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bgobbi/b3lypd2.dat

Created August 14, 2017 23:08
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b3lyp-d2 and m06 failed opt
Raw
b3lypd2.dat
optMethod = 'B3LYP-D2'
optBasis = '6-31g*'
finalMethod = 'mp2'
finalBasis = 'aug-cc-pv[dt]z'
import time
t1 = time.time()
def saveFile(name, string):
f=open(name,'w')
f.write(string)
f.close()
molecule rec1_pid15624 {
0 1
C -4.165000 -7.248000 -23.474001
C -1.554000 -7.924000 -24.099001
C -2.084000 -11.902000 -24.750999
C 0.298000 -12.262000 -24.895000
C -3.523000 -12.049000 -25.172001
C -1.610000 -6.023000 -20.294001
C -3.601000 -4.617000 -20.027000
N 0.229000 -10.282000 -20.840000
O 0.012000 -9.303000 -20.004000
C -0.788000 -8.390000 -20.474001
C -1.165000 -8.793000 -21.792000
C -0.457000 -10.064000 -21.955999
C -0.588000 -10.906000 -23.152000
C -2.043000 -8.143000 -22.813000
N -1.276000 -7.284000 -19.733000
C -3.356000 -7.825000 -22.506001
C -3.672000 -7.009000 -24.750000
C -2.358000 -7.343000 -25.073999
C -1.871000 -11.125000 -23.632000
C -0.992000 -12.469000 -25.393999
C 0.500000 -11.483000 -23.768000
O 1.755000 -11.321000 -23.219999
O -1.132000 -13.175000 -26.555000
O -4.493000 -6.441000 -25.698000
C -4.084000 -6.443000 -27.018999
C -2.317000 -5.067000 -19.391001
O -1.132000 -5.684000 -21.379000
C -2.421000 -3.705000 -19.997999
C -6.225000 -12.085000 -25.705000
N -5.483000 -11.018000 -26.054001
C -4.162000 -10.956000 -25.757000
C -5.657000 -13.191000 -25.009001
C -4.316000 -13.155000 -24.698999
C -3.740000 -14.247000 -23.993000
C -4.532000 -15.347000 -23.635000
C -5.895000 -15.384000 -23.957001
C -6.469000 -14.316000 -24.636000
H -5.194300 -6.989300 -23.234100
H -0.523800 -8.171100 -24.352400
H 1.149100 -12.714500 -25.398300
H -3.903700 -5.024900 -20.985701
H -4.436000 -4.390200 -19.372400
H -1.236900 -7.357400 -18.722300
H -3.763800 -8.018400 -21.515900
H -1.918300 -7.168600 -26.050600
H -2.733500 -10.726800 -23.098301
H 1.676700 -10.945700 -22.316999
H -2.083800 -13.262400 -26.765301
H -4.913200 -6.079800 -27.635401
H -3.245900 -5.757900 -27.187500
H -3.842500 -7.449300 -27.380301
H -2.270400 -5.192100 -18.320200
H -1.935900 -3.468800 -20.938900
H -2.452900 -2.856100 -19.321699
H -7.276000 -12.058000 -25.976801
H -3.640000 -10.047900 -26.037701
H -2.684000 -14.269600 -23.732700
H -4.081900 -16.183599 -23.101700
H -6.499200 -16.243401 -23.672701
H -7.528500 -14.337000 -24.884899
no_com
no_reorient
}
memory 8 Gb
set basis $optBasis
set scf guess read
set opt_coordinates cartesian
set optking dynamic_level 1
set GEOM_MAXITER 200
optE, optWfn = optimize(optMethod, return_wfn=True)
t2 = time.time()
set basis $finalBasis
finalE = energy(cbs, scf_wfn='scf', corl_wfn='mp2', corl_basis=finalBasis, crol_schemme=corl_xtpl_helgaker_2)
t3 = time.time()
saveFile('psi4.wall.time.log', 'OptTime = %d\nSPTime = %d\nTotalTime = %d\n' %(t2-t1,t3-t2,t3-t1))
saveFile('psi4.optimized.geometry.log', optWfn.molecule().save_string_xyz_file())
saveFile('psi4.optimized.energy.log', str(optE))
saveFile('psi4.opt.energy.type.log', optMethod+'/'+optBasis)
saveFile('psi4.final.energy.log', str(finalE))
saveFile('psi4.final.energy.type.log', finalMethod+'/'+finalBasis)
Raw
b3lypd2.out
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.2a1.dev375
Git: Rev {keep-records} 6de7c17
R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. in press (2017).
(doi: 10.1021/acs.jctc.7b00174)
-----------------------------------------------------------------------
Psi4 started on: Monday, 14 August 2017 01:49PM
Process ID: 2580
PSIDATADIR: /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4
Memory: 500.0 MiB
Threads: 2
==> Input File <==
--------------------------------------------------------------------------
optMethod = 'B3LYP-D2'
optBasis = '6-31g*'
finalMethod = 'mp2'
finalBasis = 'aug-cc-pv[dt]z'
import time
t1 = time.time()
def saveFile(name, string):
f=open(name,'w')
f.write(string)
f.close()
molecule rec1_pid15624 {
0 1
C -4.165000 -7.248000 -23.474001
C -1.554000 -7.924000 -24.099001
C -2.084000 -11.902000 -24.750999
C 0.298000 -12.262000 -24.895000
C -3.523000 -12.049000 -25.172001
C -1.610000 -6.023000 -20.294001
C -3.601000 -4.617000 -20.027000
N 0.229000 -10.282000 -20.840000
O 0.012000 -9.303000 -20.004000
C -0.788000 -8.390000 -20.474001
C -1.165000 -8.793000 -21.792000
C -0.457000 -10.064000 -21.955999
C -0.588000 -10.906000 -23.152000
C -2.043000 -8.143000 -22.813000
N -1.276000 -7.284000 -19.733000
C -3.356000 -7.825000 -22.506001
C -3.672000 -7.009000 -24.750000
C -2.358000 -7.343000 -25.073999
C -1.871000 -11.125000 -23.632000
C -0.992000 -12.469000 -25.393999
C 0.500000 -11.483000 -23.768000
O 1.755000 -11.321000 -23.219999
O -1.132000 -13.175000 -26.555000
O -4.493000 -6.441000 -25.698000
C -4.084000 -6.443000 -27.018999
C -2.317000 -5.067000 -19.391001
O -1.132000 -5.684000 -21.379000
C -2.421000 -3.705000 -19.997999
C -6.225000 -12.085000 -25.705000
N -5.483000 -11.018000 -26.054001
C -4.162000 -10.956000 -25.757000
C -5.657000 -13.191000 -25.009001
C -4.316000 -13.155000 -24.698999
C -3.740000 -14.247000 -23.993000
C -4.532000 -15.347000 -23.635000
C -5.895000 -15.384000 -23.957001
C -6.469000 -14.316000 -24.636000
H -5.194300 -6.989300 -23.234100
H -0.523800 -8.171100 -24.352400
H 1.149100 -12.714500 -25.398300
H -3.903700 -5.024900 -20.985701
H -4.436000 -4.390200 -19.372400
H -1.236900 -7.357400 -18.722300
H -3.763800 -8.018400 -21.515900
H -1.918300 -7.168600 -26.050600
H -2.733500 -10.726800 -23.098301
H 1.676700 -10.945700 -22.316999
H -2.083800 -13.262400 -26.765301
H -4.913200 -6.079800 -27.635401
H -3.245900 -5.757900 -27.187500
H -3.842500 -7.449300 -27.380301
H -2.270400 -5.192100 -18.320200
H -1.935900 -3.468800 -20.938900
H -2.452900 -2.856100 -19.321699
H -7.276000 -12.058000 -25.976801
H -3.640000 -10.047900 -26.037701
H -2.684000 -14.269600 -23.732700
H -4.081900 -16.183599 -23.101700
H -6.499200 -16.243401 -23.672701
H -7.528500 -14.337000 -24.884899
no_com
no_reorient
}
memory 8 Gb
set basis $optBasis
set scf guess read
set opt_coordinates cartesian
set optking dynamic_level 1
set GEOM_MAXITER 200
optE, optWfn = optimize(optMethod, return_wfn=True)
t2 = time.time()
set basis $finalBasis
finalE = energy(cbs, scf_wfn='scf', corl_wfn='mp2', corl_basis=finalBasis, crol_schemme=corl_xtpl_helgaker_2)
t3 = time.time()
saveFile('psi4.wall.time.log', 'OptTime = %d\nSPTime = %d\nTotalTime = %d\n' %(t2-t1,t3-t2,t3-t1))
saveFile('psi4.optimized.geometry.log', optWfn.molecule().save_string_xyz_file())
saveFile('psi4.optimized.energy.log', str(optE))
saveFile('psi4.opt.energy.type.log', optMethod+'/'+optBasis)
saveFile('psi4.final.energy.log', str(finalE))
saveFile('psi4.final.energy.type.log', finalMethod+'/'+finalBasis)
--------------------------------------------------------------------------
Memory set to 7.451 GiB by Python driver.
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1254.gene.com
*** at Mon Aug 14 13:49:31 2017
=> Loading Basis Set <=
Name: 6-31G*
Role: ORBITAL
Keyword: BASIS
atoms 1-7, 10-14, 16-21, 25-26, 28-29, 31-37 entry C line 103 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
atoms 8, 15, 30 entry N line 120 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
atoms 9, 22-24, 27 entry O line 137 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
atoms 38-60 entry H line 36 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RKS Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -4.165000000000 -7.248000000000 -23.474001000000 12.000000000000
C -1.554000000000 -7.924000000000 -24.099001000000 12.000000000000
C -2.084000000000 -11.902000000000 -24.750999000000 12.000000000000
C 0.298000000000 -12.262000000000 -24.895000000000 12.000000000000
C -3.523000000000 -12.049000000000 -25.172001000000 12.000000000000
C -1.610000000000 -6.023000000000 -20.294001000000 12.000000000000
C -3.601000000000 -4.617000000000 -20.027000000000 12.000000000000
N 0.229000000000 -10.282000000000 -20.840000000000 14.003074004780
O 0.012000000000 -9.303000000000 -20.004000000000 15.994914619560
C -0.788000000000 -8.390000000000 -20.474001000000 12.000000000000
C -1.165000000000 -8.793000000000 -21.792000000000 12.000000000000
C -0.457000000000 -10.064000000000 -21.955999000000 12.000000000000
C -0.588000000000 -10.906000000000 -23.152000000000 12.000000000000
C -2.043000000000 -8.143000000000 -22.813000000000 12.000000000000
N -1.276000000000 -7.284000000000 -19.733000000000 14.003074004780
C -3.356000000000 -7.825000000000 -22.506001000000 12.000000000000
C -3.672000000000 -7.009000000000 -24.750000000000 12.000000000000
C -2.358000000000 -7.343000000000 -25.073999000000 12.000000000000
C -1.871000000000 -11.125000000000 -23.632000000000 12.000000000000
C -0.992000000000 -12.469000000000 -25.393999000000 12.000000000000
C 0.500000000000 -11.483000000000 -23.768000000000 12.000000000000
O 1.755000000000 -11.321000000000 -23.219999000000 15.994914619560
O -1.132000000000 -13.175000000000 -26.555000000000 15.994914619560
O -4.493000000000 -6.441000000000 -25.698000000000 15.994914619560
C -4.084000000000 -6.443000000000 -27.018999000000 12.000000000000
C -2.317000000000 -5.067000000000 -19.391001000000 12.000000000000
O -1.132000000000 -5.684000000000 -21.379000000000 15.994914619560
C -2.421000000000 -3.705000000000 -19.997999000000 12.000000000000
C -6.225000000000 -12.085000000000 -25.705000000000 12.000000000000
N -5.483000000000 -11.018000000000 -26.054001000000 14.003074004780
C -4.162000000000 -10.956000000000 -25.757000000000 12.000000000000
C -5.657000000000 -13.191000000000 -25.009001000000 12.000000000000
C -4.316000000000 -13.155000000000 -24.698999000000 12.000000000000
C -3.740000000000 -14.247000000000 -23.993000000000 12.000000000000
C -4.532000000000 -15.347000000000 -23.635000000000 12.000000000000
C -5.895000000000 -15.384000000000 -23.957001000000 12.000000000000
C -6.469000000000 -14.316000000000 -24.636000000000 12.000000000000
H -5.194300000000 -6.989300000000 -23.234100000000 1.007825032070
H -0.523800000000 -8.171100000000 -24.352400000000 1.007825032070
H 1.149100000000 -12.714500000000 -25.398300000000 1.007825032070
H -3.903700000000 -5.024900000000 -20.985701000000 1.007825032070
H -4.436000000000 -4.390200000000 -19.372400000000 1.007825032070
H -1.236900000000 -7.357400000000 -18.722300000000 1.007825032070
H -3.763800000000 -8.018400000000 -21.515900000000 1.007825032070
H -1.918300000000 -7.168600000000 -26.050600000000 1.007825032070
H -2.733500000000 -10.726800000000 -23.098301000000 1.007825032070
H 1.676700000000 -10.945700000000 -22.316999000000 1.007825032070
H -2.083800000000 -13.262400000000 -26.765301000000 1.007825032070
H -4.913200000000 -6.079800000000 -27.635401000000 1.007825032070
H -3.245900000000 -5.757900000000 -27.187500000000 1.007825032070
H -3.842500000000 -7.449300000000 -27.380301000000 1.007825032070
H -2.270400000000 -5.192100000000 -18.320200000000 1.007825032070
H -1.935900000000 -3.468800000000 -20.938900000000 1.007825032070
H -2.452900000000 -2.856100000000 -19.321699000000 1.007825032070
H -7.276000000000 -12.058000000000 -25.976801000000 1.007825032070
H -3.640000000000 -10.047900000000 -26.037701000000 1.007825032070
H -2.684000000000 -14.269600000000 -23.732700000000 1.007825032070
H -4.081900000000 -16.183599000000 -23.101700000000 1.007825032070
H -6.499200000000 -16.243401000000 -23.672701000000 1.007825032070
H -7.528500000000 -14.337000000000 -24.884899000000 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00323 B = 0.00005 C = 0.00005 [cm^-1]
Rotational constants: A = 96.74605 B = 1.55114 C = 1.54506 [MHz]
Nuclear repulsion = 3912.892468422009642
Charge = 0
Multiplicity = 1
Electrons = 258
Nalpha = 129
Nbeta = 129
==> 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: 6-31G*
Blend: 6-31G*
Number of shells: 268
Number of basis function: 601
Number of Cartesian functions: 601
Spherical Harmonics?: false
Max angular momentum: 2
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1334295
Total Blocks = 11210
Max Points = 200
Max Functions = 379
=> -D2: Empirical Dispersion <=
Grimme's -D2 Dispersion Correction
Grimme, S. (2006), J. Comp. Chem., 27: 1787-1799
S6 = 1.050000E+00
A6 = 2.000000E+01
=> Loading Basis Set <=
Name: (6-31G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-7, 10-14, 16-21, 25-26, 28-29, 31-37 entry C line 121 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 8, 15, 30 entry N line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 9, 22-24, 27 entry O line 221 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 38-60 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
Unable to find file 180, defaulting to SAD guess.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 601 601 0 0 0 0
-------------------------------------------------------
Total 601 601 129 129 129 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-31G* AUX)
Blend: CC-PVDZ-JKFIT
Number of shells: 1095
Number of basis function: 3572
Number of Cartesian functions: 3572
Spherical Harmonics?: false
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 3.0839961424E-04.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -1669.70961519702428 -1.66971e+03 1.07140e+00
@DF-RKS iter 1: 14693.15550029542283 1.63629e+04 6.91537e+00
@DF-RKS iter 2: 48174.26961980361375 3.34811e+04 4.81976e+00 DIIS
@DF-RKS iter 3: 23910.44077531222501 -2.42638e+04 4.96630e+00 DIIS
@DF-RKS iter 4: 20144.10723660591248 -3.76633e+03 8.18582e+00 DIIS
@DF-RKS iter 5: -861.20992505124389 -2.10053e+04 9.40706e+00 DIIS
@DF-RKS iter 6: 12605.64102880593055 1.34669e+04 1.26151e+01 DIIS
@DF-RKS iter 7: 20206.84790718945442 7.60121e+03 9.53348e+00 DIIS
@DF-RKS iter 8: 20226.78193386677594 1.99340e+01 9.48975e+00 DIIS
@DF-RKS iter 9: 18172.67812150174359 -2.05410e+03 1.09742e+01 DIIS
@DF-RKS iter 10: 10728.91403501276727 -7.44376e+03 1.15274e+01 DIIS
@DF-RKS iter 11: 10079.29007116914545 -6.49624e+02 9.96599e+00 DIIS
@DF-RKS iter 12: 3854.33634867336514 -6.22495e+03 9.61529e+00 DIIS
@DF-RKS iter 13: 9600.53485805267701 5.74620e+03 9.02793e+00 DIIS
@DF-RKS iter 14: 12297.90459851372543 2.69737e+03 7.41949e+00 DIIS
@DF-RKS iter 15: 1262.30326121351641 -1.10356e+04 1.31876e+01 DIIS
@DF-RKS iter 16: 34.24424353297098 -1.22806e+03 1.14265e+01 DIIS
@DF-RKS iter 17: 6925.60104329105616 6.89136e+03 1.40655e+01 DIIS
@DF-RKS iter 18: 8479.91015694824091 1.55431e+03 1.30919e+01 DIIS
@DF-RKS iter 19: 15186.08453759436452 6.70617e+03 1.14875e+01 DIIS
@DF-RKS iter 20: -5014.52428349323691 -2.02006e+04 6.82332e+00 DIIS
@DF-RKS iter 21: 11615.50418583329702 1.66300e+04 1.41969e+01 DIIS
@DF-RKS iter 22: 17307.47572786328601 5.69197e+03 1.01864e+01 DIIS
@DF-RKS iter 23: 18857.04953956995814 1.54957e+03 9.75315e+00 DIIS
@DF-RKS iter 24: 17700.86971575934149 -1.15618e+03 9.95606e+00 DIIS
@DF-RKS iter 25: 19074.09040701297999 1.37322e+03 9.85462e+00 DIIS
@DF-RKS iter 26: 17638.26745517345262 -1.43582e+03 1.00119e+01 DIIS
@DF-RKS iter 27: 19068.69496348599932 1.43043e+03 9.87661e+00 DIIS
@DF-RKS iter 28: 17353.86423583791475 -1.71483e+03 1.00632e+01 DIIS
@DF-RKS iter 29: 19094.37961481984894 1.74052e+03 9.82504e+00 DIIS
@DF-RKS iter 30: 17346.70747114929327 -1.74767e+03 1.00777e+01 DIIS
@DF-RKS iter 31: 19100.32752829995297 1.75362e+03 9.81114e+00 DIIS
@DF-RKS iter 32: 17355.99520666122407 -1.74433e+03 1.00653e+01 DIIS
@DF-RKS iter 33: 19098.24380639396259 1.74225e+03 9.81559e+00 DIIS
@DF-RKS iter 34: 17351.83625639072125 -1.74641e+03 1.00705e+01 DIIS
@DF-RKS iter 35: 19099.07984707634387 1.74724e+03 9.81412e+00 DIIS
@DF-RKS iter 36: 17352.39088433408324 -1.74669e+03 1.00700e+01 DIIS
@DF-RKS iter 37: 19099.08488849995774 1.74669e+03 9.79772e+00 DIIS
@DF-RKS iter 38: 17352.58747620975191 -1.74650e+03 1.00697e+01 DIIS
@DF-RKS iter 39: 19099.01297180158872 1.74643e+03 9.81419e+00 DIIS
@DF-RKS iter 40: 17352.43150772583613 -1.74658e+03 1.00531e+01 DIIS
@DF-RKS iter 41: 19099.04820958509663 1.74662e+03 9.81412e+00 DIIS
@DF-RKS iter 42: 17352.47725553333294 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 43: 19099.04149588907967 1.74656e+03 9.79782e+00 DIIS
@DF-RKS iter 44: 17352.47479756122993 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 45: 19099.04051963923121 1.74657e+03 9.79782e+00 DIIS
@DF-RKS iter 46: 17352.47058865422150 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 47: 19099.04174498888096 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 48: 17352.47273757471703 -1.74657e+03 1.00531e+01 DIIS
@DF-RKS iter 49: 19099.04131629161202 1.74657e+03 9.79782e+00 DIIS
@DF-RKS iter 50: 17352.47226864936238 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 51: 19099.04136565398221 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 52: 17352.47222878804314 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 53: 19099.04139327308440 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 54: 17352.47230057933848 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 55: 19099.04137532650202 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 56: 17352.47227330886381 -1.74657e+03 1.00531e+01 DIIS
@DF-RKS iter 57: 19099.04138010769384 1.74657e+03 9.79782e+00 DIIS
@DF-RKS iter 58: 17352.47227713774919 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 59: 19099.04138005624191 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 60: 17352.47227857772668 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 61: 19099.04137953012469 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 62: 17352.47227750455204 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 63: 19099.04137976497077 1.74657e+03 9.79782e+00 DIIS
@DF-RKS iter 64: 17352.47227780851608 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 65: 19099.04137972065655 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 66: 17352.47227779728200 -1.74657e+03 1.00531e+01 DIIS
@DF-RKS iter 67: 19099.04137971356613 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 68: 17352.47227776643194 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 69: 19099.04137972259923 1.74657e+03 9.79782e+00 DIIS
@DF-RKS iter 70: 17352.47227778598972 -1.74657e+03 1.00531e+01 DIIS
@DF-RKS iter 71: 19099.04137971649834 1.74657e+03 9.79782e+00 DIIS
@DF-RKS iter 72: 17352.47227777698208 -1.74657e+03 1.00531e+01 DIIS
@DF-RKS iter 73: 19099.04137971929595 1.74657e+03 9.79782e+00 DIIS
@DF-RKS iter 74: 17352.47227778085653 -1.74657e+03 1.00531e+01 DIIS
@DF-RKS iter 75: 19099.04137971744422 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 76: 17352.47227778116940 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 77: 19099.04137971851378 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 78: 17352.47227777494481 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 79: 19099.04137972025637 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 80: 17352.47227778236993 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 81: 19099.04137971827367 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 82: 17352.47227778341039 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 83: 19099.04137971502132 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 84: 17352.47227777526132 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 85: 19099.04137972024546 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 86: 17352.47227777762964 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 87: 19099.04137971967066 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 88: 17352.47227777908847 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 89: 19099.04137971923410 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 90: 17352.47227778126762 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 91: 19099.04137971874661 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 92: 17352.47227777496664 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 93: 19099.04137972217359 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 94: 17352.47227777834269 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 95: 19099.04137971984892 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 96: 17352.47227777728403 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 97: 19099.04137971896125 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 98: 17352.47227778198067 -1.74657e+03 1.00698e+01 DIIS
@DF-RKS iter 99: 19099.04137971832824 1.74657e+03 9.81414e+00 DIIS
@DF-RKS iter 100: 17352.47227777618536 -1.74657e+03 1.00698e+01 DIIS
==> Post-Iterations <==
Failed to converge.
