561
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.020584019844 -0.008710862638 -0.000000000000
2 0.003270052781 0.023553621093 0.000000000000
3 0.017313967063 -0.014842758455 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:02 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 8.85 seconds = 0.15 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 9 seconds = 0.15 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.6216063185 1.8560520976 0.0000000000
C -1.0509652715 -0.6178292788 0.0000000000
N 0.9453676858 0.3958684771 0.0000000000
-0.0205840198 -0.0087108626 -0.0000000000
0.0032700528 0.0235536211 0.0000000000
0.0173139671 -0.0148427585 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.510864 1.328692
R(2,3) = 2.238957 1.184805
B(1,2,3) = 0.929099 53.233461
Current energy : -92.8290358359
Energy change for the previous step:
Projected : 0.0000066103
Actual : 0.0000064590
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 18 17
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.328692 0.099709 -0.000103 1.328589
2 R(2,3) = 1.184805 -0.071822 -0.000004 1.184801
3 B(1,2,3) = 53.233461 -0.003590 -0.004170 53.229291
---------------------------------------------------------------------------
Gradient in step direction: -0.0054604734
Hessian in step direction : 0.5060358155
Projected energy change for next step: -0.000001128847086
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 5 3 -92.82903584 6.46e-06 o 1.12e-04 7.64e-05 1.95e-04 1.21e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.3289016566 0.9820978802 0.0000000000
C -0.5561583395 -0.3269101424 0.0000000000
N 0.5002402639 0.2095361327 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.328884109553 0.982060447507 0.000000000000
C -0.556140792471 -0.326947575153 0.000000000000
N 0.500257810929 0.209498699988 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:02 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.328884109553 0.982060447507 0.000000000000 1.007825032070
C -0.556140792471 -0.326947575153 0.000000000000 12.000000000000
N 0.500257810929 0.209498699988 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.38664 B = 1.85277 C = 1.65365 [cm^-1]
Rotational constants: A = 461279.91788 B = 55544.59573 C = 49575.06055 [MHz]
Nuclear repulsion = 24.417200786376213
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.8894222212E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.82911224790705 -9.28291e+01 7.02083e-06
@DF-RHF iter 1: -92.82903696415580 7.52838e-05 1.09256e-06
@DF-RHF iter 2: -92.82903696483118 -6.75371e-10 3.24608e-07 DIIS
@DF-RHF iter 3: -92.82903696489257 -6.13909e-11 1.20763e-07 DIIS
@DF-RHF iter 4: -92.82903696490995 -1.73799e-11 6.75726e-08 DIIS
@DF-RHF iter 5: -92.82903696491412 -4.17799e-12 2.19115e-08 DIIS
@DF-RHF iter 6: -92.82903696491475 -6.25278e-13 5.27463e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.635430 2Ap -11.328172 3Ap -1.333063
4Ap -0.681675 5Ap -0.655214 1App -0.532017
6Ap -0.500367
Virtual:
7Ap 0.142880 2App 0.162403 8Ap 0.212560
9Ap 0.329912 10Ap 0.461728 3App 0.477015
11Ap 0.551191 12Ap 0.692307 13Ap 0.738920
4App 0.758519 14Ap 0.985491 15Ap 1.031461
16Ap 1.229736 5App 1.483819 17Ap 1.707555
6App 1.748694 18Ap 1.875862 7App 2.098467
19Ap 2.177288 20Ap 2.418201 8App 2.512275
21Ap 2.647238 9App 2.796524 22Ap 2.869894
23Ap 3.024414 24Ap 3.323294 25Ap 4.093878
26Ap 4.209565 27Ap 27.437747 28Ap 35.702226
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.82903696491475
=> Energetics <=
Nuclear Repulsion Energy = 24.4172007863762133
One-Electron Energy = -173.1605977742532616
Two-Electron Energy = 55.9143600229622919
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8290369649147635
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.3098 Y: 0.9200 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.1011 Y: -0.4175 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2087 Y: 0.5026 Z: 0.0000 Total: 0.5442
Dipole Moment: (Debye)
X: -0.5304 Y: 1.2775 Z: 0.0000 Total: 1.3832
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:02 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 9.03 seconds = 0.15 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 9 seconds = 0.15 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:02 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.328884109553 0.982060447507 0.000000000000 1.007825032070
C -0.556140792471 -0.326947575153 0.000000000000 12.000000000000
N 0.500257810929 0.209498699988 0.000000000000 14.003074004780
Nuclear repulsion = 24.417200786376213
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.020550645130 -0.008782249183 0.000000000000
2 0.003271920195 0.023583494338 -0.000000000000
3 0.017278724935 -0.014801245155 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:02 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 9.20 seconds = 0.15 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 9 seconds = 0.15 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.6215008965 1.8558252917 0.0000000000
C -1.0509537891 -0.6178413769 0.0000000000
N 0.9453502585 0.3958951682 0.0000000000
-0.0205506451 -0.0087822492 0.0000000000
0.0032719202 0.0235834943 -0.0000000000
0.0172787249 -0.0148012452 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.510669 1.328589
R(2,3) = 2.238949 1.184801
B(1,2,3) = 0.929026 53.229291
Current energy : -92.8290369649
Energy change for the previous step:
Projected : -0.0000011288
Actual : -0.0000011290
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 19.
Steps to be used in Hessian update: 18 17
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.328589 0.100249 -0.000001 1.328587
2 R(2,3) = 1.184801 -0.071714 -0.000000 1.184801
3 B(1,2,3) = 53.229291 -0.003581 -0.000160 53.229131
---------------------------------------------------------------------------
Gradient in step direction: -0.0267151643
Hessian in step direction : 0.8216711883
Projected energy change for next step: -0.000000101833737
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 5 4 -92.82903696 -1.13e-06 o 2.63e-06 1.80e-06 2.79e-06 * 2.20e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.328587 0.100249 0.030892 1.359479
2 R(2,3) = 1.184801 -0.071714 0.001124 1.185924
3 B(1,2,3) = 53.229131 -0.003581 -2.089093 51.140038
---------------------------------------------------------------------------
@IRC
@IRC **** Point -5 on IRC path is optimized ****
@IRC Final energy: -92.8290369649147
@IRC Arc path distance: 0.9904627613792
@IRC Linear path distance: 0.5596870606887
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.3288827373 0.9820588694 0.0000000000
@IRC C -0.5561410664 -0.3269474792 0.0000000000
@IRC N 0.5002567126 0.2095001821 0.0000000000
@IRC
@IRC
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) = 1.359479 0.100249 0.030892 1.390371
2 R(2,3) = 1.185924 -0.071714 0.001124 1.187048
3 B(1,2,3) = 51.140038 -0.003581 -2.089093 49.050946
---------------------------------------------------------------------------
Norm of target step-size 0.13772
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2963687170 1.0000517627 0.0000000000
C -0.5575813375 -0.3655615440 0.0000000000
N 0.4691829634 0.2301213536 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.280832021860 1.005844053576 0.000000000000
C -0.542044642410 -0.359769253138 0.000000000000
N 0.484719658558 0.235913644459 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:02 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.280832021860 1.005844053576 0.000000000000 1.007825032070
C -0.542044642410 -0.359769253138 0.000000000000 12.000000000000
N 0.484719658558 0.235913644459 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.89612 B = 1.83494 C = 1.64505 [cm^-1]
Rotational constants: A = 476553.58995 B = 55010.21976 C = 49317.34860 [MHz]
Nuclear repulsion = 24.418571889900321
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9757123738E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.83923905623530 -9.28392e+01 5.29304e-03
@DF-RHF iter 1: -92.83290146014370 6.33760e-03 7.09295e-04
@DF-RHF iter 2: -92.83341583519969 -5.14375e-04 3.26110e-04 DIIS
@DF-RHF iter 3: -92.83355084269058 -1.35007e-04 1.97262e-04 DIIS
@DF-RHF iter 4: -92.83358999120858 -3.91485e-05 6.01916e-05 DIIS
@DF-RHF iter 5: -92.83359517910867 -5.18790e-06 1.26339e-05 DIIS
@DF-RHF iter 6: -92.83359544752135 -2.68413e-07 4.06642e-06 DIIS
@DF-RHF iter 7: -92.83359546578123 -1.82599e-08 1.06321e-06 DIIS
@DF-RHF iter 8: -92.83359546683145 -1.05022e-09 1.72673e-07 DIIS
@DF-RHF iter 9: -92.83359546686670 -3.52429e-11 6.35045e-08 DIIS
@DF-RHF iter 10: -92.83359546687423 -7.53175e-12 2.49789e-08 DIIS
@DF-RHF iter 11: -92.83359546687589 -1.66267e-12 4.14317e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.626366 2Ap -11.332275 3Ap -1.330349
4Ap -0.700873 5Ap -0.640701 1App -0.528790
6Ap -0.500417
Virtual:
7Ap 0.135027 2App 0.162089 8Ap 0.220569
9Ap 0.331028 10Ap 0.473934 3App 0.476434
11Ap 0.550472 12Ap 0.689205 13Ap 0.732047
4App 0.760122 14Ap 0.983335 15Ap 1.064236
16Ap 1.235625 5App 1.502807 17Ap 1.664518
6App 1.748603 18Ap 1.850549 7App 2.062775
19Ap 2.255359 20Ap 2.420376 8App 2.565554
21Ap 2.685461 9App 2.799202 22Ap 2.807116
23Ap 3.009879 24Ap 3.387241 25Ap 4.070436
26Ap 4.226386 27Ap 27.422941 28Ap 35.716111
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.83359546687589
=> Energetics <=
Nuclear Repulsion Energy = 24.4185718899003206
One-Electron Energy = -173.1847943855763958
Two-Electron Energy = 55.9326270288002121
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8335954668758490
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.2647 Y: 0.9423 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.0308 Y: -0.4354 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2339 Y: 0.5069 Z: 0.0000 Total: 0.5583
Dipole Moment: (Debye)
X: -0.5945 Y: 1.2884 Z: 0.0000 Total: 1.4190
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:02 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 9.38 seconds = 0.16 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 9 seconds = 0.15 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:02 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.280832021860 1.005844053576 0.000000000000 1.007825032070
C -0.542044642410 -0.359769253138 0.000000000000 12.000000000000
N 0.484719658558 0.235913644459 0.000000000000 14.003074004780
Nuclear repulsion = 24.418571889900324
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014533556944 -0.015086327243 -0.000000000000
2 0.000645264383 0.022520803200 -0.000000000000
3 0.013888292560 -0.007434475957 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:02 2016
Module time:
user time = 0.16 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 9.54 seconds = 0.16 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 9 seconds = 0.15 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.5306956107 1.9007697937 0.0000000000
C -1.0243159260 -0.6798653595 0.0000000000
N 0.9159874059 0.4458121790 0.0000000000
-0.0145335569 -0.0150863272 -0.0000000000
0.0006452644 0.0225208032 -0.0000000000
0.0138882926 -0.0074344760 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.627421 1.390371
R(2,3) = 2.243196 1.187048
B(1,2,3) = 0.856101 49.050946
Current energy : -92.8335954669
Energy change for the previous step:
Projected : -0.0050786437
Actual : -0.0045585020
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 20 19
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.390371 0.144574 0.006777 1.397148
2 R(2,3) = 1.187048 -0.068235 -0.000155 1.186893
3 B(1,2,3) = 49.050946 -0.002287 0.314018 49.364963
---------------------------------------------------------------------------
Gradient in step direction: -0.0044800528
Hessian in step direction : 0.4970955075
Projected energy change for next step: -0.000014169056333
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 6 1 -92.83359547 -4.56e-03 o 8.75e-03 5.51e-03 1.28e-02 8.04e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2835149599 1.0115972509 0.0000000000
C -0.5412329109 -0.3615759934 0.0000000000
N 0.4865908652 0.2319671874 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.284745555424 1.014231194972 0.000000000000
C -0.542463506420 -0.358942049325 0.000000000000
N 0.485360269698 0.234601131450 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:02 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.284745555424 1.014231194972 0.000000000000 1.007825032070
C -0.542463506420 -0.358942049325 0.000000000000 12.000000000000
N 0.485360269698 0.234601131450 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.59318 B = 1.83553 C = 1.64222 [cm^-1]
Rotational constants: A = 467471.68096 B = 55027.74314 C = 49232.42093 [MHz]
Nuclear repulsion = 24.378509721015156
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9669450450E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.82851341232637 -9.28285e+01 5.56090e-04
@DF-RHF iter 1: -92.83358918469318 -5.07577e-03 7.79059e-05
@DF-RHF iter 2: -92.83359275961615 -3.57492e-06 2.34153e-05 DIIS
@DF-RHF iter 3: -92.83359310755779 -3.47942e-07 9.07565e-06 DIIS
@DF-RHF iter 4: -92.83359320760650 -1.00049e-07 4.80274e-06 DIIS
@DF-RHF iter 5: -92.83359322860736 -2.10009e-08 1.68126e-06 DIIS
@DF-RHF iter 6: -92.83359323257719 -3.96983e-09 3.99764e-07 DIIS
@DF-RHF iter 7: -92.83359323286467 -2.87486e-10 1.16988e-07 DIIS
@DF-RHF iter 8: -92.83359323288522 -2.05489e-11 3.23794e-08 DIIS
@DF-RHF iter 9: -92.83359323288664 -1.42109e-12 7.37185e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.626863 2Ap -11.331756 3Ap -1.328215
4Ap -0.699077 5Ap -0.640095 1App -0.528470
6Ap -0.500091
Virtual:
7Ap 0.135537 2App 0.162351 8Ap 0.216873
9Ap 0.330728 10Ap 0.474781 3App 0.476685
11Ap 0.550526 12Ap 0.688895 13Ap 0.734032
4App 0.760239 14Ap 0.982686 15Ap 1.060258
16Ap 1.236017 5App 1.503529 17Ap 1.664731
6App 1.749036 18Ap 1.847577 7App 2.062596
19Ap 2.242686 20Ap 2.420874 8App 2.555663
21Ap 2.677217 9App 2.799210 22Ap 2.806790
23Ap 3.005359 24Ap 3.373048 25Ap 4.069246
26Ap 4.225691 27Ap 27.422580 28Ap 35.715458
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.83359323288664
=> Energetics <=
Nuclear Repulsion Energy = 24.3785097210151562
One-Electron Energy = -173.1150728471016578
Two-Electron Energy = 55.9029698931998809
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8335932328866278
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.2684 Y: 0.9501 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.0339 Y: -0.4362 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2344 Y: 0.5140 Z: 0.0000 Total: 0.5649
Dipole Moment: (Debye)
X: -0.5959 Y: 1.3064 Z: 0.0000 Total: 1.4358
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:03 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 9.72 seconds = 0.16 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 10 seconds = 0.17 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:03 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.284745555424 1.014231194972 0.000000000000 1.007825032070
C -0.542463506420 -0.358942049325 0.000000000000 12.000000000000
N 0.485360269698 0.234601131450 0.000000000000 14.003074004780
Nuclear repulsion = 24.378509721015156
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.017781912280 -0.009351656348 -0.000000000000
2 0.001380885805 0.021292150512 -0.000000000000
3 0.016401026475 -0.011940494164 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:03 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 9.89 seconds = 0.16 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 10 seconds = 0.17 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.5380911173 1.9166191939 0.0000000000
C -1.0251074642 -0.6783021708 0.0000000000
N 0.9171979855 0.4433318889 0.0000000000
-0.0177819123 -0.0093516563 -0.0000000000
0.0013808858 0.0212921505 -0.0000000000
0.0164010265 -0.0119404942 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.640228 1.397148
R(2,3) = 2.242903 1.186893
B(1,2,3) = 0.861581 49.364963
Current energy : -92.8335932329
Energy change for the previous step:
Projected : -0.0000141691
Actual : 0.0000022340
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 21 20
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.397148 0.102747 -0.001113 1.396036
2 R(2,3) = 1.186893 -0.067819 0.000016 1.186909
3 B(1,2,3) = 49.364963 -0.003165 -0.035672 49.329291
---------------------------------------------------------------------------
Gradient in step direction: 0.0002646783
Hessian in step direction : 0.5593692322
Projected energy change for next step: 0.000001925476636
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 6 2 -92.83359323 2.23e-06 o 1.69e-03 1.08e-03 2.10e-03 1.27e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2844335173 1.0133648580 0.0000000000
C -0.5425785343 -0.3585960536 0.0000000000
N 0.4851632595 0.2351214727 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.284291922475 1.012973711844 0.000000000000
C -0.542436939503 -0.358987199799 0.000000000000
N 0.485304854320 0.234730326558 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:03 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.284291922475 1.012973711844 0.000000000000 1.007825032070
C -0.542436939503 -0.358987199799 0.000000000000 12.000000000000
N 0.485304854320 0.234730326558 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.63462 B = 1.83549 C = 1.64265 [cm^-1]
Rotational constants: A = 468714.16979 B = 55026.69167 C = 49245.32722 [MHz]
Nuclear repulsion = 24.384216246962602
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9680502542E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.83428756290749 -9.28343e+01 7.23391e-05
@DF-RHF iter 1: -92.83359136686414 6.96196e-04 1.04558e-05
@DF-RHF iter 2: -92.83359142780336 -6.09392e-08 3.08885e-06 DIIS
@DF-RHF iter 3: -92.83359143295357 -5.15021e-09 1.12157e-06 DIIS
@DF-RHF iter 4: -92.83359143424676 -1.29319e-09 6.27743e-07 DIIS
@DF-RHF iter 5: -92.83359143457810 -3.31340e-10 1.86275e-07 DIIS
@DF-RHF iter 6: -92.83359143463116 -5.30633e-11 4.94326e-08 DIIS
@DF-RHF iter 7: -92.83359143463576 -4.60432e-12 1.56153e-08 DIIS
@DF-RHF iter 8: -92.83359143463625 -4.83169e-13 4.30186e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.626812 2Ap -11.331822 3Ap -1.328525
4Ap -0.699287 5Ap -0.640215 1App -0.528523
6Ap -0.500138
Virtual:
7Ap 0.135486 2App 0.162315 8Ap 0.217381
9Ap 0.330767 10Ap 0.474633 3App 0.476650
11Ap 0.550519 12Ap 0.688948 13Ap 0.733762
4App 0.760220 14Ap 0.982786 15Ap 1.060735
16Ap 1.235938 5App 1.503370 17Ap 1.664809
6App 1.748974 18Ap 1.848036 7App 2.062699
19Ap 2.244330 20Ap 2.420799 8App 2.556950
21Ap 2.678323 9App 2.799203 22Ap 2.806961
23Ap 3.006023 24Ap 3.374882 25Ap 4.069472
26Ap 4.225757 27Ap 27.422665 28Ap 35.715526
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.83359143463625
=> Energetics <=
Nuclear Repulsion Energy = 24.3842162469626018
One-Electron Energy = -173.1249712039073927
Two-Electron Energy = 55.9071635223085366
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8335914346362472
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.2679 Y: 0.9490 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.0336 Y: -0.4360 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2343 Y: 0.5129 Z: 0.0000 Total: 0.5639
Dipole Moment: (Debye)
X: -0.5955 Y: 1.3038 Z: 0.0000 Total: 1.4333
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:03 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 10.07 seconds = 0.17 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 10 seconds = 0.17 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:03 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.284291922475 1.012973711844 0.000000000000 1.007825032070
C -0.542436939503 -0.358987199799 0.000000000000 12.000000000000
N 0.485304854320 0.234730326558 0.000000000000 14.003074004780
Nuclear repulsion = 24.384216246962602
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.017348249653 -0.010137145289 -0.000000000000
2 0.001283634869 0.021469186066 -0.000000000000
3 0.016064614783 -0.011332040777 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:03 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 10.25 seconds = 0.17 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 10 seconds = 0.17 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.5372338753 1.9142428952 0.0000000000
C -1.0250572600 -0.6783874928 0.0000000000
N 0.9170932656 0.4435760323 0.0000000000
-0.0173482497 -0.0101371453 -0.0000000000
0.0012836349 0.0214691861 -0.0000000000
0.0160646148 -0.0113320408 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.638125 1.396036
R(2,3) = 2.242934 1.186909
B(1,2,3) = 0.860959 49.329291
Current energy : -92.8335914346
Energy change for the previous step:
Projected : 0.0000019255
Actual : 0.0000017983
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 22 21
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.396036 0.108506 -0.000064 1.395972
2 R(2,3) = 1.186909 -0.067902 -0.000003 1.186906
3 B(1,2,3) = 49.329291 -0.003046 -0.003261 49.326031
---------------------------------------------------------------------------
Gradient in step direction: -0.0056314181
Hessian in step direction : 0.7141585900
Projected energy change for next step: -0.000000743143504
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 6 3 -92.83359143 1.80e-06 o 1.12e-04 7.14e-05 1.20e-04 7.68e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2842635169 1.0129188446 0.0000000000
C -0.5424427001 -0.3589709515 0.0000000000
N 0.4852822094 0.2347689455 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.284250277864 1.012893652226 0.000000000000
C -0.542429461080 -0.358996143826 0.000000000000
N 0.485295448417 0.234743753211 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:03 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.284250277864 1.012893652226 0.000000000000 1.007825032070
C -0.542429461080 -0.358996143826 0.000000000000 12.000000000000
N 0.485295448417 0.234743753211 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.63759 B = 1.83550 C = 1.64269 [cm^-1]
Rotational constants: A = 468803.25878 B = 55026.94505 C = 49246.51341 [MHz]
Nuclear repulsion = 24.384690493903008
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9680511788E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.83364915711277 -9.28336e+01 5.56341e-06
@DF-RHF iter 1: -92.83359217753966 5.69796e-05 8.08937e-07
@DF-RHF iter 2: -92.83359217793074 -3.91083e-10 2.60886e-07 DIIS
@DF-RHF iter 3: -92.83359217797108 -4.03446e-11 1.06992e-07 DIIS
@DF-RHF iter 4: -92.83359217798272 -1.16387e-11 5.85136e-08 DIIS
@DF-RHF iter 5: -92.83359217798616 -3.43903e-12 1.78640e-08 DIIS
@DF-RHF iter 6: -92.83359217798652 -3.55271e-13 4.10897e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.626806 2Ap -11.331825 3Ap -1.328548
4Ap -0.699307 5Ap -0.640220 1App -0.528527
6Ap -0.500141
Virtual:
7Ap 0.135482 2App 0.162314 8Ap 0.217418
9Ap 0.330770 10Ap 0.474625 3App 0.476647
11Ap 0.550517 12Ap 0.688951 13Ap 0.733743
4App 0.760219 14Ap 0.982798 15Ap 1.060778
16Ap 1.235936 5App 1.503363 17Ap 1.664806
6App 1.748974 18Ap 1.848065 7App 2.062701
19Ap 2.244461 20Ap 2.420798 8App 2.557051
21Ap 2.678409 9App 2.799208 22Ap 2.806964
23Ap 3.006074 24Ap 3.375025 25Ap 4.069484
26Ap 4.225767 27Ap 27.422670 28Ap 35.715535
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.83359217798652
=> Energetics <=
Nuclear Repulsion Energy = 24.3846904939030082
One-Electron Energy = -173.1258158724813825
Two-Electron Energy = 55.9075332005918426
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8335921779865316
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.2679 Y: 0.9489 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.0336 Y: -0.4360 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2343 Y: 0.5129 Z: 0.0000 Total: 0.5639
Dipole Moment: (Debye)
X: -0.5955 Y: 1.3036 Z: 0.0000 Total: 1.4332
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:03 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 10.42 seconds = 0.17 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 10 seconds = 0.17 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:03 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.284250277864 1.012893652226 0.000000000000 1.007825032070
C -0.542429461080 -0.358996143826 0.000000000000 12.000000000000
N 0.485295448417 0.234743753211 0.000000000000 14.003074004780
Nuclear repulsion = 24.384690493903008
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.017316731168 -0.010192833053 -0.000000000000
2 0.001286064622 0.021486704564 0.000000000000
3 0.016030666545 -0.011293871511 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:03 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 10.59 seconds = 0.18 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 10 seconds = 0.17 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.5371551784 1.9140916044 0.0000000000
C -1.0250431278 -0.6784043946 0.0000000000
N 0.9170754910 0.4436014050 0.0000000000
-0.0173167312 -0.0101928331 -0.0000000000
0.0012860646 0.0214867046 0.0000000000
0.0160306665 -0.0112938715 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.638005 1.395972
R(2,3) = 2.242927 1.186906
B(1,2,3) = 0.860902 49.326031
Current energy : -92.8335921780
Energy change for the previous step:
Projected : -0.0000007431
Actual : -0.0000007434
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 23.
