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Psi4RunDifferences
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-----------------------------------------------------------------------
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: Sunday, 06 August 2017 03:56PM
Process ID: 59377
PSIDATADIR: /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4
Memory: 500.0 MiB
Threads: 2
==> Input File <==
--------------------------------------------------------------------------
# 6-31g* is not suported on Br -> use 6-311g*
optMethod = 'hf'
optBasis = '6-311g*'
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 rec0000004 {
0 1
C 19.421000 44.630001 30.513000
C 20.502001 45.252998 29.702999
C 20.663000 43.862999 30.209999
C 20.482000 42.773998 29.070999
O 19.398001 42.680000 28.385000
N 21.586000 41.832001 28.763000
C 21.386000 40.847000 27.728001
C 21.709999 39.511002 28.292000
C 22.889999 41.744999 29.422001
C 23.785999 40.590000 29.018999
N 23.125000 39.403999 28.490000
C 23.771999 38.130001 28.141001
O 23.066000 37.231998 27.705999
C 25.247999 37.744999 28.232000
C 25.604000 36.754002 29.219000
C 26.160000 38.056000 27.202999
F 25.826000 38.933998 26.233000
C 27.476999 37.537998 27.212999
C 27.827999 36.626999 28.232000
C 26.872999 36.250999 29.233000
C 27.319000 35.233002 30.304001
C 26.165001 34.379002 30.886000
C 25.993999 32.953999 30.659000
C 26.878000 32.198002 29.760000
C 26.622999 30.834999 29.514999
C 25.556999 30.184000 30.177000
C 24.684000 30.896999 31.062000
C 24.934000 32.291000 31.320000
C 24.100000 33.037998 32.240002
O 23.179001 32.527000 32.881001
N 24.285999 34.365002 32.410000
N 25.365000 34.993999 31.766001
H 19.228201 44.982498 31.537001
H 18.470200 44.347698 30.037300
H 20.350000 45.431900 28.628300
H 21.107901 46.066700 30.128099
H 21.385500 43.652599 31.012400
H 20.338499 40.866001 27.392900
H 22.047501 41.062199 26.875900
H 21.194799 39.385601 29.255800
H 21.377701 38.728401 27.594000
H 23.433201 42.677299 29.208401
H 22.710800 41.664700 30.504299
H 24.478100 40.958302 28.247400
H 24.357100 40.284901 29.908300
H 24.874201 36.414001 29.938900
H 28.194201 37.832001 26.460899
H 28.823799 36.209801 28.257999
H 28.055599 34.554100 29.849501
H 27.790400 35.785400 31.130301
H 27.719000 32.685699 29.289700
H 27.242300 30.286501 28.820801
H 25.397400 29.128599 30.012600
H 23.849600 30.395100 31.529200
H 23.663401 34.893398 32.987202
no_com
no_reorient
}
memory 8 Gb
set basis $optBasis
set opt_coordinates cartesian
set optking dynamic_level 1
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 rescomp1066
*** at Sun Aug 6 15:56:02 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF 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 19.421000000000 44.630001000000 30.513000000000 12.000000000000
C 20.502001000000 45.252998000000 29.702999000000 12.000000000000
C 20.663000000000 43.862999000000 30.209999000000 12.000000000000
C 20.482000000000 42.773998000000 29.070999000000 12.000000000000
O 19.398001000000 42.680000000000 28.385000000000 15.994914619560
N 21.586000000000 41.832001000000 28.763000000000 14.003074004780
C 21.386000000000 40.847000000000 27.728001000000 12.000000000000
C 21.709999000000 39.511002000000 28.292000000000 12.000000000000
C 22.889999000000 41.744999000000 29.422001000000 12.000000000000
C 23.785999000000 40.590000000000 29.018999000000 12.000000000000
N 23.125000000000 39.403999000000 28.490000000000 14.003074004780
C 23.771999000000 38.130001000000 28.141001000000 12.000000000000
O 23.066000000000 37.231998000000 27.705999000000 15.994914619560
C 25.247999000000 37.744999000000 28.232000000000 12.000000000000
C 25.604000000000 36.754002000000 29.219000000000 12.000000000000
C 26.160000000000 38.056000000000 27.202999000000 12.000000000000
F 25.826000000000 38.933998000000 26.233000000000 18.998403224000
C 27.476999000000 37.537998000000 27.212999000000 12.000000000000
C 27.827999000000 36.626999000000 28.232000000000 12.000000000000
C 26.872999000000 36.250999000000 29.233000000000 12.000000000000
C 27.319000000000 35.233002000000 30.304001000000 12.000000000000
C 26.165001000000 34.379002000000 30.886000000000 12.000000000000
C 25.993999000000 32.953999000000 30.659000000000 12.000000000000
C 26.878000000000 32.198002000000 29.760000000000 12.000000000000
C 26.622999000000 30.834999000000 29.514999000000 12.000000000000
C 25.556999000000 30.184000000000 30.177000000000 12.000000000000
C 24.684000000000 30.896999000000 31.062000000000 12.000000000000
C 24.934000000000 32.291000000000 31.320000000000 12.000000000000
C 24.100000000000 33.037998000000 32.240002000000 12.000000000000
O 23.179001000000 32.527000000000 32.881001000000 15.994914619560
N 24.285999000000 34.365002000000 32.410000000000 14.003074004780