Iterations did not converge.
Traceback (most recent call last):
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/bin/psi4", line 260, in <module>
exec(content)
File "<string>", line 103, in <module>
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/driver.py", line 1054, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/driver.py", line 606, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/procrouting/proc.py", line 3029, in run_dft_gradient
wfn = run_scf_gradient(name, **kwargs)
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/procrouting/proc.py", line 1980, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/procrouting/proc.py", line 1964, in run_scf
scf_wfn = scf_helper(name, **kwargs)
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/procrouting/proc.py", line 1352, in scf_helper
e_scf = scf_wfn.compute_energy()
RuntimeError:
Fatal Error: Iterations did not converge.
Error occurred in file: /gne/research/apps/psi4/src/1.1/psi4/psi4/src/psi4/libpsi4util/process.cc on line: 175
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, char const*, int)
psi::die_if_not_converged()
psi::scf::HF::finalize_E()
void pybind11::cpp_function::initialize<pybind11::cpp_function::initialize<double, psi::Wavefunction, , pybind11::name, pybind11::is_method, pybind11::sibling, char [41]>(double (psi::Wavefunction::*)(), pybind11::name const&, pybind11::is_method const&, pybind11::sibling const&, char const (&) [41])::{lambda(psi::Wavefunction*)#1}, double, psi::Wavefunction*, pybind11::name, pybind11::is_method, pybind11::sibling, char [41]>(pybind11::cpp_function::initialize<double, psi::Wavefunction, , pybind11::name, pybind11::is_method, pybind11::sibling, char [41]>(double (psi::Wavefunction::*)(), pybind11::name const&, pybind11::is_method const&, pybind11::sibling const&, char const (&) [41])::{lambda(psi::Wavefunction*)#1}&&, double (*)(psi::Wavefunction*), pybind11::name const&, pybind11::is_method const&, pybind11::sibling const&, char const (&) [41])::{lambda(pybind11::detail::function_record*, pybind11::handle, pybind11::detail::function_record*, pybind11::detail::function_record*)#3}::_FUN(pybind11::detail::function_record, pybind11::detail::function_record*, pybind11::detail::function_record*, pybind11::detail::function_record*)
pybind11::cpp_function::dispatcher(_object*, _object*, _object*)
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
Raw
m06.out
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.2a1.dev375
Git: Rev {keep-records} 6de7c17
R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. in press (2017).
(doi: 10.1021/acs.jctc.7b00174)
-----------------------------------------------------------------------
Psi4 started on: Monday, 14 August 2017 01:50PM
Process ID: 40526
PSIDATADIR: /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4
Memory: 500.0 MiB
Threads: 2
==> Input File <==
--------------------------------------------------------------------------
optMethod = 'M06-2X'
optBasis = '6-31g*'
finalMethod = 'mp2'
finalBasis = 'aug-cc-pv[dt]z'
import time
t1 = time.time()
def saveFile(name, string):
f=open(name,'w')
f.write(string)
f.close()
molecule rec1_pid15624 {
0 1
C -4.165000 -7.248000 -23.474001
C -1.554000 -7.924000 -24.099001
C -2.084000 -11.902000 -24.750999
C 0.298000 -12.262000 -24.895000
C -3.523000 -12.049000 -25.172001
C -1.610000 -6.023000 -20.294001
C -3.601000 -4.617000 -20.027000
N 0.229000 -10.282000 -20.840000
O 0.012000 -9.303000 -20.004000
C -0.788000 -8.390000 -20.474001
C -1.165000 -8.793000 -21.792000
C -0.457000 -10.064000 -21.955999
C -0.588000 -10.906000 -23.152000
C -2.043000 -8.143000 -22.813000
N -1.276000 -7.284000 -19.733000
C -3.356000 -7.825000 -22.506001
C -3.672000 -7.009000 -24.750000
C -2.358000 -7.343000 -25.073999
C -1.871000 -11.125000 -23.632000
C -0.992000 -12.469000 -25.393999
C 0.500000 -11.483000 -23.768000
O 1.755000 -11.321000 -23.219999
O -1.132000 -13.175000 -26.555000
O -4.493000 -6.441000 -25.698000
C -4.084000 -6.443000 -27.018999
C -2.317000 -5.067000 -19.391001
O -1.132000 -5.684000 -21.379000
C -2.421000 -3.705000 -19.997999
C -6.225000 -12.085000 -25.705000
N -5.483000 -11.018000 -26.054001
C -4.162000 -10.956000 -25.757000
C -5.657000 -13.191000 -25.009001
C -4.316000 -13.155000 -24.698999
C -3.740000 -14.247000 -23.993000
C -4.532000 -15.347000 -23.635000
C -5.895000 -15.384000 -23.957001
C -6.469000 -14.316000 -24.636000
H -5.194300 -6.989300 -23.234100
H -0.523800 -8.171100 -24.352400
H 1.149100 -12.714500 -25.398300
H -3.903700 -5.024900 -20.985701
H -4.436000 -4.390200 -19.372400
H -1.236900 -7.357400 -18.722300
H -3.763800 -8.018400 -21.515900
H -1.918300 -7.168600 -26.050600
H -2.733500 -10.726800 -23.098301
H 1.676700 -10.945700 -22.316999
H -2.083800 -13.262400 -26.765301
H -4.913200 -6.079800 -27.635401
H -3.245900 -5.757900 -27.187500
H -3.842500 -7.449300 -27.380301
H -2.270400 -5.192100 -18.320200
H -1.935900 -3.468800 -20.938900
H -2.452900 -2.856100 -19.321699
H -7.276000 -12.058000 -25.976801
H -3.640000 -10.047900 -26.037701
H -2.684000 -14.269600 -23.732700
H -4.081900 -16.183599 -23.101700
H -6.499200 -16.243401 -23.672701
H -7.528500 -14.337000 -24.884899
no_com
no_reorient
}
memory 8 Gb
set basis $optBasis
set scf guess read
set opt_coordinates cartesian
set optking dynamic_level 1
set GEOM_MAXITER 200
optE, optWfn = optimize(optMethod, return_wfn=True)
t2 = time.time()
set basis $finalBasis
finalE = energy(cbs, scf_wfn='scf', corl_wfn='mp2', corl_basis=finalBasis, crol_schemme=corl_xtpl_helgaker_2)
t3 = time.time()
saveFile('psi4.wall.time.log', 'OptTime = %d\nSPTime = %d\nTotalTime = %d\n' %(t2-t1,t3-t2,t3-t1))
saveFile('psi4.optimized.geometry.log', optWfn.molecule().save_string_xyz_file())
saveFile('psi4.optimized.energy.log', str(optE))
saveFile('psi4.opt.energy.type.log', optMethod+'/'+optBasis)
saveFile('psi4.final.energy.log', str(finalE))
saveFile('psi4.final.energy.type.log', finalMethod+'/'+finalBasis)
--------------------------------------------------------------------------
Memory set to 7.451 GiB by Python driver.
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1249.gene.com
*** at Mon Aug 14 13:50:28 2017
=> Loading Basis Set <=
Name: 6-31G*
Role: ORBITAL
Keyword: BASIS
atoms 1-7, 10-14, 16-21, 25-26, 28-29, 31-37 entry C line 103 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
atoms 8, 15, 30 entry N line 120 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
atoms 9, 22-24, 27 entry O line 137 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
atoms 38-60 entry H line 36 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RKS Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -4.165000000000 -7.248000000000 -23.474001000000 12.000000000000
C -1.554000000000 -7.924000000000 -24.099001000000 12.000000000000
C -2.084000000000 -11.902000000000 -24.750999000000 12.000000000000
C 0.298000000000 -12.262000000000 -24.895000000000 12.000000000000
C -3.523000000000 -12.049000000000 -25.172001000000 12.000000000000
C -1.610000000000 -6.023000000000 -20.294001000000 12.000000000000
C -3.601000000000 -4.617000000000 -20.027000000000 12.000000000000
N 0.229000000000 -10.282000000000 -20.840000000000 14.003074004780
O 0.012000000000 -9.303000000000 -20.004000000000 15.994914619560
C -0.788000000000 -8.390000000000 -20.474001000000 12.000000000000
C -1.165000000000 -8.793000000000 -21.792000000000 12.000000000000
C -0.457000000000 -10.064000000000 -21.955999000000 12.000000000000
C -0.588000000000 -10.906000000000 -23.152000000000 12.000000000000
C -2.043000000000 -8.143000000000 -22.813000000000 12.000000000000
N -1.276000000000 -7.284000000000 -19.733000000000 14.003074004780
C -3.356000000000 -7.825000000000 -22.506001000000 12.000000000000
C -3.672000000000 -7.009000000000 -24.750000000000 12.000000000000
C -2.358000000000 -7.343000000000 -25.073999000000 12.000000000000
C -1.871000000000 -11.125000000000 -23.632000000000 12.000000000000
C -0.992000000000 -12.469000000000 -25.393999000000 12.000000000000
C 0.500000000000 -11.483000000000 -23.768000000000 12.000000000000
O 1.755000000000 -11.321000000000 -23.219999000000 15.994914619560
O -1.132000000000 -13.175000000000 -26.555000000000 15.994914619560
O -4.493000000000 -6.441000000000 -25.698000000000 15.994914619560
C -4.084000000000 -6.443000000000 -27.018999000000 12.000000000000
C -2.317000000000 -5.067000000000 -19.391001000000 12.000000000000
O -1.132000000000 -5.684000000000 -21.379000000000 15.994914619560
C -2.421000000000 -3.705000000000 -19.997999000000 12.000000000000
C -6.225000000000 -12.085000000000 -25.705000000000 12.000000000000
N -5.483000000000 -11.018000000000 -26.054001000000 14.003074004780
C -4.162000000000 -10.956000000000 -25.757000000000 12.000000000000
C -5.657000000000 -13.191000000000 -25.009001000000 12.000000000000
C -4.316000000000 -13.155000000000 -24.698999000000 12.000000000000
C -3.740000000000 -14.247000000000 -23.993000000000 12.000000000000
C -4.532000000000 -15.347000000000 -23.635000000000 12.000000000000
C -5.895000000000 -15.384000000000 -23.957001000000 12.000000000000
C -6.469000000000 -14.316000000000 -24.636000000000 12.000000000000
H -5.194300000000 -6.989300000000 -23.234100000000 1.007825032070
H -0.523800000000 -8.171100000000 -24.352400000000 1.007825032070
H 1.149100000000 -12.714500000000 -25.398300000000 1.007825032070
H -3.903700000000 -5.024900000000 -20.985701000000 1.007825032070
H -4.436000000000 -4.390200000000 -19.372400000000 1.007825032070
H -1.236900000000 -7.357400000000 -18.722300000000 1.007825032070
H -3.763800000000 -8.018400000000 -21.515900000000 1.007825032070
H -1.918300000000 -7.168600000000 -26.050600000000 1.007825032070
H -2.733500000000 -10.726800000000 -23.098301000000 1.007825032070
H 1.676700000000 -10.945700000000 -22.316999000000 1.007825032070
H -2.083800000000 -13.262400000000 -26.765301000000 1.007825032070
H -4.913200000000 -6.079800000000 -27.635401000000 1.007825032070
H -3.245900000000 -5.757900000000 -27.187500000000 1.007825032070
H -3.842500000000 -7.449300000000 -27.380301000000 1.007825032070
H -2.270400000000 -5.192100000000 -18.320200000000 1.007825032070
H -1.935900000000 -3.468800000000 -20.938900000000 1.007825032070
H -2.452900000000 -2.856100000000 -19.321699000000 1.007825032070
H -7.276000000000 -12.058000000000 -25.976801000000 1.007825032070
H -3.640000000000 -10.047900000000 -26.037701000000 1.007825032070
H -2.684000000000 -14.269600000000 -23.732700000000 1.007825032070
H -4.081900000000 -16.183599000000 -23.101700000000 1.007825032070
H -6.499200000000 -16.243401000000 -23.672701000000 1.007825032070
H -7.528500000000 -14.337000000000 -24.884899000000 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00323 B = 0.00005 C = 0.00005 [cm^-1]
Rotational constants: A = 96.74605 B = 1.55114 C = 1.54506 [MHz]
Nuclear repulsion = 3912.892468422009642
Charge = 0
Multiplicity = 1
Electrons = 258
Nalpha = 129
Nbeta = 129
==> 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: 6-31G*
Blend: 6-31G*
Number of shells: 268
Number of basis function: 601
Number of Cartesian functions: 601
Spherical Harmonics?: false
Max angular momentum: 2
==> DFT Potential <==
=> Composite Functional: M06-2X <=
M06-2X Hyb-GGA Exchange-Correlation Functional
Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)
Deriv = 1
GGA = TRUE
Meta = TRUE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 Worker for hyb_mgga_m06_2x
=> Exact (HF) Exchange <=
0.5400 HF
=> Correlation Functionals <=
1.0000 Worker for hyb_mgga_xc_m06_2x
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1334295
Total Blocks = 11210
Max Points = 200
Max Functions = 379
=> Loading Basis Set <=
Name: (6-31G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-7, 10-14, 16-21, 25-26, 28-29, 31-37 entry C line 121 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 8, 15, 30 entry N line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 9, 22-24, 27 entry O line 221 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 38-60 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
Unable to find file 180, defaulting to SAD guess.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 601 601 0 0 0 0
-------------------------------------------------------
Total 601 601 129 129 129 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-31G* AUX)
Blend: CC-PVDZ-JKFIT
Number of shells: 1095
Number of basis function: 3572
Number of Cartesian functions: 3572
Spherical Harmonics?: false
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 3.0839961424E-04.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -1672.98034244017572 -1.67298e+03 1.07053e+00
@DF-RKS iter 1: 10875.08803098399949 1.25481e+04 6.82147e+00
@DF-RKS iter 2: 44596.19908454583492 3.37211e+04 5.01926e+00 DIIS
@DF-RKS iter 3: 19228.86822171357562 -2.53673e+04 6.48965e+00 DIIS
@DF-RKS iter 4: 17307.40870250102307 -1.92146e+03 7.45649e+00 DIIS
@DF-RKS iter 5: -8340.98749393145226 -2.56484e+04 3.23925e+00 DIIS
@DF-RKS iter 6: 34816.86041283192753 4.31578e+04 1.99354e+01 DIIS
@DF-RKS iter 7: -10654.76481929332658 -4.54716e+04 2.88722e+00 DIIS
@DF-RKS iter 8: -1418.12400399062926 9.23664e+03 1.68228e+01 DIIS
@DF-RKS iter 9: -13502.01671657672705 -1.20839e+04 7.22572e-01 DIIS
@DF-RKS iter 10: -11610.78257358090559 1.89123e+03 3.90414e+00 DIIS
@DF-RKS iter 11: -13311.08740724182644 -1.70030e+03 1.03092e+00 DIIS
@DF-RKS iter 12: -13389.50096480631510 -7.84136e+01 2.21902e-01 DIIS
@DF-RKS iter 13: -14040.35518132069410 -6.50854e+02 4.52832e-01 DIIS
@DF-RKS iter 14: -14244.86219184998299 -2.04507e+02 8.08287e-01 DIIS
@DF-RKS iter 15: -14311.06785140547072 -6.62057e+01 6.77751e-01 DIIS
@DF-RKS iter 16: -14318.67647926524660 -7.60863e+00 6.58369e-01 DIIS
@DF-RKS iter 17: -14382.34520750302545 -6.36687e+01 4.20743e-01 DIIS
@DF-RKS iter 18: -14395.33855181913168 -1.29933e+01 1.73424e-01 DIIS
@DF-RKS iter 19: -14409.91448525308988 -1.45759e+01 3.24017e-01 DIIS
@DF-RKS iter 20: -14461.86510719263060 -5.19506e+01 8.56899e-02 DIIS
@DF-RKS iter 21: -14155.08301390138331 3.06782e+02 2.76346e-01 DIIS
@DF-RKS iter 22: -14467.33110058058264 -3.12248e+02 2.02380e-01 DIIS
@DF-RKS iter 23: -14481.78358348921392 -1.44525e+01 1.73287e-01 DIIS
@DF-RKS iter 24: -14498.38666835077856 -1.66031e+01 1.63749e-01 DIIS
@DF-RKS iter 25: -14502.17180925377761 -3.78514e+00 1.36342e-01 DIIS
@DF-RKS iter 26: -14503.75740586712891 -1.58560e+00 1.32074e-01 DIIS
@DF-RKS iter 27: -14511.35322171819644 -7.59582e+00 6.85087e-02 DIIS
@DF-RKS iter 28: -14486.96230943086084 2.43909e+01 4.09595e-02 DIIS
@DF-RKS iter 29: -14495.26835948616281 -8.30605e+00 2.72873e-02 DIIS
@DF-RKS iter 30: -14506.70534383395170 -1.14370e+01 1.63590e-02 DIIS
@DF-RKS iter 31: -14508.50828617775551 -1.80294e+00 1.29062e-02 DIIS
@DF-RKS iter 32: -14514.90495380959510 -6.39667e+00 4.38959e-03 DIIS
@DF-RKS iter 33: -14516.04543329790067 -1.14048e+00 5.50699e-03 DIIS
@DF-RKS iter 34: -14516.59497277018818 -5.49539e-01 2.16497e-03 DIIS
@DF-RKS iter 35: -14516.40502972901231 1.89943e-01 3.65678e-03 DIIS
@DF-RKS iter 36: -14516.64675815142255 -2.41728e-01 2.28009e-03 DIIS
@DF-RKS iter 37: -14516.85650864989111 -2.09750e-01 1.96331e-03 DIIS
@DF-RKS iter 38: -14516.80818167740836 4.83270e-02 1.89507e-03 DIIS
@DF-RKS iter 39: -14516.85285457633108 -4.46729e-02 1.51586e-03 DIIS
@DF-RKS iter 40: -14516.95208365879444 -9.92291e-02 2.11364e-03 DIIS
@DF-RKS iter 41: -14516.89162034417677 6.04633e-02 1.98060e-03 DIIS
@DF-RKS iter 42: -14516.91629585960072 -2.46755e-02 2.08610e-03 DIIS
@DF-RKS iter 43: -14516.91386406079073 2.43180e-03 1.88522e-03 DIIS
@DF-RKS iter 44: -14516.96560566386688 -5.17416e-02 1.76561e-03 DIIS
@DF-RKS iter 45: -14516.87157063608720 9.40350e-02 1.90833e-03 DIIS
@DF-RKS iter 46: -14516.96272979012792 -9.11592e-02 1.86869e-03 DIIS
@DF-RKS iter 47: -14516.97305126134233 -1.03215e-02 1.09441e-03 DIIS
@DF-RKS iter 48: -14516.97381970985953 -7.68449e-04 8.20653e-04 DIIS
@DF-RKS iter 49: -14516.97608700378260 -2.26729e-03 4.67574e-04 DIIS
@DF-RKS iter 50: -14516.98053888820505 -4.45188e-03 3.81301e-04 DIIS
@DF-RKS iter 51: -14516.98101695775040 -4.78070e-04 2.17548e-04 DIIS
@DF-RKS iter 52: -14516.98270397530177 -1.68702e-03 2.88392e-05 DIIS
@DF-RKS iter 53: -14516.98278205543829 -7.80801e-05 6.14315e-05 DIIS
@DF-RKS iter 54: -14516.98276895139497 1.31040e-05 5.79845e-05 DIIS
@DF-RKS iter 55: -14516.98286172753251 -9.27761e-05 4.53372e-05 DIIS
@DF-RKS iter 56: -14516.98287430840901 -1.25809e-05 3.86239e-05 DIIS
@DF-RKS iter 57: -14516.98297745013770 -1.03142e-04 5.18105e-05 DIIS
@DF-RKS iter 58: -14516.98298717248144 -9.72234e-06 3.14533e-05 DIIS
@DF-RKS iter 59: -14516.98310415104061 -1.16979e-04 1.90002e-05 DIIS
@DF-RKS iter 60: -14516.98313543956101 -3.12885e-05 1.83031e-05 DIIS
@DF-RKS iter 61: -14516.98318456902598 -4.91295e-05 1.10107e-05 DIIS
@DF-RKS iter 62: -14516.98316802524459 1.65438e-05 2.37555e-05 DIIS
@DF-RKS iter 63: -14516.98317134002536 -3.31478e-06 8.23426e-06 DIIS
@DF-RKS iter 64: -14516.98318213853599 -1.07985e-05 4.03308e-06 DIIS
@DF-RKS iter 65: -14516.98319481605904 -1.26775e-05 4.34436e-06 DIIS
@DF-RKS iter 66: -14516.98319639741567 -1.58136e-06 2.65893e-06 DIIS
@DF-RKS iter 67: -14516.98319695619466 -5.58779e-07 3.69567e-06 DIIS
@DF-RKS iter 68: -14516.98319725074725 -2.94553e-07 3.24524e-06 DIIS
@DF-RKS iter 69: -14516.98319733682001 -8.60728e-08 3.70888e-06 DIIS
@DF-RKS iter 70: -14516.98319714133868 1.95481e-07 2.81806e-06 DIIS
@DF-RKS iter 71: -14516.98319740980332 -2.68465e-07 1.53982e-06 DIIS
@DF-RKS iter 72: -14516.98319742155763 -1.17543e-08 6.60283e-07 DIIS
@DF-RKS iter 73: -14516.98319744938999 -2.78324e-08 8.88003e-07 DIIS
@DF-RKS iter 74: -14516.98319745438675 -4.99676e-09 2.54121e-07 DIIS
@DF-RKS iter 75: -14516.98319745590197 -1.51522e-09 2.28462e-07 DIIS
@DF-RKS iter 76: -14516.98319745542722 4.74756e-10 1.36472e-07 DIIS
@DF-RKS iter 77: -14516.98319745639310 -9.65883e-10 5.32767e-08 DIIS
@DF-RKS iter 78: -14516.98319745795561 -1.56251e-09 3.25740e-08 DIIS
@DF-RKS iter 79: -14516.98319745846129 -5.05679e-10 2.74226e-08 DIIS
@DF-RKS iter 80: -14516.98319745811750 3.43789e-10 2.17858e-08 DIIS
@DF-RKS iter 81: -14516.98319745856315 -4.45652e-10 4.53822e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -4136.058978 2A -2996.710391 3A -1832.640473
4A -980.247629 5A -469.285653 6A -206.169440
7A -82.448307 8A -63.108881 9A -58.748363
10A -45.991500 11A -44.744840 12A -42.526304
13A -40.451314 14A -37.310178 15A -36.681938
16A -35.705209 17A -34.951269 18A -34.215968
19A -32.757457 20A -32.565615 21A -32.469329
22A -32.433847 23A -32.155583 24A -32.071841
25A -31.280383 26A -30.315831 27A -29.977318
28A -28.806627 29A -27.890220 30A -27.719821
31A -27.331592 32A -27.036829 33A -26.716081