Steps to be used in Hessian update: 22 21
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.395972 0.108913 -0.000001 1.395971
2 R(2,3) = 1.186906 -0.067813 0.000000 1.186906
3 B(1,2,3) = 49.326031 -0.003038 -0.000089 49.325941
---------------------------------------------------------------------------
Gradient in step direction: -0.0174506364
Hessian in step direction : 1.0469701657
Projected energy change for next step: -0.000000039950666
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 6 4 -92.83359218 -7.43e-07 o 2.34e-06 1.49e-06 1.68e-06 * 1.32e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.395971 0.108913 0.036489 1.432461
2 R(2,3) = 1.186906 -0.067813 0.000982 1.187887
3 B(1,2,3) = 49.325941 -0.003038 -1.814193 47.511748
---------------------------------------------------------------------------
@IRC
@IRC **** Point -6 on IRC path is optimized ****
@IRC Final energy: -92.8335921779865
@IRC Arc path distance: 1.1900504414938
@IRC Linear path distance: 0.7041565456564
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.2842495278 1.0128926676 0.0000000000
@IRC C -0.5424296038 -0.3589960569 0.0000000000
@IRC N 0.4852948411 0.2347446509 0.0000000000
@IRC
@IRC
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) = 1.432461 0.108913 0.036489 1.468950
2 R(2,3) = 1.187887 -0.067813 0.000982 1.188869
3 B(1,2,3) = 47.511748 -0.003038 -1.814193 45.697555
---------------------------------------------------------------------------
Norm of target step-size 0.15180
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2554965910 1.0404447712 0.0000000000
C -0.5409226611 -0.4005083772 0.0000000000
N 0.4550349615 0.2487048676 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.241551125804 1.050621462231 0.000000000000
C -0.526977195874 -0.390331686115 0.000000000000
N 0.468980426680 0.258881558669 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:04 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.241551125804 1.050621462231 0.000000000000 1.007825032070
C -0.526977195874 -0.390331686115 0.000000000000 12.000000000000
N 0.468980426680 0.258881558669 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 16.00243 B = 1.81325 C = 1.62870 [cm^-1]
Rotational constants: A = 479740.89267 B = 54359.80502 C = 48827.16218 [MHz]
Nuclear repulsion = 24.338088840298919
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0005027166E-02.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.84100184954319 -9.28410e+01 4.64933e-03
@DF-RHF iter 1: -92.83713041009160 3.87144e-03 6.46458e-04
@DF-RHF iter 2: -92.83760038251997 -4.69972e-04 3.01156e-04 DIIS
@DF-RHF iter 3: -92.83774017560840 -1.39793e-04 1.55565e-04 DIIS
@DF-RHF iter 4: -92.83776568626961 -2.55107e-05 5.87021e-05 DIIS
@DF-RHF iter 5: -92.83777012449943 -4.43823e-06 9.81564e-06 DIIS
@DF-RHF iter 6: -92.83777029181105 -1.67312e-07 2.79298e-06 DIIS
@DF-RHF iter 7: -92.83777030146783 -9.65677e-09 4.53355e-07 DIIS
@DF-RHF iter 8: -92.83777030169085 -2.23025e-10 1.29125e-07 DIIS
@DF-RHF iter 9: -92.83777030171790 -2.70433e-11 5.63046e-08 DIIS
@DF-RHF iter 10: -92.83777030172418 -6.28120e-12 1.25180e-08 DIIS
@DF-RHF iter 11: -92.83777030172449 -3.12639e-13 2.47896e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.619129 2Ap -11.333987 3Ap -1.321767
4Ap -0.718057 5Ap -0.625586 1App -0.524805
6Ap -0.499305
Virtual:
7Ap 0.126391 2App 0.162232 8Ap 0.223446
9Ap 0.331981 3App 0.476935 10Ap 0.487406
11Ap 0.550302 12Ap 0.683963 13Ap 0.732810
4App 0.761522 14Ap 0.984198 15Ap 1.088474
16Ap 1.250813 5App 1.526781 17Ap 1.614378
6App 1.749739 18Ap 1.838168 7App 2.028804
19Ap 2.301758 20Ap 2.423257 8App 2.603211
21Ap 2.665152 22Ap 2.790739 9App 2.800649
23Ap 2.998051 24Ap 3.424248 25Ap 4.044010
26Ap 4.241364 27Ap 27.409164 28Ap 35.726785
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.83777030172449
=> Energetics <=
Nuclear Repulsion Energy = 24.3380888402989193
One-Electron Energy = -173.0664464043951796
Two-Electron Energy = 55.8905872623717528
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8377703017245040
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.2278 Y: 0.9842 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.0251 Y: -0.4491 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2529 Y: 0.5351 Z: 0.0000 Total: 0.5919
Dipole Moment: (Debye)
X: -0.6427 Y: 1.3601 Z: 0.0000 Total: 1.5043
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:04 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 10.77 seconds = 0.18 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 11 seconds = 0.18 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:04 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.241551125804 1.050621462231 0.000000000000 1.007825032070
C -0.526977195874 -0.390331686115 0.000000000000 12.000000000000
N 0.468980426680 0.258881558669 0.000000000000 14.003074004780
Nuclear repulsion = 24.338088840298919
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.013882856225 -0.012905438245 0.000000000000
2 -0.001256445604 0.019424143654 -0.000000000000
3 0.015139301830 -0.006518705409 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:04 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 10.94 seconds = 0.18 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 11 seconds = 0.18 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.4564654749 1.9853868329 0.0000000000
C -0.9958425785 -0.7376199877 0.0000000000
N 0.8862445681 0.4892152467 0.0000000000
-0.0138828562 -0.0129054382 0.0000000000
-0.0012564456 0.0194241437 -0.0000000000
0.0151393018 -0.0065187054 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.775913 1.468950
R(2,3) = 2.246637 1.188869
B(1,2,3) = 0.797573 45.697555
Current energy : -92.8377703017
Energy change for the previous step:
Projected : -0.0044972632
Actual : -0.0041781237
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 24 23
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.468950 0.126522 0.002401 1.471351
2 R(2,3) = 1.188869 -0.075162 -0.000365 1.188504
3 B(1,2,3) = 45.697555 -0.002347 0.183121 45.880676
---------------------------------------------------------------------------
Gradient in step direction: 0.0040388826
Hessian in step direction : 0.8856458435
Projected energy change for next step: 0.000036442416565
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 7 1 -92.83777030 -4.18e-03 o 5.54e-03 3.45e-03 4.54e-03 3.23e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2430274230 1.0530910944 0.0000000000
C -0.5266012834 -0.3906749317 0.0000000000
N 0.4700808113 0.2567551721 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.243709809330 1.054253807939 0.000000000000
C -0.527283669707 -0.389512218144 0.000000000000
N 0.469398424991 0.257917885652 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:04 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.243709809330 1.054253807939 0.000000000000 1.007825032070
C -0.527283669707 -0.389512218144 0.000000000000 12.000000000000
N 0.469398424991 0.257917885652 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.84975 B = 1.81455 C = 1.62815 [cm^-1]
Rotational constants: A = 475163.55258 B = 54398.77197 C = 48810.71131 [MHz]
Nuclear repulsion = 24.323557439571445
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9973006753E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.83540663030981 -9.28354e+01 3.14410e-04
@DF-RHF iter 1: -92.83772930455724 -2.32267e-03 3.96693e-05
@DF-RHF iter 2: -92.83773035018231 -1.04563e-06 1.28681e-05 DIIS
@DF-RHF iter 3: -92.83773048032732 -1.30145e-07 5.59254e-06 DIIS
@DF-RHF iter 4: -92.83773051962476 -3.92974e-08 2.80437e-06 DIIS
@DF-RHF iter 5: -92.83773052730487 -7.68011e-09 1.02498e-06 DIIS
@DF-RHF iter 6: -92.83773052867383 -1.36896e-09 2.15115e-07 DIIS
@DF-RHF iter 7: -92.83773052875158 -7.77476e-11 5.92902e-08 DIIS
@DF-RHF iter 8: -92.83773052875623 -4.64695e-12 1.56160e-08 DIIS
@DF-RHF iter 9: -92.83773052875641 -1.84741e-13 3.19830e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.619448 2Ap -11.333648 3Ap -1.321024
4Ap -0.716884 5Ap -0.625487 1App -0.524796
6Ap -0.499164
Virtual:
7Ap 0.126704 2App 0.162459 8Ap 0.221755
9Ap 0.331842 3App 0.477036 10Ap 0.487657
11Ap 0.550299 12Ap 0.683900 13Ap 0.733825
4App 0.761599 14Ap 0.983948 15Ap 1.086472
16Ap 1.250735 5App 1.526675 17Ap 1.615071
6App 1.750132 18Ap 1.837097 7App 2.028977
19Ap 2.295551 20Ap 2.423674 8App 2.598102
21Ap 2.661583 22Ap 2.790349 9App 2.800859
23Ap 2.996489 24Ap 3.415961 25Ap 4.043816
26Ap 4.240966 27Ap 27.409255 28Ap 35.726476
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.83773052875641
=> Energetics <=
Nuclear Repulsion Energy = 24.3235574395714451
One-Electron Energy = -173.0416724843228735
Two-Electron Energy = 55.8803845159950185
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8377305287563956
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.2298 Y: 0.9876 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.0228 Y: -0.4490 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2526 Y: 0.5386 Z: 0.0000 Total: 0.5949
Dipole Moment: (Debye)
X: -0.6422 Y: 1.3690 Z: 0.0000 Total: 1.5121
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:04 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 11.11 seconds = 0.19 minutes
system time = 0.11 seconds = 0.00 minutes
total time = 11 seconds = 0.18 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:04 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.243709809330 1.054253807939 0.000000000000 1.007825032070
C -0.527283669707 -0.389512218144 0.000000000000 12.000000000000
N 0.469398424991 0.257917885652 0.000000000000 14.003074004780
Nuclear repulsion = 24.323557439571445
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.015706401872 -0.009844549713 0.000000000000
2 -0.000385040203 0.019342715576 -0.000000000000
3 0.016091442074 -0.009498165862 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:04 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 11.28 seconds = 0.19 minutes
system time = 0.11 seconds = 0.00 minutes
total time = 11 seconds = 0.18 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.4605447955 1.9922509716 0.0000000000
C -0.9964217301 -0.7360714177 0.0000000000
N 0.8870344704 0.4873941687 0.0000000000
-0.0157064019 -0.0098445497 0.0000000000
-0.0003850402 0.0193427156 -0.0000000000
0.0160914421 -0.0094981659 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.780451 1.471351
R(2,3) = 2.245946 1.188504
B(1,2,3) = 0.800769 45.880676
Current energy : -92.8377305288
Energy change for the previous step:
Projected : 0.0000364424
Actual : 0.0000397730
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 25 24
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.471351 0.104525 -0.000413 1.470939
2 R(2,3) = 1.188504 -0.068548 0.000036 1.188540
3 B(1,2,3) = 45.880676 -0.002859 -0.015508 45.865168
---------------------------------------------------------------------------
Gradient in step direction: 0.0003531388
Hessian in step direction : 0.6981329419
Projected energy change for next step: 0.000000531822311
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 7 2 -92.83773053 3.98e-05 o 8.15e-04 5.08e-04 7.80e-04 4.78e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2435839937 1.0539124441 0.0000000000
C -0.5273308441 -0.3893991472 0.0000000000
N 0.4693197838 0.2581461786 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.243526960738 1.053756595140 0.000000000000
C -0.527273811151 -0.389554996150 0.000000000000
N 0.469376816732 0.257990329715 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:04 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.243526960738 1.053756595140 0.000000000000 1.007825032070
C -0.527273811151 -0.389554996150 0.000000000000 12.000000000000
N 0.469376816732 0.257990329715 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.86688 B = 1.81445 C = 1.62825 [cm^-1]
Rotational constants: A = 475677.16443 B = 54395.74628 C = 48813.68926 [MHz]
Nuclear repulsion = 24.325408943194795
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9981128775E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.83799207762388 -9.28380e+01 3.24876e-05
@DF-RHF iter 1: -92.83772999756627 2.62080e-04 4.23020e-06
@DF-RHF iter 2: -92.83773000798064 -1.04144e-08 1.27746e-06 DIIS
@DF-RHF iter 3: -92.83773000894209 -9.61450e-10 4.94129e-07 DIIS
@DF-RHF iter 4: -92.83773000919101 -2.48917e-10 2.66840e-07 DIIS
@DF-RHF iter 5: -92.83773000925214 -6.11351e-11 8.21235e-08 DIIS
@DF-RHF iter 6: -92.83773000926206 -9.91918e-12 2.15956e-08 DIIS
@DF-RHF iter 7: -92.83773000926297 -9.09495e-13 6.69616e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.619422 2Ap -11.333684 3Ap -1.321125
4Ap -0.716991 5Ap -0.625524 1App -0.524805
6Ap -0.499182
Virtual:
7Ap 0.126683 2App 0.162433 8Ap 0.221944
9Ap 0.331856 3App 0.477023 10Ap 0.487606
11Ap 0.550298 12Ap 0.683918 13Ap 0.733704
4App 0.761588 14Ap 0.983976 15Ap 1.086667
16Ap 1.250713 5App 1.526644 17Ap 1.615070
6App 1.750087 18Ap 1.837231 7App 2.029012
19Ap 2.296195 20Ap 2.423624 8App 2.598627
21Ap 2.662109 22Ap 2.790337 9App 2.800837
23Ap 2.996689 24Ap 3.416847 25Ap 4.043882
26Ap 4.240989 27Ap 27.409266 28Ap 35.726497
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.83773000926297
=> Energetics <=
Nuclear Repulsion Energy = 24.3254089431947946
One-Electron Energy = -173.0448124623870569
Two-Electron Energy = 55.8816735099292927
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8377300092629696
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.2297 Y: 0.9871 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.0230 Y: -0.4490 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2526 Y: 0.5382 Z: 0.0000 Total: 0.5945
Dipole Moment: (Debye)
X: -0.6421 Y: 1.3678 Z: 0.0000 Total: 1.5111
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:04 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 11.45 seconds = 0.19 minutes
system time = 0.11 seconds = 0.00 minutes
total time = 11 seconds = 0.18 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:04 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.243526960738 1.053756595140 0.000000000000 1.007825032070
C -0.527273811151 -0.389554996150 0.000000000000 12.000000000000
N 0.469376816732 0.257990329715 0.000000000000 14.003074004780
Nuclear repulsion = 24.325408943194795
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.015500371043 -0.010196436938 0.000000000000
2 -0.000477248172 0.019359648142 0.000000000000
3 0.015977619215 -0.009163211205 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:05 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 11.63 seconds = 0.19 minutes
system time = 0.11 seconds = 0.00 minutes
total time = 12 seconds = 0.20 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.4601992618 1.9913113755 0.0000000000
C -0.9964031001 -0.7361522564 0.0000000000
N 0.8869936368 0.4875310681 0.0000000000
-0.0155003710 -0.0101964369 0.0000000000
-0.0004772482 0.0193596481 0.0000000000
0.0159776192 -0.0091632112 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.779671 1.470939
R(2,3) = 2.246015 1.188540
B(1,2,3) = 0.800498 45.865168
Current energy : -92.8377300093
Energy change for the previous step:
Projected : 0.0000005318
Actual : 0.0000005195
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 26 25
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.470939 0.107062 -0.000014 1.470924
2 R(2,3) = 1.188540 -0.069252 -0.000000 1.188540
3 B(1,2,3) = 45.865168 -0.002801 -0.000846 45.864323
---------------------------------------------------------------------------
Gradient in step direction: -0.0064048879
Hessian in step direction : 0.9219972140
Projected energy change for next step: -0.000000197429782
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 7 3 -92.83773001 5.19e-07 o 3.45e-05 2.14e-05 2.71e-05 1.78e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2435198796 1.0537434602 0.0000000000
C -0.5272748207 -0.3895519105 0.0000000000
N 0.4693707451 0.2580003790 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.243516547630 1.053737369641 0.000000000000
C -0.527271488748 -0.389558001083 0.000000000000
N 0.469374077089 0.257994288498 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:05 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.243516547630 1.053737369641 0.000000000000 1.007825032070
C -0.527271488748 -0.389558001083 0.000000000000 12.000000000000
N 0.469374077089 0.257994288498 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 15.86765 B = 1.81445 C = 1.62826 [cm^-1]
Rotational constants: A = 475700.27762 B = 54395.76402 C = 48813.94693 [MHz]
Nuclear repulsion = 24.325521620599506
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9981120595E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.83774475409555 -9.28377e+01 1.49943e-06
@DF-RHF iter 1: -92.83773020698827 1.45471e-05 2.07648e-07
@DF-RHF iter 2: -92.83773020701513 -2.68585e-11 7.41284e-08 DIIS
@DF-RHF iter 3: -92.83773020701823 -3.09797e-12 3.26729e-08 DIIS
@DF-RHF iter 4: -92.83773020701916 -9.37916e-13 1.58603e-08 DIIS
@DF-RHF iter 5: -92.83773020701956 -3.97904e-13 4.71928e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.619420 2Ap -11.333685 3Ap -1.321130
4Ap -0.716997 5Ap -0.625524 1App -0.524806
6Ap -0.499183
Virtual:
7Ap 0.126683 2App 0.162433 8Ap 0.221953
9Ap 0.331857 3App 0.477023 10Ap 0.487605
11Ap 0.550298 12Ap 0.683918 13Ap 0.733699
4App 0.761588 14Ap 0.983980 15Ap 1.086678
16Ap 1.250714 5App 1.526643 17Ap 1.615069
6App 1.750087 18Ap 1.837237 7App 2.029013
19Ap 2.296227 20Ap 2.423623 8App 2.598653
21Ap 2.662129 22Ap 2.790341 9App 2.800838
23Ap 2.996701 24Ap 3.416889 25Ap 4.043884
26Ap 4.240991 27Ap 27.409266 28Ap 35.726499
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.83773020701956
=> Energetics <=
Nuclear Repulsion Energy = 24.3255216205995062
One-Electron Energy = -173.0450135104657932
Two-Electron Energy = 55.8817616828467365
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8377302070195469
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.2297 Y: 0.9871 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.0230 Y: -0.4490 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2526 Y: 0.5381 Z: 0.0000 Total: 0.5945
Dipole Moment: (Debye)
X: -0.6421 Y: 1.3678 Z: 0.0000 Total: 1.5110
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:05 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 11.80 seconds = 0.20 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 12 seconds = 0.20 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:05 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.243516547630 1.053737369641 0.000000000000 1.007825032070
C -0.527271488748 -0.389558001083 0.000000000000 12.000000000000
N 0.469374077089 0.257994288498 0.000000000000 14.003074004780
Nuclear repulsion = 24.325521620599510
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.015491062326 -0.010212065610 -0.000000000000
2 -0.000476868492 0.019363154703 -0.000000000000
3 0.015967930818 -0.009151089093 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:05 2016
Module time:
user time = 0.16 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 11.96 seconds = 0.20 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 12 seconds = 0.20 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.4601795838 1.9912750446 0.0000000000
C -0.9963987114 -0.7361579349 0.0000000000
N 0.8869884596 0.4875385491 0.0000000000
-0.0154910623 -0.0102120656 -0.0000000000
-0.0004768685 0.0193631547 -0.0000000000
0.0159679308 -0.0091510891 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.779644 1.470924
R(2,3) = 2.246014 1.188540
B(1,2,3) = 0.800483 45.864323
Current energy : -92.8377302070
Energy change for the previous step:
Projected : -0.0000001974
Actual : -0.0000001978
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 27.
Steps to be used in Hessian update: 26 25
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.470924 0.107174 0.000000 1.470924
2 R(2,3) = 1.188540 -0.069239 0.000000 1.188540
3 B(1,2,3) = 45.864323 -0.002798 -0.000011 45.864312
---------------------------------------------------------------------------
Gradient in step direction: -0.0204686448
Hessian in step direction : 0.8453137519
Projected energy change for next step: -0.000000006477135
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 7 4 -92.83773021 -1.98e-07 o 2.70e-07 * 1.91e-07 * 2.26e-07 * 1.83e-07 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.470924 0.107174 0.038464 1.509388
2 R(2,3) = 1.188540 -0.069239 0.000652 1.189192
3 B(1,2,3) = 45.864312 -0.002798 -1.647445 44.216868
---------------------------------------------------------------------------
@IRC
@IRC **** Point -7 on IRC path is optimized ****
@IRC Final energy: -92.8377302070196
@IRC Arc path distance: 1.3899420325332
@IRC Linear path distance: 0.8581756909516
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.2435164749 1.0537373406 0.0000000000
@IRC C -0.5272715408 -0.3895580722 0.0000000000
@IRC N 0.4693740564 0.2579943886 0.0000000000
@IRC
@IRC
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) = 1.509388 0.107174 0.038464 1.547852
2 R(2,3) = 1.189192 -0.069239 0.000652 1.189844
3 B(1,2,3) = 44.216868 -0.002798 -1.647445 42.569423
---------------------------------------------------------------------------
Norm of target step-size 0.15635
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2167696288 1.0857108544 0.0000000000
C -0.5236545631 -0.4314135662 0.0000000000
N 0.4390102326 0.2678763689 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.203633159766 1.097989734805 0.000000000000
C -0.510518094078 -0.419134685746 0.000000000000
N 0.452146701684 0.280155249334 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:05 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.203633159766 1.097989734805 0.000000000000 1.007825032070
C -0.510518094078 -0.419134685746 0.000000000000 12.000000000000
N 0.452146701684 0.280155249334 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 16.31929 B = 1.78932 C = 1.61252 [cm^-1]
Rotational constants: A = 489240.10942 B = 53642.45830 C = 48342.02410 [MHz]
Nuclear repulsion = 24.264175764786554
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0009547720E-02.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.84478225130488 -9.28448e+01 4.11109e-03
@DF-RHF iter 1: -92.84105225399858 3.73000e-03 6.01723e-04
@DF-RHF iter 2: -92.84149217775980 -4.39924e-04 2.86908e-04 DIIS
@DF-RHF iter 3: -92.84164286616891 -1.50688e-04 9.93414e-05 DIIS
@DF-RHF iter 4: -92.84165895062131 -1.60845e-05 5.41717e-05 DIIS
@DF-RHF iter 5: -92.84166139364275 -2.44302e-06 1.03046e-05 DIIS
@DF-RHF iter 6: -92.84166156600534 -1.72363e-07 2.88740e-06 DIIS
@DF-RHF iter 7: -92.84166157988814 -1.38828e-08 8.42551e-07 DIIS
@DF-RHF iter 8: -92.84166158124360 -1.35546e-09 2.99720e-07 DIIS
@DF-RHF iter 9: -92.84166158142003 -1.76428e-10 9.34164e-08 DIIS
@DF-RHF iter 10: -92.84166158143546 -1.54330e-11 1.08363e-08 DIIS
@DF-RHF iter 11: -92.84166158143564 -1.84741e-13 2.73502e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.613472 2Ap -11.334339 3Ap -1.312892
4Ap -0.734912 5Ap -0.611785 1App -0.521341
6Ap -0.497911
Virtual:
7Ap 0.118536 2App 0.162601 8Ap 0.226827
9Ap 0.333297 3App 0.477979 10Ap 0.498994
11Ap 0.551210 12Ap 0.678068 13Ap 0.738038
4App 0.762416 14Ap 0.989547 15Ap 1.103442
16Ap 1.268707 5App 1.549684 17Ap 1.578752
6App 1.751228 18Ap 1.835866 7App 2.000754
19Ap 2.340818 20Ap 2.425677 21Ap 2.581756
8App 2.639846 9App 2.798778 22Ap 2.846442
23Ap 2.993472 24Ap 3.452813 25Ap 4.022386
26Ap 4.255908 27Ap 27.400128 28Ap 35.735291
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.84166158143564
=> Energetics <=
Nuclear Repulsion Energy = 24.2641757647865539
One-Electron Energy = -172.9583726712297675
Two-Electron Energy = 55.8525353250075582
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8416615814356589
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.1922 Y: 1.0285 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.0698 Y: -0.4534 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2620 Y: 0.5751 Z: 0.0000 Total: 0.6319
Dipole Moment: (Debye)
X: -0.6659 Y: 1.4617 Z: 0.0000 Total: 1.6062
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:05 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 12.14 seconds = 0.20 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 12 seconds = 0.20 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:05 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.203633159766 1.097989734805 0.000000000000 1.007825032070
C -0.510518094078 -0.419134685746 0.000000000000 12.000000000000
N 0.452146701684 0.280155249334 0.000000000000 14.003074004780
Nuclear repulsion = 24.264175764786557
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014175929504 -0.010723756466 -0.000000000000
2 -0.002844030957 0.017282464305 -0.000000000000
3 0.017019960460 -0.006558707838 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:05 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 12.32 seconds = 0.21 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 12 seconds = 0.20 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.3848109035 2.0748998955 0.0000000000
C -0.9647393837 -0.7920497689 0.0000000000
N 0.8544334381 0.5294166959 0.0000000000
-0.0141759295 -0.0107237565 -0.0000000000
-0.0028440310 0.0172824643 -0.0000000000
0.0170199605 -0.0065587078 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.925016 1.547852
R(2,3) = 2.248480 1.189844
B(1,2,3) = 0.742977 42.569423
Current energy : -92.8416615814
Energy change for the previous step:
Projected : -0.0039386131
Actual : -0.0039313744
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 28 27
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.547852 0.109752 0.000020 1.547872
2 R(2,3) = 1.189844 -0.081692 -0.000423 1.189422
3 B(1,2,3) = 42.569423 -0.002619 0.088252 42.657675
---------------------------------------------------------------------------
Gradient in step direction: 0.0257020589
Hessian in step direction : 1.3379374155
Projected energy change for next step: 0.000046617714185
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 8 1 -92.84166158 -3.93e-03 o 2.14e-03 1.43e-03 1.54e-03 1.00e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2043081888 1.0985149257 0.0000000000
C -0.5103534137 -0.4187993548 0.0000000000
N 0.4526570503 0.2792947274 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.204620740565 1.098792468490 0.000000000000
C -0.510665965417 -0.418521812011 0.000000000000
N 0.452344498591 0.279572270203 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:05 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.204620740565 1.098792468490 0.000000000000 1.007825032070
C -0.510665965417 -0.418521812011 0.000000000000 12.000000000000
N 0.452344498591 0.279572270203 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 16.26232 B = 1.79081 C = 1.61317 [cm^-1]
Rotational constants: A = 487532.19922 B = 53687.17892 C = 48361.58768 [MHz]
Nuclear repulsion = 24.264652653025017
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0002264595E-02.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.84108890174889 -9.28411e+01 1.43155e-04
@DF-RHF iter 1: -92.84161433927073 -5.25438e-04 1.59540e-05
@DF-RHF iter 2: -92.84161455402327 -2.14753e-07 5.88464e-06 DIIS
@DF-RHF iter 3: -92.84161459636266 -4.23394e-08 2.62072e-06 DIIS
@DF-RHF iter 4: -92.84161460831589 -1.19532e-08 7.63461e-07 DIIS
@DF-RHF iter 5: -92.84161460944011 -1.12422e-09 1.79132e-07 DIIS
@DF-RHF iter 6: -92.84161460949088 -5.07612e-11 5.28540e-08 DIIS
@DF-RHF iter 7: -92.84161460949531 -4.43379e-12 1.38507e-08 DIIS
@DF-RHF iter 8: -92.84161460949551 -1.98952e-13 4.02105e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.613588 2Ap -11.334135 3Ap -1.312885
4Ap -0.734364 5Ap -0.611882 1App -0.521465
6Ap -0.497869
Virtual:
7Ap 0.118739 2App 0.162778 8Ap 0.226273
9Ap 0.333251 3App 0.477995 10Ap 0.498995
11Ap 0.551154 12Ap 0.678136 13Ap 0.738348
4App 0.762471 14Ap 0.989667 15Ap 1.102894
16Ap 1.268556 5App 1.549349 17Ap 1.579307
6App 1.751570 18Ap 1.835567 7App 2.001083
19Ap 2.338697 20Ap 2.426011 21Ap 2.581755
8App 2.637862 9App 2.799202 22Ap 2.845433
23Ap 2.993482 24Ap 3.449572 25Ap 4.022615
26Ap 4.255737 27Ap 27.400339 28Ap 35.735231
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.84161460949551
=> Energetics <=
Nuclear Repulsion Energy = 24.2646526530250171
One-Electron Energy = -172.9601604704759836
Two-Electron Energy = 55.8538932079554655
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8416146094954939
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.1931 Y: 1.0293 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.0684 Y: -0.4530 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2616 Y: 0.5762 Z: 0.0000 Total: 0.6328
Dipole Moment: (Debye)
X: -0.6649 Y: 1.4646 Z: 0.0000 Total: 1.6085
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:05 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 12.49 seconds = 0.21 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 12 seconds = 0.20 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:05 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.204620740565 1.098792468490 0.000000000000 1.007825032070
C -0.510665965417 -0.418521812011 0.000000000000 12.000000000000
N 0.452344498591 0.279572270203 0.000000000000 14.003074004780
Nuclear repulsion = 24.264652653025021
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014825218791 -0.009617314198 0.000000000000
2 -0.002035493188 0.017697027440 0.000000000000
3 0.016860711979 -0.008079713241 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:06 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 12.67 seconds = 0.21 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 13 seconds = 0.22 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.3866771608 2.0764168423 0.0000000000
C -0.9650188200 -0.7908916053 0.0000000000
N 0.8548072201 0.5283150250 0.0000000000
-0.0148252188 -0.0096173142 0.0000000000
-0.0020354932 0.0176970274 0.0000000000
0.0168607120 -0.0080797132 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.925053 1.547872
R(2,3) = 2.247682 1.189422
B(1,2,3) = 0.744517 42.657675
Current energy : -92.8416146095
Energy change for the previous step:
Projected : 0.0000466177
Actual : 0.0000469719
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 29 28
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.547872 0.101820 -0.000116 1.547756
2 R(2,3) = 1.189422 -0.073399 0.000014 1.189436
3 B(1,2,3) = 42.657675 -0.002811 -0.005048 42.652627
---------------------------------------------------------------------------
Gradient in step direction: -0.0013214496
Hessian in step direction : 0.8717462778
Projected energy change for next step: -0.000000289450288
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 8 2 -92.84161461 4.70e-05 o 2.83e-04 1.76e-04 2.19e-04 1.37e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.2045815313 1.0986913493 0.0000000000
C -0.5106773090 -0.4184944064 0.0000000000
N 0.4523166329 0.2796459838 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.204563508467 1.098644732010 0.000000000000
C -0.510659286164 -0.418541023642 0.000000000000
N 0.452334655683 0.279599366546 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:06 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.204563508467 1.098644732010 0.000000000000 1.007825032070
C -0.510659286164 -0.418541023642 0.000000000000 12.000000000000
N 0.452334655683 0.279599366546 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 16.26784 B = 1.79077 C = 1.61319 [cm^-1]
Rotational constants: A = 487697.55128 B = 53686.04249 C = 48362.29202 [MHz]
Nuclear repulsion = 24.265188757300191
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0002512215E-02.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.84169902268579 -9.28417e+01 1.07948e-05
@DF-RHF iter 1: -92.84161489853773 8.41241e-05 1.35072e-06
@DF-RHF iter 2: -92.84161489963769 -1.09996e-09 4.60658e-07 DIIS
@DF-RHF iter 3: -92.84161489975358 -1.15890e-10 1.99723e-07 DIIS
@DF-RHF iter 4: -92.84161489978557 -3.19886e-11 9.46543e-08 DIIS
@DF-RHF iter 5: -92.84161489979446 -8.89600e-12 2.67906e-08 DIIS
@DF-RHF iter 6: -92.84161489979553 -1.06581e-12 6.70790e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.613578 2Ap -11.334147 3Ap -1.312911
4Ap -0.734405 5Ap -0.611890 1App -0.521466
6Ap -0.497874
Virtual:
7Ap 0.118734 2App 0.162769 8Ap 0.226327
9Ap 0.333256 3App 0.477992 10Ap 0.498983
11Ap 0.551153 12Ap 0.678141 13Ap 0.738310
4App 0.762468 14Ap 0.989678 15Ap 1.102957
16Ap 1.268558 5App 1.549349 17Ap 1.579294
6App 1.751554 18Ap 1.835603 7App 2.001092
19Ap 2.338890 20Ap 2.425996 21Ap 2.581880
8App 2.638032 9App 2.799193 22Ap 2.845481
23Ap 2.993535 24Ap 3.449888 25Ap 4.022625
26Ap 4.255745 27Ap 27.400336 28Ap 35.735237
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.84161489979553
=> Energetics <=
Nuclear Repulsion Energy = 24.2651887573001908
One-Electron Energy = -172.9610676758542240
Two-Electron Energy = 55.8542640187585135
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8416148997955162
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.1931 Y: 1.0291 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.0685 Y: -0.4530 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2616 Y: 0.5761 Z: 0.0000 Total: 0.6327
Dipole Moment: (Debye)
X: -0.6649 Y: 1.4643 Z: 0.0000 Total: 1.6082
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:06 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 12.84 seconds = 0.21 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 13 seconds = 0.22 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:06 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.204563508467 1.098644732010 0.000000000000 1.007825032070
C -0.510659286164 -0.418541023642 0.000000000000 12.000000000000
N 0.452334655683 0.279599366546 0.000000000000 14.003074004780
Nuclear repulsion = 24.265188757300191
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014755763177 -0.009737522908 -0.000000000000
2 -0.002066913765 0.017693948027 -0.000000000000
3 0.016822676942 -0.007956425119 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:06 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 13.02 seconds = 0.22 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 13 seconds = 0.22 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.3865690078 2.0761376608 0.0000000000
C -0.9650061981 -0.7909279101 0.0000000000
N 0.8547886197 0.5283662297 0.0000000000
-0.0147557632 -0.0097375229 -0.0000000000
-0.0020669138 0.0176939480 -0.0000000000
0.0168226769 -0.0079564251 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.924834 1.547756
R(2,3) = 2.247708 1.189436
B(1,2,3) = 0.744429 42.652627
Current energy : -92.8416148998
Energy change for the previous step:
Projected : -0.0000002895
Actual : -0.0000002903
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 30.