34A -26.302321 35A -25.896376 36A -25.549073
37A -25.052061 38A -24.334440 39A -23.778425
40A -23.665403 41A -23.175274 42A -22.983431
43A -22.949842 44A -22.933117 45A -22.910892
46A -22.906490 47A -22.890566 48A -22.885626
49A -22.877830 50A -22.877343 51A -22.876009
52A -22.866342 53A -22.844025 54A -22.790857
55A -22.759530 56A -22.744245 57A -22.740400
58A -22.714568 59A -22.705831 60A -22.595707
61A -22.593785 62A -22.518465 63A -22.433521
64A -22.350011 65A -22.306047 66A -22.296001
67A -22.263518 68A -21.992650 69A -21.982101
70A -21.957676 71A -21.499682 72A -20.094016
73A -19.796513 74A -19.351216 75A -19.038829
76A -18.769509 77A -18.240029 78A -17.844904
79A -17.395159 80A -16.732282 81A -16.600222
82A -16.422482 83A -16.200948 84A -15.621583
85A -15.132987 86A -15.026605 87A -14.767890
88A -14.617968 89A -14.467149 90A -14.299429
91A -14.249395 92A -14.040767 93A -13.967916
94A -13.686968 95A -13.578418 96A -13.549789
97A -13.406100 98A -13.319682 99A -13.287641
100A -13.218594 101A -13.183980 102A -13.161889
103A -13.119898 104A -13.096475 105A -13.056927
106A -13.034612 107A -12.909688 108A -12.887700
109A -12.830788 110A -12.827468 111A -12.818127
112A -12.803709 113A -12.779226 114A -12.746067
115A -12.730194 116A -12.711367 117A -12.697229
118A -12.671575 119A -12.657476 120A -12.611401
121A -12.604646 122A -12.589264 123A -12.542542
124A -12.533014 125A -12.506173 126A -12.481690
127A -12.466527 128A -12.447161 129A -12.427337
Virtual:
130A -12.364724 131A -12.340520 132A -12.306735
133A -12.302491 134A -12.289971 135A -12.264040
136A -12.242406 137A -12.233729 138A -12.217310
139A -12.207426 140A -12.180582 141A -12.173253
142A -12.152254 143A -12.147306 144A -12.139465
145A -12.128163 146A -12.107511 147A -12.088491
148A -12.072126 149A -12.068887 150A -12.062720
151A -12.033398 152A -12.022036 153A -12.013788
154A -11.999634 155A -11.990419 156A -11.969465
157A -11.968952 158A -11.964062 159A -11.962512
160A -11.939422 161A -11.930304 162A -11.894347
163A -11.882870 164A -11.871795 165A -11.864316
166A -11.854435 167A -11.845650 168A -11.835106
169A -11.830324 170A -11.819499 171A -11.811954
172A -11.794605 173A -11.792070 174A -11.778468
175A -11.771347 176A -11.759114 177A -11.742313
178A -11.737706 179A -11.732790 180A -11.718964
181A -11.705170 182A -11.684405 183A -11.679589
184A -11.653615 185A -11.651652 186A -11.642457
187A -11.630368 188A -11.627920 189A -11.610290
190A -11.590022 191A -11.584875 192A -11.581561
193A -11.571188 194A -11.566902 195A -11.557706
196A -11.546642 197A -11.535900 198A -11.519895
199A -11.517461 200A -11.505814 201A -11.490948
202A -11.477528 203A -11.467097 204A -11.462698
205A -11.445419 206A -11.442622 207A -11.432221
208A -11.422027 209A -11.409912 210A -11.392470
211A -11.386622 212A -11.372640 213A -11.358353
214A -11.354802 215A -11.341789 216A -11.328898
217A -11.320812 218A -11.301217 219A -11.295113
220A -11.292711 221A -11.278652 222A -11.267103
223A -11.262408 224A -11.253160 225A -11.241811
226A -11.230448 227A -11.227679 228A -11.219398
229A -11.205332 230A -11.201641 231A -11.192066
232A -11.186298 233A -11.170067 234A -11.152671
235A -11.139300 236A -11.110687 237A -11.109534
238A -11.103378 239A -11.094745 240A -11.092420
241A -11.078955 242A -11.069515 243A -11.066020
244A -11.055283 245A -11.048239 246A -11.026139
247A -11.009592 248A -11.000437 249A -10.993137
250A -10.984383 251A -10.972607 252A -10.961824
253A -10.943731 254A -10.934704 255A -10.918006
256A -10.907138 257A -10.892565 258A -10.881826
259A -10.861144 260A -10.845418 261A -10.826257
262A -10.823935 263A -10.813176 264A -10.795543
265A -10.789059 266A -10.784516 267A -10.766186
268A -10.758595 269A -10.752881 270A -10.717570
271A -10.711709 272A -10.702952 273A -10.688185
274A -10.681975 275A -10.671790 276A -10.662273
277A -10.646610 278A -10.638977 279A -10.625731
280A -10.623450 281A -10.612364 282A -10.605543
283A -10.592497 284A -10.585224 285A -10.581053
286A -10.572936 287A -10.548956 288A -10.545051
289A -10.526799 290A -10.524351 291A -10.515529
292A -10.501219 293A -10.499212 294A -10.491586
295A -10.484279 296A -10.475901 297A -10.467220
298A -10.455979 299A -10.435301 300A -10.423739
301A -10.411560 302A -10.403518 303A -10.400856
304A -10.394267 305A -10.387187 306A -10.384068
307A -10.371246 308A -10.365677 309A -10.362022
310A -10.359864 311A -10.347734 312A -10.344356
313A -10.339455 314A -10.327186 315A -10.324221
316A -10.319449 317A -10.313344 318A -10.307935
319A -10.296913 320A -10.287903 321A -10.284037
322A -10.269552 323A -10.263661 324A -10.262792
325A -10.253918 326A -10.246453 327A -10.233332
328A -10.231738 329A -10.217612 330A -10.212419
331A -10.194167 332A -10.188648 333A -10.181253
334A -10.177376 335A -10.171459 336A -10.162870
337A -10.139280 338A -10.135790 339A -10.128408
340A -10.121058 341A -10.113599 342A -10.097803
343A -10.093863 344A -10.080850 345A -10.077683
346A -10.073077 347A -10.063945 348A -10.057595
349A -10.045766 350A -10.040800 351A -10.030455
352A -10.022477 353A -10.014176 354A -10.005108
355A -9.997679 356A -9.983003 357A -9.969387
358A -9.960726 359A -9.951093 360A -9.937432
361A -9.931203 362A -9.925859 363A -9.906930
364A -9.905638 365A -9.894731 366A -9.888589
367A -9.886683 368A -9.879242 369A -9.865500
370A -9.859587 371A -9.859134 372A -9.852237
373A -9.849693 374A -9.835866 375A -9.826312
376A -9.824915 377A -9.819194 378A -9.810471
379A -9.805383 380A -9.804008 381A -9.792118
382A -9.781237 383A -9.774538 384A -9.768651
385A -9.768305 386A -9.763825 387A -9.756647
388A -9.753812 389A -9.741776 390A -9.736881
391A -9.724943 392A -9.720201 393A -9.703526
394A -9.695589 395A -9.691671 396A -9.683390
397A -9.678357 398A -9.675419 399A -9.669666
400A -9.659777 401A -9.657658 402A -9.650454
403A -9.644634 404A -9.637520 405A -9.629158
406A -9.628077 407A -9.621951 408A -9.613678
409A -9.597091 410A -9.587654 411A -9.583550
412A -9.581955 413A -9.576260 414A -9.562825
415A -9.560886 416A -9.553488 417A -9.543006
418A -9.538378 419A -9.532425 420A -9.528676
421A -9.522267 422A -9.508314 423A -9.501264
424A -9.484930 425A -9.482002 426A -9.476289
427A -9.464501 428A -9.457592 429A -9.454499
430A -9.451923 431A -9.442781 432A -9.437556
433A -9.430968 434A -9.422055 435A -9.414120
436A -9.405209 437A -9.402384 438A -9.398909
439A -9.389219 440A -9.377034 441A -9.374828
442A -9.367651 443A -9.363944 444A -9.349154
445A -9.344194 446A -9.332661 447A -9.324713
448A -9.318065 449A -9.306781 450A -9.305700
451A -9.297272 452A -9.288779 453A -9.283478
454A -9.277266 455A -9.270783 456A -9.256742
457A -9.245892 458A -9.229370 459A -9.225341
460A -9.225010 461A -9.217143 462A -9.206031
463A -9.194668 464A -9.191935 465A -9.184967
466A -9.175229 467A -9.166549 468A -9.153832
469A -9.140104 470A -9.124243 471A -9.117778
472A -9.110219 473A -9.101376 474A -9.097162
475A -9.090436 476A -9.087826 477A -9.087078
478A -9.075921 479A -9.060983 480A -9.055747
481A -9.047167 482A -9.030664 483A -9.014534
484A -9.011834 485A -9.005809 486A -8.998201
487A -8.993577 488A -8.985359 489A -8.976489
490A -8.964137 491A -8.957430 492A -8.946960
493A -8.933445 494A -8.929924 495A -8.926513
496A -8.915430 497A -8.905857 498A -8.893374
499A -8.886916 500A -8.877672 501A -8.874361
502A -8.860772 503A -8.845151 504A -8.839420
505A -8.837575 506A -8.816927 507A -8.809636
508A -8.799709 509A -8.789534 510A -8.779797
511A -8.766979 512A -8.754678 513A -8.736966
514A -8.721364 515A -8.710376 516A -8.697170
517A -8.693358 518A -8.682052 519A -8.672224
520A -8.655811 521A -8.655461 522A -8.632900
523A -8.616576 524A -8.612223 525A -8.606781
526A -8.599478 527A -8.573279 528A -8.544401
529A -8.534704 530A -8.511761 531A -8.505781
532A -8.488229 533A -8.471980 534A -8.462621
535A -8.455231 536A -8.444469 537A -8.395122
538A -8.392972 539A -8.378658 540A -8.354291
541A -8.352039 542A -8.335346 543A -8.313283
544A -8.285034 545A -8.276159 546A -8.255714
547A -8.216055 548A -8.177198 549A -8.147272
550A -8.137807 551A -8.128521 552A -8.082779
553A -8.057921 554A -8.054572 555A -8.022952
556A -8.011862 557A -7.987643 558A -7.928969
559A -7.923824 560A -7.892430 561A -7.842357
562A -7.806831 563A -7.758679 564A -7.739709
565A -7.732674 566A -7.716233 567A -7.698599
568A -7.694706 569A -7.680065 570A -7.646577
571A -7.613501 572A -7.612425 573A -7.586627
574A -7.581617 575A -7.547575 576A -7.505138
577A -7.484699 578A -7.464464 579A -7.455263
580A -7.422988 581A -7.411009 582A -7.388558
583A -7.325342 584A -7.272929 585A -7.247700
586A -7.191283 587A -7.150206 588A -7.057085
589A -7.052840 590A -7.022968 591A -6.998242
592A -6.880604 593A -6.852429 594A -6.837434
595A -6.624163 596A -6.613028 597A -6.386921
598A -6.334116 599A 17.708544 600A 18.883746
601A 64.030994
Final Occupation by Irrep:
A
DOCC [ 129 ]
Energy converged.
@DF-RKS Final Energy: -14516.98319745856315
=> Energetics <=
Nuclear Repulsion Energy = 3912.8924684220096424
One-Electron Energy = -10095.3911719207972055
Two-Electron Energy = -8213.0776335683840443
DFT Exchange-Correlation Energy = -121.4068603913909925
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -14516.9831974585631542
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -1239.7562 Y: -4748.9173 Z: -11399.1527
Electronic Dipole Moment: (a.u.)
X: 824.0173 Y: 4845.2022 Z: 11128.2775
Dipole Moment: (a.u.)
X: -415.7388 Y: 96.2849 Z: -270.8753 Total: 505.4532
Dipole Moment: (Debye)
X: -1056.7026 Y: 244.7318 Z: -688.4962 Total: 1284.7338
*** tstop() called on rescomp1249.gene.com at Mon Aug 14 14:37:05 2017
Module time:
user time = 9675.98 seconds = 161.27 minutes
system time = 347.28 seconds = 5.79 minutes
total time = 2797 seconds = 46.62 minutes
Total time:
user time = 9675.98 seconds = 161.27 minutes
system time = 347.28 seconds = 5.79 minutes
total time = 2797 seconds = 46.62 minutes
*** tstart() called on rescomp1249.gene.com
*** at Mon Aug 14 14:37:05 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -4.165000000000 -7.248000000000 -23.474001000000 12.000000000000
C -1.554000000000 -7.924000000000 -24.099001000000 12.000000000000
C -2.084000000000 -11.902000000000 -24.750999000000 12.000000000000
C 0.298000000000 -12.262000000000 -24.895000000000 12.000000000000
C -3.523000000000 -12.049000000000 -25.172001000000 12.000000000000
C -1.610000000000 -6.023000000000 -20.294001000000 12.000000000000
C -3.601000000000 -4.617000000000 -20.027000000000 12.000000000000
N 0.229000000000 -10.282000000000 -20.840000000000 14.003074004780
O 0.012000000000 -9.303000000000 -20.004000000000 15.994914619560
C -0.788000000000 -8.390000000000 -20.474001000000 12.000000000000
C -1.165000000000 -8.793000000000 -21.792000000000 12.000000000000
C -0.457000000000 -10.064000000000 -21.955999000000 12.000000000000
C -0.588000000000 -10.906000000000 -23.152000000000 12.000000000000
C -2.043000000000 -8.143000000000 -22.813000000000 12.000000000000
N -1.276000000000 -7.284000000000 -19.733000000000 14.003074004780
C -3.356000000000 -7.825000000000 -22.506001000000 12.000000000000
C -3.672000000000 -7.009000000000 -24.750000000000 12.000000000000
C -2.358000000000 -7.343000000000 -25.073999000000 12.000000000000
C -1.871000000000 -11.125000000000 -23.632000000000 12.000000000000
C -0.992000000000 -12.469000000000 -25.393999000000 12.000000000000
C 0.500000000000 -11.483000000000 -23.768000000000 12.000000000000
O 1.755000000000 -11.321000000000 -23.219999000000 15.994914619560
O -1.132000000000 -13.175000000000 -26.555000000000 15.994914619560
O -4.493000000000 -6.441000000000 -25.698000000000 15.994914619560
C -4.084000000000 -6.443000000000 -27.018999000000 12.000000000000
C -2.317000000000 -5.067000000000 -19.391001000000 12.000000000000
O -1.132000000000 -5.684000000000 -21.379000000000 15.994914619560
C -2.421000000000 -3.705000000000 -19.997999000000 12.000000000000
C -6.225000000000 -12.085000000000 -25.705000000000 12.000000000000
N -5.483000000000 -11.018000000000 -26.054001000000 14.003074004780
C -4.162000000000 -10.956000000000 -25.757000000000 12.000000000000
C -5.657000000000 -13.191000000000 -25.009001000000 12.000000000000
C -4.316000000000 -13.155000000000 -24.698999000000 12.000000000000
C -3.740000000000 -14.247000000000 -23.993000000000 12.000000000000
C -4.532000000000 -15.347000000000 -23.635000000000 12.000000000000
C -5.895000000000 -15.384000000000 -23.957001000000 12.000000000000
C -6.469000000000 -14.316000000000 -24.636000000000 12.000000000000
H -5.194300000000 -6.989300000000 -23.234100000000 1.007825032070
H -0.523800000000 -8.171100000000 -24.352400000000 1.007825032070
H 1.149100000000 -12.714500000000 -25.398300000000 1.007825032070
H -3.903700000000 -5.024900000000 -20.985701000000 1.007825032070
H -4.436000000000 -4.390200000000 -19.372400000000 1.007825032070
H -1.236900000000 -7.357400000000 -18.722300000000 1.007825032070
H -3.763800000000 -8.018400000000 -21.515900000000 1.007825032070
H -1.918300000000 -7.168600000000 -26.050600000000 1.007825032070
H -2.733500000000 -10.726800000000 -23.098301000000 1.007825032070
H 1.676700000000 -10.945700000000 -22.316999000000 1.007825032070
H -2.083800000000 -13.262400000000 -26.765301000000 1.007825032070
H -4.913200000000 -6.079800000000 -27.635401000000 1.007825032070
H -3.245900000000 -5.757900000000 -27.187500000000 1.007825032070
H -3.842500000000 -7.449300000000 -27.380301000000 1.007825032070
H -2.270400000000 -5.192100000000 -18.320200000000 1.007825032070
H -1.935900000000 -3.468800000000 -20.938900000000 1.007825032070
H -2.452900000000 -2.856100000000 -19.321699000000 1.007825032070
H -7.276000000000 -12.058000000000 -25.976801000000 1.007825032070
H -3.640000000000 -10.047900000000 -26.037701000000 1.007825032070
H -2.684000000000 -14.269600000000 -23.732700000000 1.007825032070
H -4.081900000000 -16.183599000000 -23.101700000000 1.007825032070
H -6.499200000000 -16.243401000000 -23.672701000000 1.007825032070
H -7.528500000000 -14.337000000000 -24.884899000000 1.007825032070
Nuclear repulsion = 3912.892468422009642
==> Basis Set <==
Basis Set: 6-31G*
Blend: 6-31G*
Number of shells: 268
Number of basis function: 601
Number of Cartesian functions: 601
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: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-31G* AUX)
Blend: CC-PVDZ-JKFIT
Number of shells: 1095
Number of basis function: 3572
Number of Cartesian functions: 3572
Spherical Harmonics?: false
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: M06-2X <=
M06-2X Hyb-GGA Exchange-Correlation Functional
Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)
Deriv = 1
GGA = TRUE
Meta = TRUE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 Worker for hyb_mgga_m06_2x
=> Exact (HF) Exchange <=
0.5400 HF
=> Correlation Functionals <=
1.0000 Worker for hyb_mgga_xc_m06_2x
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1334295
Total Blocks = 11210
Max Points = 200
Max Functions = 379
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -514.702611358105 -82.629780959164 751.076573966842
2 103.126627836002 255.867288081717 232.120080533311
3 991.076811691454 546.615007766542 1621.239565572765
4 149.893450163464 486.397071145948 149.198311672098
5 2575.426060518248 -1967.852859341409 -5983.021271186734
6 437.990922715133 3296.754479782765 -5831.022788600598
7 -344.756527256362 165.995906366525 -284.371915188523
8 346.668707608147 -488.887777478407 329.294559388550
9 -92.254420528625 235.144306321298 222.462322706794
10 423.426998180272 273.949795942251 -195.872427974099
11 -202.342833306079 1.234315873097 -59.741600405279
12 211.785201955241 -58.977358245833 -222.252421579789
13 -78.073176604313 74.968436885972 -478.126322719413
14 -292.465998471819 -226.075997941014 201.109770047267
15 308.226722485614 -3571.754860117691 4591.608108638894
16 5.520901162009 -47.452579353006 68.727475916469
17 188.738352039907 449.154041611082 -48.927549279325
18 -35.722760658504 -349.820760490793 -983.770408225761
19 -128.578513790701 -378.399565239683 922.367148243582
20 -122.022540019500 -752.244919160951 -766.604833363618
21 184.455398407278 -289.970534136105 77.178289551758
22 24.446057830216 5.177807058255 -23.560457941559
23 -23.463656630181 -206.141548284061 -207.739257189336
24 -154.362407266344 -39.694885784725 527.368156743630
25 -1989.325746718098 8615.286825649686 2648.244862684789
26 -3634.058149919217 -619.749334839597 4781.168816070984
27 2360.868078268416 -358.456143153104 -3241.326882201530
28 -327.115878709838 511.571894124121 -4.546124103265
29 -698.973733247751 1401.269116035263 421.983098198834
30 668.247412574960 -572.809282022007 -321.434567763506
31 -611.984912059168 2365.673522966987 1002.916829984978
32 -393.949564329297 1135.870418691485 -4818.632247454639
33 -4693.501326364888 -852.277822599470 7957.548821678515
34 2133.236235691313 -689.152187776433 -1181.532895266107
35 -39.304617158594 768.096672716935 93.961396403046
36 -612.232744089377 -2106.984380288215 293.903257765550
37 9148.749502909972 574.610707148018 3241.369458770970
38 -71.682657785212 59.273867089221 -165.332174935654
39 304.588770323686 -134.519300122584 -225.428984324133
40 424.700261040658 -59.394425625979 -92.344768150330
41 -294.226254837246 126.915153753127 -38.516207989569
42 -26.091137637626 46.707492856648 -3.497212097963
43 -44.745189497295 356.686418202865 188.315133004036
44 -47.081451545087 -11.765821993081 24.550565400089
45 273.954031083290 196.882325772448 21.069486471336
46 -69.918381821314 66.639004929418 -101.797697178138
47 18.193959382205 8.742067560734 36.796778759127
48 -4.632249395974 12.859856450838 2.917021442237
49 28.204300528786 230.811030656260 63.567002722166
50 -171.976460279987 211.754960220813 75.945773061822
51 2040.479842080146 -8367.244061169209 -4067.716539990466
52 1214.044484066444 207.362125914875 483.864956800485
53 13.789494420624 -8.498434213565 14.296216582406
54 35.306426278936 131.975106255781 -23.594908121670
55 -174.293334534612 -140.346436380558 -119.028036052283
56 -373.913135923329 175.006648300899 -46.233602884983
57 182.977743389996 76.063264192073 347.594769924135
58 -72.180513512984 -61.424728234690 -8.659756310304
59 -124.673238944065 -202.683878012628 127.642826538897
60 -8333.502321810882 -426.123060641670 -1976.773745337418
*** tstop() called on rescomp1249.gene.com at Mon Aug 14 14:40:46 2017
Module time:
user time = 477.22 seconds = 7.95 minutes
system time = 5.26 seconds = 0.09 minutes
total time = 221 seconds = 3.68 minutes
Total time:
user time = 10153.20 seconds = 169.22 minutes
system time = 352.54 seconds = 5.88 minutes
total time = 3018 seconds = 50.30 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Internal coordinates to be generated automatically.
Detected frag 1 with atoms: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
---Fragment 1 Bond Connectivity---
1 : 16 17 38
2 : 14 18 39
3 : 5 19 20
4 : 20 21 40
5 : 3 31 33
6 : 15 26 27
7 : 26 28 41 42
8 : 9 12
9 : 8 10
10 : 9 11 15
11 : 10 12 14
12 : 8 11 13
13 : 12 19 21
14 : 2 11 16
15 : 6 10 43
16 : 1 14 44
17 : 1 18 24
18 : 2 17 45
19 : 3 13 46
20 : 3 4 23
21 : 4 13 22
22 : 21 47
23 : 20 48
24 : 17 25
25 : 24 49 50 51
26 : 6 7 28 52
27 : 6
28 : 7 26 53 54
29 : 30 32 55
30 : 29 31
31 : 5 30 56
32 : 29 33 37
33 : 5 32 34
34 : 33 35 57
35 : 34 36 58
36 : 35 37 59
37 : 32 36 60
38 : 1
39 : 2
40 : 4
41 : 7
42 : 7
43 : 15
44 : 16
45 : 18
46 : 19
47 : 22
48 : 23
49 : 25
50 : 25
51 : 25
52 : 26
53 : 28
54 : 28
55 : 29
56 : 31
57 : 34
58 : 35
59 : 36
60 : 37
---Fragment 1 Geometry and Gradient---
C -7.8707093435 -13.6967350112 -44.3594331331
C -2.9366344105 -14.9741898770 -45.5405119661
C -3.9381892609 -22.4915204336 -46.7726096253
C 0.5631383876 -23.1718218414 -47.0447320782
C -6.6575051662 -22.7693101751 -47.5681881067
C -3.0424590739 -11.3818204984 -38.3501040305
C -6.8049038045 -8.7248655555 -37.8455452633
N 0.4327472844 -19.4301640983 -39.3818926093
O 0.0226767136 -17.5801222142 -37.8020815622
C -1.4891041927 -15.8548022549 -38.6902547344
C -2.2015309448 -16.6163618865 -41.1809118878
C -0.8636048427 -19.0182038014 -41.4908250839
C -1.1111589661 -20.6093532053 -43.7509394286
C -3.8607104895 -15.3880399001 -43.1103222695
N -2.4112905456 -13.7647651519 -37.2899657802
C -6.3419209020 -14.7871069898 -42.5301782365
C -6.9390743600 -13.2450904654 -46.7707217889
C -4.4559742213 -13.8762589938 -47.3829911662
C -3.5356775946 -21.0232032284 -44.6580079724
C -1.8746083238 -23.5629951510 -47.9877035288
C 0.9448630664 -21.6997251839 -44.9150107264
O 3.3164693632 -21.3935895504 -43.8794389159
O -2.1391699824 -24.8971418008 -50.1816774588
O -8.4905395151 -12.1717260219 -48.5621821629
C -7.7176415267 -12.1755054742 -51.0585084947
C -4.3784954499 -9.5752423153 -36.6436813325
O -2.1391699824 -10.7412033393 -40.4004549950
C -4.5750269677 -7.0014353223 -37.7907413157
C -11.7635451772 -22.8373403159 -48.5754102458
N -10.3613683866 -20.8210025321 -49.2349265559
C -7.8650401651 -20.7038395119 -48.6736760047
C -10.6901807337 -24.9273774189 -47.2601627471
C -8.1560579895 -24.8593472781 -46.6743438664
C -7.0675757370 -26.9229282152 -45.3401991063
C -8.5642388342 -29.0016269614 -44.6636771508
C -11.1399355534 -29.0715468283 -45.2721708553
C -12.2246383536 -27.0533193184 -46.5552930098
H -9.8158044520 -13.2078628606 -43.9060859441
H -0.9898385484 -15.4411412044 -46.0193666785
H 2.1714842993 -24.0269229166 -47.9958312409
H -7.3769239049 -9.4956848451 -39.6572275966
H -8.3828251255 -8.2962756686 -36.6085305367
H -2.3374022538 -13.9034710501 -35.3800195777
H -7.1125512190 -15.1525800239 -40.6591585026
H -3.6250616407 -13.5466907562 -49.2284995974
H -5.1655663842 -20.2707142822 -43.6494630250
H 3.1685038070 -20.6843753327 -42.1730162179
H -3.9378113157 -25.0623038648 -50.5790887543
H -9.2846024361 -11.4891569427 -52.2233394625
H -6.1338620547 -10.8808541005 -51.3769292378
H -7.2612726656 -14.0771368817 -51.7412703260
H -4.2904342121 -9.8116470546 -34.6201606997
H -3.6583208207 -6.5550820098 -39.5687865239
H -4.6353092314 -5.3972468081 -36.5127195321
H -13.7496473429 -22.7863177103 -49.0890396985
H -6.8786031237 -18.9877792106 -49.2041240200
H -5.0720249407 -26.9656360258 -44.8483033939
H -7.7136731018 -30.5825699544 -43.6558862041
H -12.2817080829 -30.6955793566 -44.7349217157
H -14.2268031914 -27.0930035672 -47.0256439545
-514.7026113581 -82.6297809592 751.0765739668
103.1266278360 255.8672880817 232.1200805333
991.0768116915 546.6150077665 1621.2395655728
149.8934501635 486.3970711459 149.1983116721
2575.4260605182 -1967.8528593414 -5983.0212711867
437.9909227151 3296.7544797828 -5831.0227886006
-344.7565272564 165.9959063665 -284.3719151885
346.6687076081 -488.8877774784 329.2945593885
-92.2544205286 235.1443063213 222.4623227068
423.4269981803 273.9497959423 -195.8724279741
-202.3428333061 1.2343158731 -59.7416004053
211.7852019552 -58.9773582458 -222.2524215798
-78.0731766043 74.9684368860 -478.1263227194
-292.4659984718 -226.0759979410 201.1097700473
308.2267224856 -3571.7548601177 4591.6081086389
5.5209011620 -47.4525793530 68.7274759165
188.7383520399 449.1540416111 -48.9275492793
-35.7227606585 -349.8207604908 -983.7704082258
-128.5785137907 -378.3995652397 922.3671482436
-122.0225400195 -752.2449191610 -766.6048333636
184.4553984073 -289.9705341361 77.1782895518
24.4460578302 5.1778070583 -23.5604579416
-23.4636566302 -206.1415482841 -207.7392571893
-154.3624072663 -39.6948857847 527.3681567436
-1989.3257467181 8615.2868256497 2648.2448626848
-3634.0581499192 -619.7493348396 4781.1688160710
2360.8680782684 -358.4561431531 -3241.3268822015
-327.1158787098 511.5718941241 -4.5461241033
-698.9737332478 1401.2691160353 421.9830981988
668.2474125750 -572.8092820220 -321.4345677635
-611.9849120592 2365.6735229670 1002.9168299850
-393.9495643293 1135.8704186915 -4818.6322474546
-4693.5013263649 -852.2778225995 7957.5488216785
2133.2362356913 -689.1521877764 -1181.5328952661
-39.3046171586 768.0966727169 93.9613964030
-612.2327440894 -2106.9843802882 293.9032577656
9148.7495029100 574.6107071480 3241.3694587710
-71.6826577852 59.2738670892 -165.3321749357
304.5887703237 -134.5193001226 -225.4289843241
424.7002610407 -59.3944256260 -92.3447681503
-294.2262548372 126.9151537531 -38.5162079896
-26.0911376376 46.7074928566 -3.4972120980
-44.7451894973 356.6864182029 188.3151330040
-47.0814515451 -11.7658219931 24.5505654001
273.9540310833 196.8823257724 21.0694864713
-69.9183818213 66.6390049294 -101.7976971781
18.1939593822 8.7420675607 36.7967787591
-4.6322493960 12.8598564508 2.9170214422
28.2043005288 230.8110306563 63.5670027222
-171.9764602800 211.7549602208 75.9457730618
2040.4798420801 -8367.2440611692 -4067.7165399905
1214.0444840664 207.3621259149 483.8649568005
13.7894944206 -8.4984342136 14.2962165824
35.3064262789 131.9751062558 -23.5949081217
-174.2933345346 -140.3464363806 -119.0280360523
-373.9131359233 175.0066483009 -46.2336028850
182.9777433900 76.0632641921 347.5947699241
-72.1805135130 -61.4247282347 -8.6597563103
-124.6732389441 -202.6838780126 127.6428265389
-8333.5023218109 -426.1230606417 -1976.7737453374
Previous optimization step data not found. Starting new optimization.
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
H(8,47) = 4.104605 2.172063
R(1,16) = 2.621503 1.387240
R(1,17) = 2.624165 1.388648
R(1,38) = 2.056189 1.088089
R(2,14) = 2.632681 1.393155
R(2,18) = 2.628417 1.390898
R(2,39) = 2.058485 1.089303
R(3,5) = 2.846892 1.506510
R(3,19) = 2.605669 1.378861
R(3,20) = 2.623524 1.388309
R(4,20) = 2.642881 1.398552
R(4,21) = 2.616963 1.384837
R(4,40) = 2.054888 1.087400
R(5,31) = 2.635605 1.394702
R(5,33) = 2.722659 1.440769
R(6,15) = 2.683411 1.420000
R(6,26) = 2.821453 1.493049
R(6,27) = 2.330292 1.233137
R(7,26) = 2.838146 1.501882
R(7,28) = 2.818788 1.491638
R(7,41) = 2.050259 1.084950
R(7,42) = 2.050300 1.084972
R(8,9) = 2.467107 1.305537
R(8,12) = 2.509549 1.327996
R(9,10) = 2.459891 1.301718
R(10,11) = 2.700166 1.428866
R(10,15) = 2.679457 1.417908
R(11,12) = 2.766756 1.464104
R(11,14) = 2.825646 1.495268
R(12,13) = 2.775096 1.468517
R(13,19) = 2.621514 1.387245
R(13,21) = 2.602153 1.377000
R(14,16) = 2.618032 1.385403
R(15,43) = 1.916401 1.014116
R(16,44) = 2.056248 1.088120
R(17,18) = 2.634205 1.393961
R(17,24) = 2.601631 1.376724
R(18,45) = 2.050593 1.085127
R(19,46) = 2.059111 1.089635
R(20,23) = 2.581368 1.366001
R(21,22) = 2.605886 1.378976
R(22,47) = 1.853849 0.981015
R(23,48) = 1.849412 0.978667
R(24,25) = 2.613241 1.382868
R(25,49) = 2.069607 1.095189
R(25,50) = 2.070235 1.095521
R(25,51) = 2.071386 1.096130
R(26,28) = 2.824686 1.494760
R(26,52) = 2.039186 1.079091
R(28,53) = 2.049641 1.084623
R(28,54) = 2.051925 1.085832
R(29,30) = 2.542967 1.345680
R(29,32) = 2.692627 1.424877
R(29,55) = 2.052077 1.085912
R(30,31) = 2.561325 1.355395
R(31,56) = 2.049218 1.084400
R(32,33) = 2.601844 1.376836
R(32,37) = 2.714964 1.436697
R(33,34) = 2.687583 1.422208
R(34,35) = 2.649277 1.401937
R(34,57) = 2.055726 1.087843
R(35,36) = 2.647521 1.401008
R(35,58) = 2.058758 1.089448
R(36,37) = 2.626066 1.389655
R(36,59) = 2.056639 1.088326
R(37,60) = 2.057053 1.088546
B(1,16,14) = 2.086952 119.573534
B(1,16,44) = 2.083230 119.360300
B(1,17,18) = 2.102490 120.463785
B(1,17,24) = 2.085211 119.473765
B(2,14,11) = 2.085794 119.507210
B(2,14,16) = 2.095697 120.074602
B(2,18,17) = 2.073781 118.818874
B(2,18,45) = 2.053059 117.631627
B(3,5,31) = 2.069603 118.579522
B(3,5,33) = 2.104697 120.590274
B(3,19,13) = 2.109037 120.838946
B(3,19,46) = 2.072756 118.760167
B(3,20,4) = 2.094183 119.987840
B(3,20,23) = 2.122470 121.608588
B(4,20,23) = 2.064945 118.312627
B(4,21,13) = 2.076609 118.980951
B(4,21,22) = 2.120275 121.482835
B(5,3,19) = 2.014544 115.424851
B(5,3,20) = 2.192030 125.594057
B(5,31,30) = 2.097398 120.172076
B(5,31,56) = 2.146349 122.976747
B(5,33,32) = 2.073993 118.831022
B(5,33,34) = 2.128772 121.969661
B(6,15,10) = 2.173862 124.553095
B(6,15,43) = 2.056786 117.845131
B(6,26,7) = 1.918316 109.911399
B(6,26,28) = 1.950642 111.763536
B(6,26,52) = 2.100731 120.363024
B(7,26,28) = 1.042041 59.704577
B(7,26,52) = 2.085033 119.463576
B(7,28,26) = 1.053917 60.385002
B(7,28,53) = 2.060191 118.040259
B(7,28,54) = 2.056540 117.831059
B(8,9,10) = 1.978932 113.384457
B(8,12,11) = 1.873573 107.347847
B(8,12,13) = 2.260584 129.521913
B(9,8,12) = 1.906217 109.218176
B(9,10,11) = 1.872744 107.300327
B(9,10,15) = 2.177202 124.744504
B(10,11,12) = 1.793202 102.742881
B(10,11,14) = 2.294496 131.464931
B(10,15,43) = 2.038811 116.815244
B(11,10,15) = 2.228428 127.679496
B(11,12,13) = 2.148180 123.081670
B(11,14,16) = 2.100143 120.329309
B(12,11,14) = 2.195470 125.791150
B(12,13,19) = 2.042964 117.053191
B(12,13,21) = 2.134247 122.283336
B(13,19,46) = 2.100065 120.324885
B(13,21,22) = 2.085281 119.477784
B(14,2,18) = 2.105793 120.653024
B(14,2,39) = 2.107180 120.732525
B(14,16,44) = 2.113001 121.066022
B(15,6,26) = 2.027558 116.170516
B(15,6,27) = 2.095045 120.037229
B(16,1,17) = 2.101025 120.379857
B(16,1,38) = 2.090597 119.782384
B(17,1,38) = 2.091526 119.835632
B(17,18,45) = 2.156322 123.548175
B(17,24,25) = 2.072376 118.738415
B(18,2,39) = 2.069593 118.578964
B(18,17,24) = 2.095482 120.062250
B(19,3,20) = 2.076593 118.980006
B(19,13,21) = 2.105762 120.651282
B(20,4,21) = 2.103854 120.541934
B(20,4,40) = 2.088871 119.683470
B(20,23,48) = 1.905478 109.175833
B(21,4,40) = 2.090457 119.774370
B(21,22,47) = 1.915691 109.761015
B(24,25,49) = 1.889396 108.254392
B(24,25,50) = 1.952270 111.856821
B(24,25,51) = 1.962063 112.417912
B(26,6,27) = 2.140849 122.661595
B(26,7,28) = 1.045634 59.910422
B(26,7,41) = 2.094474 120.004497
B(26,7,42) = 2.054540 117.716471
B(26,28,53) = 2.117163 121.304477
B(26,28,54) = 2.050458 117.482574
B(28,7,41) = 2.057546 117.888711
B(28,7,42) = 2.059270 117.987497
B(28,26,52) = 2.107846 120.770694
B(29,30,31) = 2.113954 121.120658
B(29,32,33) = 2.069104 118.550935
B(29,32,37) = 2.105193 120.618702
B(30,29,32) = 2.120390 121.489370
B(30,29,55) = 2.036484 116.681943
B(30,31,56) = 2.038393 116.791294
B(31,5,33) = 2.079583 119.151347
B(32,29,55) = 2.126305 121.828277
B(32,33,34) = 2.078482 119.088242
B(32,37,36) = 2.088865 119.683145
B(32,37,60) = 2.101160 120.387590
B(33,32,37) = 2.108882 120.830036
B(33,34,35) = 2.094877 120.027635
B(33,34,57) = 2.126901 121.862459
B(34,35,36) = 2.107886 120.772954
B(34,35,58) = 2.087628 119.612302
B(35,34,57) = 2.061212 118.098726
B(35,36,37) = 2.087308 119.593931
B(35,36,59) = 2.095456 120.060798
B(36,35,58) = 2.087670 119.614657
B(36,37,60) = 2.093156 119.928993
B(37,36,59) = 2.100414 120.344876
B(41,7,42) = 1.979040 113.390660
B(49,25,50) = 1.860078 106.574603
B(49,25,51) = 1.860584 106.603615
B(50,25,51) = 1.933567 110.785246
B(53,28,54) = 1.964049 112.531738
D(1,16,14,2) = -0.036508 -2.091741
D(1,16,14,11) = -3.117981 -178.647163
D(1,17,18,2) = 0.004765 0.272989
D(1,17,18,45) = -3.129340 -179.297991
D(1,17,24,25) = -2.927693 -167.744479
D(2,14,11,10) = 2.208714 126.549969
D(2,14,11,12) = -0.925253 -53.013106
D(2,14,16,44) = 3.107509 178.047162
D(2,18,17,24) = -3.133976 -179.563607
D(3,5,31,30) = -3.053171 -174.933840
D(3,5,31,56) = 0.139143 7.972319
D(3,5,33,32) = 3.042086 174.298713
D(3,5,33,34) = -0.167022 -9.569659
D(3,19,13,12) = 3.140189 179.919579
D(3,19,13,21) = -0.023074 -1.322031
D(3,20,4,21) = -0.010885 -0.623665
D(3,20,4,40) = 3.133733 179.549648
D(3,20,23,48) = -0.090099 -5.162280
D(4,20,3,5) = -3.134534 -179.595551
D(4,20,3,19) = 0.013997 0.801989
D(4,20,23,48) = 3.112047 178.307177
D(4,21,13,12) = -3.138471 -179.821154
D(4,21,13,19) = 0.025950 1.486802
D(4,21,22,47) = -2.883941 -165.237657
D(5,3,19,13) = -3.132646 -179.487380
D(5,3,19,46) = 0.064101 3.672724
D(5,3,20,23) = 0.068609 3.931024
D(5,31,30,29) = 0.086929 4.980647
D(5,33,32,29) = -0.076136 -4.362269
D(5,33,32,37) = 3.069070 175.844752
D(5,33,34,35) = -3.061826 -175.429722
D(5,33,34,57) = 0.058129 3.330552
D(6,15,10,9) = 2.620123 150.121980
D(6,15,10,11) = -0.640354 -36.689559
D(6,26,7,28) = -1.818417 -104.187598
D(6,26,7,41) = 0.046260 2.650493
D(6,26,7,42) = 2.580630 147.859190
D(6,26,28,7) = 1.763439 101.037622
D(6,26,28,53) = -0.098654 -5.652430
D(6,26,28,54) = -2.634129 -150.924467
D(7,26,6,15) = -2.182030 -125.021129
D(7,26,6,27) = 1.171998 67.150524
D(7,26,28,53) = -1.862093 -106.690052
D(7,26,28,54) = 1.885617 108.037910
D(7,28,26,52) = -1.891387 -108.368486
D(8,9,10,11) = 0.000337 0.019287
D(8,9,10,15) = 3.043454 174.377076
D(8,12,11,10) = -0.013052 -0.747816
D(8,12,11,14) = 3.122682 178.916502
D(8,12,13,19) = 2.291165 131.274104
D(8,12,13,21) = -0.828376 -47.462445
D(9,8,12,11) = 0.013884 0.795515
D(9,8,12,13) = -3.083786 -176.687934
D(9,10,11,12) = 0.007708 0.441660
D(9,10,11,14) = -3.127542 -179.194977
D(9,10,15,43) = -0.339819 -19.470198
D(10,9,8,12) = -0.009341 -0.535222
D(10,11,12,13) = 3.088107 176.935511
D(10,11,14,16) = -0.992658 -56.875113
D(10,15,6,26) = 2.970256 170.183113
D(10,15,6,27) = -0.377840 -21.648610
D(11,10,15,43) = 2.682890 153.718263
D(11,12,13,19) = -0.800387 -45.858814
D(11,12,13,21) = 2.363257 135.404636
D(11,14,2,18) = 3.121501 178.848852
D(11,14,2,39) = -0.058445 -3.348652
D(11,14,16,44) = 0.026036 1.491740
D(12,11,10,15) = -3.031631 -173.699668
D(12,11,14,16) = 2.156560 123.561813
D(12,13,19,46) = -0.057419 -3.289872
D(12,13,21,22) = 0.050910 2.916923
D(13,12,11,14) = -0.059344 -3.400171
D(13,19,3,20) = 0.002700 0.154691
D(13,21,4,20) = -0.009119 -0.522502
D(13,21,4,40) = 3.129446 179.304028
D(13,21,22,47) = 0.208630 11.953625
D(14,2,18,17) = -0.023346 -1.337630
D(14,2,18,45) = 3.111203 178.258787
D(14,11,10,15) = 0.116303 6.663695
D(14,16,1,17) = 0.018090 1.036479
D(14,16,1,38) = -3.132777 -179.494925
D(15,6,26,28) = 2.978288 170.643332
D(15,6,26,52) = 0.347567 19.914109
D(16,1,17,18) = -0.002229 -0.127741
D(16,1,17,24) = 3.136528 179.709812
D(16,14,2,18) = 0.039533 2.265072
D(16,14,2,39) = -3.140413 -179.932432
D(17,1,16,44) = -3.125885 -179.100036
D(17,18,2,39) = -3.127398 -179.186683
D(17,24,25,49) = 3.008033 172.347591
D(17,24,25,50) = -1.230918 -70.526393
D(17,24,25,51) = 0.957485 54.859874
D(18,17,1,38) = -3.134542 -179.596053
D(18,17,24,25) = 0.211076 12.093737
D(19,3,5,31) = 1.268891 72.702108
D(19,3,5,33) = -1.612855 -92.409775
D(19,3,20,23) = -3.066045 -175.671436
D(19,13,21,22) = -3.067855 -175.775121
D(20,3,5,31) = -1.865981 -106.912836
D(20,3,5,33) = 1.535458 87.975281
D(20,3,19,46) = -3.083739 -176.685205
D(20,4,21,22) = 3.083689 176.682387
D(21,4,20,23) = 3.071168 175.964962
D(21,13,19,46) = 3.062503 175.468518
D(22,21,4,40) = -0.060931 -3.491083
D(23,20,4,40) = -0.067400 -3.861725
D(24,17,1,38) = 0.004215 0.241500
D(24,17,18,45) = 0.015104 0.865413
D(26,6,15,43) = -0.354702 -20.322945
D(26,7,28,53) = 1.954542 111.987012
D(26,7,28,54) = -1.875662 -107.467490
D(26,28,7,41) = -1.925429 -110.318976
D(26,28,7,42) = 1.876321 107.505268
D(27,6,15,43) = 2.580388 147.845332
D(27,6,26,28) = 0.049131 2.814985
D(27,6,26,52) = -2.581590 -147.914238
D(28,7,26,52) = 1.928874 110.516367
D(28,26,7,41) = 1.864676 106.838090
D(28,26,7,42) = -1.884139 -107.953212
D(29,30,31,56) = -3.102329 -177.750343
D(29,32,33,34) = 3.130996 179.392865
D(29,32,37,36) = -3.141041 -179.968384
D(29,32,37,60) = 0.003863 0.221353
D(30,29,32,33) = -0.005178 -0.296655
D(30,29,32,37) = 3.132810 179.496777
D(30,31,5,33) = -0.167620 -9.603912
D(31,5,33,32) = 0.161807 9.270880
D(31,5,33,34) = -3.047301 -174.597492
D(31,30,29,32) = 0.001620 0.092807
D(31,30,29,55) = 3.139216 179.863852
D(32,33,34,35) = 0.012082 0.692269
D(32,33,34,57) = 3.132038 179.452543
D(32,37,36,35) = 0.008192 0.469357
D(32,37,36,59) = -3.137387 -179.759027
D(33,5,31,56) = 3.024695 173.302247
D(33,32,29,55) = 3.140617 179.944124
D(33,32,37,36) = -0.003136 -0.179691
D(33,32,37,60) = -3.141417 -179.989954
D(33,34,35,36) = -0.007138 -0.409005
D(33,34,35,58) = 3.132568 179.482942
D(34,33,32,37) = -0.006983 -0.400114
D(34,35,36,37) = -0.003085 -0.176735
D(34,35,36,59) = -3.140703 -179.949009
D(35,36,37,60) = -3.136697 -179.719500
D(36,35,34,57) = -3.127899 -179.215410
D(37,32,29,55) = -0.004580 -0.262443
D(37,36,35,58) = 3.140394 179.931321
D(38,1,16,44) = 0.006433 0.368560
D(39,2,18,45) = 0.007151 0.409734
D(41,7,26,52) = -2.489634 -142.645543
D(41,7,28,53) = 0.029113 1.668036
D(41,7,28,54) = 2.482094 142.213534
D(42,7,26,52) = 0.044735 2.563154
D(42,7,28,53) = -2.452322 -140.507720
D(42,7,28,54) = 0.000659 0.037778
D(52,26,28,53) = 2.529706 144.941462
D(52,26,28,54) = -0.005770 -0.330576
D(57,34,35,58) = 0.011808 0.676537
D(58,35,36,59) = 0.002776 0.159047
D(59,36,37,60) = 0.000910 0.052116
R(2,13) = 6.187891 3.274491
R(2,19) = 6.142331 3.250382
R(2,27) = 6.706289 3.548815
R(6,14) = 6.275269 3.320730
R(6,16) = 6.321032 3.344946
R(8,22) = 5.691996 3.012074
R(11,27) = 5.927098 3.136485
R(14,19) = 5.852866 3.097203
R(14,27) = 5.648024 2.988805
R(15,16) = 6.629846 3.508364
R(16,19) = 7.161812 3.789868
R(16,27) = 6.210328 3.286364
R(19,34) = 6.909880 3.656551
R(20,34) = 6.727952 3.560279
Current energy : -14516.9831974586
Using model Hessian from Lindh (1995).