Steps to be used in Hessian update: 29 28
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.547756 0.102682 -0.000002 1.547753
2 R(2,3) = 1.189436 -0.073736 -0.000001 1.189435
3 B(1,2,3) = 42.652627 -0.002791 -0.000138 42.652488
---------------------------------------------------------------------------
Gradient in step direction: -0.0083965559
Hessian in step direction : 1.0500188931
Projected energy change for next step: -0.000000045904057
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 8 3 -92.84161490 -2.90e-07 o 6.82e-06 4.36e-06 4.61e-06 * 3.16e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.547753 0.102682 0.038358 1.586111
2 R(2,3) = 1.189435 -0.073736 0.000242 1.189677
3 B(1,2,3) = 42.652488 -0.002791 -1.564634 41.087854
---------------------------------------------------------------------------
@IRC
@IRC **** Point -8 on IRC path is optimized ****
@IRC Final energy: -92.8416148997955
@IRC Arc path distance: 1.5899242193837
@IRC Linear path distance: 1.0138162561248
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.2045623014 1.0986426453 0.0000000000
@IRC C -0.5106590156 -0.4185404307 0.0000000000
@IRC N 0.4523331781 0.2796008603 0.0000000000
@IRC
@IRC
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) = 1.586111 0.102682 0.038358 1.624468
2 R(2,3) = 1.189677 -0.073736 0.000242 1.189918
3 B(1,2,3) = 41.087854 -0.002791 -1.564634 39.523220
---------------------------------------------------------------------------
Norm of target step-size 0.15492
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.1785623256 1.1318201122 0.0000000000
C -0.5053771567 -0.4594337365 0.0000000000
N 0.4210513434 0.2873166993 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.165661150453 1.144748641339 0.000000000000
C -0.492475981556 -0.446505207412 0.000000000000
N 0.433952518630 0.300245228393 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:06 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.165661150453 1.144748641339 0.000000000000 1.007825032070
C -0.492475981556 -0.446505207412 0.000000000000 12.000000000000
N 0.433952518630 0.300245228393 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 16.98245 B = 1.76375 C = 1.59781 [cm^-1]
Rotational constants: A = 509121.05352 B = 52875.91568 C = 47901.04462 [MHz]
Nuclear repulsion = 24.209124253643040
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0006954092E-02.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.84953609504025 -9.28495e+01 3.74412e-03
@DF-RHF iter 1: -92.84480453605009 4.73156e-03 5.77162e-04
@DF-RHF iter 2: -92.84522732106537 -4.22785e-04 2.84085e-04 DIIS
@DF-RHF iter 3: -92.84538298330980 -1.55662e-04 1.01364e-04 DIIS
@DF-RHF iter 4: -92.84539924483674 -1.62615e-05 5.43675e-05 DIIS
@DF-RHF iter 5: -92.84540212491906 -2.88008e-06 1.13471e-05 DIIS
@DF-RHF iter 6: -92.84540233882781 -2.13909e-07 3.39285e-06 DIIS
@DF-RHF iter 7: -92.84540236099963 -2.21718e-08 1.12674e-06 DIIS
@DF-RHF iter 8: -92.84540236381652 -2.81689e-09 3.80426e-07 DIIS
@DF-RHF iter 9: -92.84540236409472 -2.78206e-10 8.90705e-08 DIIS
@DF-RHF iter 10: -92.84540236410729 -1.25624e-11 1.10054e-08 DIIS
@DF-RHF iter 11: -92.84540236410747 -1.84741e-13 2.83062e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.609225 2Ap -11.333704 3Ap -1.304698
4Ap -0.751609 5Ap -0.599268 1App -0.518604
6Ap -0.496443
Virtual:
7Ap 0.112559 2App 0.163190 8Ap 0.230754
9Ap 0.334909 3App 0.479474 10Ap 0.507444
11Ap 0.554170 12Ap 0.672425 13Ap 0.746424
4App 0.762775 14Ap 0.998834 15Ap 1.109352
16Ap 1.276331 5App 1.569313 17Ap 1.572115
6App 1.752435 18Ap 1.838352 7App 1.981026
19Ap 2.374870 20Ap 2.425140 21Ap 2.495446
8App 2.674640 9App 2.793062 22Ap 2.908020
23Ap 3.004901 24Ap 3.475326 25Ap 4.009997
26Ap 4.271081 27Ap 27.396648 28Ap 35.741977
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.84540236410747
=> Energetics <=
Nuclear Repulsion Energy = 24.2091242536430400
One-Electron Energy = -172.8819516930771272
Two-Electron Energy = 55.8274250753266159
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8454023641074713
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.1566 Y: 1.0723 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1048 Y: -0.4482 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2613 Y: 0.6241 Z: 0.0000 Total: 0.6766
Dipole Moment: (Debye)
X: -0.6642 Y: 1.5862 Z: 0.0000 Total: 1.7196
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:06 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 13.20 seconds = 0.22 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 13 seconds = 0.22 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:06 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.165661150453 1.144748641339 0.000000000000 1.007825032070
C -0.492475981556 -0.446505207412 0.000000000000 12.000000000000
N 0.433952518630 0.300245228393 0.000000000000 14.003074004780
Nuclear repulsion = 24.209124253643040
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014423767852 -0.009207089148 -0.000000000000
2 -0.004343101156 0.015606678228 -0.000000000000
3 0.018766869008 -0.006399589080 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:06 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 13.37 seconds = 0.22 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 13 seconds = 0.22 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.3130542052 2.1632614231 0.0000000000
C -0.9306447322 -0.8437725589 0.0000000000
N 0.8200514149 0.5673812544 0.0000000000
-0.0144237679 -0.0092070891 -0.0000000000
-0.0043431012 0.0156066782 -0.0000000000
0.0187668690 -0.0063995891 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.069800 1.624468
R(2,3) = 2.248620 1.189918
B(1,2,3) = 0.689810 39.523220
Current energy : -92.8454023641
Energy change for the previous step:
Projected : -0.0037575215
Actual : -0.0037874643
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 31 30
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.624468 0.098211 -0.000976 1.623492
2 R(2,3) = 1.189918 -0.087290 -0.000433 1.189485
3 B(1,2,3) = 39.523220 -0.002868 0.046031 39.569251
---------------------------------------------------------------------------
Gradient in step direction: 0.0200672329
Hessian in step direction : 0.1811711163
Projected energy change for next step: 0.000044016636450
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 9 1 -92.84540236 -3.79e-03 o 1.01e-03 5.94e-04 1.84e-03 1.25e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.1660038699 1.1444359737 0.0000000000
C -0.4923784604 -0.4459118195 0.0000000000
N 0.4341977169 0.2999645081 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.166161524133 1.144329550275 0.000000000000
C -0.492536114582 -0.446018242985 0.000000000000
N 0.434040062653 0.299858084638 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:06 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.166161524133 1.144329550275 0.000000000000 1.007825032070
C -0.492536114582 -0.446018242985 0.000000000000 12.000000000000
N 0.434040062653 0.299858084638 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 16.96730 B = 1.76530 C = 1.59894 [cm^-1]
Rotational constants: A = 508666.82255 B = 52922.31567 C = 47935.09048 [MHz]
Nuclear repulsion = 24.216018380082613
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9994525719E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.84565854882636 -9.28457e+01 7.71661e-05
@DF-RHF iter 1: -92.84535825085457 3.00298e-04 9.27557e-06
@DF-RHF iter 2: -92.84535832723552 -7.63809e-08 4.79056e-06 DIIS
@DF-RHF iter 3: -92.84535834604308 -1.88076e-08 2.64153e-06 DIIS
@DF-RHF iter 4: -92.84535835576635 -9.72327e-09 9.33808e-07 DIIS
@DF-RHF iter 5: -92.84535835711321 -1.34686e-09 2.76815e-07 DIIS
@DF-RHF iter 6: -92.84535835725937 -1.46159e-10 6.30426e-08 DIIS
@DF-RHF iter 7: -92.84535835726579 -6.42331e-12 1.99356e-08 DIIS
@DF-RHF iter 8: -92.84535835726680 -1.00897e-12 6.38672e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.609228 2Ap -11.333559 3Ap -1.304964
4Ap -0.751415 5Ap -0.599425 1App -0.518770
6Ap -0.496437
Virtual:
7Ap 0.112727 2App 0.163339 8Ap 0.230642
9Ap 0.334901 3App 0.479457 10Ap 0.507390
11Ap 0.554072 12Ap 0.672548 13Ap 0.746403
4App 0.762821 14Ap 0.999162 15Ap 1.109486
16Ap 1.276398 5App 1.568986 17Ap 1.572239
6App 1.752755 18Ap 1.838332 7App 1.981371
19Ap 2.374575 20Ap 2.425512 21Ap 2.496371
8App 2.674126 9App 2.793602 22Ap 2.907656
23Ap 3.005295 24Ap 3.474760 25Ap 4.010248
26Ap 4.271000 27Ap 27.396825 28Ap 35.742031
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.84535835726680
=> Energetics <=
Nuclear Repulsion Energy = 24.2160183800826125
One-Electron Energy = -172.8951547830593256
Two-Electron Energy = 55.8337780457099129
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8453583572668038
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.1570 Y: 1.0719 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1038 Y: -0.4477 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2609 Y: 0.6242 Z: 0.0000 Total: 0.6765
Dipole Moment: (Debye)
X: -0.6630 Y: 1.5865 Z: 0.0000 Total: 1.7195
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:06 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 13.54 seconds = 0.23 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 13 seconds = 0.22 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:06 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.166161524133 1.144329550275 0.000000000000 1.007825032070
C -0.492536114582 -0.446018242985 0.000000000000 12.000000000000
N 0.434040062653 0.299858084638 0.000000000000 14.003074004780
Nuclear repulsion = 24.216018380082613
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014506498587 -0.009082781442 0.000000000000
2 -0.003599910192 0.016206706766 0.000000000000
3 0.018106408779 -0.007123925324 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:07 2016
Module time:
user time = 0.16 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 13.70 seconds = 0.23 minutes
system time = 0.14 seconds = 0.00 minutes
total time = 14 seconds = 0.23 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.3139997744 2.1624694558 0.0000000000
C -0.9307583671 -0.8428523295 0.0000000000
N 0.8202168491 0.5666496587 0.0000000000
-0.0145064986 -0.0090827814 0.0000000000
-0.0035999102 0.0162067068 0.0000000000
0.0181064088 -0.0071239253 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.067955 1.623492
R(2,3) = 2.247801 1.189485
B(1,2,3) = 0.690614 39.569251
Current energy : -92.8453583573
Energy change for the previous step:
Projected : 0.0000440166
Actual : 0.0000440068
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 32 31
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.623492 0.097329 -0.000039 1.623453
2 R(2,3) = 1.189485 -0.079399 -0.000011 1.189474
3 B(1,2,3) = 39.569251 -0.002891 -0.001988 39.567263
---------------------------------------------------------------------------
Gradient in step direction: -0.0078152992
Hessian in step direction : 0.9617976615
Projected energy change for next step: -0.000000652532185
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 9 2 -92.84535836 4.40e-05 o 1.01e-04 6.37e-05 7.34e-05 4.85e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.1661449925 1.1442969606 0.0000000000
C -0.4925317449 -0.4460086818 0.0000000000
N 0.4340191613 0.2998811132 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.166136714880 1.144281990349 0.000000000000
C -0.492523467245 -0.446023652038 0.000000000000
N 0.434027438894 0.299866142920 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:07 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.166136714880 1.144281990349 0.000000000000 1.007825032070
C -0.492523467245 -0.446023652038 0.000000000000 12.000000000000
N 0.434027438894 0.299866142920 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 16.96957 B = 1.76533 C = 1.59899 [cm^-1]
Rotational constants: A = 508734.84499 B = 52923.21646 C = 47936.43352 [MHz]
Nuclear repulsion = 24.216473048638370
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9992528998E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.84541159629217 -9.28454e+01 4.16438e-06
@DF-RHF iter 1: -92.84535900937453 5.25869e-05 6.79903e-07
@DF-RHF iter 2: -92.84535900961538 -2.40846e-10 3.75461e-07 DIIS
@DF-RHF iter 3: -92.84535900966941 -5.40297e-11 1.10509e-07 DIIS
@DF-RHF iter 4: -92.84535900968024 -1.08287e-11 4.21823e-08 DIIS
@DF-RHF iter 5: -92.84535900968297 -2.72848e-12 1.44699e-08 DIIS
@DF-RHF iter 6: -92.84535900968336 -3.97904e-13 3.41288e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.609222 2Ap -11.333557 3Ap -1.304979
4Ap -0.751437 5Ap -0.599427 1App -0.518776
6Ap -0.496438
Virtual:
7Ap 0.112730 2App 0.163341 8Ap 0.230659
9Ap 0.334903 3App 0.479456 10Ap 0.507388
11Ap 0.554070 12Ap 0.672552 13Ap 0.746393
4App 0.762822 14Ap 0.999185 15Ap 1.109519
16Ap 1.276402 5App 1.568986 17Ap 1.572244
6App 1.752761 18Ap 1.838347 7App 1.981380
19Ap 2.374652 20Ap 2.425517 21Ap 2.496412
8App 2.674198 9App 2.793612 22Ap 2.907704
23Ap 3.005345 24Ap 3.474890 25Ap 4.010255
26Ap 4.271010 27Ap 27.396828 28Ap 35.742039
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.84535900968336
=> Energetics <=
Nuclear Repulsion Energy = 24.2164730486383704
One-Electron Energy = -172.8959934434611796
Two-Electron Energy = 55.8341613851394811
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8453590096833352
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.1570 Y: 1.0719 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1038 Y: -0.4477 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2608 Y: 0.6242 Z: 0.0000 Total: 0.6765
Dipole Moment: (Debye)
X: -0.6630 Y: 1.5864 Z: 0.0000 Total: 1.7194
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:07 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 13.88 seconds = 0.23 minutes
system time = 0.14 seconds = 0.00 minutes
total time = 14 seconds = 0.23 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:07 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.166136714880 1.144281990349 0.000000000000 1.007825032070
C -0.492523467245 -0.446023652038 0.000000000000 12.000000000000
N 0.434027438894 0.299866142920 0.000000000000 14.003074004780
Nuclear repulsion = 24.216473048638374
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014481276209 -0.009129623288 -0.000000000000
2 -0.003585596243 0.016224808923 0.000000000000
3 0.018066872453 -0.007095185636 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:07 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 14.06 seconds = 0.23 minutes
system time = 0.14 seconds = 0.00 minutes
total time = 14 seconds = 0.23 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.3139528917 2.1623795806 0.0000000000
C -0.9307344671 -0.8428625511 0.0000000000
N 0.8201929937 0.5666648866 0.0000000000
-0.0144812762 -0.0091296233 -0.0000000000
-0.0035855962 0.0162248089 0.0000000000
0.0180668725 -0.0070951856 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.067882 1.623453
R(2,3) = 2.247780 1.189474
B(1,2,3) = 0.690579 39.567263
Current energy : -92.8453590097
Energy change for the previous step:
Projected : -0.0000006525
Actual : -0.0000006524
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 33.
Steps to be used in Hessian update: 32 31
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.623453 0.097667 0.000001 1.623455
2 R(2,3) = 1.189474 -0.079291 -0.000002 1.189472
3 B(1,2,3) = 39.567263 -0.002883 0.000079 39.567341
---------------------------------------------------------------------------
Gradient in step direction: -0.0033751096
Hessian in step direction : 1.1880420618
Projected energy change for next step: -0.000000016663688
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 9 3 -92.84535901 -6.52e-07 o 4.89e-06 3.77e-06 4.01e-06 * 2.85e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.623455 0.097667 0.037347 1.660802
2 R(2,3) = 1.189472 -0.079291 -0.000207 1.189265
3 B(1,2,3) = 39.567341 -0.002883 -1.520337 38.047004
---------------------------------------------------------------------------
@IRC
@IRC **** Point -9 on IRC path is optimized ****
@IRC Final energy: -92.8453590096834
@IRC Arc path distance: 1.7899165116267
@IRC Linear path distance: 1.1666695540347
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.1661371258 1.1442836459 0.0000000000
@IRC C -0.4925225796 -0.4460236353 0.0000000000
@IRC N 0.4340269621 0.2998644707 0.0000000000
@IRC
@IRC
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) = 1.660802 0.097667 0.037347 1.698149
2 R(2,3) = 1.189265 -0.079291 -0.000207 1.189058
3 B(1,2,3) = 38.047004 -0.002883 -1.520337 36.526667
---------------------------------------------------------------------------
Norm of target step-size 0.15080
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.1403927190 1.1772807754 0.0000000000
C -0.4857475967 -0.4853801261 0.0000000000
N 0.4015075724 0.3062238320 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.127504506463 1.190238267023 0.000000000000
C -0.472859384183 -0.472422634534 0.000000000000
N 0.414395784921 0.319181323561 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:07 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.127504506463 1.190238267023 0.000000000000 1.007825032070
C -0.472859384183 -0.472422634534 0.000000000000 12.000000000000
N 0.414395784921 0.319181323561 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 18.06318 B = 1.73728 C = 1.58485 [cm^-1]
Rotational constants: A = 541520.42739 B = 52082.26038 C = 47512.60141 [MHz]
Nuclear repulsion = 24.172211831756396
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0005763412E-02.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85404144107402 -9.28540e+01 3.49477e-03
@DF-RHF iter 1: -92.84845057195704 5.59087e-03 5.64689e-04
@DF-RHF iter 2: -92.84885923514265 -4.08663e-04 2.85883e-04 DIIS
@DF-RHF iter 3: -92.84900894557430 -1.49710e-04 1.47191e-04 DIIS
@DF-RHF iter 4: -92.84903316661112 -2.42210e-05 5.84724e-05 DIIS
@DF-RHF iter 5: -92.84903920162773 -6.03502e-06 1.17780e-05 DIIS
@DF-RHF iter 6: -92.84903946924827 -2.67621e-07 4.01777e-06 DIIS
@DF-RHF iter 7: -92.84903950153695 -3.22887e-08 1.32585e-06 DIIS
@DF-RHF iter 8: -92.84903950565652 -4.11957e-09 3.87366e-07 DIIS
@DF-RHF iter 9: -92.84903950595046 -2.93937e-10 8.03862e-08 DIIS
@DF-RHF iter 10: -92.84903950596116 -1.07008e-11 8.77858e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.606295 2Ap -11.332258 3Ap -1.297352
4Ap -0.767809 5Ap -0.587854 1App -0.516621
6Ap -0.494972
Virtual:
7Ap 0.108950 2App 0.164048 8Ap 0.234777
9Ap 0.336647 3App 0.481375 10Ap 0.511987
11Ap 0.560095 12Ap 0.667562 13Ap 0.757113
4App 0.762645 14Ap 1.010304 15Ap 1.108400
16Ap 1.267835 5App 1.584894 17Ap 1.593688
6App 1.752809 18Ap 1.843911 7App 1.970636
19Ap 2.370143 20Ap 2.422112 21Ap 2.450955
8App 2.700020 9App 2.788997 22Ap 2.933402
23Ap 3.053511 24Ap 3.492369 25Ap 4.007484
26Ap 4.287683 27Ap 27.397269 28Ap 35.747172
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.84903950596116
=> Energetics <=
Nuclear Repulsion Energy = 24.1722118317563961
One-Electron Energy = -172.8361800364040732
Two-Electron Energy = 55.8149286986865292
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8490395059611586
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.1207 Y: 1.1149 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1303 Y: -0.4347 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2510 Y: 0.6802 Z: 0.0000 Total: 0.7251
Dipole Moment: (Debye)
X: -0.6381 Y: 1.7289 Z: 0.0000 Total: 1.8429
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:07 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 14.24 seconds = 0.24 minutes
system time = 0.14 seconds = 0.00 minutes
total time = 14 seconds = 0.23 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:07 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.127504506463 1.190238267023 0.000000000000 1.007825032070
C -0.472859384183 -0.472422634534 0.000000000000 12.000000000000
N 0.414395784921 0.319181323561 0.000000000000 14.003074004780
Nuclear repulsion = 24.172211831756400
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014638360921 -0.007646993176 -0.000000000000
2 -0.005696997223 0.013958711415 0.000000000000
3 0.020335358143 -0.006311718239 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:07 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 14.42 seconds = 0.24 minutes
system time = 0.14 seconds = 0.00 minutes
total time = 14 seconds = 0.23 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.2409485979 2.2492243576 0.0000000000
C -0.8935747355 -0.8927493982 0.0000000000
N 0.7830945441 0.6031652883 0.0000000000
-0.0146383609 -0.0076469932 -0.0000000000
-0.0056969972 0.0139587114 0.0000000000
0.0203353581 -0.0063117182 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.209037 1.698149
R(2,3) = 2.246994 1.189058
B(1,2,3) = 0.637511 36.526667
Current energy : -92.8490395060
Energy change for the previous step:
Projected : -0.0036810929
Actual : -0.0036804963
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 34 33
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.698149 0.086212 -0.001705 1.696444
2 R(2,3) = 1.189058 -0.090395 -0.000406 1.188652
3 B(1,2,3) = 36.526667 -0.003120 0.018431 36.545098
---------------------------------------------------------------------------
Gradient in step direction: 0.0115659437
Hessian in step direction : 0.1882566830
Projected energy change for next step: 0.000039533861340
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 10 1 -92.84903951 -3.68e-03 o 1.44e-03 1.03e-03 3.22e-03 1.92e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.1276550326 1.1893154765 0.0000000000
C -0.4727901547 -0.4716494865 0.0000000000
N 0.4144770816 0.3193309660 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.127722318497 1.188928846645 0.000000000000
C -0.472857440614 -0.472036116313 0.000000000000
N 0.414409795672 0.318944336167 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:07 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.127722318497 1.188928846645 0.000000000000 1.007825032070
C -0.472857440614 -0.472036116313 0.000000000000 12.000000000000
N 0.414409795672 0.318944336167 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 18.08018 B = 1.73881 C = 1.58626 [cm^-1]
Rotational constants: A = 542030.25997 B = 52128.26492 C = 47554.81206 [MHz]
Nuclear repulsion = 24.183250718726597
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9983967235E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.84990622911143 -9.28499e+01 6.64695e-05
@DF-RHF iter 1: -92.84899987936531 9.06350e-04 1.21321e-05
@DF-RHF iter 2: -92.84899995368254 -7.43172e-08 7.47476e-06 DIIS
@DF-RHF iter 3: -92.84899997657040 -2.28879e-08 2.13740e-06 DIIS
@DF-RHF iter 4: -92.84899998273454 -6.16414e-09 1.05595e-06 DIIS
@DF-RHF iter 5: -92.84899998502281 -2.28827e-09 3.15814e-07 DIIS
@DF-RHF iter 6: -92.84899998523744 -2.14627e-10 5.97119e-08 DIIS
@DF-RHF iter 7: -92.84899998524328 -5.84066e-12 2.46090e-08 DIIS
@DF-RHF iter 8: -92.84899998524455 -1.26477e-12 9.87625e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.606216 2Ap -11.332160 3Ap -1.297767
4Ap -0.767931 5Ap -0.588046 1App -0.516804
6Ap -0.494992
Virtual:
7Ap 0.109112 2App 0.164161 8Ap 0.234927
9Ap 0.336664 3App 0.481337 10Ap 0.511919
11Ap 0.559960 12Ap 0.667730 13Ap 0.756851
4App 0.762680 14Ap 1.010774 15Ap 1.109048
16Ap 1.268061 5App 1.584643 17Ap 1.593476
6App 1.753084 18Ap 1.844079 7App 1.970972
19Ap 2.371497 20Ap 2.422457 21Ap 2.452038
8App 2.700797 9App 2.789423 22Ap 2.934206
23Ap 3.053836 24Ap 3.494048 25Ap 4.007665
26Ap 4.287661 27Ap 27.397388 28Ap 35.747290
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.84899998524455
=> Energetics <=
Nuclear Repulsion Energy = 24.1832507187265975
One-Electron Energy = -172.8566704856850436
Two-Electron Energy = 55.8244197817138996
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8489999852445322
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.1209 Y: 1.1137 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1297 Y: -0.4341 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2506 Y: 0.6795 Z: 0.0000 Total: 0.7243
Dipole Moment: (Debye)
X: -0.6370 Y: 1.7272 Z: 0.0000 Total: 1.8409
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:08 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 14.59 seconds = 0.24 minutes
system time = 0.14 seconds = 0.00 minutes
total time = 15 seconds = 0.25 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:08 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.127722318497 1.188928846645 0.000000000000 1.007825032070
C -0.472857440614 -0.472036116313 0.000000000000 12.000000000000
N 0.414409795672 0.318944336167 0.000000000000 14.003074004780
Nuclear repulsion = 24.183250718726597
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014310292820 -0.008359326304 0.000000000000
2 -0.005065491854 0.014623396603 0.000000000000
3 0.019375784673 -0.006264070299 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:08 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 14.76 seconds = 0.25 minutes
system time = 0.14 seconds = 0.00 minutes
total time = 15 seconds = 0.25 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.2413602030 2.2467499116 0.0000000000
C -0.8935710627 -0.8920189847 0.0000000000
N 0.7831210206 0.6027174470 0.0000000000
-0.0143102928 -0.0083593263 0.0000000000
-0.0050654919 0.0146233966 0.0000000000
0.0193757847 -0.0062640703 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.205815 1.696444
R(2,3) = 2.246226 1.188652
B(1,2,3) = 0.637832 36.545098
Current energy : -92.8489999852
Energy change for the previous step:
Projected : 0.0000395339
Actual : 0.0000395207
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 35 34
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.696444 0.091416 0.000031 1.696475
2 R(2,3) = 1.188652 -0.084815 -0.000047 1.188605
3 B(1,2,3) = 36.545098 -0.003003 0.000914 36.546012
---------------------------------------------------------------------------
Gradient in step direction: -0.0086948505
Hessian in step direction : 1.0164575035
Projected energy change for next step: -0.000000932077510
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 10 2 -92.84899999 3.95e-05 o 1.04e-04 7.34e-05 8.92e-05 6.23e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.1277246094 1.1889631472 0.0000000000
C -0.4728384022 -0.4720378558 0.0000000000
N 0.4143930481 0.3189117751 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.127724299675 1.188979520557 0.000000000000
C -0.472838092538 -0.472021482447 0.000000000000
N 0.414393357837 0.318928148520 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:08 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.127724299675 1.188979520557 0.000000000000 1.007825032070
C -0.472838092538 -0.472021482447 0.000000000000 12.000000000000
N 0.414393357837 0.318928148520 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 18.07895 B = 1.73893 C = 1.58635 [cm^-1]
Rotational constants: A = 541993.17682 B = 52131.82766 C = 47557.49156 [MHz]
Nuclear repulsion = 24.183786350503961
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9975951422E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.84902708383262 -9.28490e+01 7.53924e-06
@DF-RHF iter 1: -92.84900091611991 2.61677e-05 7.77242e-07
@DF-RHF iter 2: -92.84900091638944 -2.69537e-10 4.08895e-07 DIIS
@DF-RHF iter 3: -92.84900091645540 -6.59526e-11 1.22594e-07 DIIS
@DF-RHF iter 4: -92.84900091646797 -1.25766e-11 4.70267e-08 DIIS
@DF-RHF iter 5: -92.84900091647181 -3.83693e-12 1.86129e-08 DIIS
@DF-RHF iter 6: -92.84900091647269 -8.81073e-13 6.17794e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.606214 2Ap -11.332141 3Ap -1.297779
4Ap -0.767925 5Ap -0.588044 1App -0.516818
6Ap -0.494988
Virtual:
7Ap 0.109122 2App 0.164179 8Ap 0.234915
9Ap 0.336664 3App 0.481338 10Ap 0.511923
11Ap 0.559960 12Ap 0.667733 13Ap 0.756870
4App 0.762685 14Ap 1.010828 15Ap 1.109044
16Ap 1.268063 5App 1.584634 17Ap 1.593506
6App 1.753119 18Ap 1.844079 7App 1.970984
19Ap 2.371475 20Ap 2.422496 21Ap 2.451997
8App 2.700751 9App 2.789477 22Ap 2.934224
23Ap 3.053905 24Ap 3.493948 25Ap 4.007682
26Ap 4.287675 27Ap 27.397407 28Ap 35.747303
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.84900091647269
=> Energetics <=
Nuclear Repulsion Energy = 24.1837863505039614
One-Electron Energy = -172.8577576137741971
Two-Electron Energy = 55.8249703467975706
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8490009164726615
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.1209 Y: 1.1137 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1296 Y: -0.4341 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2505 Y: 0.6797 Z: 0.0000 Total: 0.7244
Dipole Moment: (Debye)
X: -0.6368 Y: 1.7275 Z: 0.0000 Total: 1.8411
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:08 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 14.93 seconds = 0.25 minutes
system time = 0.14 seconds = 0.00 minutes
total time = 15 seconds = 0.25 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:08 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.127724299675 1.188979520557 0.000000000000 1.007825032070
C -0.472838092538 -0.472021482447 0.000000000000 12.000000000000
N 0.414393357837 0.318928148520 0.000000000000 14.003074004780
Nuclear repulsion = 24.183786350503961
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014332484632 -0.008317691070 -0.000000000000
2 -0.004990534158 0.014688286484 0.000000000000
3 0.019323018789 -0.006370595414 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:08 2016
Module time:
user time = 0.16 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 15.10 seconds = 0.25 minutes
system time = 0.15 seconds = 0.00 minutes
total time = 15 seconds = 0.25 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.2413639469 2.2468456715 0.0000000000
C -0.8935345001 -0.8919913307 0.0000000000
N 0.7830899576 0.6026868568 0.0000000000
-0.0143324846 -0.0083176911 -0.0000000000
-0.0049905342 0.0146882865 0.0000000000
0.0193230188 -0.0063705954 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.205873 1.696475
R(2,3) = 2.246137 1.188605
B(1,2,3) = 0.637848 36.546012
Current energy : -92.8490009165
Energy change for the previous step:
Projected : -0.0000009321
Actual : -0.0000009312
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 36.