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,16) = 2.621503 1.387240
R(1,17) = 2.624165 1.388648
R(1,38) = 2.056189 1.088089
R(2,14) = 2.632681 1.393155
R(2,18) = 2.628417 1.390898
R(2,39) = 2.058485 1.089303
R(3,5) = 2.846892 1.506510
R(3,19) = 2.605669 1.378861
R(3,20) = 2.623524 1.388309
R(4,20) = 2.642881 1.398552
R(4,21) = 2.616963 1.384837
R(4,40) = 2.054888 1.087400
R(5,31) = 2.635605 1.394702
R(5,33) = 2.722659 1.440769
R(6,15) = 2.683411 1.420000
R(6,26) = 2.821453 1.493049
R(6,27) = 2.330292 1.233137
R(6,43) = 3.959448 2.095250
R(7,26) = 2.838146 1.501882
R(7,28) = 2.818788 1.491638
R(7,41) = 2.050259 1.084950
R(7,42) = 2.050300 1.084972
R(8,9) = 2.467107 1.305537
R(8,12) = 2.509549 1.327996
R(9,10) = 2.459891 1.301718
R(10,11) = 2.700166 1.428866
R(10,15) = 2.679457 1.417908
R(10,43) = 3.935093 2.082362
R(11,12) = 2.766756 1.464104
R(11,14) = 2.825646 1.495268
R(12,13) = 2.775096 1.468517
R(13,19) = 2.621514 1.387245
R(13,21) = 2.602153 1.377000
R(14,16) = 2.618032 1.385403
R(15,43) = 1.916401 1.014116
R(16,44) = 2.056248 1.088120
R(17,18) = 2.634205 1.393961
R(17,24) = 2.601631 1.376724
R(18,45) = 2.050593 1.085127
R(19,46) = 2.059111 1.089635
R(20,23) = 2.581368 1.366001
R(20,48) = 3.635933 1.924053
R(21,22) = 2.605886 1.378976
R(21,47) = 3.673424 1.943893
R(22,47) = 1.853849 0.981015
R(23,48) = 1.849412 0.978667
R(24,25) = 2.613241 1.382868
R(24,49) = 3.807953 2.015082
R(24,50) = 3.891411 2.059246
R(24,51) = 3.904906 2.066387
R(25,49) = 2.069607 1.095189
R(25,50) = 2.070235 1.095521
R(25,51) = 2.071386 1.096130
R(26,28) = 2.824686 1.494760
R(26,52) = 2.039186 1.079091
R(28,53) = 2.049641 1.084623
R(28,54) = 2.051925 1.085832
R(29,30) = 2.542967 1.345680
R(29,32) = 2.692627 1.424877
R(29,55) = 2.052077 1.085912
R(30,31) = 2.561325 1.355395
R(30,55) = 3.919717 2.074225
R(30,56) = 3.935900 2.082789
R(31,56) = 2.049218 1.084400
R(32,33) = 2.601844 1.376836
R(32,37) = 2.714964 1.436697
R(33,34) = 2.687583 1.422208
R(34,35) = 2.649277 1.401937
R(34,57) = 2.055726 1.087843
R(35,36) = 2.647521 1.401008
R(35,58) = 2.058758 1.089448
R(36,37) = 2.626066 1.389655
R(36,59) = 2.056639 1.088326
R(37,60) = 2.057053 1.088546
R(41,42) = 3.427094 1.813540
R(49,50) = 3.318676 1.756167
R(49,51) = 3.320225 1.756987
R(50,51) = 3.408815 1.803867
R(53,54) = 3.410958 1.805001
B(1,16,14) = 2.086952 119.573534
B(1,16,44) = 2.083230 119.360300
B(1,17,18) = 2.102490 120.463785
B(1,17,24) = 2.085211 119.473765
B(2,14,11) = 2.085794 119.507210
B(2,14,16) = 2.095697 120.074602
B(2,18,17) = 2.073781 118.818874
B(2,18,45) = 2.053059 117.631627
B(3,5,31) = 2.069603 118.579522
B(3,5,33) = 2.104697 120.590274
B(3,19,13) = 2.109037 120.838946
B(3,19,46) = 2.072756 118.760167
B(3,20,4) = 2.094183 119.987840
B(3,20,23) = 2.122470 121.608588
B(3,20,48) = 1.622991 92.990563
B(4,20,23) = 2.064945 118.312627
B(4,20,48) = 2.565746 147.006438
B(4,21,13) = 2.076609 118.980951
B(4,21,22) = 2.120275 121.482835
B(4,21,47) = 2.589148 148.347273
B(5,3,19) = 2.014544 115.424851
B(5,3,20) = 2.192030 125.594057
B(5,31,30) = 2.097398 120.172076
B(5,31,56) = 2.146349 122.976747
B(5,33,32) = 2.073993 118.831022
B(5,33,34) = 2.128772 121.969661
B(6,15,10) = 2.173862 124.553095
B(6,15,43) = 2.056786 117.845131
B(6,26,7) = 1.918316 109.911399
B(6,26,28) = 1.950642 111.763536
B(6,26,52) = 2.100731 120.363024
B(6,43,10) = 1.290318 73.929772
B(6,43,15) = 0.642567 36.816349
B(7,26,28) = 1.042041 59.704577
B(7,26,52) = 2.085033 119.463576
B(7,28,26) = 1.053917 60.385002
B(7,28,53) = 2.060191 118.040259
B(7,28,54) = 2.056540 117.831059
B(7,41,42) = 0.581283 33.305046
B(7,42,41) = 0.581270 33.304293
B(8,9,10) = 1.978932 113.384457
B(8,12,11) = 1.873573 107.347847
B(8,12,13) = 2.260584 129.521913
B(9,8,12) = 1.906217 109.218176
B(9,10,11) = 1.872744 107.300327
B(9,10,15) = 2.177202 124.744504
B(9,10,43) = 1.748283 100.169251
B(10,11,12) = 1.793202 102.742881
B(10,11,14) = 2.294496 131.464931
B(10,15,43) = 2.038811 116.815244
B(10,43,15) = 0.653151 37.422795
B(11,10,15) = 2.228428 127.679496
B(11,10,43) = 2.603952 149.195447
B(11,12,13) = 2.148180 123.081670
B(11,14,16) = 2.100143 120.329309
B(12,11,14) = 2.195470 125.791150
B(12,13,19) = 2.042964 117.053191
B(12,13,21) = 2.134247 122.283336
B(13,19,46) = 2.100065 120.324885
B(13,21,22) = 2.085281 119.477784
B(13,21,47) = 1.599346 91.635802
B(14,2,18) = 2.105793 120.653024
B(14,2,39) = 2.107180 120.732525
B(14,16,44) = 2.113001 121.066022
B(15,6,26) = 2.027558 116.170516
B(15,6,27) = 2.095045 120.037229
B(15,6,43) = 0.442241 25.338520
B(15,10,43) = 0.449631 25.761961
B(16,1,17) = 2.101025 120.379857
B(16,1,38) = 2.090597 119.782384
B(17,1,38) = 2.091526 119.835632
B(17,18,45) = 2.156322 123.548175
B(17,24,25) = 2.072376 118.738415
B(17,24,49) = 2.606758 149.356254
B(17,24,50) = 1.848120 105.889485
B(17,24,51) = 1.743204 99.878224
B(18,2,39) = 2.069593 118.578964
B(18,17,24) = 2.095482 120.062250
B(19,3,20) = 2.076593 118.980006
B(19,13,21) = 2.105762 120.651282
B(20,4,21) = 2.103854 120.541934
B(20,4,40) = 2.088871 119.683470
B(20,23,48) = 1.905478 109.175833
B(20,48,23) = 0.734974 42.110929
B(21,4,40) = 2.090457 119.774370
B(21,22,47) = 1.915691 109.761015
B(21,47,22) = 0.730999 41.883156
B(22,21,47) = 0.494903 28.355829
B(23,20,48) = 0.501141 28.713238
B(24,25,49) = 1.889396 108.254392
B(24,25,50) = 1.952270 111.856821
B(24,25,51) = 1.962063 112.417912
B(24,49,25) = 0.709854 40.671626
B(24,49,50) = 1.147978 65.774286
B(24,49,51) = 1.152300 66.021928
B(24,50,25) = 0.672915 38.555214
B(24,50,49) = 1.102588 63.173616
B(24,50,51) = 1.121839 64.276630
B(24,51,25) = 0.667017 38.217255
B(24,51,49) = 1.099577 63.001116
B(24,51,50) = 1.114718 63.868648
B(25,24,49) = 0.542343 31.073982
B(25,24,50) = 0.516407 29.587965
B(25,24,51) = 0.512513 29.364833
B(25,49,50) = 0.640871 36.719179
B(25,49,51) = 0.640824 36.716537
B(25,50,49) = 0.640644 36.706218
B(25,50,51) = 0.604204 34.618365
B(25,51,49) = 0.640184 36.679848
B(25,51,50) = 0.603821 34.596390
B(26,6,27) = 2.140849 122.661595
B(26,6,43) = 1.609236 92.202441
B(26,7,28) = 1.045634 59.910422
B(26,7,41) = 2.094474 120.004497
B(26,7,42) = 2.054540 117.716471
B(26,28,53) = 2.117163 121.304477
B(26,28,54) = 2.050458 117.482574
B(27,6,43) = 2.443498 140.002115
B(28,7,41) = 2.057546 117.888711
B(28,7,42) = 2.059270 117.987497
B(28,26,52) = 2.107846 120.770694
B(28,53,54) = 0.589144 33.755437
B(28,54,53) = 0.588400 33.712824
B(29,30,31) = 2.113954 121.120658
B(29,30,55) = 0.486775 27.890160
B(29,30,56) = 2.596724 148.781346
B(29,32,33) = 2.069104 118.550935
B(29,32,37) = 2.105193 120.618702
B(29,55,30) = 0.618333 35.427898
B(30,29,32) = 2.120390 121.489370
B(30,29,55) = 2.036484 116.681943
B(30,31,56) = 2.038393 116.791294
B(30,56,31) = 0.619838 35.514103
B(31,5,33) = 2.079583 119.151347
B(31,30,55) = 2.600727 149.010692
B(31,30,56) = 0.483362 27.694603
B(32,29,55) = 2.126305 121.828277
B(32,33,34) = 2.078482 119.088242
B(32,37,36) = 2.088865 119.683145
B(32,37,60) = 2.101160 120.387590
B(33,32,37) = 2.108882 120.830036
B(33,34,35) = 2.094877 120.027635
B(33,34,57) = 2.126901 121.862459
B(34,35,36) = 2.107886 120.772954
B(34,35,58) = 2.087628 119.612302
B(35,34,57) = 2.061212 118.098726
B(35,36,37) = 2.087308 119.593931
B(35,36,59) = 2.095456 120.060798
B(36,35,58) = 2.087670 119.614657
B(36,37,60) = 2.093156 119.928993
B(37,36,59) = 2.100414 120.344876
B(41,7,42) = 1.979040 113.390660
B(49,24,50) = 0.891027 51.052098
B(49,24,51) = 0.889716 50.976955
B(49,25,50) = 1.860078 106.574603
B(49,25,51) = 1.860584 106.603615
B(49,50,51) = 1.031973 59.127720
B(49,51,50) = 1.031193 59.083024
B(50,24,51) = 0.905036 51.854722
B(50,25,51) = 1.933567 110.785246
B(50,49,51) = 1.078426 61.789256
B(53,28,54) = 1.964049 112.531738
L(55,30,56) = 3.080622 176.506639
l(55,30,56) = 3.141593 180.000000
D(1,16,14,2) = -0.036508 -2.091741
D(1,16,14,11) = -3.117981 -178.647163
D(1,17,18,2) = 0.004765 0.272989
D(1,17,18,45) = -3.129340 -179.297991
D(1,17,24,25) = -2.927693 -167.744479
D(1,17,24,49) = -2.792434 -159.994702
D(1,17,24,50) = 2.850264 163.308090
D(1,17,24,51) = -2.508491 -143.725950
D(2,14,11,10) = 2.208714 126.549969
D(2,14,11,12) = -0.925253 -53.013106
D(2,14,16,44) = 3.107509 178.047162
D(2,18,17,24) = -3.133976 -179.563607
D(3,5,31,30) = -3.053171 -174.933840
D(3,5,31,56) = 0.139143 7.972319
D(3,5,33,32) = 3.042086 174.298713
D(3,5,33,34) = -0.167022 -9.569659
D(3,19,13,12) = 3.140189 179.919579
D(3,19,13,21) = -0.023074 -1.322031
D(3,20,4,21) = -0.010885 -0.623665
D(3,20,4,40) = 3.133733 179.549648
D(3,20,23,48) = -0.090099 -5.162280
D(3,20,48,23) = 3.064784 175.599185
D(4,20,3,5) = -3.134534 -179.595551
D(4,20,3,19) = 0.013997 0.801989
D(4,20,23,48) = 3.112047 178.307177
D(4,20,48,23) = -0.047778 -2.737453
D(4,21,13,12) = -3.138471 -179.821154
D(4,21,13,19) = 0.025950 1.486802
D(4,21,22,47) = -2.883941 -165.237657
D(4,21,47,22) = 0.426942 24.461968
D(5,3,19,13) = -3.132646 -179.487380
D(5,3,19,46) = 0.064101 3.672724
D(5,3,20,23) = 0.068609 3.931024
D(5,3,20,48) = 0.025310 1.450131
D(5,31,30,29) = 0.086929 4.980647
D(5,31,30,55) = 0.089088 5.104341
D(5,31,30,56) = -3.093928 -177.269010
D(5,31,56,30) = 3.092471 177.185511
D(5,33,32,29) = -0.076136 -4.362269
D(5,33,32,37) = 3.069070 175.844752
D(5,33,34,35) = -3.061826 -175.429722
D(5,33,34,57) = 0.058129 3.330552
D(6,15,10,9) = 2.620123 150.121980
D(6,15,10,11) = -0.640354 -36.689559
D(6,15,10,43) = 2.959942 169.592178
D(6,15,43,10) = -2.972519 -170.312768
D(6,26,7,28) = -1.818417 -104.187598
D(6,26,7,41) = 0.046260 2.650493
D(6,26,7,42) = 2.580630 147.859190
D(6,26,28,7) = 1.763439 101.037622
D(6,26,28,53) = -0.098654 -5.652430
D(6,26,28,54) = -2.634129 -150.924467
D(6,43,10,9) = 2.754483 157.820224
D(6,43,10,11) = -0.858777 -49.204320
D(6,43,10,15) = -0.105130 -6.023512
D(6,43,15,10) = 2.972519 170.312768
D(7,26,6,15) = -2.182030 -125.021129
D(7,26,6,27) = 1.171998 67.150524
D(7,26,6,43) = -2.331332 -133.575457
D(7,26,28,53) = -1.862093 -106.690052
D(7,26,28,54) = 1.885617 108.037910
D(7,28,26,52) = -1.891387 -108.368486
D(7,28,53,54) = 2.487549 142.526058
D(7,28,54,53) = -2.489031 -142.610969
D(8,9,10,11) = 0.000337 0.019287
D(8,9,10,15) = 3.043454 174.377076
D(8,9,10,43) = 2.895735 165.913386
D(8,12,11,10) = -0.013052 -0.747816
D(8,12,11,14) = 3.122682 178.916502
D(8,12,13,19) = 2.291165 131.274104
D(8,12,13,21) = -0.828376 -47.462445
D(9,8,12,11) = 0.013884 0.795515
D(9,8,12,13) = -3.083786 -176.687934
D(9,10,11,12) = 0.007708 0.441660
D(9,10,11,14) = -3.127542 -179.194977
D(9,10,15,43) = -0.339819 -19.470198
D(9,10,43,15) = 2.859613 163.843736
D(10,9,8,12) = -0.009341 -0.535222
D(10,11,12,13) = 3.088107 176.935511
D(10,11,14,16) = -0.992658 -56.875113
D(10,15,6,26) = 2.970256 170.183113
D(10,15,6,27) = -0.377840 -21.648610
D(10,15,6,43) = -2.958227 -169.493942
D(10,43,6,15) = 0.106616 6.108667
D(10,43,6,26) = 2.930978 167.932653
D(10,43,6,27) = -0.692589 -39.682441
D(11,10,15,43) = 2.682890 153.718263
D(11,10,43,15) = -0.753647 -43.180808
D(11,12,13,19) = -0.800387 -45.858814
D(11,12,13,21) = 2.363257 135.404636
D(11,14,2,18) = 3.121501 178.848852
D(11,14,2,39) = -0.058445 -3.348652
D(11,14,16,44) = 0.026036 1.491740
D(12,11,10,15) = -3.031631 -173.699668
D(12,11,10,43) = -2.646376 -151.626153
D(12,11,14,16) = 2.156560 123.561813
D(12,13,19,46) = -0.057419 -3.289872
D(12,13,21,22) = 0.050910 2.916923
D(12,13,21,47) = 0.149480 8.564592
D(13,12,11,14) = -0.059344 -3.400171
D(13,19,3,20) = 0.002700 0.154691
D(13,21,4,20) = -0.009119 -0.522502
D(13,21,4,40) = 3.129446 179.304028
D(13,21,22,47) = 0.208630 11.953625
D(13,21,47,22) = -2.960219 -169.608045
D(14,2,18,17) = -0.023346 -1.337630
D(14,2,18,45) = 3.111203 178.258787
D(14,11,10,15) = 0.116303 6.663695
D(14,11,10,43) = 0.501559 28.737210
D(14,16,1,17) = 0.018090 1.036479
D(14,16,1,38) = -3.132777 -179.494925
D(15,6,26,28) = 2.978288 170.643332
D(15,6,26,52) = 0.347567 19.914109
D(15,43,6,26) = 2.824361 161.823986
D(15,43,6,27) = -0.799206 -45.791108
D(16,1,17,18) = -0.002229 -0.127741
D(16,1,17,24) = 3.136528 179.709812
D(16,14,2,18) = 0.039533 2.265072
D(16,14,2,39) = -3.140413 -179.932432
D(17,1,16,44) = -3.125885 -179.100036
D(17,18,2,39) = -3.127398 -179.186683
D(17,24,25,49) = 3.008033 172.347591
D(17,24,25,50) = -1.230918 -70.526393
D(17,24,25,51) = 0.957485 54.859874
D(17,24,49,25) = -0.231130 -13.242775
D(17,24,49,50) = -0.831623 -47.648460
D(17,24,49,51) = 0.363180 20.808673
D(17,24,50,25) = 2.107291 120.738863
D(17,24,50,49) = 2.739175 156.943155
D(17,24,50,51) = 1.574036 90.185638
D(17,24,51,25) = -2.326469 -133.296879
D(17,24,51,49) = -2.956747 -169.409148
D(17,24,51,50) = -1.789129 -102.509537
D(18,17,1,38) = -3.134542 -179.596053
D(18,17,24,25) = 0.211076 12.093737
D(18,17,24,49) = 0.346335 19.843514
D(18,17,24,50) = -0.294152 -16.853694
D(18,17,24,51) = 0.630278 36.112265
D(19,3,5,31) = 1.268891 72.702108
D(19,3,5,33) = -1.612855 -92.409775
D(19,3,20,23) = -3.066045 -175.671436
D(19,3,20,48) = -3.109345 -178.152330
D(19,13,21,22) = -3.067855 -175.775121
D(19,13,21,47) = -2.969284 -170.127452
D(20,3,5,31) = -1.865981 -106.912836
D(20,3,5,33) = 1.535458 87.975281
D(20,3,19,46) = -3.083739 -176.685205
D(20,4,21,22) = 3.083689 176.682387
D(20,4,21,47) = 2.850977 163.348950
D(21,4,20,23) = 3.071168 175.964962
D(21,4,20,48) = 3.097234 177.458412
D(21,13,19,46) = 3.062503 175.468518
D(22,21,4,40) = -0.060931 -3.491083
D(23,20,4,40) = -0.067400 -3.861725
D(24,17,1,38) = 0.004215 0.241500
D(24,17,18,45) = 0.015104 0.865413
D(24,25,49,50) = 2.102706 120.476206
D(24,25,49,51) = -2.114596 -121.157424
D(24,25,50,49) = -2.061803 -118.132637
D(24,25,50,51) = 2.204029 126.281546
D(24,25,51,49) = 2.067577 118.463432
D(24,25,51,50) = -2.198570 -125.968808
D(24,49,25,50) = -2.102706 -120.476206
D(24,49,25,51) = 2.114596 121.157424
D(24,49,50,25) = 0.663555 38.018887
D(24,49,50,51) = 1.303290 74.673028
D(24,49,51,25) = -0.656549 -37.617485
D(24,49,51,50) = -1.296330 -74.274262
D(24,50,25,49) = 2.061803 118.132637
D(24,50,25,51) = -2.204029 -126.281546
D(24,50,49,25) = -0.663555 -38.018887
D(24,50,49,51) = -1.303290 -74.673028
D(24,50,51,25) = 0.591608 33.896624
D(24,50,51,49) = 1.270707 72.806159
D(24,51,25,49) = -2.067577 -118.463432
D(24,51,25,50) = 2.198570 125.968808
D(24,51,49,25) = 0.656549 37.617485
D(24,51,49,50) = 1.296330 74.274262
D(24,51,50,25) = -0.591608 -33.896624
D(24,51,50,49) = -1.270707 -72.806159
D(25,24,49,50) = -0.600492 -34.405686
D(25,24,49,51) = 0.594310 34.051447
D(25,24,50,49) = 0.631884 36.204291
D(25,24,50,51) = -0.533254 -30.553225
D(25,24,51,49) = -0.630278 -36.112268
D(25,24,51,50) = 0.537340 30.787342
D(25,49,24,50) = 0.600492 34.405686
D(25,49,24,51) = -0.594310 -34.051447
D(25,49,50,51) = 0.639735 36.654141
D(25,49,51,50) = -0.639781 -36.656776
D(25,50,24,49) = -0.631884 -36.204291
D(25,50,24,51) = 0.533254 30.553225
D(25,50,49,51) = -0.639735 -36.654141
D(25,50,51,49) = 0.679099 38.909535
D(25,51,24,49) = 0.630278 36.112268
D(25,51,24,50) = -0.537340 -30.787342
D(25,51,49,50) = 0.639781 36.656776
D(25,51,50,49) = -0.679099 -38.909535
D(26,6,15,43) = -0.354702 -20.322945
D(26,7,28,53) = 1.954542 111.987012
D(26,7,28,54) = -1.875662 -107.467490
D(26,7,41,42) = 2.558812 146.609149
D(26,7,42,41) = -2.573097 -147.427572
D(26,28,7,41) = -1.925429 -110.318976
D(26,28,7,42) = 1.876321 107.505268
D(26,28,53,54) = -2.562626 -146.827675
D(26,28,54,53) = 2.586561 148.199002
D(27,6,15,43) = 2.580388 147.845332
D(27,6,26,28) = 0.049131 2.814985
D(27,6,26,52) = -2.581590 -147.914238
D(28,7,26,52) = 1.928874 110.516367
D(28,7,41,42) = -2.510521 -143.842268
D(28,7,42,41) = 2.509853 143.803958
D(28,26,6,43) = 2.828987 162.089004
D(28,26,7,41) = 1.864676 106.838090
D(28,26,7,42) = -1.884139 -107.953212
D(29,30,31,56) = -3.102329 -177.750343
D(29,30,56,31) = 0.064881 3.717393
D(29,32,33,34) = 3.130996 179.392865
D(29,32,37,36) = -3.141041 -179.968384
D(29,32,37,60) = 0.003863 0.221353
D(29,55,30,31) = -0.003951 -0.226372
D(29,55,30,56) = -0.325311 -18.638943
D(30,29,32,33) = -0.005178 -0.296655
D(30,29,32,37) = 3.132810 179.496777
D(30,31,5,33) = -0.167620 -9.603912
D(30,55,29,32) = 3.137582 179.770209
D(31,5,33,32) = 0.161807 9.270880
D(31,5,33,34) = -3.047301 -174.597492
D(31,30,29,32) = 0.001620 0.092807
D(31,30,29,55) = 3.139216 179.863852
D(31,56,30,55) = 0.357485 20.482373
D(32,29,30,55) = -3.137597 -179.771045
D(32,29,30,56) = -0.033586 -1.924334
D(32,33,34,35) = 0.012082 0.692269
D(32,33,34,57) = 3.132038 179.452543
D(32,37,36,35) = 0.008192 0.469357
D(32,37,36,59) = -3.137387 -179.759027
D(33,5,31,56) = 3.024695 173.302247
D(33,32,29,55) = 3.140617 179.944124
D(33,32,37,36) = -0.003136 -0.179691
D(33,32,37,60) = -3.141417 -179.989954
D(33,34,35,36) = -0.007138 -0.409005
D(33,34,35,58) = 3.132568 179.482942
D(34,33,32,37) = -0.006983 -0.400114
D(34,35,36,37) = -0.003085 -0.176735
D(34,35,36,59) = -3.140703 -179.949009
D(35,36,37,60) = -3.136697 -179.719500
D(36,35,34,57) = -3.127899 -179.215410
D(37,32,29,55) = -0.004580 -0.262443
D(37,36,35,58) = 3.140394 179.931321
D(38,1,16,44) = 0.006433 0.368560
D(39,2,18,45) = 0.007151 0.409734
D(40,4,20,48) = -0.041334 -2.368275
D(40,4,21,47) = -0.293643 -16.824520
D(41,7,26,52) = -2.489634 -142.645543
D(41,7,28,53) = 0.029113 1.668036
D(41,7,28,54) = 2.482094 142.213534
D(42,7,26,52) = 0.044735 2.563154
D(42,7,28,53) = -2.452322 -140.507720
D(42,7,28,54) = 0.000659 0.037778
D(43,6,26,52) = 0.198266 11.359781
D(49,24,25,50) = 2.044235 117.126016
D(49,24,25,51) = -2.050547 -117.487717
D(49,24,50,51) = -1.165138 -66.757517
D(49,24,51,50) = 1.167618 66.899611
D(49,25,24,50) = -2.044235 -117.126016
D(49,25,24,51) = 2.050547 117.487717
D(49,25,50,51) = -2.017353 -115.585818
D(49,25,51,50) = 2.017038 115.567760
D(49,50,24,51) = 1.165138 66.757517
D(49,50,25,51) = 2.017353 115.585818
D(49,51,24,50) = -1.167618 -66.899611
D(49,51,25,50) = -2.017038 -115.567760
D(50,24,25,51) = 2.188403 125.386267
D(50,24,49,51) = 1.194802 68.457133
D(50,25,24,51) = -2.188403 -125.386267
D(50,25,49,51) = 2.065883 118.366371
D(50,49,24,51) = -1.194802 -68.457133
D(50,49,25,51) = -2.065883 -118.366371
D(52,26,28,53) = 2.529706 144.941462
D(52,26,28,54) = -0.005770 -0.330576
D(55,29,30,56) = 3.104011 177.846711
D(55,30,31,56) = -3.100170 -177.626649
D(57,34,35,58) = 0.011808 0.676537
D(58,35,36,59) = 0.002776 0.159047
D(59,36,37,60) = 0.000910 0.052116
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.50000
Iter |step| alpha rfo_root
------------------------------------------------
0 4.57986 1.00000 1
1 2.14033 1.59773 1
2 1.14450 2.30076 1
3 0.75607 3.11411 1
4 0.58678 4.04261 1
5 0.51711 4.75900 1
6 0.50091 4.97671 1
7 0.50000 4.98959 1
------------------------------------------------
Norm of target step-size 0.50000
Projected energy change by RFO approximation: -7285.4158767345
Back-transformation to cartesian coordinates...
Could not converge backtransformation.
Using first guess instead.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 H(8,47) = 2.172063 -307.676022 -0.000346 2.171717
2 R(1,16) = 1.387240 -2892.340414 0.003285 1.390525
3 R(1,17) = 1.388648 -8680.674465 -0.008832 1.379816
4 R(1,38) = 1.088089 -382.645436 0.000158 1.088246
5 R(2,14) = 1.393155 -7022.433759 -0.010943 1.382212
6 R(2,18) = 1.390898 -8885.699206 -0.016516 1.374383
7 R(2,39) = 1.089303 -3048.398845 -0.003924 1.085379
8 R(3,5) = 1.506510-11545.500420 -0.016696 1.489814
9 R(3,19) = 1.378861 -3219.003041 -0.003549 1.375312
10 R(3,20) = 1.388309 -4483.435046 -0.004461 1.383848
11 R(4,20) = 1.398552 -7889.443078 -0.011881 1.386672
12 R(4,21) = 1.384837 -3077.074837 -0.004199 1.380638
13 R(4,40) = 1.087400 -3303.226886 -0.003905 1.083494
14 R(5,31) = 1.394702-14428.671450 -0.019975 1.374727
15 R(5,33) = 1.440769-25443.026360 -0.032384 1.408385
16 R(6,15) = 1.420000-31496.002253 -0.044909 1.375091
17 R(6,26) = 1.493049-40790.481149 -0.046619 1.446429
18 R(6,27) = 1.233137-25717.356524 -0.033287 1.199851
19 R(7,26) = 1.501882 -6362.270280 -0.008124 1.493758
20 R(7,28) = 1.491638 -175.410952 0.002874 1.494513
21 R(7,41) = 1.084950 -530.013752 0.003057 1.088007
22 R(7,42) = 1.084972 -271.430710 0.004232 1.089204
23 R(8,9) = 1.305537 -2505.402478 -0.003004 1.302532
24 R(8,12) = 1.327996 -4115.440987 -0.005962 1.322034
25 R(9,10) = 1.301718 -369.540252 0.000402 1.302121
26 R(10,11) = 1.428866 -4328.058255 -0.008460 1.420407
27 R(10,15) = 1.417908 -613.809749 -0.002555 1.415353
28 R(11,12) = 1.464104 -2460.357248 0.001097 1.465201
29 R(11,14) = 1.495268 -1273.959674 0.000961 1.496228
30 R(12,13) = 1.468517 -209.229909 0.002110 1.470627
31 R(13,19) = 1.387245 3017.940639 0.006872 1.394118
32 R(13,21) = 1.377000 -616.234957 0.000279 1.377279
33 R(14,16) = 1.385403 -1105.600665 -0.000334 1.385069
34 R(15,43) = 1.014116 -1358.076576 -0.001190 1.012925
35 R(16,44) = 1.088120 -370.415349 0.000155 1.088275
36 R(17,18) = 1.393961 -6389.729257 -0.011213 1.382748
37 R(17,24) = 1.376724 -7636.973769 -0.005585 1.371139
38 R(18,45) = 1.085127 -995.705259 -0.000152 1.084975
39 R(19,46) = 1.089635 -236.201964 0.000178 1.089812
40 R(20,23) = 1.366001 -2308.064988 -0.002161 1.363840
41 R(21,22) = 1.378976 -110.624477 -0.000078 1.378898
42 R(22,47) = 0.981015 -533.408381 -0.000483 0.980532
43 R(23,48) = 0.978667 -12.353183 0.000076 0.978742
44 R(24,25) = 1.382868 -9706.387955 0.030111 1.412979
45 R(25,49) = 1.095189 -147.869552 0.037408 1.132597
46 R(25,50) = 1.095521 58.853187 0.006084 1.101605
47 R(25,51) = 1.096130-77982.579571 -0.031540 1.064590
48 R(26,28) = 1.494760 -4802.848388 0.001356 1.496116
49 R(26,52) = 1.079091 -4256.908922 -0.000763 1.078328
50 R(28,53) = 1.084623 155.192487 0.006119 1.090742
51 R(28,54) = 1.085832 -735.230288 0.004608 1.090440
52 R(29,30) = 1.345680 -2733.748235 -0.002424 1.343256
53 R(29,32) = 1.424877 -7576.688371 -0.010205 1.414672
54 R(29,55) = 1.085912 -1607.737245 -0.002184 1.083728
55 R(30,31) = 1.355395 -499.210216 -0.000691 1.354703
56 R(31,56) = 1.084400 140.818341 0.001371 1.085771
57 R(32,33) = 1.376836 -5076.492784 -0.007270 1.369566
58 R(32,37) = 1.436697-11017.382192 -0.012896 1.423801
59 R(33,34) = 1.422208 -4495.775031 -0.006506 1.415702
60 R(34,35) = 1.401937 -2119.612665 -0.001175 1.400762
61 R(34,57) = 1.087843 -2127.365127 -0.002848 1.084995
62 R(35,36) = 1.401008 -4620.257063 -0.005615 1.395392
63 R(35,58) = 1.089448 -69.504261 0.000445 1.089893
64 R(36,37) = 1.389655-12282.246240 -0.016572 1.373082
65 R(36,59) = 1.088326 -2132.210935 -0.001743 1.086583
66 R(37,60) = 1.088546-70624.255052 -0.099356 0.989189
67 B(1,16,14) = 119.573534 8.282585 0.130191 119.703725
68 B(1,16,44) = 119.360300 -1.763333 -0.015182 119.345118
69 B(1,17,18) = 120.463785 10.202972 0.058452 120.522237
70 B(1,17,24) = 119.473765 81.996597 3.439933 122.913698
71 B(2,14,11) = 119.507210 28.932672 0.411556 119.918767
72 B(2,14,16) = 120.074602 -9.292896 -0.269024 119.805577
73 B(2,18,17) = 118.818874 24.322170 0.719552 119.538426
74 B(2,18,45) = 117.631627 1.147248 -0.070802 117.560824
75 B(3,5,31) = 118.579522 -21.656547 -0.377662 118.201860
76 B(3,5,33) = 120.590274 15.907713 0.267235 120.857509
77 B(3,19,13) = 120.838946 -0.989603 -0.203147 120.635799
78 B(3,19,46) = 118.760167 8.386308 0.260772 119.020939
79 B(3,20,4) = 119.987840 44.327646 0.757158 120.744999
80 B(3,20,23) = 121.608588 -22.077154 -0.350185 121.258403
81 B(4,20,23) = 118.312627 -21.659216 -0.397052 117.915575
82 B(4,21,13) = 118.980951 -5.132160 -0.015174 118.965778
83 B(4,21,22) = 121.482835 -18.019370 -0.375899 121.106936
84 B(5,3,19) = 115.424851 23.515198 0.410274 115.835125
85 B(5,3,20) = 125.594057 -0.763685 -0.129060 125.464997
86 B(5,31,30) = 120.172076 25.776170 0.448336 120.620412
87 B(5,31,56) = 122.976747 -43.925807 -0.721904 122.254842
88 B(5,33,32) = 118.831022 46.185060 0.652847 119.483869
89 B(5,33,34) = 121.969661 109.430278 1.804171 123.773832
90 B(6,15,10) = 124.553095 42.849615 0.877004 125.430099
91 B(6,15,43) = 117.845131 5.395390 0.036334 117.881465
92 B(6,26,7) = 109.911399 -44.686468 -0.655595 109.255804
93 B(6,26,28) = 111.763536 -33.040374 -0.318096 111.445439
94 B(6,26,52) = 120.363024 48.988656 0.674216 121.037240
95 B(7,26,28) = 59.704577 20.263464 0.276581 59.981158
96 B(7,26,52) = 119.463576 -16.821225 -0.349076 119.114500
97 B(7,28,26) = 60.385002 -14.585013 -0.453874 59.931128
98 B(7,28,53) = 118.040259 0.116410 0.059127 118.099387
99 B(7,28,54) = 117.831059 5.905911 0.059005 117.890063
100 B(8,9,10) = 113.384457 -1.458502 0.031089 113.415546
101 B(8,12,11) = 107.347847 -14.243958 -0.244273 107.103574
102 B(8,12,13) = 129.521913 30.511361 0.627979 130.149891
103 B(9,8,12) = 109.218176 11.812905 0.131298 109.349474
104 B(9,10,11) = 107.300327 -16.605493 -0.184734 107.115593
105 B(9,10,15) = 124.744504 0.329190 0.045377 124.789881
106 B(10,11,12) = 102.742881 20.763432 0.269192 103.012073
107 B(10,11,14) = 131.464931 -28.238223 -0.278762 131.186169
108 B(10,15,43) = 116.815244 -50.272871 -0.941279 115.873966
109 B(11,10,15) = 127.679496 18.535155 0.170967 127.850462
110 B(11,12,13) = 123.081670 -15.107970 -0.360015 122.721655
111 B(11,14,16) = 120.329309 -20.869014 -0.178051 120.151258
112 B(12,11,14) = 125.791150 7.401863 0.008311 125.799461
113 B(12,13,19) = 117.053191 43.417154 0.843733 117.896924
114 B(12,13,21) = 122.283336 -31.348340 -0.658951 121.624384
115 B(13,19,46) = 120.324885 -6.579342 -0.030732 120.294153
116 B(13,21,22) = 119.477784 23.695461 0.405722 119.883506
117 B(14,2,18) = 120.653024 -8.059749 0.024852 120.677876
118 B(14,2,39) = 120.732525 -4.989243 -0.153635 120.578890
119 B(14,16,44) = 121.066022 -6.435125 -0.120062 120.945961
120 B(15,6,26) = 116.170516 401.475564 6.594499 122.765015
121 B(15,6,27) = 120.037229 11.729854 0.216297 120.253526
122 B(16,1,17) = 120.379857 -23.536945 -0.647621 119.732236
123 B(16,1,38) = 119.782384 -2.748077 0.080898 119.863281
124 B(17,1,38) = 119.835632 25.916799 0.534477 120.370110
125 B(17,18,45) = 123.548175 -25.226605 -0.648652 122.899523
126 B(17,24,25) = 118.738415 -267.069791 -9.489392 109.249024
127 B(18,2,39) = 118.578964 14.958453 0.163497 118.742461
128 B(18,17,24) = 120.062250 -92.278780 -3.514518 116.547732
129 B(19,3,20) = 118.980006 -22.779213 -0.282821 118.697185
130 B(19,13,21) = 120.651282 -11.333663 -0.173294 120.477988
131 B(20,4,21) = 120.541934 -4.520178 -0.098369 120.443565
132 B(20,4,40) = 119.683470 -11.445977 -0.221428 119.462041
133 B(20,23,48) = 109.175833 1.090420 -0.000491 109.175342
134 B(21,4,40) = 119.774370 15.925199 0.317275 120.091645
135 B(21,22,47) = 109.761015 0.211622 0.015069 109.776084
136 B(24,25,49) = 108.254392 36.583883 2.108653 110.363045
137 B(24,25,50) = 111.856821 38.948524 2.184992 114.041813
138 B(24,25,51) = 112.417912 -130.162058 -8.258301 104.159610
139 B(26,6,27) = 122.661595 -410.573541 -6.794425 115.867171
140 B(26,7,28) = 59.910422 -5.678451 0.177293 60.087714
141 B(26,7,41) = 120.004497 -9.405181 -0.319681 119.684815
142 B(26,7,42) = 117.716471 3.449469 -0.110039 117.606433
143 B(26,28,53) = 121.304477 1.946692 0.080430 121.384907
144 B(26,28,54) = 117.482574 3.466530 0.071814 117.554389
145 B(28,7,41) = 117.888711 -9.306819 -0.335911 117.552800
146 B(28,7,42) = 117.987497 9.096697 0.015308 118.002804
147 B(28,26,52) = 120.770694 -1.403936 -0.021210 120.749484
148 B(29,30,31) = 121.120658 -66.809093 -1.135481 119.985177
149 B(29,32,33) = 118.550935 -36.739952 -0.545385 118.005549
150 B(29,32,37) = 120.618702 -127.317609 -2.106052 118.512649
151 B(30,29,32) = 121.489370 17.539125 0.317123 121.806493
152 B(30,29,55) = 116.681943 -16.092350 -0.271987 116.409955
153 B(30,31,56) = 116.791294 18.951848 0.284201 117.075495
154 B(31,5,33) = 119.151347 25.837687 0.445788 119.597135
155 B(32,29,55) = 121.828277 -1.491216 -0.045891 121.782386
156 B(32,33,34) = 119.088242 -150.578460 -2.384419 116.703823
157 B(32,37,36) = 119.683145 -80.134293 -1.304229 118.378916
158 B(32,37,60) = 120.387590 22.863664 0.128479 120.516069
159 B(33,32,37) = 120.830036 164.170116 2.649696 123.479732
160 B(33,34,35) = 120.027635 57.219528 0.913285 120.940920
161 B(33,34,57) = 121.862459 -33.174950 -0.548381 121.314078
162 B(34,35,36) = 120.772954 -28.901021 -0.473305 120.299649
163 B(34,35,58) = 119.612302 7.262051 0.152773 119.765075
164 B(35,34,57) = 118.098726 -24.376244 -0.373222 117.725504
165 B(35,36,37) = 119.593931 37.893948 0.583744 120.177676
166 B(35,36,59) = 120.060798 -16.182073 -0.271598 119.789200
167 B(36,35,58) = 119.614657 21.652288 0.320610 119.935267
168 B(36,37,60) = 119.928993 57.323431 1.175952 121.104945
169 B(37,36,59) = 120.344876 -21.707864 -0.312272 120.032605
170 B(41,7,42) = 113.390660 6.094317 0.392574 113.783234
171 B(49,25,50) = 106.574603 21.439564 -1.133616 105.440988
172 B(49,25,51) = 106.603615 29.648154 5.321170 111.924785
173 B(50,25,51) = 110.785246 12.445592 0.296094 111.081339
174 B(53,28,54) = 112.531738 -1.269331 0.008676 112.540414
175 D(1,16,14,2) = -2.091741 12.178091 1.304260 -0.787481
176 D(1,16,14,11) = -178.647163 17.406537 1.917178 -176.729985
177 D(1,17,18,2) = 0.272989 8.124525 0.792408 1.065397
178 D(1,17,18,45) = -179.297991 -0.903337 -0.049616 -179.347607
179 D(1,17,24,25) = -167.744479 24.930846 4.834067 -162.910412
180 D(2,14,11,10) = 126.549969 -2.496864 0.109842 126.659810
181 D(2,14,11,12) = -53.013106 1.001752 0.321122 -52.691983
182 D(2,14,16,44) = 178.047162 2.866802 0.330648 178.377810
183 D(2,18,17,24) = -179.563607 15.528308 2.056886 -177.506721
184 D(3,5,31,30) = -174.933840 -4.879912 -0.416538 -175.350377
185 D(3,5,31,56) = 7.972319 -9.478975 -0.695016 7.277303
186 D(3,5,33,32) = 174.298713 -1.602762 -0.087343 174.211370
187 D(3,5,33,34) = -9.569659 17.135542 1.447959 -8.121699
188 D(3,19,13,12) = 179.919579 -12.195667 -1.477439 178.442140
189 D(3,19,13,21) = -1.322031 -3.697490 -0.536097 -1.858129
190 D(3,20,4,21) = -0.623665 -5.180623 -0.548812 -1.172477
191 D(3,20,4,40) = 179.549648 -1.584336 -0.119546 179.430102
192 D(3,20,23,48) = -5.162280 1.208691 0.106465 -5.055815
193 D(4,20,3,5) = -179.595551 2.233832 0.079977 -179.515574
194 D(4,20,3,19) = 0.801989 3.377060 0.306008 1.107996
195 D(4,20,23,48) = 178.307177 -1.731285 -0.113014 178.194162
196 D(4,21,13,12) = -179.821154 11.081108 1.292408 -178.528745
197 D(4,21,13,19) = 1.486802 1.908835 0.296107 1.782909
198 D(4,21,22,47) = -165.237657 -1.579138 -0.201110 -165.438767
199 D(5,3,19,13) = -179.487380 2.112134 0.442400 -179.044980
200 D(5,3,19,46) = 3.672724 -1.735167 -0.176539 3.496186
201 D(5,3,20,23) = 3.931024 -0.228132 -0.105055 3.825969
202 D(5,31,30,29) = 4.980647 -5.618668 -0.375075 4.605572
203 D(5,33,32,29) = -4.362269 16.510173 1.236811 -3.125458
204 D(5,33,32,37) = 175.844752 8.421487 0.497917 176.342668
205 D(5,33,34,35) = -175.429722 -10.136356 -0.702061 -176.131783
206 D(5,33,34,57) = 3.330552 -14.417333 -1.105208 2.225344
207 D(6,15,10,9) = 150.121980 -5.053036 -0.256732 149.865248
208 D(6,15,10,11) = -36.689559 1.080953 0.133400 -36.556158
209 D(6,26,7,28) = -104.187598 2.654366 -0.020257 -104.207854
210 D(6,26,7,41) = 2.650493 0.395048 -0.220615 2.429877
211 D(6,26,7,42) = 147.859190 0.947791 -0.151260 147.707930
212 D(6,26,28,7) = 101.037622 -6.962563 -0.537011 100.500612
213 D(6,26,28,53) = -5.652430 -5.258417 -0.366132 -6.018562
214 D(6,26,28,54) = -150.924467 -6.880567 -0.661004 -151.585472
215 D(7,26,6,15) = -125.021129 -1.189323 -0.382192 -125.403321
216 D(7,26,6,27) = 67.150524 -6.213074 -0.492664 66.657861
217 D(7,26,28,53) = -106.690052 1.704147 0.170879 -106.519173
218 D(7,26,28,54) = 108.037910 0.081996 -0.123994 107.913917
219 D(7,28,26,52) = -108.368486 2.622235 0.302146 -108.066340
220 D(8,9,10,11) = 0.019287 3.254283 0.224428 0.243715
221 D(8,9,10,15) = 174.377076 8.769300 0.564777 174.941853
222 D(8,12,11,10) = -0.747816 4.693988 0.281109 -0.466707
223 D(8,12,11,14) = 178.916502 1.966246 0.116116 179.032618
224 D(8,12,13,19) = 131.274104 5.629841 0.577499 131.851603
225 D(8,12,13,21) = -47.462445 -3.084082 -0.382044 -47.844489
226 D(9,8,12,11) = 0.795515 -3.065881 -0.166262 0.629252
227 D(9,8,12,13) = -176.687934 -9.800586 -0.870909 -177.558844
228 D(9,10,11,12) = 0.441660 -4.704950 -0.298945 0.142716
229 D(9,10,11,14) = -179.194977 -1.796328 -0.122715 -179.317692
230 D(9,10,15,43) = -19.470198 -1.953456 -0.061771 -19.531969
231 D(10,9,8,12) = -0.535222 -0.099175 -0.037046 -0.572268
232 D(10,11,12,13) = 176.935511 11.218077 0.951644 177.887155