Steps to be used in Hessian update: 35 34
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.696475 0.091115 -0.000009 1.696466
2 R(2,3) = 1.188605 -0.083906 0.000001 1.188606
3 B(1,2,3) = 36.546012 -0.003010 -0.000317 36.545695
---------------------------------------------------------------------------
Gradient in step direction: 0.0001478570
Hessian in step direction : 0.7325754261
Projected energy change for next step: 0.000000002923920
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 10 3 -92.84900092 -9.31e-07 o 2.04e-05 1.28e-05 1.79e-05 1.09e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.1277221218 1.1889716030 0.0000000000
C -0.4728385354 -0.4720191751 0.0000000000
N 0.4143916229 0.3189337588 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.127721106913 1.188967964843 0.000000000000
C -0.472837520487 -0.472022813242 0.000000000000
N 0.414392637826 0.318930120635 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:08 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.127721106913 1.188967964843 0.000000000000 1.007825032070
C -0.472837520487 -0.472022813242 0.000000000000 12.000000000000
N 0.414392637826 0.318930120635 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 18.07941 B = 1.73893 C = 1.58635 [cm^-1]
Rotational constants: A = 542006.93100 B = 52131.75781 C = 47557.53932 [MHz]
Nuclear repulsion = 24.183825167605988
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9976146888E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.84900762215017 -9.28490e+01 8.45093e-07
@DF-RHF iter 1: -92.84900091322744 6.70892e-06 1.06304e-07
@DF-RHF iter 2: -92.84900091323374 -6.29541e-12 4.76450e-08 DIIS
@DF-RHF iter 3: -92.84900091323463 -8.95284e-13 1.83960e-08 DIIS
@DF-RHF iter 4: -92.84900091323476 -1.27898e-13 6.21984e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.606213 2Ap -11.332142 3Ap -1.297780
4Ap -0.767929 5Ap -0.588045 1App -0.516818
6Ap -0.494988
Virtual:
7Ap 0.109122 2App 0.164178 8Ap 0.234918
9Ap 0.336665 3App 0.481338 10Ap 0.511922
11Ap 0.559960 12Ap 0.667734 13Ap 0.756867
4App 0.762685 14Ap 1.010828 15Ap 1.109050
16Ap 1.268063 5App 1.584635 17Ap 1.593505
6App 1.753118 18Ap 1.844082 7App 1.970985
19Ap 2.371483 20Ap 2.422496 21Ap 2.452011
8App 2.700765 9App 2.789476 22Ap 2.934230
23Ap 3.053908 24Ap 3.493976 25Ap 4.007682
26Ap 4.287676 27Ap 27.397406 28Ap 35.747303
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.84900091323476
=> Energetics <=
Nuclear Repulsion Energy = 24.1838251676059883
One-Electron Energy = -172.8578226500212054
Two-Electron Energy = 55.8249965691804562
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8490009132347609
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.1209 Y: 1.1137 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1296 Y: -0.4341 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2505 Y: 0.6796 Z: 0.0000 Total: 0.7244
Dipole Moment: (Debye)
X: -0.6368 Y: 1.7275 Z: 0.0000 Total: 1.8411
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:08 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 15.26 seconds = 0.25 minutes
system time = 0.16 seconds = 0.00 minutes
total time = 15 seconds = 0.25 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:08 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.127721106913 1.188967964843 0.000000000000 1.007825032070
C -0.472837520487 -0.472022813242 0.000000000000 12.000000000000
N 0.414392637826 0.318930120635 0.000000000000 14.003074004780
Nuclear repulsion = 24.183825167605988
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014327292076 -0.008328150357 0.000000000000
2 -0.004993691589 0.014686581444 -0.000000000000
3 0.019320983664 -0.006358431088 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:08 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 15.44 seconds = 0.26 minutes
system time = 0.16 seconds = 0.00 minutes
total time = 15 seconds = 0.25 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.2413579135 2.2468238343 0.0000000000
C -0.8935334191 -0.8919938455 0.0000000000
N 0.7830885970 0.6026905835 0.0000000000
-0.0143272921 -0.0083281504 0.0000000000
-0.0049936916 0.0146865814 -0.0000000000
0.0193209837 -0.0063584311 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.205855 1.696466
R(2,3) = 2.246140 1.188606
B(1,2,3) = 0.637843 36.545695
Current energy : -92.8490009132
Energy change for the previous step:
Projected : 0.0000000029
Actual : 0.0000000032
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 37.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 36.
Steps to be used in Hessian update: 35 34
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.696466 0.091191 0.000001 1.696466
2 R(2,3) = 1.188606 -0.083960 -0.000001 1.188605
3 B(1,2,3) = 36.545695 -0.003009 0.000040 36.545735
---------------------------------------------------------------------------
Gradient in step direction: -0.0016310068
Hessian in step direction : 1.0501937797
Projected energy change for next step: -0.000000003554619
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 10 4 -92.84900091 3.24e-09 o 2.19e-06 1.63e-06 1.51e-06 * 1.26e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.696466 0.091191 0.035667 1.732133
2 R(2,3) = 1.188605 -0.083960 -0.000660 1.187945
3 B(1,2,3) = 36.545735 -0.003009 -1.501185 35.044550
---------------------------------------------------------------------------
@IRC
@IRC **** Point -10 on IRC path is optimized ****
@IRC Final energy: -92.8490009132348
@IRC Arc path distance: 1.9899038521625
@IRC Linear path distance: 1.3143864262391
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.1277213373 1.1889688306 0.0000000000
@IRC C -0.4728372412 -0.4720228674 0.0000000000
@IRC N 0.4143925890 0.3189293090 0.0000000000
@IRC
@IRC
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) = 1.732133 0.091191 0.035667 1.767800
2 R(2,3) = 1.187945 -0.083960 -0.000660 1.187284
3 B(1,2,3) = 35.044550 -0.003009 -1.501185 33.543364
---------------------------------------------------------------------------
Norm of target step-size 0.14465
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.1019632040 1.2207836646 0.0000000000
C -0.4646658203 -0.5094078711 0.0000000000
N 0.3804630347 0.3244994787 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.088964788691 1.233318156739 0.000000000000
C -0.451667405012 -0.496873378905 0.000000000000
N 0.393461449913 0.337033970854 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:08 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.088964788691 1.233318156739 0.000000000000 1.007825032070
C -0.451667405012 -0.496873378905 0.000000000000 12.000000000000
N 0.393461449913 0.337033970854 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 19.69804 B = 1.71069 C = 1.57400 [cm^-1]
Rotational constants: A = 590532.48877 B = 51285.29028 C = 47187.27198 [MHz]
Nuclear repulsion = 24.154820596123383
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.0004243144E-02.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85818657782109 -9.28582e+01 3.35099e-03
@DF-RHF iter 1: -92.85198545850137 6.20112e-03 5.59387e-04
@DF-RHF iter 2: -92.85237977194336 -3.94313e-04 2.87521e-04 DIIS
@DF-RHF iter 3: -92.85251887778345 -1.39106e-04 1.75363e-04 DIIS
@DF-RHF iter 4: -92.85255365158837 -3.47738e-05 5.84357e-05 DIIS
@DF-RHF iter 5: -92.85256081148314 -7.15989e-06 1.27967e-05 DIIS
@DF-RHF iter 6: -92.85256113626937 -3.24786e-07 4.62638e-06 DIIS
@DF-RHF iter 7: -92.85256117932794 -4.30586e-08 1.46254e-06 DIIS
@DF-RHF iter 8: -92.85256118447643 -5.14849e-09 3.81189e-07 DIIS
@DF-RHF iter 9: -92.85256118476488 -2.88452e-10 8.89726e-08 DIIS
@DF-RHF iter 10: -92.85256118477784 -1.29603e-11 1.90247e-08 DIIS
@DF-RHF iter 11: -92.85256118477814 -2.98428e-13 2.63472e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604500 2Ap -11.330155 3Ap -1.291021
4Ap -0.783414 5Ap -0.577423 1App -0.515389
6Ap -0.493556
Virtual:
7Ap 0.107831 2App 0.165188 8Ap 0.238840
9Ap 0.338345 3App 0.483597 10Ap 0.512905
11Ap 0.568935 12Ap 0.663771 4App 0.762097
13Ap 0.769280 14Ap 1.020510 15Ap 1.103990
16Ap 1.251259 5App 1.596661 17Ap 1.628068
6App 1.752033 18Ap 1.853679 7App 1.969401
19Ap 2.299815 20Ap 2.425243 21Ap 2.471398
8App 2.700291 9App 2.802792 22Ap 2.929880
23Ap 3.116242 24Ap 3.511264 25Ap 4.011151
26Ap 4.306601 27Ap 27.399377 28Ap 35.751401
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85256118477814
=> Energetics <=
Nuclear Repulsion Energy = 24.1548205961233826
One-Electron Energy = -172.8238482874509714
Two-Electron Energy = 55.8164665065494461
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8525611847781391
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0845 Y: 1.1552 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1468 Y: -0.4146 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2313 Y: 0.7406 Z: 0.0000 Total: 0.7759
Dipole Moment: (Debye)
X: -0.5879 Y: 1.8824 Z: 0.0000 Total: 1.9721
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:09 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 15.60 seconds = 0.26 minutes
system time = 0.17 seconds = 0.00 minutes
total time = 16 seconds = 0.27 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:09 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.088964788691 1.233318156739 0.000000000000 1.007825032070
C -0.451667405012 -0.496873378905 0.000000000000 12.000000000000
N 0.393461449913 0.337033970854 0.000000000000 14.003074004780
Nuclear repulsion = 24.154820596123386
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014584784372 -0.006105533397 0.000000000000
2 -0.006809336250 0.012233857660 0.000000000000
3 0.021394120622 -0.006128324263 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:09 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 15.78 seconds = 0.26 minutes
system time = 0.17 seconds = 0.00 minutes
total time = 16 seconds = 0.27 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.1681190861 2.3306335510 0.0000000000
C -0.8535276986 -0.9389546089 0.0000000000
N 0.7435343842 0.6369019024 0.0000000000
-0.0145847844 -0.0061055334 0.0000000000
-0.0068093363 0.0122338577 0.0000000000
0.0213941206 -0.0061283243 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.340657 1.767800
R(2,3) = 2.243642 1.187284
B(1,2,3) = 0.585442 33.543364
Current energy : -92.8525611848
Energy change for the previous step:
Projected : -0.0035805562
Actual : -0.0035602715
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 38 37
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.767800 0.073885 -0.002172 1.765627
2 R(2,3) = 1.187284 -0.090003 -0.000338 1.186947
3 B(1,2,3) = 33.543364 -0.003310 0.002970 33.546334
---------------------------------------------------------------------------
Gradient in step direction: 0.0077250477
Hessian in step direction : 0.2708075895
Projected energy change for next step: 0.000034435319922
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 11 1 -92.85256118 -3.56e-03 o 2.54e-03 1.64e-03 4.11e-03 2.40e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0890328516 1.2320018380 0.0000000000
C -0.4516126172 -0.4959957396 0.0000000000
N 0.3934747250 0.3374726503 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.089061534492 1.231433626144 0.000000000000
C -0.451641300053 -0.496563951493 0.000000000000
N 0.393446042106 0.336904438450 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:09 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.089061534492 1.231433626144 0.000000000000 1.007825032070
C -0.451641300053 -0.496563951493 0.000000000000 12.000000000000
N 0.393446042106 0.336904438450 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 19.73808 B = 1.71213 C = 1.57547 [cm^-1]
Rotational constants: A = 591732.65970 B = 51328.48159 C = 47231.49477 [MHz]
Nuclear repulsion = 24.167752271979783
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9979762956E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85379817505249 -9.28538e+01 8.80573e-05
@DF-RHF iter 1: -92.85252645143244 1.27172e-03 1.67283e-05
@DF-RHF iter 2: -92.85252656742864 -1.15996e-07 1.06814e-05 DIIS
@DF-RHF iter 3: -92.85252660800100 -4.05724e-08 2.12313e-06 DIIS
@DF-RHF iter 4: -92.85252661286918 -4.86818e-09 9.90516e-07 DIIS
@DF-RHF iter 5: -92.85252661466239 -1.79321e-09 3.75835e-07 DIIS
@DF-RHF iter 6: -92.85252661500621 -3.43817e-10 8.95736e-08 DIIS
@DF-RHF iter 7: -92.85252661502186 -1.56462e-11 2.87335e-08 DIIS
@DF-RHF iter 8: -92.85252661502319 -1.33582e-12 1.06220e-08 DIIS
@DF-RHF iter 9: -92.85252661502339 -1.98952e-13 3.02158e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604374 2Ap -11.330101 3Ap -1.291487
4Ap -0.783781 5Ap -0.577632 1App -0.515565
6Ap -0.493592
Virtual:
7Ap 0.107992 2App 0.165258 8Ap 0.239127
9Ap 0.338377 3App 0.483546 10Ap 0.512843
11Ap 0.568779 12Ap 0.663967 4App 0.762119
13Ap 0.768860 14Ap 1.020990 15Ap 1.105052
16Ap 1.251457 5App 1.596506 17Ap 1.627750
6App 1.752233 18Ap 1.853949 7App 1.969696
19Ap 2.301566 20Ap 2.425661 21Ap 2.472970
8App 2.701887 9App 2.803150 22Ap 2.931252
23Ap 3.116956 24Ap 3.514506 25Ap 4.011310
26Ap 4.306636 27Ap 27.399464 28Ap 35.751540
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85252661502339
=> Energetics <=
Nuclear Repulsion Energy = 24.1677522719797828
One-Electron Energy = -172.8474924866367530
Two-Electron Energy = 55.8272135996336019
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8525266150233506
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0846 Y: 1.1535 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1463 Y: -0.4141 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2310 Y: 0.7393 Z: 0.0000 Total: 0.7746
Dipole Moment: (Debye)
X: -0.5870 Y: 1.8792 Z: 0.0000 Total: 1.9687
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:09 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 15.95 seconds = 0.27 minutes
system time = 0.17 seconds = 0.00 minutes
total time = 16 seconds = 0.27 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:09 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.089061534492 1.231433626144 0.000000000000 1.007825032070
C -0.451641300053 -0.496563951493 0.000000000000 12.000000000000
N 0.393446042106 0.336904438450 0.000000000000 14.003074004780
Nuclear repulsion = 24.167752271979783
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014022247343 -0.007453612867 -0.000000000000
2 -0.006330113185 0.012855210573 -0.000000000000
3 0.020352360528 -0.005401597706 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:09 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 16.12 seconds = 0.27 minutes
system time = 0.17 seconds = 0.00 minutes
total time = 16 seconds = 0.27 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.1683019092 2.3270723042 0.0000000000
C -0.8534783674 -0.9383698758 0.0000000000
N 0.7435052676 0.6366571216 0.0000000000
-0.0140222473 -0.0074536129 -0.0000000000
-0.0063301132 0.0128552106 -0.0000000000
0.0203523605 -0.0054015977 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.336552 1.765627
R(2,3) = 2.243004 1.186947
B(1,2,3) = 0.585494 33.546334
Current energy : -92.8525266150
Energy change for the previous step:
Projected : 0.0000344353
Actual : 0.0000345698
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 39 38
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.765627 0.083823 0.000075 1.765702
2 R(2,3) = 1.186947 -0.088134 -0.000099 1.186847
3 B(1,2,3) = 33.546334 -0.003096 0.003217 33.549551
---------------------------------------------------------------------------
Gradient in step direction: -0.0048245335
Hessian in step direction : 1.0401994935
Projected energy change for next step: -0.000001136206770
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 11 2 -92.85252662 3.46e-05 o 2.08e-04 1.74e-04 1.87e-04 1.40e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0890757267 1.2315202203 0.0000000000
C -0.4516068260 -0.4965643703 0.0000000000
N 0.3934257603 0.3368182631 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.089079998265 1.231561850614 0.000000000000
C -0.451611097556 -0.496522739950 0.000000000000
N 0.393421488803 0.336859893492 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:09 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.089079998265 1.231561850614 0.000000000000 1.007825032070
C -0.451611097556 -0.496522739950 0.000000000000 12.000000000000
N 0.393421488803 0.336859893492 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 19.73358 B = 1.71237 C = 1.57565 [cm^-1]
Rotational constants: A = 591597.93275 B = 51335.68819 C = 47236.73801 [MHz]
Nuclear repulsion = 24.168706003998523
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9962611916E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85255178630285 -9.28526e+01 1.74557e-05
@DF-RHF iter 1: -92.85252773919996 2.40471e-05 1.62000e-06
@DF-RHF iter 2: -92.85252774055677 -1.35681e-09 6.62550e-07 DIIS
@DF-RHF iter 3: -92.85252774075617 -1.99407e-10 2.66365e-07 DIIS
@DF-RHF iter 4: -92.85252774080917 -5.29923e-11 1.07444e-07 DIIS
@DF-RHF iter 5: -92.85252774082331 -1.41398e-11 3.55604e-08 DIIS
@DF-RHF iter 6: -92.85252774082625 -2.94165e-12 1.30285e-08 DIIS
@DF-RHF iter 7: -92.85252774082660 -3.55271e-13 3.54658e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604373 2Ap -11.330060 3Ap -1.291509
4Ap -0.783750 5Ap -0.577629 1App -0.515593
6Ap -0.493583
Virtual:
7Ap 0.108010 2App 0.165296 8Ap 0.239093
9Ap 0.338375 3App 0.483549 10Ap 0.512846
11Ap 0.568784 12Ap 0.663972 4App 0.762130
13Ap 0.768907 14Ap 1.021124 15Ap 1.104988
16Ap 1.251471 5App 1.596485 17Ap 1.627794
6App 1.752303 18Ap 1.853948 7App 1.969722
19Ap 2.301514 20Ap 2.425736 21Ap 2.472844
8App 2.701769 9App 2.803235 22Ap 2.931275
23Ap 3.117036 24Ap 3.514196 25Ap 4.011344
26Ap 4.306658 27Ap 27.399506 28Ap 35.751563
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85252774082660
=> Energetics <=
Nuclear Repulsion Energy = 24.1687060039985226
One-Electron Energy = -172.8494728929949247
Two-Electron Energy = 55.8282391481698212
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8525277408265879
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0847 Y: 1.1536 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1462 Y: -0.4140 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2308 Y: 0.7396 Z: 0.0000 Total: 0.7748
Dipole Moment: (Debye)
X: -0.5867 Y: 1.8798 Z: 0.0000 Total: 1.9693
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:09 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 16.30 seconds = 0.27 minutes
system time = 0.17 seconds = 0.00 minutes
total time = 16 seconds = 0.27 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:09 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.089079998265 1.231561850614 0.000000000000 1.007825032070
C -0.451611097556 -0.496522739950 0.000000000000 12.000000000000
N 0.393421488803 0.336859893492 0.000000000000 14.003074004780
Nuclear repulsion = 24.168706003998523
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014084063677 -0.007324435243 0.000000000000
2 -0.006177377177 0.013001827997 0.000000000000
3 0.020261440854 -0.005677392754 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:09 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 16.47 seconds = 0.27 minutes
system time = 0.17 seconds = 0.00 minutes
total time = 16 seconds = 0.27 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.1683368006 2.3273146134 0.0000000000
C -0.8534212930 -0.9382919973 0.0000000000
N 0.7434588686 0.6365729439 0.0000000000
-0.0140840637 -0.0073244352 0.0000000000
-0.0061773772 0.0130018280 0.0000000000
0.0202614409 -0.0056773928 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.336694 1.765702
R(2,3) = 2.242816 1.186847
B(1,2,3) = 0.585550 33.549551
Current energy : -92.8525277408
Energy change for the previous step:
Projected : -0.0000011362
Actual : -0.0000011258
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 40.