233 D(10,11,14,16) = -56.875113 -7.994303 -0.527186 -57.402299
234 D(10,15,6,26) = 170.183113 10.873389 1.020916 171.204029
235 D(10,15,6,27) = -21.648610 2.780100 0.280694 -21.367916
236 D(11,10,15,43) = 153.718263 4.180532 0.328361 154.046625
237 D(11,12,13,19) = -45.858814 -2.106356 -0.231052 -46.089866
238 D(11,12,13,21) = 135.404636 -10.820280 -1.190594 134.214042
239 D(11,14,2,18) = 178.848852 -21.396249 -2.706643 176.142209
240 D(11,14,2,39) = -3.348652 -7.766210 -0.832824 -4.181476
241 D(11,14,16,44) = 1.491740 8.095247 0.943567 2.435307
242 D(12,11,10,15) = -173.699668 -10.101458 -0.642695 -174.342363
243 D(12,11,14,16) = 123.561813 -4.495687 -0.315905 123.245908
244 D(12,13,19,46) = -3.289872 -8.179465 -0.841535 -4.131408
245 D(12,13,21,22) = 2.916923 8.276652 0.933822 3.850745
246 D(13,12,11,14) = -3.400171 8.490335 0.786651 -2.613520
247 D(13,19,3,20) = 0.154691 1.066018 0.236052 0.390744
248 D(13,21,4,20) = -0.522502 2.397038 0.233405 -0.289098
249 D(13,21,4,40) = 179.304028 -1.213367 -0.199505 179.104523
250 D(13,21,22,47) = 11.953625 1.389975 0.176103 12.129729
251 D(14,2,18,17) = -1.337630 5.462813 1.015939 -0.321690
252 D(14,2,18,45) = 178.258787 13.927404 1.810680 180.069466
253 D(14,11,10,15) = 6.663695 -7.192836 -0.466466 6.197229
254 D(14,16,1,17) = 1.036479 1.378045 0.483227 1.519706
255 D(14,16,1,38) = -179.494925 -9.139933 -1.109637 -180.604562
256 D(15,6,26,28) = 170.643332 -1.940495 -0.443879 170.199452
257 D(15,6,26,52) = 19.914109 -7.675325 -1.053779 18.860330
258 D(16,1,17,18) = -0.127741 -11.630883 -1.537928 -1.665669
259 D(16,1,17,24) = 179.709812 -19.056170 -2.897056 176.812756
260 D(16,14,2,18) = 2.265072 -15.819578 -2.074890 0.190182
261 D(16,14,2,39) = -179.932432 -2.189539 -0.201071 -180.133504
262 D(17,1,16,44) = -179.100036 10.527712 1.441014 -177.659022
263 D(17,18,2,39) = -179.186683 -7.782425 -0.817177 -180.003860
264 D(17,24,25,49) = 172.347591 -9.708739 -0.648772 171.698819
265 D(17,24,25,50) = -70.526393 6.646056 0.685373 -69.841020
266 D(17,24,25,51) = 54.859874 -5.910189 -3.452506 51.407368
267 D(18,17,1,38) = -179.596053 -1.072316 0.065586 -179.530467
268 D(18,17,24,25) = 12.093737 17.574340 3.530640 15.624377
269 D(19,3,5,31) = 72.702108 6.454972 0.267068 72.969176
270 D(19,3,5,33) = -92.409775 -14.435221 -1.334216 -93.743991
271 D(19,3,20,23) = -175.671436 0.915097 0.120976 -175.550461
272 D(19,13,21,22) = -175.775121 -0.895621 -0.062480 -175.837600
273 D(20,3,5,31) = -106.912836 7.598980 0.489729 -106.423108
274 D(20,3,5,33) = 87.975281 -13.291213 -1.111555 86.863725
275 D(20,3,19,46) = -176.685205 -2.781283 -0.382886 -177.068090
276 D(20,4,21,22) = 176.682387 5.533571 0.618894 177.301280
277 D(21,4,20,23) = 175.964962 -2.825503 -0.369945 175.595017
278 D(21,13,19,46) = 175.468518 0.318713 0.099806 175.568324
279 D(22,21,4,40) = -3.491083 1.923167 0.185984 -3.305099
280 D(23,20,4,40) = -3.861725 0.770784 0.059321 -3.802404
281 D(24,17,1,38) = 0.241500 -8.497603 -1.293542 -1.052042
282 D(24,17,18,45) = 0.865413 6.500446 1.214862 2.080275
283 D(26,6,15,43) = -20.322945 6.541743 0.731937 -19.591008
284 D(26,7,28,53) = 111.987012 -0.628176 -0.083142 111.903870
285 D(26,7,28,54) = -107.467490 0.873451 0.108426 -107.359064
286 D(26,28,7,41) = -110.318976 2.159840 0.182253 -110.136724
287 D(26,28,7,42) = 107.505268 -0.444500 -0.073728 107.431539
288 D(27,6,15,43) = 147.845332 -1.551547 -0.008285 147.837047
289 D(27,6,26,28) = 2.814985 -6.964246 -0.554351 2.260634
290 D(27,6,26,52) = -147.914238 -12.699076 -1.164251 -149.078489
291 D(28,7,26,52) = 110.516367 2.985613 0.222459 110.738825
292 D(28,26,7,41) = 106.838090 -2.259317 -0.200359 106.637732
293 D(28,26,7,42) = -107.953212 -1.706575 -0.131003 -108.084216
294 D(29,30,31,56) = -177.750343 -1.713781 -0.139693 -177.890035
295 D(29,32,33,34) = 179.392865 -3.967331 -0.347523 179.045342
296 D(29,32,37,36) = -179.968384 -0.028487 -0.031616 -180.000000
297 D(29,32,37,60) = 0.221353 -4.282651 -0.127316 0.094037
298 D(30,29,32,33) = -0.296655 -6.372177 -0.438385 -0.735040
299 D(30,29,32,37) = 179.496777 1.842134 0.273041 179.769819
300 D(30,31,5,33) = -9.603912 15.389768 1.138961 -8.464951
301 D(31,5,33,32) = 9.270880 -21.008752 -1.589483 7.681397
302 D(31,5,33,34) = -174.597492 -2.270449 -0.054181 -174.651672
303 D(31,30,29,32) = 0.092807 0.175005 -0.030339 0.062468
304 D(31,30,29,55) = 179.863852 -2.671081 -0.187601 179.676251
305 D(32,33,34,35) = 0.692269 10.346568 0.902578 1.594847
306 D(32,33,34,57) = 179.452543 6.065591 0.499430 179.951974
307 D(32,37,36,35) = 0.469357 -2.316039 -0.102369 0.366988
308 D(32,37,36,59) = -179.759027 -2.058151 -0.136937 -179.895964
309 D(33,5,31,56) = 173.302247 10.790705 0.860482 174.162729
310 D(33,32,29,55) = 179.944124 -3.372195 -0.272238 179.671886
311 D(33,32,37,36) = -0.179691 8.274495 0.713534 0.533843
312 D(33,32,37,60) = -179.989954 4.020330 0.618401 -179.371552
313 D(33,34,35,36) = -0.409005 -4.870592 -0.376839 -0.785844
314 D(33,34,35,58) = 179.482942 -2.980003 -0.303450 179.179492
315 D(34,33,32,37) = -0.400114 -12.056017 -1.086418 -1.486532
316 D(34,35,36,37) = -0.176735 0.657219 -0.051202 -0.227937
317 D(34,35,36,59) = -179.949009 0.403121 -0.016618 -179.965627
318 D(35,36,37,60) = -179.719500 1.903573 -0.008698 -179.728198
319 D(36,35,34,57) = -179.215410 -0.712616 0.015158 -179.200252
320 D(37,32,29,55) = -0.262443 4.842115 0.439188 0.176745
321 D(37,36,35,58) = 179.931321 -1.229876 -0.124534 179.806787
322 D(38,1,16,44) = 0.368560 0.009734 -0.151850 0.216710
323 D(39,2,18,45) = 0.409734 0.682166 -0.022437 0.387297
324 D(41,7,26,52) = -142.645543 0.726295 0.022100 -142.623443
325 D(41,7,28,53) = 1.668036 1.531664 0.099111 1.767147
326 D(41,7,28,54) = 142.213534 3.033291 0.290678 142.504212
327 D(42,7,26,52) = 2.563154 1.279038 0.091455 2.654609
328 D(42,7,28,53) = -140.507720 -1.072676 -0.156870 -140.664590
329 D(42,7,28,54) = 0.037778 0.428951 0.034697 0.072475
330 D(52,26,28,53) = 144.941462 4.326382 0.473026 145.414487
331 D(52,26,28,54) = -0.330576 2.704231 0.178153 -0.152423
332 D(57,34,35,58) = 0.676537 1.177973 0.088546 0.765084
333 D(58,35,36,59) = 0.159047 -1.483973 -0.089949 0.069097
334 D(59,36,37,60) = 0.052116 2.161461 -0.043266 0.008850
335 R(2,13) = 3.274491 -4799.788938 -0.011978 3.262513
336 R(2,19) = 3.250382 -8067.175879 -0.018370 3.232012
337 R(2,27) = 3.548815 6293.658112 0.013876 3.562691
338 R(6,14) = 3.320730 -1984.962965 -0.002848 3.317881
339 R(6,16) = 3.344946 6309.846625 0.010694 3.355640
340 R(8,22) = 3.012074 -1576.397082 -0.001201 3.010874
341 R(11,27) = 3.136485-12449.932020 -0.018372 3.118113
342 R(14,19) = 3.097203 1985.033202 0.005951 3.103155
343 R(14,27) = 2.988805 -349.973780 -0.001251 2.987555
344 R(15,16) = 3.508364 -8366.920819 -0.007169 3.501194
345 R(16,19) = 3.789868 973.619786 0.006454 3.796322
346 R(16,27) = 3.286364 2806.860666 0.002719 3.289083
347 R(19,34) = 3.656551 2467.747352 0.009465 3.666016
348 R(20,34) = 3.560279 -5703.170723 -0.006578 3.553701
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
--------------------------------------------------------------------------------------------- ~
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~
--------------------------------------------------------------------------------------------- ~
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~
--------------------------------------------------------------------------------------------- ~
1 -14516.98319746 -1.45e+04 9.47e+03 1.04e+03 o 1.88e-01 2.58e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -4.2612754458 -7.2703759390 -23.3418932942
C -1.6581918418 -7.8946701309 -24.0189621936
C -2.1274402286 -11.8262711823 -24.7422664487
C 0.2537768815 -12.1437753992 -24.9122273088
C -3.5460529514 -11.9854788109 -25.1685712578
C -1.5915714314 -6.0221731867 -20.2044686506
C -3.4865351110 -4.5563417100 -20.1095802374
N 0.2217120408 -10.2466657115 -20.8175627546
O 0.0214119029 -9.2707674754 -19.9784605168
C -0.7903784717 -8.3583581727 -20.4301501691
C -1.1944854556 -8.7647250846 -21.7298113359
C -0.4849195834 -10.0332993482 -21.9143404648
C -0.6347369580 -10.8596696234 -23.1215736586
C -2.1002502272 -8.1152730546 -22.7280604218
N -1.2547044715 -7.2493142202 -19.6833930077
C -3.4076624148 -7.8111052834 -22.3866361564
C -3.8082158310 -7.0706413366 -24.6298120712
C -2.5021227323 -7.3719042222 -24.9694482722
C -1.9242093738 -11.0883052885 -23.5996440390
C -1.0274690865 -12.3441114518 -25.4032806243
C 0.4553778262 -11.4018187118 -23.7654850135
O 1.7175657036 -11.2399781659 -23.2344021952
O -1.1608967947 -13.0064860714 -26.5879820274
O -4.6110063606 -6.6019920434 -25.6377393434
C -4.0010888468 -6.8729097957 -26.8831760383
C -2.2330426300 -4.9887238475 -19.4217462301
O -1.1634573822 -5.6805577611 -21.2720166614
C -2.2712877489 -3.6878829036 -20.1597932191
C -6.2146817890 -12.0578434679 -25.7296986556
N -5.5021395281 -10.9597508693 -26.0310488010
C -4.1866633564 -10.8979606842 -25.7133615957
C -5.6306565362 -13.1706244361 -25.0801381760
C -4.2972620734 -13.1093827868 -24.7735108501
C -3.7460498792 -14.2291462665 -24.1052994225
C -4.5318417598 -15.3506906204 -23.8106729730
C -5.8828171774 -15.3749554078 -24.1590925043
C -6.4524980677 -14.2964012703 -24.7895995720
H -5.2918028855 -7.0395861534 -23.0791589335
H -0.6356703236 -8.1264506596 -24.2996322157
H 1.0994703195 -12.5664658258 -25.4414677554
H -3.7924956711 -5.0475520505 -21.0309161553
H -4.3194510851 -4.2348108517 -19.4856939231
H -1.1814646709 -7.3324747260 -18.6765472847
H -3.7827461619 -8.0016272370 -21.3829652452
H -2.1026575315 -7.2205801857 -25.9667946765
H -2.7885336022 -10.7187802437 -23.0482041305
H 1.6506160553 -10.8945063937 -22.3191922450
H -2.1121425283 -13.1012479438 -26.7979540158
H -4.7127497926 -6.6330623313 -27.7309894425
H -3.0977289867 -6.2740384558 -27.0802242638
H -3.7702081703 -7.9112523670 -26.8396974303
H -2.2067564204 -5.0105529349 -18.3439601074
H -1.7675569669 -3.5641501504 -21.1193055998
H -2.2740340712 -2.7720312493 -19.5679595396
H -7.2627241752 -12.0430130315 -26.0051146598
H -3.6647017342 -9.9749440682 -25.9468038807
H -2.6976572280 -14.2602865669 -23.8275990295
H -4.0844611036 -16.2077304219 -23.3074823462
H -6.4847901537 -16.2490212078 -23.9260665474
H -7.4096859208 -14.2973032027 -25.0391714103
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -4.261275445848 -7.270375939009 -23.341893294229
C -1.658191841769 -7.894670130875 -24.018962193648
C -2.127440228564 -11.826271182269 -24.742266448669
C 0.253776881477 -12.143775399216 -24.912227308807
C -3.546052951355 -11.985478810894 -25.168571257753
C -1.591571431423 -6.022173186668 -20.204468650621
C -3.486535110999 -4.556341709959 -20.109580237425
N 0.221712040824 -10.246665711454 -20.817562754594
O 0.021411902889 -9.270767475441 -19.978460516848
C -0.790378471717 -8.358358172667 -20.430150169119
C -1.194485455639 -8.764725084647 -21.729811335894
C -0.484919583354 -10.033299348231 -21.914340464804
C -0.634736958026 -10.859669623392 -23.121573658629
C -2.100250227225 -8.115273054550 -22.728060421808
N -1.254704471483 -7.249314220230 -19.683393007717
C -3.407662414750 -7.811105283390 -22.386636156357
C -3.808215831029 -7.070641336642 -24.629812071208
C -2.502122732290 -7.371904222248 -24.969448272160
C -1.924209373833 -11.088305288496 -23.599644039016
C -1.027469086469 -12.344111451765 -25.403280624317
C 0.455377826172 -11.401818711799 -23.765485013541
O 1.717565703598 -11.239978165900 -23.234402195201
O -1.160896794678 -13.006486071352 -26.587982027374
O -4.611006360579 -6.601992043430 -25.637739343401
C -4.001088846768 -6.872909795724 -26.883176038270
C -2.233042630015 -4.988723847453 -19.421746230057
O -1.163457382179 -5.680557761093 -21.272016661359
C -2.271287748863 -3.687882903565 -20.159793219134
C -6.214681789041 -12.057843467927 -25.729698655622
N -5.502139528120 -10.959750869252 -26.031048800969
C -4.186663356374 -10.897960684212 -25.713361595749
C -5.630656536195 -13.170624436143 -25.080138176029
C -4.297262073387 -13.109382786768 -24.773510850091
C -3.746049879171 -14.229146266504 -24.105299422464
C -4.531841759751 -15.350690620391 -23.810672972985
C -5.882817177440 -15.374955407755 -24.159092504349
C -6.452498067656 -14.296401270272 -24.789599571991
H -5.291802885516 -7.039586153388 -23.079158933493
H -0.635670323611 -8.126450659553 -24.299632215664
H 1.099470319501 -12.566465825783 -25.441467755442
H -3.792495671135 -5.047552050476 -21.030916155254
H -4.319451085121 -4.234810851654 -19.485693923083
H -1.181464670895 -7.332474725986 -18.676547284676
H -3.782746161912 -8.001627237009 -21.382965245228
H -2.102657531548 -7.220580185655 -25.966794676485
H -2.788533602163 -10.718780243660 -23.048204130480
H 1.650616055274 -10.894506393736 -22.319192245019
H -2.112142528302 -13.101247943843 -26.797954015812
H -4.712749792583 -6.633062331285 -27.730989442504
H -3.097728986673 -6.274038455793 -27.080224263834
H -3.770208170268 -7.911252366955 -26.839697430260
H -2.206756420441 -5.010552934850 -18.343960107396
H -1.767556966878 -3.564150150449 -21.119305599751
H -2.274034071212 -2.772031249348 -19.567959539598
H -7.262724175231 -12.043013031459 -26.005114659776
H -3.664701734176 -9.974944068192 -25.946803880658
H -2.697657227991 -14.260286566921 -23.827599029472
H -4.084461103641 -16.207730421942 -23.307482346218
H -6.484790153691 -16.249021207768 -23.926066547353
H -7.409685920758 -14.297303202709 -25.039171410334
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1249.gene.com
*** at Mon Aug 14 14:40:49 2017
=> Loading Basis Set <=
Name: 6-31G*
Role: ORBITAL
Keyword: BASIS
atoms 1-7, 10-14, 16-21, 25-26, 28-29, 31-37 entry C line 103 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
atoms 8, 15, 30 entry N line 120 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
atoms 9, 22-24, 27 entry O line 137 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
atoms 38-60 entry H line 36 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-31gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RKS Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -4.261275445848 -7.270375939009 -23.341893294229 12.000000000000
C -1.658191841769 -7.894670130875 -24.018962193648 12.000000000000
C -2.127440228564 -11.826271182269 -24.742266448669 12.000000000000
C 0.253776881477 -12.143775399216 -24.912227308807 12.000000000000
C -3.546052951355 -11.985478810894 -25.168571257753 12.000000000000
C -1.591571431423 -6.022173186668 -20.204468650621 12.000000000000
C -3.486535110999 -4.556341709959 -20.109580237425 12.000000000000
N 0.221712040824 -10.246665711454 -20.817562754594 14.003074004780
O 0.021411902889 -9.270767475441 -19.978460516848 15.994914619560
C -0.790378471717 -8.358358172667 -20.430150169119 12.000000000000
C -1.194485455639 -8.764725084647 -21.729811335894 12.000000000000
C -0.484919583354 -10.033299348231 -21.914340464804 12.000000000000
C -0.634736958026 -10.859669623392 -23.121573658629 12.000000000000
C -2.100250227225 -8.115273054550 -22.728060421808 12.000000000000
N -1.254704471483 -7.249314220230 -19.683393007717 14.003074004780
C -3.407662414750 -7.811105283390 -22.386636156357 12.000000000000
C -3.808215831029 -7.070641336642 -24.629812071208 12.000000000000
C -2.502122732290 -7.371904222248 -24.969448272160 12.000000000000
C -1.924209373833 -11.088305288496 -23.599644039016 12.000000000000
C -1.027469086469 -12.344111451765 -25.403280624317 12.000000000000
C 0.455377826172 -11.401818711799 -23.765485013541 12.000000000000
O 1.717565703598 -11.239978165900 -23.234402195201 15.994914619560
O -1.160896794678 -13.006486071352 -26.587982027374 15.994914619560
O -4.611006360579 -6.601992043430 -25.637739343401 15.994914619560
C -4.001088846768 -6.872909795724 -26.883176038270 12.000000000000
C -2.233042630015 -4.988723847453 -19.421746230057 12.000000000000
O -1.163457382179 -5.680557761093 -21.272016661359 15.994914619560
C -2.271287748863 -3.687882903565 -20.159793219134 12.000000000000
C -6.214681789041 -12.057843467927 -25.729698655622 12.000000000000
N -5.502139528120 -10.959750869252 -26.031048800969 14.003074004780
C -4.186663356374 -10.897960684212 -25.713361595749 12.000000000000