Steps to be used in Hessian update: 39 38
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.765702 0.082882 -0.000024 1.765678
2 R(2,3) = 1.186847 -0.086008 0.000012 1.186860
3 B(1,2,3) = 33.549551 -0.003118 -0.000981 33.548570
---------------------------------------------------------------------------
Gradient in step direction: 0.0000604181
Hessian in step direction : 0.9625410915
Projected energy change for next step: 0.000000004676600
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 11 3 -92.85252774 -1.13e-06 o 6.22e-05 4.15e-05 4.56e-05 3.12e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0890742209 1.2315387062 0.0000000000
C -0.4516147708 -0.4965192643 0.0000000000
N 0.3934193846 0.3368795623 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.089071713739 1.231527828920 0.000000000000
C -0.451612263608 -0.496530141638 0.000000000000
N 0.393421891805 0.336868685003 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:09 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.089071713739 1.231527828920 0.000000000000 1.007825032070
C -0.451612263608 -0.496530141638 0.000000000000 12.000000000000
N 0.393421891805 0.336868685003 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 19.73506 B = 1.71235 C = 1.57563 [cm^-1]
Rotational constants: A = 591642.17491 B = 51334.82174 C = 47236.28643 [MHz]
Nuclear repulsion = 24.168682031110666
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9964780033E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85253880722966 -9.28525e+01 3.24414e-06
@DF-RHF iter 1: -92.85252773584340 1.10714e-05 3.16538e-07
@DF-RHF iter 2: -92.85252773590470 -6.13056e-11 1.04300e-07 DIIS
@DF-RHF iter 3: -92.85252773591138 -6.67910e-12 4.62605e-08 DIIS
@DF-RHF iter 4: -92.85252773591324 -1.86162e-12 2.27732e-08 DIIS
@DF-RHF iter 5: -92.85252773591364 -3.97904e-13 6.65504e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604372 2Ap -11.330066 3Ap -1.291509
4Ap -0.783761 5Ap -0.577630 1App -0.515590
6Ap -0.493585
Virtual:
7Ap 0.108009 2App 0.165291 8Ap 0.239102
9Ap 0.338376 3App 0.483549 10Ap 0.512844
11Ap 0.568783 12Ap 0.663973 4App 0.762128
13Ap 0.768897 14Ap 1.021108 15Ap 1.105009
16Ap 1.251468 5App 1.596489 17Ap 1.627789
6App 1.752293 18Ap 1.853953 7App 1.969721
19Ap 2.301529 20Ap 2.425728 21Ap 2.472887
8App 2.701803 9App 2.803229 22Ap 2.931284
23Ap 3.117040 24Ap 3.514285 25Ap 4.011341
26Ap 4.306658 27Ap 27.399500 28Ap 35.751561
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85252773591364
=> Energetics <=
Nuclear Repulsion Energy = 24.1686820311106665
One-Electron Energy = -172.8493927636042429
Two-Electron Energy = 55.8281829965799545
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8525277359136112
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0846 Y: 1.1535 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1462 Y: -0.4140 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2308 Y: 0.7395 Z: 0.0000 Total: 0.7747
Dipole Moment: (Debye)
X: -0.5867 Y: 1.8797 Z: 0.0000 Total: 1.9692
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:10 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 16.64 seconds = 0.28 minutes
system time = 0.17 seconds = 0.00 minutes
total time = 17 seconds = 0.28 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:10 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.089071713739 1.231527828920 0.000000000000 1.007825032070
C -0.451612263608 -0.496530141638 0.000000000000 12.000000000000
N 0.393421891805 0.336868685003 0.000000000000 14.003074004780
Nuclear repulsion = 24.168682031110674
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014068054618 -0.007359357427 -0.000000000000
2 -0.006198276774 0.012983363785 -0.000000000000
3 0.020266331392 -0.005624006358 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:10 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 16.81 seconds = 0.28 minutes
system time = 0.17 seconds = 0.00 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---
H -0.1683211452 2.3272503217 0.0000000000
C -0.8534234965 -0.9383059844 0.0000000000
N 0.7434596302 0.6365895574 0.0000000000
-0.0140680546 -0.0073593574 -0.0000000000
-0.0061982768 0.0129833638 -0.0000000000
0.0202663314 -0.0056240064 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.336649 1.765678
R(2,3) = 2.242840 1.186860
B(1,2,3) = 0.585533 33.548570
Current energy : -92.8525277359
Energy change for the previous step:
Projected : 0.0000000047
Actual : 0.0000000049
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 41.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 40.
Steps to be used in Hessian update: 39 38
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.765678 0.083138 0.000004 1.765682
2 R(2,3) = 1.186860 -0.086345 -0.000003 1.186857
3 B(1,2,3) = 33.548570 -0.003112 0.000181 33.548751
---------------------------------------------------------------------------
Gradient in step direction: -0.0006725965
Hessian in step direction : 1.0887921248
Projected energy change for next step: -0.000000006580025
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 11 4 -92.85252774 4.91e-09 o 1.09e-05 7.77e-06 6.87e-06 5.69e-06 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0890727179 1.2315318085 0.0000000000
C -0.4516112058 -0.4965303075 0.0000000000
N 0.3934218382 0.3368648713 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.089073122545 1.231533710784 0.000000000000
C -0.451611610472 -0.496528405212 0.000000000000
N 0.393421433492 0.336866773636 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:10 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.089073122545 1.231533710784 0.000000000000 1.007825032070
C -0.451611610472 -0.496528405212 0.000000000000 12.000000000000
N 0.393421433492 0.336866773636 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 19.73481 B = 1.71235 C = 1.57564 [cm^-1]
Rotational constants: A = 591634.63339 B = 51335.06623 C = 47236.44537 [MHz]
Nuclear repulsion = 24.168705021586781
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9964197784E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85252712110182 -9.28525e+01 6.87031e-07
@DF-RHF iter 1: -92.85252774242585 -6.21324e-07 6.21005e-08
@DF-RHF iter 2: -92.85252774242826 -2.41585e-12 1.90112e-08 DIIS
@DF-RHF iter 3: -92.85252774242838 -1.13687e-13 7.40143e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604372 2Ap -11.330064 3Ap -1.291510
4Ap -0.783759 5Ap -0.577630 1App -0.515591
6Ap -0.493584
Virtual:
7Ap 0.108010 2App 0.165292 8Ap 0.239101
9Ap 0.338376 3App 0.483549 10Ap 0.512845
11Ap 0.568783 12Ap 0.663973 4App 0.762129
13Ap 0.768899 14Ap 1.021112 15Ap 1.105005
16Ap 1.251469 5App 1.596488 17Ap 1.627790
6App 1.752296 18Ap 1.853953 7App 1.969722
19Ap 2.301527 20Ap 2.425730 21Ap 2.472880
8App 2.701797 9App 2.803231 22Ap 2.931283
23Ap 3.117041 24Ap 3.514269 25Ap 4.011342
26Ap 4.306659 27Ap 27.399502 28Ap 35.751561
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85252774242838
=> Energetics <=
Nuclear Repulsion Energy = 24.1687050215867814
One-Electron Energy = -172.8494431863267664
Two-Electron Energy = 55.8282104223115923
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8525277424283786
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0846 Y: 1.1535 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1462 Y: -0.4140 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2308 Y: 0.7395 Z: 0.0000 Total: 0.7747
Dipole Moment: (Debye)
X: -0.5867 Y: 1.8797 Z: 0.0000 Total: 1.9692
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:10 2016
Module time:
user time = 0.12 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 16.96 seconds = 0.28 minutes
system time = 0.18 seconds = 0.00 minutes
total time = 17 seconds = 0.28 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:10 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.089073122545 1.231533710784 0.000000000000 1.007825032070
C -0.451611610472 -0.496528405212 0.000000000000 12.000000000000
N 0.393421433492 0.336866773636 0.000000000000 14.003074004780
Nuclear repulsion = 24.168705021586781
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014070910572 -0.007353271935 0.000000000000
2 -0.006192617813 0.012988674301 0.000000000000
3 0.020263528384 -0.005635402367 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:10 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 17.14 seconds = 0.29 minutes
system time = 0.18 seconds = 0.00 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---
H -0.1683238074 2.3272614368 0.0000000000
C -0.8534222622 -0.9383027030 0.0000000000
N 0.7434587641 0.6365859454 0.0000000000
-0.0140709106 -0.0073532719 0.0000000000
-0.0061926178 0.0129886743 0.0000000000
0.0202635284 -0.0056354024 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.336655 1.765682
R(2,3) = 2.242834 1.186857
B(1,2,3) = 0.585536 33.548751
Current energy : -92.8525277424
Energy change for the previous step:
Projected : -0.0000000066
Actual : -0.0000000065
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 42.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 41.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 40.
Steps to be used in Hessian update: 39 38
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.765682 0.083093 -0.000001 1.765681
2 R(2,3) = 1.186857 -0.086263 0.000001 1.186857
3 B(1,2,3) = 33.548751 -0.003113 -0.000036 33.548715
---------------------------------------------------------------------------
Gradient in step direction: 0.0003042981
Hessian in step direction : 1.1637004113
Projected energy change for next step: 0.000000000592219
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 11 5 -92.85252774 -6.51e-09 o 2.02e-06 1.53e-06 1.49e-06 * 1.12e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.765681 0.083093 0.033546 1.799228
2 R(2,3) = 1.186857 -0.086263 -0.001087 1.185770
3 B(1,2,3) = 33.548715 -0.003113 -1.495909 32.052805
---------------------------------------------------------------------------
@IRC
@IRC **** Point -11 on IRC path is optimized ****
@IRC Final energy: -92.8525277424284
@IRC Arc path distance: 2.1898832258203
@IRC Linear path distance: 1.4552940638631
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.0890729268 1.2315329945 0.0000000000
@IRC C -0.4516118635 -0.4965284530 0.0000000000
@IRC N 0.3934214907 0.3368675377 0.0000000000
@IRC
@IRC
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) = 1.799228 0.083093 0.033546 1.832774
2 R(2,3) = 1.185770 -0.086263 -0.001087 1.184684
3 B(1,2,3) = 32.052805 -0.003113 -1.495909 30.556896
---------------------------------------------------------------------------
Norm of target step-size 0.13718
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0632147416 1.2615414632 0.0000000000
C -0.4421129055 -0.5316389180 0.0000000000
N 0.3580643476 0.3419695340 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.050069577309 1.273374807157 0.000000000000
C -0.428967741180 -0.519805574050 0.000000000000
N 0.371209511979 0.353802877929 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:10 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.050069577309 1.273374807157 0.000000000000 1.007825032070
C -0.428967741180 -0.519805574050 0.000000000000 12.000000000000
N 0.371209511979 0.353802877929 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 22.07957 B = 1.68472 C = 1.56529 [cm^-1]
Rotational constants: A = 661928.91776 B = 50506.74929 C = 46926.17094 [MHz]
Nuclear repulsion = 24.155241750791131
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9884638963E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86176352380561 -9.28618e+01 3.29028e-03
@DF-RHF iter 1: -92.85537646893039 6.38705e-03 5.56777e-04
@DF-RHF iter 2: -92.85575393857420 -3.77470e-04 2.85889e-04 DIIS
@DF-RHF iter 3: -92.85588165031807 -1.27712e-04 1.86531e-04 DIIS
@DF-RHF iter 4: -92.85592228447709 -4.06342e-05 5.89383e-05 DIIS
@DF-RHF iter 5: -92.85593002648574 -7.74201e-06 1.39243e-05 DIIS
@DF-RHF iter 6: -92.85593041788778 -3.91402e-07 5.16728e-06 DIIS
@DF-RHF iter 7: -92.85593047151441 -5.36266e-08 1.56589e-06 DIIS
@DF-RHF iter 8: -92.85593047743828 -5.92387e-09 3.96983e-07 DIIS
@DF-RHF iter 9: -92.85593047773229 -2.94008e-10 1.14561e-07 DIIS
@DF-RHF iter 10: -92.85593047775420 -2.19131e-11 2.29112e-08 DIIS
@DF-RHF iter 11: -92.85593047775490 -6.96332e-13 2.44993e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.603673 2Ap -11.327508 3Ap -1.285709
4Ap -0.798248 5Ap -0.567878 1App -0.514849
6Ap -0.492216
Virtual:
7Ap 0.109118 2App 0.166602 8Ap 0.242805
9Ap 0.339814 3App 0.486043 10Ap 0.511382
11Ap 0.579876 12Ap 0.661115 4App 0.761225
13Ap 0.782453 14Ap 1.022587 15Ap 1.102131
16Ap 1.236099 5App 1.605431 17Ap 1.660382
6App 1.750173 18Ap 1.869886 7App 1.976094
19Ap 2.227463 20Ap 2.420415 21Ap 2.509214
8App 2.674921 9App 2.836185 22Ap 2.914071
23Ap 3.164430 24Ap 3.541763 25Ap 4.015753
26Ap 4.329630 27Ap 27.400817 28Ap 35.755277
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85593047775490
=> Energetics <=
Nuclear Repulsion Energy = 24.1552417507911308
One-Electron Energy = -172.8421819893906957
Two-Electron Energy = 55.8310097608446654
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8559304777548959
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0480 Y: 1.1927 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1544 Y: -0.3903 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2024 Y: 0.8024 Z: 0.0000 Total: 0.8276
Dipole Moment: (Debye)
X: -0.5145 Y: 2.0396 Z: 0.0000 Total: 2.1035
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:10 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 17.32 seconds = 0.29 minutes
system time = 0.18 seconds = 0.00 minutes
total time = 17 seconds = 0.28 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:10 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.050069577309 1.273374807157 0.000000000000 1.007825032070
C -0.428967741180 -0.519805574050 0.000000000000 12.000000000000
N 0.371209511979 0.353802877929 0.000000000000 14.003074004780
Nuclear repulsion = 24.155241750791131
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.014268405662 -0.004461198980 -0.000000000000
2 -0.007549812740 0.010503426337 0.000000000000
3 0.021818218402 -0.006042227358 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:10 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 17.49 seconds = 0.29 minutes
system time = 0.18 seconds = 0.00 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---
H -0.0946177887 2.4063296500 0.0000000000
C -0.8106315507 -0.9822901773 0.0000000000
N 0.7014843156 0.6685905443 0.0000000000
-0.0142684057 -0.0044611990 -0.0000000000
-0.0075498127 0.0105034263 0.0000000000
0.0218182184 -0.0060422274 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.463440 1.832774
R(2,3) = 2.238728 1.184684
B(1,2,3) = 0.533318 30.556896
Current energy : -92.8559304778
Energy change for the previous step:
Projected : -0.0034318996
Actual : -0.0034027353
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 43 42
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.832774 0.060263 -0.002481 1.830293
2 R(2,3) = 1.184684 -0.084703 -0.000227 1.184456
3 B(1,2,3) = 30.556896 -0.003436 -0.006289 30.550607
---------------------------------------------------------------------------
Gradient in step direction: 0.0052913362
Hessian in step direction : 0.3522182551
Projected energy change for next step: 0.000028820687017
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 12 1 -92.85593048 -3.40e-03 o 3.49e-03 2.21e-03 4.69e-03 2.72e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0501119727 1.2717867719 0.0000000000
C -0.4289264884 -0.5188757423 0.0000000000
N 0.3712106546 0.3544610814 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.050129310427 1.271091704596 0.000000000000
C -0.428943826054 -0.519570809565 0.000000000000
N 0.371193316894 0.353766014172 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:10 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.050129310427 1.271091704596 0.000000000000 1.007825032070
C -0.428943826054 -0.519570809565 0.000000000000 12.000000000000
N 0.371193316894 0.353766014172 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 22.13963 B = 1.68599 C = 1.56668 [cm^-1]
Rotational constants: A = 663729.35943 B = 50544.56140 C = 46967.84859 [MHz]
Nuclear repulsion = 24.168532513021258
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9846291526E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85738221218449 -9.28574e+01 1.12448e-04
@DF-RHF iter 1: -92.85590124543268 1.48097e-03 2.04802e-05
@DF-RHF iter 2: -92.85590140778845 -1.62356e-07 1.34905e-05 DIIS
@DF-RHF iter 3: -92.85590147063809 -6.28496e-08 2.23825e-06 DIIS
@DF-RHF iter 4: -92.85590147534298 -4.70489e-09 9.25004e-07 DIIS
@DF-RHF iter 5: -92.85590147668410 -1.34112e-09 3.54850e-07 DIIS
@DF-RHF iter 6: -92.85590147699460 -3.10507e-10 1.16051e-07 DIIS
@DF-RHF iter 7: -92.85590147702649 -3.18892e-11 3.20536e-08 DIIS
@DF-RHF iter 8: -92.85590147702814 -1.64846e-12 9.61716e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.603522 2Ap -11.327509 3Ap -1.286168
4Ap -0.798820 5Ap -0.568091 1App -0.515002
6Ap -0.492269
Virtual:
7Ap 0.109272 2App 0.166617 8Ap 0.243174
9Ap 0.339856 3App 0.485983 10Ap 0.511330
11Ap 0.579709 12Ap 0.661323 4App 0.761229
13Ap 0.781921 14Ap 1.022934 15Ap 1.103561
16Ap 1.236190 5App 1.605366 17Ap 1.660102
6App 1.750271 18Ap 1.870200 7App 1.976334
19Ap 2.229235 20Ap 2.420940 21Ap 2.511123
8App 2.676723 9App 2.836826 22Ap 2.915744
23Ap 3.165665 24Ap 3.546079 25Ap 4.015959
26Ap 4.329757 27Ap 27.400891 28Ap 35.755406
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85590147702814
=> Energetics <=
Nuclear Repulsion Energy = 24.1685325130212583
One-Electron Energy = -172.8661054391840253
Two-Electron Energy = 55.8416714491346227
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8559014770281408
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0481 Y: 1.1906 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1542 Y: -0.3899 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2023 Y: 0.8007 Z: 0.0000 Total: 0.8258
Dipole Moment: (Debye)
X: -0.5141 Y: 2.0351 Z: 0.0000 Total: 2.0990
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:11 2016
Module time:
user time = 0.15 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 17.68 seconds = 0.29 minutes
system time = 0.18 seconds = 0.00 minutes
total time = 18 seconds = 0.30 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:11 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.050129310427 1.271091704596 0.000000000000 1.007825032070
C -0.428943826054 -0.519570809565 0.000000000000 12.000000000000
N 0.371193316894 0.353766014172 0.000000000000 14.003074004780
Nuclear repulsion = 24.168532513021258
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.013584330848 -0.006333944043 0.000000000000
2 -0.007266745451 0.010977489457 0.000000000000
3 0.020851076299 -0.004643545414 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:11 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 17.85 seconds = 0.30 minutes
system time = 0.18 seconds = 0.00 minutes
total time = 18 seconds = 0.30 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.0947306679 2.4020152115 0.0000000000
C -0.8105863576 -0.9818465367 0.0000000000
N 0.7014537113 0.6685208819 0.0000000000
-0.0135843308 -0.0063339440 0.0000000000
-0.0072667455 0.0109774895 0.0000000000
0.0208510763 -0.0046435454 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.458753 1.830293
R(2,3) = 2.238298 1.184456
B(1,2,3) = 0.533209 30.550607
Current energy : -92.8559014770
Energy change for the previous step:
Projected : 0.0000288207
Actual : 0.0000290007
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 44 43
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.830293 0.074217 0.000029 1.830322
2 R(2,3) = 1.184456 -0.087839 -0.000154 1.184302
3 B(1,2,3) = 30.550607 -0.003153 0.003185 30.553792
---------------------------------------------------------------------------
Gradient in step direction: -0.0043068230
Hessian in step direction : 1.0490258024
Projected energy change for next step: -0.000001251243960
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 12 2 -92.85590148 2.90e-05 o 2.77e-04 1.99e-04 2.91e-04 1.74e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0501400945 1.2711629252 0.0000000000
C -0.4288945220 -0.5195421335 0.0000000000
N 0.3711547969 0.3536661175 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.050141626618 1.271199316787 0.000000000000
C -0.428896054054 -0.519505741936 0.000000000000
N 0.371153264871 0.353702509130 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:11 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.050141626618 1.271199316787 0.000000000000 1.007825032070
C -0.428896054054 -0.519505741936 0.000000000000 12.000000000000
N 0.371153264871 0.353702509130 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 22.13562 B = 1.68636 C = 1.56698 [cm^-1]
Rotational constants: A = 663609.25365 B = 50555.73270 C = 46976.89285 [MHz]
Nuclear repulsion = 24.170423751080996
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9818657589E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85599215704838 -9.28560e+01 2.42382e-05
@DF-RHF iter 1: -92.85590270451866 8.94525e-05 2.46759e-06
@DF-RHF iter 2: -92.85590270717779 -2.65914e-09 1.28297e-06 DIIS
@DF-RHF iter 3: -92.85590270780352 -6.25732e-10 3.77780e-07 DIIS
@DF-RHF iter 4: -92.85590270790934 -1.05814e-10 1.41528e-07 DIIS
@DF-RHF iter 5: -92.85590270793935 -3.00133e-11 5.09039e-08 DIIS
@DF-RHF iter 6: -92.85590270794543 -6.08225e-12 1.70774e-08 DIIS
@DF-RHF iter 7: -92.85590270794603 -5.96856e-13 4.35357e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.603516 2Ap -11.327447 3Ap -1.286218
4Ap -0.798793 5Ap -0.568096 1App -0.515049
6Ap -0.492256
Virtual:
7Ap 0.109304 2App 0.166675 8Ap 0.243142
9Ap 0.339855 3App 0.485987 10Ap 0.511327
11Ap 0.579720 12Ap 0.661338 4App 0.761246
13Ap 0.781973 14Ap 1.023185 15Ap 1.103465
16Ap 1.236225 5App 1.605340 17Ap 1.660138
6App 1.750365 18Ap 1.870230 7App 1.976388
19Ap 2.229216 20Ap 2.421038 21Ap 2.511055
8App 2.676670 9App 2.836920 22Ap 2.915831
23Ap 3.165802 24Ap 3.545805 25Ap 4.016015
26Ap 4.329799 27Ap 27.400954 28Ap 35.755446
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85590270794603
=> Energetics <=
Nuclear Repulsion Energy = 24.1704237510809961
One-Electron Energy = -172.8699055561571356
Two-Electron Energy = 55.8435790971301032
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8559027079460435
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0481 Y: 1.1907 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1539 Y: -0.3897 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2020 Y: 0.8010 Z: 0.0000 Total: 0.8261
Dipole Moment: (Debye)
X: -0.5135 Y: 2.0360 Z: 0.0000 Total: 2.0997
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:11 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 18.02 seconds = 0.30 minutes
system time = 0.18 seconds = 0.00 minutes
total time = 18 seconds = 0.30 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:11 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.050141626618 1.271199316787 0.000000000000 1.007825032070
C -0.428896054054 -0.519505741936 0.000000000000 12.000000000000
N 0.371153264871 0.353702509130 0.000000000000 14.003074004780
Nuclear repulsion = 24.170423751080996
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.013644318766 -0.006202018103 -0.000000000000
2 -0.007043293461 0.011225797656 -0.000000000000
3 0.020687612227 -0.005023779553 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:11 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 18.19 seconds = 0.30 minutes
system time = 0.18 seconds = 0.00 minutes
total time = 18 seconds = 0.30 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.0947539422 2.4022185690 0.0000000000
C -0.8104960816 -0.9817235767 0.0000000000
N 0.7013780239 0.6684008748 0.0000000000
-0.0136443188 -0.0062020181 -0.0000000000
-0.0070432935 0.0112257977 -0.0000000000
0.0206876122 -0.0050237796 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.458808 1.830322
R(2,3) = 2.238007 1.184302
B(1,2,3) = 0.533264 30.553792
Current energy : -92.8559027079
Energy change for the previous step:
Projected : -0.0000012512
Actual : -0.0000012309
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 45.
Steps to be used in Hessian update: 44 43
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.830322 0.073252 -0.000022 1.830301
2 R(2,3) = 1.184302 -0.084622 0.000028 1.184330
3 B(1,2,3) = 30.553792 -0.003176 -0.001301 30.552492
---------------------------------------------------------------------------
Gradient in step direction: -0.0005063209
Hessian in step direction : 1.1984612623
Projected energy change for next step: -0.000000032905900
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 12 3 -92.85590271 -1.23e-06 o 8.04e-05 5.89e-05 5.33e-05 4.10e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0501348821 1.2711723510 0.0000000000
C -0.4289036285 -0.5195075437 0.0000000000
N 0.3711540948 0.3537312768 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.050132198961 1.271159243767 0.000000000000
C -0.428900945311 -0.519520650923 0.000000000000
N 0.371156777932 0.353718169579 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:11 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.050132198961 1.271159243767 0.000000000000 1.007825032070
C -0.428900945311 -0.519520650923 0.000000000000 12.000000000000
N 0.371156777932 0.353718169579 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 22.13767 B = 1.68629 C = 1.56693 [cm^-1]
Rotational constants: A = 663670.58214 B = 50553.73697 C = 46975.47696 [MHz]
Nuclear repulsion = 24.170190199153705
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9823788118E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85590344650453 -9.28559e+01 5.45883e-06
@DF-RHF iter 1: -92.85590273945913 7.07045e-07 4.85509e-07
@DF-RHF iter 2: -92.85590273959785 -1.38726e-10 1.55171e-07 DIIS
@DF-RHF iter 3: -92.85590273961394 -1.60867e-11 6.27357e-08 DIIS
@DF-RHF iter 4: -92.85590273961834 -4.40536e-12 3.15218e-08 DIIS
@DF-RHF iter 5: -92.85590273961901 -6.67910e-13 1.08109e-08 DIIS
@DF-RHF iter 6: -92.85590273961940 -3.83693e-13 3.41496e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.603515 2Ap -11.327459 3Ap -1.286212
4Ap -0.798808 5Ap -0.568095 1App -0.515041
6Ap -0.492259
Virtual:
7Ap 0.109300 2App 0.166664 8Ap 0.243153
9Ap 0.339856 3App 0.485986 10Ap 0.511327
11Ap 0.579718 12Ap 0.661337 4App 0.761243
13Ap 0.781959 14Ap 1.023137 15Ap 1.103501
16Ap 1.236216 5App 1.605346 17Ap 1.660133
6App 1.750346 18Ap 1.870231 7App 1.976381
19Ap 2.229226 20Ap 2.421023 21Ap 2.511098
8App 2.676694 9App 2.836916 22Ap 2.915828
23Ap 3.165795 24Ap 3.545917 25Ap 4.016007
26Ap 4.329797 27Ap 27.400942 28Ap 35.755440
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85590273961940
=> Energetics <=
Nuclear Repulsion Energy = 24.1701901991537049
One-Electron Energy = -172.8694079752528978
Two-Electron Energy = 55.8433150364798294
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8559027396193812
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0481 Y: 1.1906 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1540 Y: -0.3897 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2021 Y: 0.8009 Z: 0.0000 Total: 0.8260
Dipole Moment: (Debye)
X: -0.5136 Y: 2.0358 Z: 0.0000 Total: 2.0995
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:11 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 18.36 seconds = 0.31 minutes
system time = 0.18 seconds = 0.00 minutes
total time = 18 seconds = 0.30 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:11 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.050132198961 1.271159243767 0.000000000000 1.007825032070
C -0.428900945311 -0.519520650923 0.000000000000 12.000000000000
N 0.371156777932 0.353718169579 0.000000000000 14.003074004780
Nuclear repulsion = 24.170190199153705
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.013624216469 -0.006249908639 -0.000000000000
2 -0.007085245561 0.011180760742 0.000000000000
3 0.020709462029 -0.004930852104 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:12 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 18.54 seconds = 0.31 minutes
system time = 0.18 seconds = 0.00 minutes
total time = 19 seconds = 0.32 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.0947361265 2.4021428420 0.0000000000
C -0.8105053248 -0.9817517506 0.0000000000
N 0.7013846627 0.6684304687 0.0000000000
-0.0136242165 -0.0062499086 -0.0000000000
-0.0070852456 0.0111807607 0.0000000000
0.0207094620 -0.0049308521 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.458767 1.830301
R(2,3) = 2.238060 1.184330
B(1,2,3) = 0.533242 30.552492
Current energy : -92.8559027396
Energy change for the previous step:
Projected : -0.0000000329
Actual : -0.0000000317
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 46.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 45.