C -5.630656536195 -13.170624436143 -25.080138176029 12.000000000000
C -4.297262073387 -13.109382786768 -24.773510850091 12.000000000000
C -3.746049879171 -14.229146266504 -24.105299422464 12.000000000000
C -4.531841759751 -15.350690620391 -23.810672972985 12.000000000000
C -5.882817177440 -15.374955407755 -24.159092504349 12.000000000000
C -6.452498067656 -14.296401270272 -24.789599571991 12.000000000000
H -5.291802885516 -7.039586153388 -23.079158933493 1.007825032070
H -0.635670323611 -8.126450659553 -24.299632215664 1.007825032070
H 1.099470319501 -12.566465825783 -25.441467755442 1.007825032070
H -3.792495671135 -5.047552050476 -21.030916155254 1.007825032070
H -4.319451085121 -4.234810851654 -19.485693923083 1.007825032070
H -1.181464670895 -7.332474725986 -18.676547284676 1.007825032070
H -3.782746161912 -8.001627237009 -21.382965245228 1.007825032070
H -2.102657531548 -7.220580185655 -25.966794676485 1.007825032070
H -2.788533602163 -10.718780243660 -23.048204130480 1.007825032070
H 1.650616055274 -10.894506393736 -22.319192245019 1.007825032070
H -2.112142528302 -13.101247943843 -26.797954015812 1.007825032070
H -4.712749792583 -6.633062331285 -27.730989442504 1.007825032070
H -3.097728986673 -6.274038455793 -27.080224263834 1.007825032070
H -3.770208170268 -7.911252366955 -26.839697430260 1.007825032070
H -2.206756420441 -5.010552934850 -18.343960107396 1.007825032070
H -1.767556966878 -3.564150150449 -21.119305599751 1.007825032070
H -2.274034071212 -2.772031249348 -19.567959539598 1.007825032070
H -7.262724175231 -12.043013031459 -26.005114659776 1.007825032070
H -3.664701734176 -9.974944068192 -25.946803880658 1.007825032070
H -2.697657227991 -14.260286566921 -23.827599029472 1.007825032070
H -4.084461103641 -16.207730421942 -23.307482346218 1.007825032070
H -6.484790153691 -16.249021207768 -23.926066547353 1.007825032070
H -7.409685920758 -14.297303202709 -25.039171410334 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00335 B = 0.00005 C = 0.00005 [cm^-1]
Rotational constants: A = 100.29654 B = 1.55247 C = 1.54696 [MHz]
Nuclear repulsion = 3946.417556033788969
Charge = 0
Multiplicity = 1
Electrons = 258
Nalpha = 129
Nbeta = 129
==> 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: 6-31G*
Blend: 6-31G*
Number of shells: 268
Number of basis function: 601
Number of Cartesian functions: 601
Spherical Harmonics?: false
Max angular momentum: 2
==> DFT Potential <==
=> Composite Functional: M06-2X <=
M06-2X Hyb-GGA Exchange-Correlation Functional
Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)
Deriv = 1
GGA = TRUE
Meta = TRUE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 Worker for hyb_mgga_m06_2x
=> Exact (HF) Exchange <=
0.5400 HF
=> Correlation Functionals <=
1.0000 Worker for hyb_mgga_xc_m06_2x
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1334104
Total Blocks = 11164
Max Points = 200
Max Functions = 373
=> Loading Basis Set <=
Name: (6-31G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-7, 10-14, 16-21, 25-26, 28-29, 31-37 entry C line 121 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 8, 15, 30 entry N line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 9, 22-24, 27 entry O line 221 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 38-60 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvdz-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 601 601 0 0 0 0
-------------------------------------------------------
Total 601 601 129 129 129 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-31G* AUX)
Blend: CC-PVDZ-JKFIT
Number of shells: 1095
Number of basis function: 3572
Number of Cartesian functions: 3572
Spherical Harmonics?: false
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 3.0036653919E-04.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -13045.90543332854941 -1.30459e+04 3.85584e+01
@DF-RKS iter 1: 129882.97053733715438 1.42929e+05 6.27055e+01
@DF-RKS iter 2: 248919.32298095669830 1.19036e+05 1.28728e+02 DIIS
@DF-RKS iter 3: 157982.09630257249228 -9.09372e+04 6.74676e+01 DIIS
@DF-RKS iter 4: -1827.37196277182306 -1.59809e+05 7.71873e+01 DIIS
@DF-RKS iter 5: -77099.60830888630881 -7.52722e+04 7.49161e+00 DIIS
@DF-RKS iter 6: 94296.28998347868037 1.71396e+05 8.64587e+01 DIIS
@DF-RKS iter 7: 93922.85810983205738 -3.73432e+02 8.64498e+01 DIIS
@DF-RKS iter 8: 94658.01030994244502 7.35152e+02 8.64445e+01 DIIS
@DF-RKS iter 9: 94754.97200411377707 9.69617e+01 8.64630e+01 DIIS
@DF-RKS iter 10: 94734.99651005479973 -1.99755e+01 8.64920e+01 DIIS
@DF-RKS iter 11: 94318.09148182232457 -4.16905e+02 8.64808e+01 DIIS
@DF-RKS iter 12: 92988.98126053989108 -1.32911e+03 8.64337e+01 DIIS
@DF-RKS iter 13: 93538.10201611770026 5.49121e+02 8.64579e+01 DIIS
@DF-RKS iter 14: 93216.13107944653893 -3.21971e+02 8.64310e+01 DIIS
@DF-RKS iter 15: 93251.46019192252425 3.53291e+01 8.64036e+01 DIIS
@DF-RKS iter 16: 93235.20207075252256 -1.62581e+01 8.63755e+01 DIIS
@DF-RKS iter 17: 93052.88706314160663 -1.82315e+02 8.63830e+01 DIIS
@DF-RKS iter 18: 92881.28321511734976 -1.71604e+02 8.63745e+01 DIIS
@DF-RKS iter 19: 92848.32484567287611 -3.29584e+01 8.63767e+01 DIIS
@DF-RKS iter 20: 92707.48673460321152 -1.40838e+02 8.63692e+01 DIIS
@DF-RKS iter 21: 92777.19938673620345 6.97127e+01 8.63805e+01 DIIS
@DF-RKS iter 22: 92689.74957464076579 -8.74498e+01 8.63588e+01 DIIS
@DF-RKS iter 23: 92519.60329172934871 -1.70146e+02 8.63613e+01 DIIS
@DF-RKS iter 24: 92404.50264356340631 -1.15101e+02 8.63905e+01 DIIS
@DF-RKS iter 25: 92601.03644218720729 1.96534e+02 8.64625e+01 DIIS
@DF-RKS iter 26: 92548.84926787686709 -5.21872e+01 8.64395e+01 DIIS
@DF-RKS iter 27: 92503.74587658228120 -4.51034e+01 8.64221e+01 DIIS
@DF-RKS iter 28: 92496.49456241309235 -7.25131e+00 8.64192e+01 DIIS
@DF-RKS iter 29: 92497.06209956252133 5.67537e-01 8.64194e+01 DIIS
@DF-RKS iter 30: 92497.06312668185274 1.02712e-03 8.64194e+01 DIIS
@DF-RKS iter 31: 92497.05794369643263 -5.18299e-03 8.64194e+01 DIIS
@DF-RKS iter 32: 92497.05920291255461 1.25922e-03 8.64194e+01 DIIS
@DF-RKS iter 33: 92497.05891146394424 -2.91449e-04 8.64194e+01 DIIS
@DF-RKS iter 34: 92497.05890289349190 -8.57045e-06 8.64194e+01 DIIS
@DF-RKS iter 35: 92497.05890059215017 -2.30134e-06 8.64194e+01 DIIS
@DF-RKS iter 36: 92497.05889458789898 -6.00425e-06 8.64194e+01 DIIS
@DF-RKS iter 37: 92497.05889783389284 3.24599e-06 8.64194e+01 DIIS
@DF-RKS iter 38: 92497.05889753105293 -3.02840e-07 8.64194e+01 DIIS
@DF-RKS iter 39: 92497.05889848525112 9.54198e-07 8.64194e+01 DIIS
@DF-RKS iter 40: 92497.05889772949740 -7.55754e-07 8.64194e+01 DIIS
@DF-RKS iter 41: 92497.05889917384775 1.44435e-06 8.64194e+01 DIIS
@DF-RKS iter 42: 92497.05889825924532 -9.14602e-07 8.64194e+01 DIIS
@DF-RKS iter 43: 92497.05889703682624 -1.22242e-06 8.64194e+01 DIIS
@DF-RKS iter 44: 92497.05889640617534 -6.30651e-07 8.64194e+01 DIIS
@DF-RKS iter 45: 92497.05889830476372 1.89859e-06 8.64194e+01 DIIS
@DF-RKS iter 46: 92497.05890002068190 1.71592e-06 8.64194e+01 DIIS
@DF-RKS iter 47: 92497.05889872493572 -1.29575e-06 8.64194e+01 DIIS
@DF-RKS iter 48: 92497.05889675396611 -1.97097e-06 8.64194e+01 DIIS
@DF-RKS iter 49: 92497.05889829673106 1.54276e-06 8.64194e+01 DIIS
@DF-RKS iter 50: 92497.05889620521339 -2.09152e-06 8.64194e+01 DIIS
@DF-RKS iter 51: 92497.05889809493965 1.88973e-06 8.64194e+01 DIIS
@DF-RKS iter 52: 92497.05889657970692 -1.51523e-06 8.64194e+01 DIIS
@DF-RKS iter 53: 92497.05889718634717 6.06640e-07 8.64194e+01 DIIS
@DF-RKS iter 54: 92497.05889740861312 2.22266e-07 8.64194e+01 DIIS
@DF-RKS iter 55: 92497.05889753530209 1.26689e-07 8.62757e+01 DIIS
@DF-RKS iter 56: 92497.05889802117599 4.85874e-07 8.64194e+01 DIIS
@DF-RKS iter 57: 92497.05889868708618 6.65910e-07 8.64194e+01 DIIS
@DF-RKS iter 58: 92497.05889952213329 8.35047e-07 8.64194e+01 DIIS
@DF-RKS iter 59: 92497.05889718115213 -2.34098e-06 8.64194e+01 DIIS
@DF-RKS iter 60: 92497.05889798919088 8.08039e-07 8.64194e+01 DIIS
@DF-RKS iter 61: 92497.05889560400101 -2.38519e-06 8.64194e+01 DIIS
@DF-RKS iter 62: 92497.05889801187732 2.40788e-06 8.64194e+01 DIIS
@DF-RKS iter 63: 92497.05889754950476 -4.62373e-07 8.64194e+01 DIIS
@DF-RKS iter 64: 92497.05889925386873 1.70436e-06 8.64194e+01 DIIS
@DF-RKS iter 65: 92497.05889769362693 -1.56024e-06 8.64194e+01 DIIS
@DF-RKS iter 66: 92497.05889848771039 7.94083e-07 8.64194e+01 DIIS
@DF-RKS iter 67: 92497.05889683309942 -1.65461e-06 8.64194e+01 DIIS
@DF-RKS iter 68: 92497.05889530754939 -1.52555e-06 8.64194e+01 DIIS
@DF-RKS iter 69: 92497.05889741973078 2.11218e-06 8.64194e+01 DIIS
@DF-RKS iter 70: 92497.05890003709646 2.61737e-06 8.64194e+01 DIIS
@DF-RKS iter 71: 92497.05889752048824 -2.51661e-06 8.64194e+01 DIIS
@DF-RKS iter 72: 92497.05889594276960 -1.57772e-06 8.64194e+01 DIIS
@DF-RKS iter 73: 92497.05889976239996 3.81963e-06 8.64194e+01 DIIS
@DF-RKS iter 74: 92497.05889824629412 -1.51611e-06 8.64194e+01 DIIS
@DF-RKS iter 75: 92497.05889703979483 -1.20650e-06 8.64194e+01 DIIS
@DF-RKS iter 76: 92497.05889855565329 1.51586e-06 8.64194e+01 DIIS
@DF-RKS iter 77: 92497.05889670619217 -1.84946e-06 8.64194e+01 DIIS
@DF-RKS iter 78: 92497.05889671618934 9.99717e-09 8.64194e+01 DIIS
@DF-RKS iter 79: 92497.05889585446857 -8.61721e-07 8.64194e+01 DIIS
@DF-RKS iter 80: 92497.05889951862628 3.66416e-06 8.64194e+01 DIIS
@DF-RKS iter 81: 92497.05889833022957 -1.18840e-06 8.64194e+01 DIIS
@DF-RKS iter 82: 92497.05889867454243 3.44313e-07 8.64194e+01 DIIS
@DF-RKS iter 83: 92497.05889892080449 2.46262e-07 8.64194e+01 DIIS
@DF-RKS iter 84: 92497.05889691499760 -2.00581e-06 8.64194e+01 DIIS
@DF-RKS iter 85: 92497.05889842132456 1.50633e-06 8.64194e+01 DIIS
@DF-RKS iter 86: 92497.05889620284142 -2.21848e-06 8.64194e+01 DIIS
@DF-RKS iter 87: 92497.05889882043994 2.61760e-06 8.64194e+01 DIIS
@DF-RKS iter 88: 92497.05889764761378 -1.17283e-06 8.64194e+01 DIIS
@DF-RKS iter 89: 92497.05889891729748 1.26968e-06 8.64194e+01 DIIS
@DF-RKS iter 90: 92497.05889982711233 9.09815e-07 8.64194e+01 DIIS
@DF-RKS iter 91: 92497.05889602299430 -3.80412e-06 8.64194e+01 DIIS
@DF-RKS iter 92: 92497.05889697186649 9.48872e-07 8.64194e+01 DIIS
@DF-RKS iter 93: 92497.05889979534550 2.82348e-06 8.64194e+01 DIIS
@DF-RKS iter 94: 92497.05889727544854 -2.51990e-06 8.64194e+01 DIIS
@DF-RKS iter 95: 92497.05890227935743 5.00391e-06 8.64194e+01 DIIS
@DF-RKS iter 96: 92497.05889937021129 -2.90915e-06 8.64194e+01 DIIS
@DF-RKS iter 97: 92497.05889849712548 -8.73086e-07 8.64194e+01 DIIS
@DF-RKS iter 98: 92497.05889650549216 -1.99163e-06 8.64194e+01 DIIS
@DF-RKS iter 99: 92497.05889761178696 1.10629e-06 8.64194e+01 DIIS
@DF-RKS iter 100: 92497.05889672081685 -8.90970e-07 8.64194e+01 DIIS
==> Post-Iterations <==
Failed to converge.
Iterations did not converge.
Traceback (most recent call last):
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/bin/psi4", line 260, in <module>
exec(content)
File "<string>", line 103, in <module>
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/driver.py", line 1054, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/driver.py", line 606, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/procrouting/proc.py", line 3029, in run_dft_gradient
wfn = run_scf_gradient(name, **kwargs)
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/procrouting/proc.py", line 1980, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/procrouting/proc.py", line 1964, in run_scf
scf_wfn = scf_helper(name, **kwargs)
File "/gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/lib//psi4/driver/procrouting/proc.py", line 1352, in scf_helper
e_scf = scf_wfn.compute_energy()
RuntimeError:
Fatal Error: Iterations did not converge.
Error occurred in file: /gne/research/apps/psi4/src/1.1/psi4/psi4/src/psi4/libpsi4util/process.cc on line: 175
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, char const*, int)
psi::die_if_not_converged()
psi::scf::HF::finalize_E()
void pybind11::cpp_function::initialize<pybind11::cpp_function::initialize<double, psi::Wavefunction, , pybind11::name, pybind11::is_method, pybind11::sibling, char [41]>(double (psi::Wavefunction::*)(), pybind11::name const&, pybind11::is_method const&, pybind11::sibling const&, char const (&) [41])::{lambda(psi::Wavefunction*)#1}, double, psi::Wavefunction*, pybind11::name, pybind11::is_method, pybind11::sibling, char [41]>(pybind11::cpp_function::initialize<double, psi::Wavefunction, , pybind11::name, pybind11::is_method, pybind11::sibling, char [41]>(double (psi::Wavefunction::*)(), pybind11::name const&, pybind11::is_method const&, pybind11::sibling const&, char const (&) [41])::{lambda(psi::Wavefunction*)#1}&&, double (*)(psi::Wavefunction*), pybind11::name const&, pybind11::is_method const&, pybind11::sibling const&, char const (&) [41])::{lambda(pybind11::detail::function_record*, pybind11::handle, pybind11::detail::function_record*, pybind11::detail::function_record*)#3}::_FUN(pybind11::detail::function_record, pybind11::detail::function_record*, pybind11::detail::function_record*, pybind11::detail::function_record*)
pybind11::cpp_function::dispatcher(_object*, _object*, _object*)
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
Raw
mo6.dat
optMethod = 'M06-2X'
optBasis = '6-31g*'
finalMethod = 'mp2'
finalBasis = 'aug-cc-pv[dt]z'
import time
t1 = time.time()
def saveFile(name, string):
f=open(name,'w')
f.write(string)
f.close()
molecule rec1_pid15624 {
0 1
C -4.165000 -7.248000 -23.474001
C -1.554000 -7.924000 -24.099001
C -2.084000 -11.902000 -24.750999
C 0.298000 -12.262000 -24.895000
C -3.523000 -12.049000 -25.172001
C -1.610000 -6.023000 -20.294001
C -3.601000 -4.617000 -20.027000
N 0.229000 -10.282000 -20.840000
O 0.012000 -9.303000 -20.004000
C -0.788000 -8.390000 -20.474001
C -1.165000 -8.793000 -21.792000
C -0.457000 -10.064000 -21.955999
C -0.588000 -10.906000 -23.152000
C -2.043000 -8.143000 -22.813000
N -1.276000 -7.284000 -19.733000
C -3.356000 -7.825000 -22.506001
C -3.672000 -7.009000 -24.750000
C -2.358000 -7.343000 -25.073999
C -1.871000 -11.125000 -23.632000
C -0.992000 -12.469000 -25.393999
C 0.500000 -11.483000 -23.768000
O 1.755000 -11.321000 -23.219999
O -1.132000 -13.175000 -26.555000
O -4.493000 -6.441000 -25.698000
C -4.084000 -6.443000 -27.018999
C -2.317000 -5.067000 -19.391001
O -1.132000 -5.684000 -21.379000
C -2.421000 -3.705000 -19.997999
C -6.225000 -12.085000 -25.705000
N -5.483000 -11.018000 -26.054001
C -4.162000 -10.956000 -25.757000
C -5.657000 -13.191000 -25.009001
C -4.316000 -13.155000 -24.698999
C -3.740000 -14.247000 -23.993000
C -4.532000 -15.347000 -23.635000
C -5.895000 -15.384000 -23.957001
C -6.469000 -14.316000 -24.636000
H -5.194300 -6.989300 -23.234100
H -0.523800 -8.171100 -24.352400
H 1.149100 -12.714500 -25.398300
H -3.903700 -5.024900 -20.985701
H -4.436000 -4.390200 -19.372400
H -1.236900 -7.357400 -18.722300
H -3.763800 -8.018400 -21.515900
H -1.918300 -7.168600 -26.050600
H -2.733500 -10.726800 -23.098301
H 1.676700 -10.945700 -22.316999
H -2.083800 -13.262400 -26.765301
H -4.913200 -6.079800 -27.635401
H -3.245900 -5.757900 -27.187500
H -3.842500 -7.449300 -27.380301
H -2.270400 -5.192100 -18.320200
H -1.935900 -3.468800 -20.938900
H -2.452900 -2.856100 -19.321699
H -7.276000 -12.058000 -25.976801
H -3.640000 -10.047900 -26.037701
H -2.684000 -14.269600 -23.732700
H -4.081900 -16.183599 -23.101700
H -6.499200 -16.243401 -23.672701
H -7.528500 -14.337000 -24.884899
no_com
no_reorient
}
memory 8 Gb
set basis $optBasis
set scf guess read
set opt_coordinates cartesian
set optking dynamic_level 1
set GEOM_MAXITER 200
optE, optWfn = optimize(optMethod, return_wfn=True)
t2 = time.time()
set basis $finalBasis
finalE = energy(cbs, scf_wfn='scf', corl_wfn='mp2', corl_basis=finalBasis, crol_schemme=corl_xtpl_helgaker_2)
t3 = time.time()
saveFile('psi4.wall.time.log', 'OptTime = %d\nSPTime = %d\nTotalTime = %d\n' %(t2-t1,t3-t2,t3-t1))
saveFile('psi4.optimized.geometry.log', optWfn.molecule().save_string_xyz_file())
saveFile('psi4.optimized.energy.log', str(optE))
saveFile('psi4.opt.energy.type.log', optMethod+'/'+optBasis)
saveFile('psi4.final.energy.log', str(finalE))
saveFile('psi4.final.energy.type.log', finalMethod+'/'+finalBasis)
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