Steps to be used in Hessian update: 44 43
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.830301 0.073605 0.000004 1.830304
2 R(2,3) = 1.184330 -0.085306 -0.000008 1.184323
3 B(1,2,3) = 30.552492 -0.003168 0.000287 30.552778
---------------------------------------------------------------------------
Gradient in step direction: -0.0000859061
Hessian in step direction : 1.1762733362
Projected energy change for next step: -0.000000001273335
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 12 4 -92.85590274 -3.17e-08 o 1.70e-05 1.32e-05 1.45e-05 9.67e-06 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0501336240 1.2711647276 0.0000000000
C -0.4288987649 -0.5195195245 0.0000000000
N 0.3711560226 0.3537115594 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.050134147957 1.271167449396 0.000000000000
C -0.428899288821 -0.519516802682 0.000000000000
N 0.371155498667 0.353714281238 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:12 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.050134147957 1.271167449396 0.000000000000 1.007825032070
C -0.428899288821 -0.519516802682 0.000000000000 12.000000000000
N 0.371155498667 0.353714281238 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 22.13725 B = 1.68631 C = 1.56695 [cm^-1]
Rotational constants: A = 663658.09300 B = 50554.29303 C = 46975.89451 [MHz]
Nuclear repulsion = 24.170267719203860
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9822397559E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85590456230003 -9.28559e+01 1.35533e-06
@DF-RHF iter 1: -92.85590274073617 1.82156e-06 1.23197e-07
@DF-RHF iter 2: -92.85590274074421 -8.04334e-12 4.76951e-08 DIIS
@DF-RHF iter 3: -92.85590274074544 -1.22213e-12 1.97664e-08 DIIS
@DF-RHF iter 4: -92.85590274074568 -2.41585e-13 8.81482e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.603515 2Ap -11.327456 3Ap -1.286214
4Ap -0.798805 5Ap -0.568095 1App -0.515043
6Ap -0.492258
Virtual:
7Ap 0.109301 2App 0.166667 8Ap 0.243151
9Ap 0.339856 3App 0.485986 10Ap 0.511327
11Ap 0.579718 12Ap 0.661337 4App 0.761244
13Ap 0.781963 14Ap 1.023150 15Ap 1.103493
16Ap 1.236218 5App 1.605344 17Ap 1.660134
6App 1.750351 18Ap 1.870231 7App 1.976384
19Ap 2.229225 20Ap 2.421027 21Ap 2.511090
8App 2.676689 9App 2.836918 22Ap 2.915830
23Ap 3.165799 24Ap 3.545894 25Ap 4.016009
26Ap 4.329798 27Ap 27.400945 28Ap 35.755442
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85590274074568
=> Energetics <=
Nuclear Repulsion Energy = 24.1702677192038600
One-Electron Energy = -172.8695679402005965
Two-Electron Energy = 55.8433974802510562
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8559027407456909
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0481 Y: 1.1907 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1540 Y: -0.3897 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.2021 Y: 0.8009 Z: 0.0000 Total: 0.8260
Dipole Moment: (Debye)
X: -0.5136 Y: 2.0358 Z: 0.0000 Total: 2.0996
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:12 2016
Module time:
user time = 0.12 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 18.70 seconds = 0.31 minutes
system time = 0.19 seconds = 0.00 minutes
total time = 19 seconds = 0.32 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:12 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.050134147957 1.271167449396 0.000000000000 1.007825032070
C -0.428899288821 -0.519516802682 0.000000000000 12.000000000000
N 0.371155498667 0.353714281238 0.000000000000 14.003074004780
Nuclear repulsion = 24.170267719203860
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.013628654645 -0.006239579101 -0.000000000000
2 -0.007074248564 0.011192832779 -0.000000000000
3 0.020702903208 -0.004953253679 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:12 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 18.87 seconds = 0.31 minutes
system time = 0.19 seconds = 0.00 minutes
total time = 19 seconds = 0.32 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.0947398095 2.4021583484 0.0000000000
C -0.8105021945 -0.9817444785 0.0000000000
N 0.7013822452 0.6684231208 0.0000000000
-0.0136286546 -0.0062395791 -0.0000000000
-0.0070742486 0.0111928328 -0.0000000000
0.0207029032 -0.0049532537 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.458774 1.830304
R(2,3) = 2.238046 1.184323
B(1,2,3) = 0.533247 30.552778
Current energy : -92.8559027407
Energy change for the previous step:
Projected : -0.0000000013
Actual : -0.0000000011
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 47.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 46.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 45.
Steps to be used in Hessian update: 44 43
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.830304 0.073529 -0.000001 1.830303
2 R(2,3) = 1.184323 -0.085134 0.000002 1.184325
3 B(1,2,3) = 30.552778 -0.003169 -0.000071 30.552708
---------------------------------------------------------------------------
Gradient in step direction: -0.0001746818
Hessian in step direction : 1.1759128438
Projected energy change for next step: -0.000000000703216
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 12 5 -92.85590274 -1.13e-09 o 4.19e-06 3.23e-06 3.57e-06 * 2.36e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.830303 0.073529 0.031071 1.861374
2 R(2,3) = 1.184325 -0.085134 -0.001445 1.182880
3 B(1,2,3) = 30.552708 -0.003169 -1.500250 29.052458
---------------------------------------------------------------------------
@IRC
@IRC **** Point -12 on IRC path is optimized ****
@IRC Final energy: -92.8559027407457
@IRC Arc path distance: 2.3898541502038
@IRC Linear path distance: 1.5882222132915
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.0501337941 1.2711661321 0.0000000000
@IRC C -0.4288998234 -0.5195170983 0.0000000000
@IRC N 0.3711556794 0.3537158942 0.0000000000
@IRC
@IRC
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) = 1.861374 0.073529 0.031071 1.892445
2 R(2,3) = 1.182880 -0.085134 -0.001445 1.181436
3 B(1,2,3) = 29.052458 -0.003169 -1.500250 27.552208
---------------------------------------------------------------------------
Norm of target step-size 0.12869
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0241601488 1.2988653909 0.0000000000
C -0.4181457599 -0.5521134779 0.0000000000
N 0.3344279706 0.3586130150 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.010866303995 1.309773879798 0.000000000000
C -0.404851915099 -0.541204989022 0.000000000000
N 0.347721815417 0.369521503927 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:12 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.010866303995 1.309773879798 0.000000000000 1.007825032070
C -0.404851915099 -0.541204989022 0.000000000000 12.000000000000
N 0.347721815417 0.369521503927 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 25.53032 B = 1.65993 C = 1.55859 [cm^-1]
Rotational constants: A = 765379.73255 B = 49763.42755 C = 46725.43515 [MHz]
Nuclear repulsion = 24.171004936627732
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9319852644E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86474148313775 -9.28647e+01 3.29736e-03
@DF-RHF iter 1: -92.85858409976723 6.15738e-03 5.54414e-04
@DF-RHF iter 2: -92.85894221513217 -3.58115e-04 2.79946e-04 DIIS
@DF-RHF iter 3: -92.85905854908131 -1.16334e-04 1.87763e-04 DIIS
@DF-RHF iter 4: -92.85909951116784 -4.09621e-05 5.90767e-05 DIIS
@DF-RHF iter 5: -92.85910746291609 -7.95175e-06 1.50171e-05 DIIS
@DF-RHF iter 6: -92.85910792903951 -4.66123e-07 5.57283e-06 DIIS
@DF-RHF iter 7: -92.85910799143301 -6.23935e-08 1.65067e-06 DIIS
@DF-RHF iter 8: -92.85910799787709 -6.44408e-09 4.39124e-07 DIIS
@DF-RHF iter 9: -92.85910799820508 -3.27987e-10 1.39004e-07 DIIS
@DF-RHF iter 10: -92.85910799823833 -3.32534e-11 2.30061e-08 DIIS
@DF-RHF iter 11: -92.85910799823890 -5.68434e-13 2.18985e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.603627 2Ap -11.324446 3Ap -1.281378
4Ap -0.812211 5Ap -0.559175 1App -0.514911
6Ap -0.490969
Virtual:
7Ap 0.112622 2App 0.168236 8Ap 0.246537
9Ap 0.340855 3App 0.488603 10Ap 0.508597
11Ap 0.592107 12Ap 0.659583 4App 0.760124
13Ap 0.796258 14Ap 1.010572 15Ap 1.109097
16Ap 1.226878 5App 1.612197 17Ap 1.683433
6App 1.747461 18Ap 1.893115 7App 1.989072
19Ap 2.162549 20Ap 2.413106 21Ap 2.549775
8App 2.636846 9App 2.877983 22Ap 2.890156
23Ap 3.192351 24Ap 3.589077 25Ap 4.018345
26Ap 4.360756 27Ap 27.400820 28Ap 35.759490
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85910799823890
=> Energetics <=
Nuclear Repulsion Energy = 24.1710049366277318
One-Electron Energy = -172.8867888160739597
Two-Electron Energy = 55.8566758812073090
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8591079982389260
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0112 Y: 1.2268 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1539 Y: -0.3637 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1651 Y: 0.8631 Z: 0.0000 Total: 0.8788
Dipole Moment: (Debye)
X: -0.4197 Y: 2.1939 Z: 0.0000 Total: 2.2337
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:12 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 19.05 seconds = 0.32 minutes
system time = 0.19 seconds = 0.00 minutes
total time = 19 seconds = 0.32 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:12 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.010866303995 1.309773879798 0.000000000000 1.007825032070
C -0.404851915099 -0.541204989022 0.000000000000 12.000000000000
N 0.347721815417 0.369521503927 0.000000000000 14.003074004780
Nuclear repulsion = 24.171004936627732
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.013670770750 -0.002827984075 -0.000000000000
2 -0.007886293882 0.008883944078 -0.000000000000
3 0.021557064632 -0.006055960003 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:12 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 19.22 seconds = 0.32 minutes
system time = 0.19 seconds = 0.00 minutes
total time = 19 seconds = 0.32 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.0205343386 2.4751139288 0.0000000000
C -0.7650592439 -1.0227292110 0.0000000000
N 0.6570990016 0.6982944426 0.0000000000
-0.0136707708 -0.0028279841 -0.0000000000
-0.0078862939 0.0088839441 -0.0000000000
0.0215570646 -0.0060559600 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.576202 1.892445
R(2,3) = 2.232590 1.181436
B(1,2,3) = 0.480877 27.552208
Current energy : -92.8591079982
Energy change for the previous step:
Projected : -0.0032354693
Actual : -0.0032052575
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 48 47
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.892445 0.046237 -0.002642 1.889803
2 R(2,3) = 1.181436 -0.074672 -0.000091 1.181344
3 B(1,2,3) = 27.552208 -0.003478 -0.011049 27.541159
---------------------------------------------------------------------------
Gradient in step direction: 0.0035285882
Hessian in step direction : 0.4330576216
Projected energy change for next step: 0.000023054779099
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 13 1 -92.85910800 -3.21e-03 o 4.17e-03 2.68e-03 4.99e-03 2.89e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0109191294 1.3080231467 0.0000000000
C -0.4048243006 -0.5402713793 0.0000000000
N 0.3477470264 0.3703386273 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.010942496496 1.307250083777 0.000000000000
C -0.404847667697 -0.541044442147 0.000000000000
N 0.347723659290 0.369565564418 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:12 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.010942496496 1.307250083777 0.000000000000 1.007825032070
C -0.404847667697 -0.541044442147 0.000000000000 12.000000000000
N 0.347723659290 0.369565564418 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 25.60880 B = 1.66096 C = 1.55979 [cm^-1]
Rotational constants: A = 767732.63150 B = 49794.23644 C = 46761.35020 [MHz]
Nuclear repulsion = 24.183498398991667
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9317424173E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86064020682429 -9.28606e+01 1.33540e-04
@DF-RHF iter 1: -92.85908456341741 1.55564e-03 2.29878e-05
@DF-RHF iter 2: -92.85908476006301 -1.96646e-07 1.55291e-05 DIIS
@DF-RHF iter 3: -92.85908484304949 -8.29865e-08 2.32949e-06 DIIS
@DF-RHF iter 4: -92.85908484781237 -4.76288e-09 8.76096e-07 DIIS
@DF-RHF iter 5: -92.85908484888023 -1.06786e-09 3.15010e-07 DIIS
@DF-RHF iter 6: -92.85908484911971 -2.39481e-10 1.20850e-07 DIIS
@DF-RHF iter 7: -92.85908484915811 -3.83977e-11 3.14030e-08 DIIS
@DF-RHF iter 8: -92.85908484915981 -1.70530e-12 7.19963e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.603468 2Ap -11.324508 3Ap -1.281792
4Ap -0.812945 5Ap -0.559380 1App -0.515031
6Ap -0.491039
Virtual:
7Ap 0.112760 2App 0.168191 8Ap 0.246957
9Ap 0.340906 3App 0.488538 10Ap 0.508558
11Ap 0.591933 12Ap 0.659785 4App 0.760109
13Ap 0.795656 14Ap 1.010770 15Ap 1.110718
16Ap 1.226881 5App 1.612193 17Ap 1.683244
6App 1.747454 18Ap 1.893440 7App 1.989248
19Ap 2.164178 20Ap 2.413690 21Ap 2.551824
8App 2.638628 9App 2.878921 22Ap 2.892040
23Ap 3.194014 24Ap 3.593971 25Ap 4.018592
26Ap 4.361049 27Ap 27.400873 28Ap 35.759589
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85908484915981
=> Energetics <=
Nuclear Repulsion Energy = 24.1834983989916665
One-Electron Energy = -172.9088414538145457
Two-Electron Energy = 55.8662582056630654
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8590848491598138
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0113 Y: 1.2244 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1539 Y: -0.3635 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1652 Y: 0.8609 Z: 0.0000 Total: 0.8766
Dipole Moment: (Debye)
X: -0.4199 Y: 2.1882 Z: 0.0000 Total: 2.2281
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:12 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 19.38 seconds = 0.32 minutes
system time = 0.21 seconds = 0.00 minutes
total time = 19 seconds = 0.32 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:12 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.010942496496 1.307250083777 0.000000000000 1.007825032070
C -0.404847667697 -0.541044442147 0.000000000000 12.000000000000
N 0.347723659290 0.369565564418 0.000000000000 14.003074004780
Nuclear repulsion = 24.183498398991667
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.012962842706 -0.005105832653 -0.000000000000
2 -0.007813864094 0.009129959322 -0.000000000000
3 0.020776706800 -0.004024126670 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:13 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 19.55 seconds = 0.33 minutes
system time = 0.21 seconds = 0.00 minutes
total time = 20 seconds = 0.33 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.0206783216 2.4703446455 0.0000000000
C -0.7650512175 -1.0224258214 0.0000000000
N 0.6571024860 0.6983777049 0.0000000000
-0.0129628427 -0.0051058327 -0.0000000000
-0.0078138641 0.0091299593 -0.0000000000
0.0207767068 -0.0040241267 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.571209 1.889803
R(2,3) = 2.232417 1.181344
B(1,2,3) = 0.480684 27.541159
Current energy : -92.8590848492
Energy change for the previous step:
Projected : 0.0000230548
Actual : 0.0000231491
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 49 48
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.889803 0.063402 -0.000071 1.889731
2 R(2,3) = 1.181344 -0.083490 -0.000208 1.181136
3 B(1,2,3) = 27.541159 -0.003156 0.002224 27.543383
---------------------------------------------------------------------------
Gradient in step direction: -0.0032088273
Hessian in step direction : 0.6703045400
Projected energy change for next step: -0.000001281417143
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 13 2 -92.85908485 2.31e-05 o 2.97e-04 1.79e-04 3.93e-04 2.41e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0109470964 1.3072671862 0.0000000000
C -0.4047834465 -0.5409691541 0.0000000000
N 0.3476640380 0.3694731739 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.010944546981 1.307280997541 0.000000000000
C -0.404780897095 -0.540955342684 0.000000000000
N 0.347666587486 0.369486985298 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:13 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.010944546981 1.307280997541 0.000000000000 1.007825032070
C -0.404780897095 -0.540955342684 0.000000000000 12.000000000000
N 0.347666587486 0.369486985298 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 25.60810 B = 1.66147 C = 1.56024 [cm^-1]
Rotational constants: A = 767711.41759 B = 49809.50526 C = 46774.73667 [MHz]
Nuclear repulsion = 24.186573564420847
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9278934145E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85927699475965 -9.28593e+01 2.99552e-05
@DF-RHF iter 1: -92.85908608572376 1.90909e-04 3.68578e-06
@DF-RHF iter 2: -92.85908609055974 -4.83598e-09 2.29935e-06 DIIS
@DF-RHF iter 3: -92.85908609243168 -1.87194e-09 4.46674e-07 DIIS
@DF-RHF iter 4: -92.85908609258152 -1.49839e-10 1.70095e-07 DIIS
@DF-RHF iter 5: -92.85908609262859 -4.70664e-11 6.58908e-08 DIIS
@DF-RHF iter 6: -92.85908609263919 -1.06013e-11 2.00268e-08 DIIS
@DF-RHF iter 7: -92.85908609263990 -7.10543e-13 4.88022e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.603454 2Ap -11.324426 3Ap -1.281877
4Ap -0.812941 5Ap -0.559397 1App -0.515097
6Ap -0.491023
Virtual:
7Ap 0.112810 2App 0.168267 8Ap 0.246938
9Ap 0.340906 3App 0.488540 10Ap 0.508549
11Ap 0.591949 12Ap 0.659811 4App 0.760131
13Ap 0.795699 14Ap 1.011101 15Ap 1.110654
16Ap 1.226946 5App 1.612173 17Ap 1.683257
6App 1.747559 18Ap 1.893523 7App 1.989338
19Ap 2.164215 20Ap 2.413825 21Ap 2.551866
8App 2.638659 9App 2.879066 22Ap 2.892214
23Ap 3.194247 24Ap 3.593887 25Ap 4.018680
26Ap 4.361130 27Ap 27.400958 28Ap 35.759649
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85908609263990
=> Energetics <=
Nuclear Repulsion Energy = 24.1865735644208470
One-Electron Energy = -172.9148895850767929
Two-Electron Energy = 55.8692299280160398
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8590860926398989
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0113 Y: 1.2245 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1536 Y: -0.3632 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1649 Y: 0.8613 Z: 0.0000 Total: 0.8769
Dipole Moment: (Debye)
X: -0.4191 Y: 2.1892 Z: 0.0000 Total: 2.2290
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:13 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 19.73 seconds = 0.33 minutes
system time = 0.21 seconds = 0.00 minutes
total time = 20 seconds = 0.33 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:13 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.010944546981 1.307280997541 0.000000000000 1.007825032070
C -0.404780897095 -0.540955342684 0.000000000000 12.000000000000
N 0.347666587486 0.369486985298 0.000000000000 14.003074004780
Nuclear repulsion = 24.186573564420851
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.013003545153 -0.005025060172 -0.000000000000
2 -0.007530094070 0.009490345007 -0.000000000000
3 0.020533639223 -0.004465284836 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:13 2016
Module time:
user time = 0.16 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 19.89 seconds = 0.33 minutes
system time = 0.22 seconds = 0.00 minutes
total time = 20 seconds = 0.33 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.0206821964 2.4704030641 0.0000000000
C -0.7649250393 -1.0222574478 0.0000000000
N 0.6569946359 0.6982292119 0.0000000000
-0.0130035452 -0.0050250602 -0.0000000000
-0.0075300941 0.0094903450 -0.0000000000
0.0205336392 -0.0044652848 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.571075 1.889731
R(2,3) = 2.232024 1.181136
B(1,2,3) = 0.480723 27.543383
Current energy : -92.8590860926
Energy change for the previous step:
Projected : -0.0000012814
Actual : -0.0000012435
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 50 49
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.889731 0.062818 -0.000005 1.889727
2 R(2,3) = 1.181136 -0.079414 0.000042 1.181178
3 B(1,2,3) = 27.543383 -0.003171 -0.001284 27.542099
---------------------------------------------------------------------------
Gradient in step direction: -0.0011903372
Hessian in step direction : 1.7156604036
Projected energy change for next step: -0.000000092928520
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 13 3 -92.85908609 -1.24e-06 o 1.17e-04 9.05e-05 7.94e-05 4.79e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H -0.0109383988 1.3072613369 0.0000000000
C -0.4047915468 -0.5409665209 0.0000000000
N 0.3476710890 0.3695178242 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H -0.010936230673 1.307251048921 0.000000000000
C -0.404789378591 -0.540976808878 0.000000000000
N 0.347673257204 0.369507536307 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:13 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.010936230673 1.307251048921 0.000000000000 1.007825032070
C -0.404789378591 -0.540976808878 0.000000000000 12.000000000000
N 0.347673257204 0.369507536307 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 25.61015 B = 1.66137 C = 1.56016 [cm^-1]
Rotational constants: A = 767772.95974 B = 49806.49920 C = 46772.31416 [MHz]
Nuclear repulsion = 24.186083598155871
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.9286834027E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.85906768328458 -9.28591e+01 6.95585e-06
@DF-RHF iter 1: -92.85908618530974 -1.85020e-05 6.64129e-07
@DF-RHF iter 2: -92.85908618552726 -2.17526e-10 2.98102e-07 DIIS
@DF-RHF iter 3: -92.85908618556427 -3.70051e-11 1.07272e-07 DIIS
@DF-RHF iter 4: -92.85908618557313 -8.86757e-12 4.53943e-08 DIIS
@DF-RHF iter 5: -92.85908618557561 -2.47269e-12 1.39335e-08 DIIS
@DF-RHF iter 6: -92.85908618557609 -4.83169e-13 3.76917e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.603455 2Ap -11.324443 3Ap -1.281863
4Ap -0.812954 5Ap -0.559394 1App -0.515084
6Ap -0.491027
Virtual:
7Ap 0.112802 2App 0.168250 8Ap 0.246948
9Ap 0.340907 3App 0.488539 10Ap 0.508549
11Ap 0.591947 12Ap 0.659808 4App 0.760126
13Ap 0.795686 14Ap 1.011030 15Ap 1.110690
16Ap 1.226931 5App 1.612178 17Ap 1.683256
6App 1.747536 18Ap 1.893516 7App 1.989325
19Ap 2.164214 20Ap 2.413802 21Ap 2.551891
8App 2.638665 9App 2.879057 22Ap 2.892195
23Ap 3.194223 24Ap 3.593978 25Ap 4.018665
26Ap 4.361125 27Ap 27.400941 28Ap 35.759638
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.85908618557609
=> Energetics <=
Nuclear Repulsion Energy = 24.1860835981558715
One-Electron Energy = -172.9138975174341226
Two-Electron Energy = 55.8687277337021442
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8590861855761034
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.0113 Y: 1.2244 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1537 Y: -0.3632 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1649 Y: 0.8612 Z: 0.0000 Total: 0.8769
Dipole Moment: (Debye)
X: -0.4192 Y: 2.1890 Z: 0.0000 Total: 2.2287
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:13 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 20.07 seconds = 0.33 minutes
system time = 0.22 seconds = 0.00 minutes
total time = 20 seconds = 0.33 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:13 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.010936230673 1.307251048921 0.000000000000 1.007825032070
C -0.404789378591 -0.540976808878 0.000000000000 12.000000000000
N 0.347673257204 0.369507536307 0.000000000000 14.003074004780
Nuclear repulsion = 24.186083598155871
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.012985994000 -0.005070052773 0.000000000000
2 -0.007589292510 0.009416846563 0.000000000000
3 0.020575286510 -0.004346793790 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:13 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 20.25 seconds = 0.34 minutes
system time = 0.22 seconds = 0.00 minutes
total time = 20 seconds = 0.33 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H -0.0206664809 2.4703464694 0.0000000000
C -0.7649410670 -1.0222980130 0.0000000000
N 0.6570072398 0.6982680477 0.0000000000
-0.0129859940 -0.0050700528 0.0000000000
-0.0075892925 0.0094168466 0.0000000000
0.0205752865 -0.0043467938 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.571066 1.889727
R(2,3) = 2.232103 1.181178
B(1,2,3) = 0.480700 27.542099
Current energy : -92.8590861856
Energy change for the previous step:
Projected : -0.0000000929
Actual : -0.0000000929
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 51.
Steps to be used in Hessian update: 50 49
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.889727 0.063152 -0.000000 1.889726
2 R(2,3) = 1.181178 -0.080383 -0.000000 1.181178
3 B(1,2,3) = 27.542099 -0.003164 0.000012 27.542111
---------------------------------------------------------------------------
Gradient in step direction: 0.0249609130
Hessian in step direction : 0.2238753520
Projected energy change for next step: 0.000000009873543
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 13 4 -92.85908619 -9.29e-08 o 1.82e-07 * 1.40e-07 * 3.25e-07 * 2.28e-07 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.889726 0.063152 0.028353 1.918079
2 R(2,3) = 1.181178 -0.080383 -0.001702 1.179476
3 B(1,2,3) = 27.542111 -0.003164 -1.510341 26.031769
---------------------------------------------------------------------------
@IRC
@IRC **** Point -13 on IRC path is optimized ****
@IRC Final energy: -92.8590861855761
@IRC Arc path distance: 2.5898177301324
@IRC Linear path distance: 1.7123436130053
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H -0.0109363224 1.3072510013 0.0000000000
@IRC C -0.4047893984 -0.5409766959 0.0000000000
@IRC N 0.3476733687 0.3695074710 0.0000000000
@IRC
@IRC
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) = 1.918079 0.063152 0.028353 1.946431
2 R(2,3) = 1.179476 -0.080383 -0.001702 1.177774
3 B(1,2,3) = 26.031769 -0.003164 -1.510341 24.521428
---------------------------------------------------------------------------
Norm of target step-size 0.11960
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.0151132890 1.3322950293 0.0000000000
C -0.3928600031 -0.5709004624 0.0000000000
N 0.3096943621 0.3743872094 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.028530665943 1.342124893460 0.000000000000
C -0.379442626149 -0.561070598210 0.000000000000
N 0.323111739103 0.384217073544 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:13 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.028530665943 1.342124893460 0.000000000000 1.007825032070
C -0.379442626149 -0.561070598210 0.000000000000 12.000000000000
N 0.323111739103 0.384217073544 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 30.59124 B = 1.63673 C = 1.55361 [cm^-1]
Rotational constants: A = 917102.42305 B = 49067.88838 C = 46575.92848 [MHz]
Nuclear repulsion = 24.198125033917179
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.7970103231E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86705054304805 -9.28671e+01 3.35290e-03
@DF-RHF iter 1: -92.86157425304822 5.47629e-03 5.50451e-04
@DF-RHF iter 2: -92.86191088976271 -3.36637e-04 2.69418e-04 DIIS
@DF-RHF iter 3: -92.86201581586600 -1.04926e-04 1.82012e-04 DIIS
@DF-RHF iter 4: -92.86205275351860 -3.69377e-05 5.84346e-05 DIIS
@DF-RHF iter 5: -92.86206050558356 -7.75206e-06 1.59821e-05 DIIS
@DF-RHF iter 6: -92.86206104800476 -5.42421e-07 5.80573e-06 DIIS
@DF-RHF iter 7: -92.86206111599246 -6.79877e-08 1.73576e-06 DIIS
@DF-RHF iter 8: -92.86206112283317 -6.84071e-09 4.87506e-07 DIIS
@DF-RHF iter 9: -92.86206112322658 -3.93413e-10 1.52375e-07 DIIS
@DF-RHF iter 10: -92.86206112326582 -3.92362e-11 2.14194e-08 DIIS
@DF-RHF iter 11: -92.86206112326649 -6.67910e-13 1.92743e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604179 2Ap -11.321103 3Ap -1.277933
4Ap -0.825165 5Ap -0.551311 1App -0.515455
6Ap -0.489822
Virtual:
7Ap 0.118082 2App 0.170009 8Ap 0.249805
9Ap 0.341259 3App 0.491165 10Ap 0.505461
11Ap 0.604844 12Ap 0.659353 4App 0.758890
13Ap 0.810273 14Ap 0.988387 15Ap 1.122687
16Ap 1.224379 5App 1.617838 17Ap 1.697029
6App 1.744104 18Ap 1.919527 7App 2.006779
19Ap 2.106977 20Ap 2.404918 21Ap 2.587302
8App 2.592499 22Ap 2.863742 9App 2.923126
23Ap 3.205758 24Ap 3.647166 25Ap 4.019777
26Ap 4.406527 27Ap 27.399934 28Ap 35.764756
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86206112326649
=> Energetics <=
Nuclear Repulsion Energy = 24.1981250339171794
One-Electron Energy = -172.9504369143524514
Two-Electron Energy = 55.8902507571687650
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8620611232665283
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0258 Y: 1.2571 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1465 Y: -0.3365 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1207 Y: 0.9206 Z: 0.0000 Total: 0.9284
Dipole Moment: (Debye)
X: -0.3069 Y: 2.3398 Z: 0.0000 Total: 2.3598
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:13 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 20.43 seconds = 0.34 minutes
system time = 0.23 seconds = 0.00 minutes
total time = 20 seconds = 0.33 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:13 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.028530665943 1.342124893460 0.000000000000 1.007825032070
C -0.379442626149 -0.561070598210 0.000000000000 12.000000000000
N 0.323111739103 0.384217073544 0.000000000000 14.003074004780
Nuclear repulsion = 24.198125033917179
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.012839092627 -0.001233003447 -0.000000000000
2 -0.007844113096 0.007468394841 -0.000000000000
3 0.020683205724 -0.006235391394 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:14 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 20.60 seconds = 0.34 minutes
system time = 0.23 seconds = 0.00 minutes
total time = 21 seconds = 0.35 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H 0.0539151450 2.5362484848 0.0000000000
C -0.7170426466 -1.0602697718 0.0000000000
N 0.6105926972 0.7260650446 0.0000000000
-0.0128390926 -0.0012330034 -0.0000000000
-0.0078441131 0.0074683948 -0.0000000000
0.0206832057 -0.0062353914 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.678222 1.946431
R(2,3) = 2.225670 1.177774
B(1,2,3) = 0.427980 24.521428
Current energy : -92.8620611233
Energy change for the previous step:
Projected : -0.0027543473
Actual : -0.0029749377
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 52 51
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.946431 0.032104 -0.002763 1.943668
2 R(2,3) = 1.177774 -0.060416 -0.000054 1.177720
3 B(1,2,3) = 24.521428 -0.003441 -0.011745 24.509683
---------------------------------------------------------------------------
Gradient in step direction: 0.0019766584
Hessian in step direction : 0.5027028898
Projected energy change for next step: 0.000017199197602
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 14 1 -92.86206112 -2.97e-03 o 4.68e-03 3.15e-03 5.22e-03 3.02e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.0284432016 1.3402811720 0.0000000000
C -0.3793968660 -0.5601167015 0.0000000000
N 0.3231534433 0.3851068983 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.028404515028 1.339464875750 0.000000000000
C -0.379435552627 -0.560932997702 0.000000000000
N 0.323114756711 0.384290602137 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:14 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.028404515028 1.339464875750 0.000000000000 1.007825032070
C -0.379435552627 -0.560932997702 0.000000000000 12.000000000000
N 0.323114756711 0.384290602137 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 30.68920 B = 1.63777 C = 1.55479 [cm^-1]
Rotational constants: A = 920039.10847 B = 49099.04457 C = 46611.56002 [MHz]
Nuclear repulsion = 24.210826075439140
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.7989161304E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86368846674266 -9.28637e+01 1.46966e-04
@DF-RHF iter 1: -92.86204391099979 1.64456e-03 2.55564e-05
@DF-RHF iter 2: -92.86204413625910 -2.25259e-07 1.79907e-05 DIIS
@DF-RHF iter 3: -92.86204424770440 -1.11445e-07 2.27779e-06 DIIS
@DF-RHF iter 4: -92.86204425215183 -4.44743e-09 8.10980e-07 DIIS
@DF-RHF iter 5: -92.86204425297581 -8.23974e-10 2.71437e-07 DIIS
@DF-RHF iter 6: -92.86204425314409 -1.68285e-10 1.11415e-07 DIIS
@DF-RHF iter 7: -92.86204425317773 -3.36371e-11 3.14031e-08 DIIS
@DF-RHF iter 8: -92.86204425317996 -2.23110e-12 5.46508e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604015 2Ap -11.321187 3Ap -1.278330
4Ap -0.826026 5Ap -0.551509 1App -0.515571
6Ap -0.489901
Virtual:
7Ap 0.118223 2App 0.169942 8Ap 0.250260
9Ap 0.341319 3App 0.491097 10Ap 0.505428
11Ap 0.604670 12Ap 0.659549 4App 0.758866
13Ap 0.809654 14Ap 0.988606 15Ap 1.124307
16Ap 1.224399 5App 1.617855 17Ap 1.696920
6App 1.744053 18Ap 1.919951 7App 2.006939
19Ap 2.108376 20Ap 2.405581 21Ap 2.589372
8App 2.594214 22Ap 2.865920 9App 2.924387
23Ap 3.207841 24Ap 3.652250 25Ap 4.020040
26Ap 4.407190 27Ap 27.399982 28Ap 35.764844
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86204425317996
=> Energetics <=
Nuclear Repulsion Energy = 24.2108260754391402
One-Electron Energy = -172.9726638971640398
Two-Electron Energy = 55.8997935685449292
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8620442531799597
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0257 Y: 1.2546 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1466 Y: -0.3365 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1209 Y: 0.9181 Z: 0.0000 Total: 0.9260
Dipole Moment: (Debye)
X: -0.3073 Y: 2.3336 Z: 0.0000 Total: 2.3537
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:14 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 20.77 seconds = 0.35 minutes
system time = 0.24 seconds = 0.00 minutes
total time = 21 seconds = 0.35 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:14 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.028404515028 1.339464875750 0.000000000000 1.007825032070
C -0.379435552627 -0.560932997702 0.000000000000 12.000000000000
N 0.323114756711 0.384290602137 0.000000000000 14.003074004780
Nuclear repulsion = 24.210826075439140
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.012195131652 -0.003791341688 -0.000000000000
2 -0.007831930799 0.007633426398 0.000000000000
3 0.020027062450 -0.003842084711 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:14 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 20.95 seconds = 0.35 minutes
system time = 0.24 seconds = 0.00 minutes
total time = 21 seconds = 0.35 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H 0.0536767543 2.5312217798 0.0000000000
C -0.7170292795 -1.0600097446 0.0000000000
N 0.6105983997 0.7262039935 0.0000000000
-0.0121951317 -0.0037913417 -0.0000000000
-0.0078319308 0.0076334264 0.0000000000
0.0200270625 -0.0038420847 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.673000 1.943668
R(2,3) = 2.225568 1.177720
B(1,2,3) = 0.427775 24.509683
Current energy : -92.8620442532
Energy change for the previous step:
Projected : 0.0000171992
Actual : 0.0000168701
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 53 52
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.943668 0.051623 -0.000147 1.943522
2 R(2,3) = 1.177720 -0.073022 -0.000078 1.177642
3 B(1,2,3) = 24.509683 -0.003110 -0.002264 24.507419
---------------------------------------------------------------------------
Gradient in step direction: -0.0037713507
Hessian in step direction : 0.5071064822
Projected energy change for next step: -0.000001168234891
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 14 2 -92.86204425 1.69e-05 o 1.89e-04 1.35e-04 2.77e-04 1.83e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.0284175705 1.3393808738 0.0000000000
C -0.3794027550 -0.5608713834 0.0000000000
N 0.3230689036 0.3843129898 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.028426283791 1.339345028743 0.000000000000
C -0.379394041654 -0.560907228524 0.000000000000
N 0.323077616952 0.384277144712 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:14 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.028426283791 1.339345028743 0.000000000000 1.007825032070
C -0.379394041654 -0.560907228524 0.000000000000 12.000000000000
N 0.323077616952 0.384277144712 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 30.69921 B = 1.63798 C = 1.55501 [cm^-1]
Rotational constants: A = 920339.29620 B = 49105.48006 C = 46618.13036 [MHz]
Nuclear repulsion = 24.212646884105581
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.7974942684E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86221358964264 -9.28622e+01 1.17840e-05
@DF-RHF iter 1: -92.86204541825263 1.68171e-04 2.55799e-06
@DF-RHF iter 2: -92.86204542007999 -1.82736e-09 1.90967e-06 DIIS
@DF-RHF iter 3: -92.86204542135195 -1.27196e-09 1.94390e-07 DIIS
@DF-RHF iter 4: -92.86204542138506 -3.31113e-11 7.48223e-08 DIIS
@DF-RHF iter 5: -92.86204542139420 -9.13758e-12 3.66583e-08 DIIS
@DF-RHF iter 6: -92.86204542139741 -3.21165e-12 1.25413e-08 DIIS
@DF-RHF iter 7: -92.86204542139785 -4.40536e-13 2.98160e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604001 2Ap -11.321160 3Ap -1.278380
4Ap -0.826082 5Ap -0.551522 1App -0.515601
6Ap -0.489898
Virtual:
7Ap 0.118253 2App 0.169965 8Ap 0.250281
9Ap 0.341322 3App 0.491096 10Ap 0.505421
11Ap 0.604677 12Ap 0.659569 4App 0.758871
13Ap 0.809643 14Ap 0.988705 15Ap 1.124392
16Ap 1.224432 5App 1.617858 17Ap 1.696918
6App 1.744078 18Ap 1.920029 7App 2.006996
19Ap 2.108432 20Ap 2.405656 21Ap 2.589535
8App 2.594292 22Ap 2.866079 9App 2.924539
23Ap 3.208042 24Ap 3.652565 25Ap 4.020091
26Ap 4.407303 27Ap 27.400014 28Ap 35.764875
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86204542139785
=> Energetics <=
Nuclear Repulsion Energy = 24.2126468841055811
One-Electron Energy = -172.9760955882278495
Two-Electron Energy = 55.9014032827244165
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8620454213978377
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0257 Y: 1.2545 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1465 Y: -0.3363 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.1208 Y: 0.9181 Z: 0.0000 Total: 0.9261
Dipole Moment: (Debye)
X: -0.3069 Y: 2.3337 Z: 0.0000 Total: 2.3538
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:14 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 21.12 seconds = 0.35 minutes
system time = 0.24 seconds = 0.00 minutes
total time = 21 seconds = 0.35 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:14 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.028426283791 1.339345028743 0.000000000000 1.007825032070
C -0.379394041654 -0.560907228524 0.000000000000 12.000000000000
N 0.323077616952 0.384277144712 0.000000000000 14.003074004780
Nuclear repulsion = 24.212646884105588
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.012170729855 -0.003906414611 0.000000000000
2 -0.007736549693 0.007776000745 0.000000000000
3 0.019907279548 -0.003869586134 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:14 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = -0.00 seconds = -0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 21.30 seconds = 0.35 minutes
system time = 0.24 seconds = 0.00 minutes
total time = 21 seconds = 0.35 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H 0.0537178913 2.5309953018 0.0000000000
C -0.7169508352 -1.0599610479 0.0000000000
N 0.6105282157 0.7261785626 0.0000000000
-0.0121707299 -0.0039064146 0.0000000000
-0.0077365497 0.0077760007 0.0000000000
0.0199072795 -0.0038695861 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.672723 1.943522
R(2,3) = 2.225420 1.177642
B(1,2,3) = 0.427735 24.507419
Current energy : -92.8620454214
Energy change for the previous step:
Projected : -0.0000011682
Actual : -0.0000011682
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 54.
Steps to be used in Hessian update: 53 52
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.943522 0.052508 -0.000000 1.943521
2 R(2,3) = 1.177642 -0.072246 0.000002 1.177644
3 B(1,2,3) = 24.507419 -0.003096 -0.000156 24.507263
---------------------------------------------------------------------------
Gradient in step direction: -0.0164764593
Hessian in step direction : 2.1131411706
Projected energy change for next step: -0.000000076229876
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 14 3 -92.86204542 -1.17e-06 o 6.99e-06 5.89e-06 3.72e-06 * 2.67e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.943521 0.052508 0.025431 1.968953
2 R(2,3) = 1.177644 -0.072246 -0.001829 1.175814
3 B(1,2,3) = 24.507263 -0.003096 -1.524770 22.982492
---------------------------------------------------------------------------
@IRC
@IRC **** Point -14 on IRC path is optimized ****
@IRC Final energy: -92.8620454213979
@IRC Arc path distance: 2.7897738442773
@IRC Linear path distance: 1.8271675394634
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H 0.0284272769 1.3393437242 0.0000000000
@IRC C -0.3793941091 -0.5609081223 0.0000000000
@IRC N 0.3230766913 0.3842793430 0.0000000000
@IRC
@IRC
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) = 1.968953 0.052508 0.025431 1.994384
2 R(2,3) = 1.175814 -0.072246 -0.001829 1.173985
3 B(1,2,3) = 22.982492 -0.003096 -1.524770 21.457722
---------------------------------------------------------------------------
Norm of target step-size 0.11009
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.0544953531 1.3614252780 0.0000000000
C -0.3663728406 -0.5880454394 0.0000000000
N 0.2839873466 0.3893351062 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.068003103227 1.370035820474 0.000000000000
C -0.352865090433 -0.579434896916 0.000000000000
N 0.297495096726 0.397945648675 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:14 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.068003103227 1.370035820474 0.000000000000 1.007825032070
C -0.352865090433 -0.579434896916 0.000000000000 12.000000000000
N 0.297495096726 0.397945648675 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 38.24691 B = 1.61540 C = 1.54994 [cm^-1]
Rotational constants: A = 1146613.52452 B = 48428.60646 C = 46466.05647 [MHz]
Nuclear repulsion = 24.232269630827449
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5421146417E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86871887298325 -9.28687e+01 3.44083e-03
@DF-RHF iter 1: -92.86432094116857 4.39793e-03 5.44461e-04
@DF-RHF iter 2: -92.86463517389284 -3.14233e-04 2.55104e-04 DIIS
@DF-RHF iter 3: -92.86472870124774 -9.35274e-05 1.70227e-04 DIIS
@DF-RHF iter 4: -92.86475907780945 -3.03766e-05 5.68163e-05 DIIS
@DF-RHF iter 5: -92.86476619009963 -7.11229e-06 1.67455e-05 DIIS
@DF-RHF iter 6: -92.86476679795690 -6.07857e-07 5.86504e-06 DIIS
@DF-RHF iter 7: -92.86476686784852 -6.98916e-08 1.83456e-06 DIIS
@DF-RHF iter 8: -92.86476687515889 -7.31038e-09 5.17884e-07 DIIS
@DF-RHF iter 9: -92.86476687562126 -4.62364e-10 1.54386e-07 DIIS
@DF-RHF iter 10: -92.86476687566054 -3.92788e-11 1.89702e-08 DIIS
@DF-RHF iter 11: -92.86476687566088 -3.41061e-13 1.70117e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.605139 2Ap -11.317641 3Ap -1.275262
4Ap -0.837014 5Ap -0.544309 1App -0.516340
6Ap -0.488783
Virtual:
7Ap 0.125198 2App 0.171806 8Ap 0.252344
9Ap 0.340836 3App 0.493623 10Ap 0.502652
11Ap 0.616655 12Ap 0.661456 4App 0.757607
13Ap 0.823735 14Ap 0.963142 15Ap 1.138157
16Ap 1.228143 5App 1.623001 17Ap 1.704166
6App 1.740191 18Ap 1.938885 7App 2.028007
19Ap 2.065899 20Ap 2.396856 8App 2.545114
21Ap 2.612076 22Ap 2.847545 9App 2.969305
23Ap 3.212263 24Ap 3.702725 25Ap 4.023796
26Ap 4.474936 27Ap 27.399393 28Ap 35.771746
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86476687566088
=> Energetics <=
Nuclear Repulsion Energy = 24.2322696308274494
One-Electron Energy = -173.0250953670238232
Two-Electron Energy = 55.9280588605354865
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8647668756608766
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0629 Y: 1.2832 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1340 Y: -0.3104 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.0711 Y: 0.9728 Z: 0.0000 Total: 0.9754
Dipole Moment: (Debye)
X: -0.1808 Y: 2.4725 Z: 0.0000 Total: 2.4791
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:15 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 21.47 seconds = 0.36 minutes
system time = 0.25 seconds = 0.00 minutes
total time = 22 seconds = 0.37 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:15 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.068003103227 1.370035820474 0.000000000000 1.007825032070
C -0.352865090433 -0.579434896916 0.000000000000 12.000000000000
N 0.297495096726 0.397945648675 0.000000000000 14.003074004780
Nuclear repulsion = 24.232269630827449
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.011780596291 0.000172719712 -0.000000000000
2 -0.007539890804 0.006216254146 0.000000000000
3 0.019320487094 -0.006388973858 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:15 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 21.65 seconds = 0.36 minutes
system time = 0.25 seconds = 0.00 minutes
total time = 22 seconds = 0.37 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H 0.1285072413 2.5889924929 0.0000000000
C -0.6668183828 -1.0949732670 0.0000000000
N 0.5621842587 0.7520082918 0.0000000000
-0.0117805963 0.0001727197 -0.0000000000
-0.0075398908 0.0062162541 0.0000000000
0.0193204871 -0.0063889739 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.768839 1.994384
R(2,3) = 2.218510 1.173985
B(1,2,3) = 0.374508 21.457722
Current energy : -92.8647668757
Energy change for the previous step:
Projected : -0.0027461494
Actual : -0.0027214543
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 55 54
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.994384 0.019091 -0.002783 1.991601
2 R(2,3) = 1.173985 -0.044358 0.000076 1.174061
3 B(1,2,3) = 21.457722 -0.003313 -0.012301 21.445421
---------------------------------------------------------------------------
Gradient in step direction: 0.0006849979
Hessian in step direction : 0.5814893054
Projected energy change for next step: 0.000011665133106
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 15 1 -92.86476688 -2.72e-03 o 4.76e-03 3.40e-03 5.26e-03 3.04e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.0678781193 1.3681412309 0.0000000000
C -0.3528244326 -0.5785184408 0.0000000000
N 0.2975794227 0.3989237821 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.067821003265 1.367297684938 0.000000000000
C -0.352881548613 -0.579361986686 0.000000000000
N 0.297522306684 0.398080236179 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:15 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.067821003265 1.367297684938 0.000000000000 1.007825032070
C -0.352881548613 -0.579361986686 0.000000000000 12.000000000000
N 0.297522306684 0.398080236179 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 38.37137 B = 1.61622 C = 1.55090 [cm^-1]
Rotational constants: A = 1150344.73395 B = 48453.19944 C = 46494.81056 [MHz]
Nuclear repulsion = 24.243505284917909
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5475136556E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86634635463204 -9.28663e+01 1.62832e-04
@DF-RHF iter 1: -92.86475537261927 1.59098e-03 2.67319e-05
@DF-RHF iter 2: -92.86475561212254 -2.39503e-07 1.89801e-05 DIIS
@DF-RHF iter 3: -92.86475573684618 -1.24724e-07 2.29407e-06 DIIS
@DF-RHF iter 4: -92.86475574115394 -4.30776e-09 7.66571e-07 DIIS
@DF-RHF iter 5: -92.86475574183936 -6.85418e-10 2.41662e-07 DIIS
@DF-RHF iter 6: -92.86475574196376 -1.24402e-10 9.97666e-08 DIIS
@DF-RHF iter 7: -92.86475574199011 -2.63469e-11 3.42572e-08 DIIS
@DF-RHF iter 8: -92.86475574199301 -2.89901e-12 7.38330e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604982 2Ap -11.317783 3Ap -1.275598
4Ap -0.837983 5Ap -0.544482 1App -0.516422
6Ap -0.488883
Virtual:
7Ap 0.125314 2App 0.171685 8Ap 0.252850
9Ap 0.340904 3App 0.493554 10Ap 0.502625
11Ap 0.616480 12Ap 0.661620 4App 0.757563
13Ap 0.823112 14Ap 0.963217 15Ap 1.139677
16Ap 1.228237 5App 1.623019 17Ap 1.704113
6App 1.740075 18Ap 1.939538 7App 2.028118
19Ap 2.066864 20Ap 2.397505 8App 2.546696
21Ap 2.613979 22Ap 2.850001 9App 2.970815
23Ap 3.214579 24Ap 3.707725 25Ap 4.023982
26Ap 4.476222 27Ap 27.399366 28Ap 35.771796
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86475574199301
=> Energetics <=
Nuclear Repulsion Energy = 24.2435052849179087
One-Electron Energy = -173.0442575674191801
Two-Electron Energy = 55.9359965405082420
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8647557419930223
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0627 Y: 1.2806 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1342 Y: -0.3107 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.0715 Y: 0.9700 Z: 0.0000 Total: 0.9726
Dipole Moment: (Debye)
X: -0.1817 Y: 2.4655 Z: 0.0000 Total: 2.4722
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:15 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 21.82 seconds = 0.36 minutes
system time = 0.25 seconds = 0.00 minutes
total time = 22 seconds = 0.37 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:15 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.067821003265 1.367297684938 0.000000000000 1.007825032070
C -0.352881548613 -0.579361986686 0.000000000000 12.000000000000
N 0.297522306684 0.398080236179 0.000000000000 14.003074004780
Nuclear repulsion = 24.243505284917909
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.011233126955 -0.002638042699 -0.000000000000
2 -0.007693906384 0.006108481085 -0.000000000000
3 0.018927033339 -0.003470438386 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:15 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 21.99 seconds = 0.37 minutes
system time = 0.26 seconds = 0.00 minutes
total time = 22 seconds = 0.37 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H 0.1281631222 2.5838181667 0.0000000000
C -0.6668494842 -1.0948354866 0.0000000000
N 0.5622356781 0.7522626253 0.0000000000
-0.0112331270 -0.0026380427 -0.0000000000
-0.0076939064 0.0061084811 -0.0000000000
0.0189270333 -0.0034704384 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.763580 1.991601
R(2,3) = 2.218653 1.174061
B(1,2,3) = 0.374293 21.445421
Current energy : -92.8647557420
Energy change for the previous step:
Projected : 0.0000116651
Actual : 0.0000111337
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 56 55
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.991601 0.040793 -0.000238 1.991363
2 R(2,3) = 1.174061 -0.062581 -0.000105 1.173955
3 B(1,2,3) = 21.445421 -0.002985 -0.002750 21.442671
---------------------------------------------------------------------------
Gradient in step direction: -0.0023540317
Hessian in step direction : 0.4260845262
Projected energy change for next step: -0.000001112130795
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 15 2 -92.86475574 1.11e-05 o 2.70e-04 1.89e-04 4.50e-04 2.86e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.0678307285 1.3671606845 0.0000000000
C -0.3528379270 -0.5792625394 0.0000000000
N 0.2974689599 0.3981177893 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.067838642274 1.367102146812 0.000000000000
C -0.352830013239 -0.579321077040 0.000000000000
N 0.297476873694 0.398059251677 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:15 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.067838642274 1.367102146812 0.000000000000 1.007825032070
C -0.352830013239 -0.579321077040 0.000000000000 12.000000000000
N 0.297476873694 0.398059251677 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 38.38966 B = 1.61653 C = 1.55121 [cm^-1]
Rotational constants: A = 1150893.04074 B = 48462.23594 C = 46504.02693 [MHz]
Nuclear repulsion = 24.246081740925206
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5455698787E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86499779805088 -9.28650e+01 1.61748e-05
@DF-RHF iter 1: -92.86475684439874 2.40954e-04 3.73710e-06
@DF-RHF iter 2: -92.86475684808845 -3.68971e-09 2.84526e-06 DIIS
@DF-RHF iter 3: -92.86475685089404 -2.80559e-09 2.45177e-07 DIIS
@DF-RHF iter 4: -92.86475685094067 -4.66258e-11 8.79310e-08 DIIS
@DF-RHF iter 5: -92.86475685095148 -1.08145e-11 4.02074e-08 DIIS
@DF-RHF iter 6: -92.86475685095515 -3.66640e-12 1.56751e-08 DIIS
@DF-RHF iter 7: -92.86475685095571 -5.68434e-13 3.81415e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604963 2Ap -11.317747 3Ap -1.275668
4Ap -0.838069 5Ap -0.544505 1App -0.516464
6Ap -0.488878
Virtual:
7Ap 0.125357 2App 0.171716 8Ap 0.252884
9Ap 0.340908 3App 0.493550 10Ap 0.502615
11Ap 0.616489 12Ap 0.661645 4App 0.757571
13Ap 0.823089 14Ap 0.963345 15Ap 1.139796
16Ap 1.228310 5App 1.623030 17Ap 1.704100
6App 1.740096 18Ap 1.939654 7App 2.028199
19Ap 2.066943 20Ap 2.397614 8App 2.546815
21Ap 2.614198 22Ap 2.850264 9App 2.971046
23Ap 3.214883 24Ap 3.708161 25Ap 4.024061
26Ap 4.476460 27Ap 27.399411 28Ap 35.771840
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86475685095571
=> Energetics <=
Nuclear Repulsion Energy = 24.2460817409252058
One-Electron Energy = -173.0490873468118878
Two-Electron Energy = 55.9382487549309531
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8647568509557289
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0627 Y: 1.2805 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1341 Y: -0.3104 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.0713 Y: 0.9700 Z: 0.0000 Total: 0.9726
Dipole Moment: (Debye)
X: -0.1813 Y: 2.4655 Z: 0.0000 Total: 2.4722
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:15 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 22.16 seconds = 0.37 minutes
system time = 0.26 seconds = 0.00 minutes
total time = 22 seconds = 0.37 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:15 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.067838642274 1.367102146812 0.000000000000 1.007825032070
C -0.352830013239 -0.579321077040 0.000000000000 12.000000000000
N 0.297476873694 0.398059251677 0.000000000000 14.003074004780
Nuclear repulsion = 24.246081740925206
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.011203905153 -0.002823226068 -0.000000000000
2 -0.007573224081 0.006310029126 -0.000000000000
3 0.018777129233 -0.003486803058 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:15 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 22.34 seconds = 0.37 minutes
system time = 0.26 seconds = 0.00 minutes
total time = 22 seconds = 0.37 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H 0.1281964551 2.5834486532 0.0000000000
C -0.6667520965 -1.0947581786 0.0000000000
N 0.5621498221 0.7522229703 0.0000000000
-0.0112039052 -0.0028232261 -0.0000000000
-0.0075732241 0.0063100291 -0.0000000000
0.0187771292 -0.0034868031 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.763130 1.991363
R(2,3) = 2.218454 1.173955
B(1,2,3) = 0.374245 21.442671
Current energy : -92.8647568510
Energy change for the previous step:
Projected : -0.0000011121
Actual : -0.0000011090
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 57 56
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.991363 0.042234 0.000009 1.991371
2 R(2,3) = 1.173955 -0.061778 0.000010 1.173966
3 B(1,2,3) = 21.442671 -0.002965 -0.000264 21.442406
---------------------------------------------------------------------------
Gradient in step direction: -0.0043882434
Hessian in step direction : 0.6894760988
Projected energy change for next step: -0.000000114378902
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 15 3 -92.86475685 -1.11e-06 o 2.42e-05 1.48e-05 1.98e-05 1.51e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.0678404367 1.3671038047 0.0000000000
C -0.3528320757 -0.5793274363 0.0000000000
N 0.2974771417 0.3980639530 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.067841147091 1.367104130806 0.000000000000
C -0.352831365360 -0.579327110220 0.000000000000
N 0.297477852124 0.398064279048 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:15 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.067841147091 1.367104130806 0.000000000000 1.007825032070
C -0.352831365360 -0.579327110220 0.000000000000 12.000000000000
N 0.297477852124 0.398064279048 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 38.39017 B = 1.61650 C = 1.55118 [cm^-1]
Rotational constants: A = 1150908.35816 B = 48461.44043 C = 46503.31941 [MHz]
Nuclear repulsion = 24.245917868078404
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5457578762E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86474672532700 -9.28647e+01 1.51701e-06
@DF-RHF iter 1: -92.86475696516598 -1.02398e-05 1.96218e-07
@DF-RHF iter 2: -92.86475696518042 -1.44382e-11 1.22311e-07 DIIS
@DF-RHF iter 3: -92.86475696518569 -5.27223e-12 2.44526e-08 DIIS
@DF-RHF iter 4: -92.86475696518622 -5.25802e-13 1.10186e-08 DIIS
@DF-RHF iter 5: -92.86475696518637 -1.56319e-13 3.43326e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.604964 2Ap -11.317752 3Ap -1.275663
4Ap -0.838069 5Ap -0.544503 1App -0.516461
6Ap -0.488879
Virtual:
7Ap 0.125355 2App 0.171712 8Ap 0.252885
9Ap 0.340908 3App 0.493551 10Ap 0.502615
11Ap 0.616489 12Ap 0.661645 4App 0.757569
13Ap 0.823088 14Ap 0.963329 15Ap 1.139798
16Ap 1.228305 5App 1.623029 17Ap 1.704102
6App 1.740093 18Ap 1.939649 7App 2.028195
19Ap 2.066938 20Ap 2.397607 8App 2.546808
21Ap 2.614193 22Ap 2.850256 9App 2.971041
23Ap 3.214872 24Ap 3.708164 25Ap 4.024056
26Ap 4.476458 27Ap 27.399406 28Ap 35.771837
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86475696518637
=> Energetics <=
Nuclear Repulsion Energy = 24.2459178680784042
One-Electron Energy = -173.0487667067808388
Two-Electron Energy = 55.9380918735160435
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8647569651863876
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0627 Y: 1.2805 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1341 Y: -0.3105 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.0713 Y: 0.9700 Z: 0.0000 Total: 0.9726
Dipole Moment: (Debye)
X: -0.1813 Y: 2.4655 Z: 0.0000 Total: 2.4722
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:16 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 22.50 seconds = 0.38 minutes
system time = 0.27 seconds = 0.00 minutes
total time = 23 seconds = 0.38 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:16 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.067841147091 1.367104130806 0.000000000000 1.007825032070
C -0.352831365360 -0.579327110220 0.000000000000 12.000000000000
N 0.297477852124 0.398064279048 0.000000000000 14.003074004780
Nuclear repulsion = 24.245917868078408
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.011202368668 -0.002826582467 0.000000000000
2 -0.007586266757 0.006289127799 0.000000000000
3 0.018788635424 -0.003462545333 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:16 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 22.68 seconds = 0.38 minutes
system time = 0.27 seconds = 0.00 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---
H 0.1282011885 2.5834524024 0.0000000000
C -0.6667546516 -1.0947695797 0.0000000000
N 0.5621516711 0.7522324707 0.0000000000
-0.0112023687 -0.0028265825 0.0000000000
-0.0075862668 0.0062891278 0.0000000000
0.0187886354 -0.0034625453 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.763147 1.991371
R(2,3) = 2.218474 1.173966
B(1,2,3) = 0.374241 21.442406
Current energy : -92.8647569652
Energy change for the previous step:
Projected : -0.0000001144
Actual : -0.0000001142
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 58.
Steps to be used in Hessian update: 57 56
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 1.991371 0.042259 -0.000001 1.991371
2 R(2,3) = 1.173966 -0.061997 -0.000001 1.173965
3 B(1,2,3) = 21.442406 -0.002964 0.000014 21.442420
---------------------------------------------------------------------------
Gradient in step direction: 0.0036737720
Hessian in step direction : 0.6187032025
Projected energy change for next step: 0.000000006117009
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 15 4 -92.86475697 -1.14e-07 o 1.44e-06 * 8.53e-07 * 1.19e-06 * 9.61e-07 * ~
-----------------------------------------------------------------------------------------------------------
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) = 1.991371 0.042259 0.022418 2.013789
2 R(2,3) = 1.173965 -0.061997 -0.001850 1.172115
3 B(1,2,3) = 21.442420 -0.002964 -1.540056 19.902364
---------------------------------------------------------------------------
@IRC
@IRC **** Point -15 on IRC path is optimized ****
@IRC Final energy: -92.8647569651864
@IRC Arc path distance: 2.9897242672745
@IRC Linear path distance: 1.9324569013971
@IRC
@IRC Cartesian Geometry (in Angstrom)
@IRC H 0.0678410493 1.3671039703 0.0000000000
@IRC C -0.3528312315 -0.5793267067 0.0000000000
@IRC N 0.2974778161 0.3980640360 0.0000000000
@IRC
@IRC
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) = 2.013789 0.042259 0.022418 2.036207
2 R(2,3) = 1.172115 -0.061997 -0.001850 1.170265
3 B(1,2,3) = 19.902364 -0.002964 -1.540056 18.362308
---------------------------------------------------------------------------
Norm of target step-size 0.10059
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.0938401840 1.3860940937 0.0000000000
C -0.3387915566 -0.6036216832 0.0000000000
N 0.2574390065 0.4033688891 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.107389778673 1.393428742928 0.000000000000
C -0.325241961932 -0.596287034006 0.000000000000
N 0.270988601128 0.410703538279 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:16 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.107389778673 1.393428742928 0.000000000000 1.007825032070
C -0.325241961932 -0.596287034006 0.000000000000 12.000000000000
N 0.270988601128 0.410703538279 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 50.38719 B = 1.59632 C = 1.54730 [cm^-1]
Rotational constants: A = 1510569.86628 B = 47856.50026 C = 46386.91230 [MHz]
Nuclear repulsion = 24.269285966859652
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.1366333258E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86972244876772 -9.28697e+01 3.54417e-03
@DF-RHF iter 1: -92.86680211050424 2.92034e-03 5.36138e-04
@DF-RHF iter 2: -92.86709371092991 -2.91600e-04 2.37922e-04 DIIS
@DF-RHF iter 3: -92.86717603034805 -8.23194e-05 1.51328e-04 DIIS
@DF-RHF iter 4: -92.86719877564919 -2.27453e-05 5.42289e-05 DIIS
@DF-RHF iter 5: -92.86720480500448 -6.02936e-06 1.72325e-05 DIIS
@DF-RHF iter 6: -92.86720545170533 -6.46701e-07 5.75302e-06 DIIS
@DF-RHF iter 7: -92.86720551972800 -6.80227e-08 1.91354e-06 DIIS
@DF-RHF iter 8: -92.86720552744332 -7.71531e-09 5.19290e-07 DIIS
@DF-RHF iter 9: -92.86720552793612 -4.92804e-10 1.48299e-07 DIIS
@DF-RHF iter 10: -92.86720552797166 -3.55413e-11 1.61040e-08 DIIS
@DF-RHF iter 11: -92.86720552797195 -2.84217e-13 1.51531e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.606331 2Ap -11.314190 3Ap -1.273252
4Ap -0.847559 5Ap -0.538209 1App -0.517436
6Ap -0.487846
Virtual:
7Ap 0.133639 2App 0.173547 8Ap 0.253803
9Ap 0.339454 3App 0.495885 10Ap 0.500641
11Ap 0.624816 12Ap 0.668390 4App 0.756362
13Ap 0.835332 14Ap 0.939832 15Ap 1.153047
16Ap 1.237876 5App 1.628076 17Ap 1.707659
6App 1.735808 18Ap 1.931121 7App 2.051919
19Ap 2.054341 20Ap 2.388949 8App 2.496694
21Ap 2.612924 22Ap 2.857131 9App 3.014566
23Ap 3.215890 24Ap 3.742411 25Ap 4.033990
26Ap 4.571699 27Ap 27.400558 28Ap 35.780956
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86720552797195
=> Energetics <=
Nuclear Repulsion Energy = 24.2692859668596519
One-Electron Energy = -173.1033344549793753
Two-Electron Energy = 55.9668429601477584
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8672055279719615
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0999 Y: 1.3051 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1183 Y: -0.2865 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.0184 Y: 1.0186 Z: 0.0000 Total: 1.0188
Dipole Moment: (Debye)
X: -0.0467 Y: 2.5891 Z: 0.0000 Total: 2.5895
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:16 2016
Module time:
user time = 0.15 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 22.87 seconds = 0.38 minutes
system time = 0.27 seconds = 0.00 minutes
total time = 23 seconds = 0.38 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:16 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.107389778673 1.393428742928 0.000000000000 1.007825032070
C -0.325241961932 -0.596287034006 0.000000000000 12.000000000000
N 0.270988601128 0.410703538279 0.000000000000 14.003074004780
Nuclear repulsion = 24.269285966859652
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.010554224202 0.001536673179 -0.000000000000
2 -0.006987643161 0.005172537972 -0.000000000000
3 0.017541867362 -0.006709211152 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:16 2016
Module time:
user time = 0.18 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 23.05 seconds = 0.38 minutes
system time = 0.27 seconds = 0.00 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---
H 0.2029372712 2.6331987098 0.0000000000
C -0.6146182350 -1.1268191909 0.0000000000
N 0.5120942413 0.7761172092 0.0000000000
-0.0105542242 0.0015366732 -0.0000000000
-0.0069876432 0.0051725380 -0.0000000000
0.0175418674 -0.0067092112 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.847874 2.036207
R(2,3) = 2.211481 1.170265
B(1,2,3) = 0.320483 18.362308
Current energy : -92.8672055280
Energy change for the previous step:
Projected : -0.0022375998
Actual : -0.0024485628
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 59 58
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 2.036207 0.006104 -0.002905 2.033302
2 R(2,3) = 1.170265 -0.026068 0.000188 1.170453
3 B(1,2,3) = 18.362308 -0.003115 -0.013432 18.348877
---------------------------------------------------------------------------
Gradient in step direction: -0.0008004633
Hessian in step direction : 0.6510701646
Projected energy change for next step: 0.000005463410060
@IRC
@IRC Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
@IRC -----------------------------------------------------------------------------------------------------------
@IRC 16 1 -92.86720553 -2.45e-03 o 4.72e-03 3.67e-03 5.49e-03 3.18e-03 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.1072233821 1.3914177477 0.0000000000
C -0.3251895075 -0.5953723889 0.0000000000
N 0.2711025433 0.4117998884 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.107147216688 1.390518063464 0.000000000000
C -0.325265672830 -0.596272073195 0.000000000000
N 0.271026377892 0.410900204089 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:16 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.107147216688 1.390518063464 0.000000000000 1.007825032070
C -0.325265672830 -0.596272073195 0.000000000000 12.000000000000
N 0.271026377892 0.410900204089 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 50.56484 B = 1.59701 C = 1.54811 [cm^-1]
Rotational constants: A = 1515895.87833 B = 47877.00709 C = 46411.18821 [MHz]
Nuclear repulsion = 24.279769677683230
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.1437036905E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86879677581243 -9.28688e+01 1.86230e-04
@DF-RHF iter 1: -92.86720027804517 1.59650e-03 2.91821e-05
@DF-RHF iter 2: -92.86720055510045 -2.77055e-07 2.07367e-05 DIIS
@DF-RHF iter 3: -92.86720070496672 -1.49866e-07 2.42028e-06 DIIS
@DF-RHF iter 4: -92.86720070940230 -4.43558e-09 7.57914e-07 DIIS
@DF-RHF iter 5: -92.86720071001298 -6.10683e-10 2.28196e-07 DIIS
@DF-RHF iter 6: -92.86720071010640 -9.34222e-11 9.11871e-08 DIIS
@DF-RHF iter 7: -92.86720071012559 -1.91847e-11 3.94082e-08 DIIS
@DF-RHF iter 8: -92.86720071012972 -4.13536e-12 1.01173e-08 DIIS
@DF-RHF iter 9: -92.86720071012988 -1.56319e-13 2.22900e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.606176 2Ap -11.314388 3Ap -1.273548
4Ap -0.848675 5Ap -0.538358 1App -0.517496
6Ap -0.487975
Virtual:
7Ap 0.133734 2App 0.173375 8Ap 0.254403
9Ap 0.339530 3App 0.495813 10Ap 0.500610
11Ap 0.624649 12Ap 0.668508 4App 0.756296
13Ap 0.834702 14Ap 0.939811 15Ap 1.154383
16Ap 1.238180 5App 1.628069 17Ap 1.707641
6App 1.735650 18Ap 1.932189 7App 2.052007
19Ap 2.054765 20Ap 2.389627 8App 2.498187
21Ap 2.614578 22Ap 2.860127 9App 3.016444
23Ap 3.218564 24Ap 3.747232 25Ap 4.034156
26Ap 4.574133 27Ap 27.400441 28Ap 35.780984
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86720071012988
=> Energetics <=
Nuclear Repulsion Energy = 24.2797696776832304
One-Electron Energy = -173.1207100519939104
Two-Electron Energy = 55.9737396641807976
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8672007101298931
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0997 Y: 1.3024 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1186 Y: -0.2869 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.0189 Y: 1.0154 Z: 0.0000 Total: 1.0156
Dipole Moment: (Debye)
X: -0.0481 Y: 2.5810 Z: 0.0000 Total: 2.5815
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:16 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 23.23 seconds = 0.39 minutes
system time = 0.27 seconds = 0.00 minutes
total time = 23 seconds = 0.38 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:16 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.107147216688 1.390518063464 0.000000000000 1.007825032070
C -0.325265672830 -0.596272073195 0.000000000000 12.000000000000
N 0.271026377892 0.410900204089 0.000000000000 14.003074004780
Nuclear repulsion = 24.279769677683237
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.010123673545 -0.001622798980 0.000000000000
2 -0.007270266926 0.004797830806 0.000000000000
3 0.017393940470 -0.003175031827 -0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:16 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 23.40 seconds = 0.39 minutes
system time = 0.27 seconds = 0.00 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---
H 0.2024788954 2.6276983228 0.0000000000
C -0.6146630421 -1.1267909190 0.0000000000
N 0.5121656290 0.7764888537 0.0000000000
-0.0101236735 -0.0016227990 0.0000000000
-0.0072702669 0.0047978308 0.0000000000
0.0173939405 -0.0031750318 -0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.842383 2.033302
R(2,3) = 2.211836 1.170453
B(1,2,3) = 0.320248 18.348877
Current energy : -92.8672007101
Energy change for the previous step:
Projected : 0.0000054634
Actual : 0.0000048178
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 60 59
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 2.033302 0.030802 -0.000275 2.033027
2 R(2,3) = 1.170453 -0.050498 -0.000104 1.170349
3 B(1,2,3) = 18.348877 -0.002791 -0.002905 18.345972
---------------------------------------------------------------------------
Gradient in step direction: -0.0020027745
Hessian in step direction : 0.4021777212
Projected energy change for next step: -0.000001055066565
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 16 2 -92.86720071 4.82e-06 o 2.73e-04 1.98e-04 5.20e-04 3.22e-04 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.1071518867 1.3903576815 0.0000000000
C -0.3252206478 -0.5961596175 0.0000000000
N 0.2709766829 0.4109481304 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.107157472387 1.390288859339 0.000000000000
C -0.325215062077 -0.596228439608 0.000000000000
N 0.270982268649 0.410879308292 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:16 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.107157472387 1.390288859339 0.000000000000 1.007825032070
C -0.325215062077 -0.596228439608 0.000000000000 12.000000000000
N 0.270982268649 0.410879308292 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 50.59315 B = 1.59732 C = 1.54843 [cm^-1]
Rotational constants: A = 1516744.58275 B = 47886.29914 C = 46420.71536 [MHz]
Nuclear repulsion = 24.282470195757426
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.1416781346E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86745905517689 -9.28675e+01 1.67373e-05
@DF-RHF iter 1: -92.86720175326803 2.57302e-04 4.08431e-06
@DF-RHF iter 2: -92.86720175752187 -4.25383e-09 3.15481e-06 DIIS
@DF-RHF iter 3: -92.86720176096797 -3.44610e-09 2.43138e-07 DIIS
@DF-RHF iter 4: -92.86720176101217 -4.41958e-11 8.38491e-08 DIIS
@DF-RHF iter 5: -92.86720176102085 -8.68283e-12 3.61427e-08 DIIS
@DF-RHF iter 6: -92.86720176102351 -2.65743e-12 1.48606e-08 DIIS
@DF-RHF iter 7: -92.86720176102419 -6.82121e-13 3.91281e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.606156 2Ap -11.314354 3Ap -1.273621
4Ap -0.848775 5Ap -0.538386 1App -0.517539
6Ap -0.487969
Virtual:
7Ap 0.133780 2App 0.173404 8Ap 0.254446
9Ap 0.339533 3App 0.495808 10Ap 0.500600
11Ap 0.624658 12Ap 0.668532 4App 0.756304
13Ap 0.834673 14Ap 0.939932 15Ap 1.154495
16Ap 1.238293 5App 1.628087 17Ap 1.707622
6App 1.735659 18Ap 1.932311 7App 2.052094
19Ap 2.054847 20Ap 2.389743 8App 2.498313
21Ap 2.614791 22Ap 2.860458 9App 3.016712
23Ap 3.218911 24Ap 3.747659 25Ap 4.034249
26Ap 4.574519 27Ap 27.400487 28Ap 35.781032
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86720176102419
=> Energetics <=
Nuclear Repulsion Energy = 24.2824701957574263
One-Electron Energy = -173.1257439338913287
Two-Electron Energy = 55.9760719771097399
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8672017610241767
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0997 Y: 1.3022 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1184 Y: -0.2867 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.0188 Y: 1.0154 Z: 0.0000 Total: 1.0156
Dipole Moment: (Debye)
X: -0.0477 Y: 2.5810 Z: 0.0000 Total: 2.5814
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:17 2016
Module time:
user time = 0.14 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 23.58 seconds = 0.39 minutes
system time = 0.27 seconds = 0.00 minutes
total time = 24 seconds = 0.40 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:17 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.107157472387 1.390288859339 0.000000000000 1.007825032070
C -0.325215062077 -0.596228439608 0.000000000000 12.000000000000
N 0.270982268649 0.410879308292 0.000000000000 14.003074004780
Nuclear repulsion = 24.282470195757437
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.010100392959 -0.001844105229 0.000000000000
2 -0.007159417231 0.005005448824 -0.000000000000
3 0.017259810190 -0.003161343596 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:17 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 23.75 seconds = 0.40 minutes
system time = 0.27 seconds = 0.00 minutes
total time = 24 seconds = 0.40 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H 0.2024982759 2.6272651898 0.0000000000
C -0.6145674016 -1.1267084635 0.0000000000
N 0.5120822746 0.7764493663 0.0000000000
-0.0101003930 -0.0018441052 0.0000000000
-0.0071594172 0.0050054488 -0.0000000000
0.0172598102 -0.0031613436 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.841863 2.033027
R(2,3) = 2.211639 1.170349
B(1,2,3) = 0.320198 18.345972
Current energy : -92.8672017610
Energy change for the previous step:
Projected : -0.0000010551
Actual : -0.0000010509
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 61 60
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 2.033027 0.032543 0.000016 2.033042
2 R(2,3) = 1.170349 -0.050026 0.000011 1.170361
3 B(1,2,3) = 18.345972 -0.002770 -0.000212 18.345760
---------------------------------------------------------------------------
Gradient in step direction: -0.0032403295
Hessian in step direction : 0.4226388937
Projected energy change for next step: -0.000000119357786
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 16 3 -92.86720176 -1.05e-06 o 2.24e-05 1.31e-05 2.96e-05 2.13e-05 ~
-----------------------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.1071594954 1.3902949910 0.0000000000
C -0.3252174021 -0.5962374007 0.0000000000
N 0.2709825857 0.4108821378 0.0000000000
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.107160295187 1.390297276431 0.000000000000
C -0.325216602378 -0.596235115263 0.000000000000
N 0.270983385456 0.410884423233 0.000000000000
gradient() will perform analytic gradient computation.
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:17 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.107160295187 1.390297276431 0.000000000000 1.007825032070
C -0.325216602378 -0.596235115263 0.000000000000 12.000000000000
N 0.270983385456 0.410884423233 0.000000000000 14.003074004780
Running in cs symmetry.
Rotational constants: A = 50.59347 B = 1.59728 C = 1.54840 [cm^-1]
Rotational constants: A = 1516754.11437 B = 47885.38635 C = 46419.86652 [MHz]
Nuclear repulsion = 24.282260382483877
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 28 28 0 0 0 0
A" 9 9 0 0 0 0
-------------------------------------------------------
Total 37 37 7 7 7 0
-------------------------------------------------------
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.1418670276E-03.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Using orbitals from previous SCF, no projection.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
Ap App
DOCC [ 6, 1 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -92.86718631814475 -9.28672e+01 1.55116e-06
@DF-RHF iter 1: -92.86720188002008 -1.55619e-05 2.62010e-07
@DF-RHF iter 2: -92.86720188004139 -2.13163e-11 1.84553e-07 DIIS
@DF-RHF iter 3: -92.86720188005302 -1.16245e-11 2.40213e-08 DIIS
@DF-RHF iter 4: -92.86720188005333 -3.12639e-13 1.08557e-08 DIIS
@DF-RHF iter 5: -92.86720188005356 -2.27374e-13 3.59930e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ap -15.606158 2Ap -11.314358 3Ap -1.273615
4Ap -0.848773 5Ap -0.538383 1App -0.517535
6Ap -0.487970
Virtual:
7Ap 0.133777 2App 0.173400 8Ap 0.254445
9Ap 0.339533 3App 0.495808 10Ap 0.500601
11Ap 0.624657 12Ap 0.668532 4App 0.756302
13Ap 0.834673 14Ap 0.939917 15Ap 1.154494
16Ap 1.238285 5App 1.628086 17Ap 1.707624
6App 1.735657 18Ap 1.932301 7App 2.052089
19Ap 2.054842 20Ap 2.389734 8App 2.498302
21Ap 2.614778 22Ap 2.860446 9App 3.016702
23Ap 3.218892 24Ap 3.747649 25Ap 4.034242
26Ap 4.574509 27Ap 27.400482 28Ap 35.781028
Final Occupation by Irrep:
Ap App
DOCC [ 6, 1 ]
Energy converged.
@DF-RHF Final Energy: -92.86720188005356
=> Energetics <=
Nuclear Repulsion Energy = 24.2822603824838765
One-Electron Energy = -173.1253401814992685
Two-Electron Energy = 55.9758779189618210
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -92.8672018800535568
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0997 Y: 1.3022 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -0.1184 Y: -0.2867 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.0188 Y: 1.0154 Z: 0.0000 Total: 1.0156
Dipole Moment: (Debye)
X: -0.0477 Y: 2.5810 Z: 0.0000 Total: 2.5814
Saving occupied orbitals to File 180.
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:17 2016
Module time:
user time = 0.13 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 23.92 seconds = 0.40 minutes
system time = 0.28 seconds = 0.00 minutes
total time = 24 seconds = 0.40 minutes
*** tstart() called on node2723.swalot.os
*** at Tue Mar 1 12:49:17 2016
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.107160295187 1.390297276431 0.000000000000 1.007825032070
C -0.325216602378 -0.596235115263 0.000000000000 12.000000000000
N 0.270983385456 0.410884423233 0.000000000000 14.003074004780
Nuclear repulsion = 24.282260382483877
==> Basis Set <==
Basis Set: DZP
Number of shells: 17
Number of basis function: 37
Number of Cartesian functions: 37
Spherical Harmonics?: false
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): 183
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 56
Number of basis function: 202
Number of Cartesian functions: 202
Spherical Harmonics?: false
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.010099933007 -0.001840745820 -0.000000000000
2 -0.007173069905 0.004980566106 0.000000000000
3 0.017273002912 -0.003139820286 0.000000000000
*** tstop() called on node2723.swalot.os at Tue Mar 1 12:49:17 2016
Module time:
user time = 0.17 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 24.09 seconds = 0.40 minutes
system time = 0.28 seconds = 0.00 minutes
total time = 24 seconds = 0.40 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H 0.2025036102 2.6272810958 0.0000000000
C -0.6145703124 -1.1267210787 0.0000000000
N 0.5120843851 0.7764590322 0.0000000000
-0.0100999330 -0.0018407458 -0.0000000000
-0.0071730699 0.0049805661 0.0000000000
0.0172730029 -0.0031398203 0.0000000000
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 3.841893 2.033042
R(2,3) = 2.211661 1.170361
B(1,2,3) = 0.320194 18.345760
Current energy : -92.8672018801
Energy change for the previous step:
Projected : -0.0000001194
Actual : -0.0000001190
Performing Bofill update.
Previous computed or guess Hessian on step 1.
Denominators (dg)(dq) or (dq)(dq) are very small.
Skipping Hessian update for step 62.
Steps to be used in Hessian update: 61 60
Determining lagrangian multiplier for constrained minimization.
Lagrangian multiplier is converged.
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) = 2.033042 0.032515 -0.000001 2.033041
2 R(2,3) = 1.170361 -0.050234 -0.000001 1.170360
3 B(1,2,3) = 18.345760 -0.002771 0.000015 18.345775
---------------------------------------------------------------------------
Gradient in step direction: 0.0030421095
Hessian in step direction : 0.4321774155
Projected energy change for next step: 0.000000008368525
Point Sphere Step Energy DE MAX Force RMS Force MAX Disp RMS Disp
-----------------------------------------------------------------------------------------------------------
@IRC 16 4 -92.86720188 -1.19e-07 o 1.70e-06 * 9.95e-07 * 2.22e-06 * 1.59e-06 * ~
-----------------------------------------------------------------------------------------------------------
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) = 2.033041 0.032515 0.019250 2.052291
2 R(2,3) = 1.170360 -0.050234 -0.001757 1.168603
3 B(1,2,3) = 18.345775 -0.002771 -1.556588 16.789187
----------------
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