N 25.365000000000 34.993999000000 31.766001000000 14.003074004780
H 19.228201000000 44.982498000000 31.537001000000 1.007825032070
H 18.470200000000 44.347698000000 30.037300000000 1.007825032070
H 20.350000000000 45.431900000000 28.628300000000 1.007825032070
H 21.107901000000 46.066700000000 30.128099000000 1.007825032070
H 21.385500000000 43.652599000000 31.012400000000 1.007825032070
H 20.338499000000 40.866001000000 27.392900000000 1.007825032070
H 22.047501000000 41.062199000000 26.875900000000 1.007825032070
H 21.194799000000 39.385601000000 29.255800000000 1.007825032070
H 21.377701000000 38.728401000000 27.594000000000 1.007825032070
H 23.433201000000 42.677299000000 29.208401000000 1.007825032070
H 22.710800000000 41.664700000000 30.504299000000 1.007825032070
H 24.478100000000 40.958302000000 28.247400000000 1.007825032070
H 24.357100000000 40.284901000000 29.908300000000 1.007825032070
H 24.874201000000 36.414001000000 29.938900000000 1.007825032070
H 28.194201000000 37.832001000000 26.460899000000 1.007825032070
H 28.823799000000 36.209801000000 28.257999000000 1.007825032070
H 28.055599000000 34.554100000000 29.849501000000 1.007825032070
H 27.790400000000 35.785400000000 31.130301000000 1.007825032070
H 27.719000000000 32.685699000000 29.289700000000 1.007825032070
H 27.242300000000 30.286501000000 28.820801000000 1.007825032070
H 25.397400000000 29.128599000000 30.012600000000 1.007825032070
H 23.849600000000 30.395100000000 31.529200000000 1.007825032070
H 23.663401000000 34.893398000000 32.987202000000 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00171 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 51.11605 B = 0.40764 C = 0.40549 [MHz]
Nuclear repulsion = 2949.647254076596255
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 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: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.5663147576E-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-RHF iter 0: -1478.22947684221617 -1.47823e+03 2.29383e-02
@DF-RHF iter 1: -1463.07207386965752 1.51574e+01 2.84358e-03
@DF-RHF iter 2: -1463.77870952038415 -7.06636e-01 2.14461e-03 DIIS
@DF-RHF iter 3: -1464.15958813356633 -3.80879e-01 5.55029e-04 DIIS
@DF-RHF iter 4: -1464.20868146668363 -4.90933e-02 1.71891e-04 DIIS
@DF-RHF iter 5: -1464.21396446966651 -5.28300e-03 6.63922e-05 DIIS
@DF-RHF iter 6: -1464.21495248819610 -9.88019e-04 2.48630e-05 DIIS
@DF-RHF iter 7: -1464.21511354696554 -1.61059e-04 1.03782e-05 DIIS
@DF-RHF iter 8: -1464.21513594241560 -2.23955e-05 3.19345e-06 DIIS
@DF-RHF iter 9: -1464.21513962692438 -3.68451e-06 1.69026e-06 DIIS
@DF-RHF iter 10: -1464.21514064020403 -1.01328e-06 7.54489e-07 DIIS
@DF-RHF iter 11: -1464.21514093935343 -2.99149e-07 3.09168e-07 DIIS
@DF-RHF iter 12: -1464.21514099271121 -5.33578e-08 1.37435e-07 DIIS
@DF-RHF iter 13: -1464.21514100241666 -9.70545e-09 6.52174e-08 DIIS
@DF-RHF iter 14: -1464.21514100463219 -2.21553e-09 3.01529e-08 DIIS
@DF-RHF iter 15: -1464.21514100508557 -4.53383e-10 1.47057e-08 DIIS
@DF-RHF iter 16: -1464.21514100519221 -1.06638e-10 6.33296e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.319849 2A -20.528254 3A -20.520813
4A -20.504500 5A -15.641307 6A -15.630484
7A -15.581687 8A -15.581355 9A -11.381598
10A -11.377191 11A -11.357988 12A -11.355318
13A -11.320684 14A -11.292455 15A -11.285470
16A -11.283679 17A -11.283441 18A -11.278112
19A -11.277210 20A -11.276418 21A -11.275644
22A -11.274824 23A -11.271747 24A -11.269772
25A -11.269146 26A -11.268570 27A -11.268280
28A -11.262367 29A -11.248508 30A -11.247439
31A -11.245403 32A -11.238721 33A -1.638848
34A -1.395366 35A -1.390774 36A -1.341574
37A -1.318053 38A -1.263749 39A -1.203378
40A -1.184324 41A -1.173248 42A -1.163886
43A -1.141757 44A -1.067688 45A -1.064866
46A -1.054791 47A -1.047603 48A -1.036935
49A -0.977831 50A -0.970808 51A -0.906935
52A -0.903955 53A -0.892258 54A -0.887594
55A -0.872409 56A -0.848451 57A -0.831423
58A -0.821019 59A -0.805861 60A -0.778275
61A -0.770652 62A -0.757177 63A -0.753203
64A -0.728581 65A -0.719298 66A -0.711022
67A -0.707815 68A -0.705130 69A -0.689327
70A -0.683252 71A -0.673535 72A -0.659607
73A -0.655115 74A -0.647931 75A -0.638285
76A -0.636921 77A -0.634388 78A -0.628603
79A -0.622350 80A -0.619562 81A -0.616221
82A -0.606408 83A -0.604627 84A -0.593629
85A -0.591867 86A -0.574938 87A -0.556074
88A -0.550094 89A -0.547473 90A -0.544633
91A -0.535987 92A -0.528500 93A -0.526419
94A -0.523743 95A -0.522515 96A -0.514264
97A -0.510641 98A -0.503087 99A -0.500567
100A -0.495729 101A -0.493825 102A -0.472713
103A -0.445561 104A -0.439153 105A -0.435265
106A -0.417285 107A -0.415769 108A -0.397568
109A -0.370671 110A -0.359596 111A -0.356295
112A -0.349879 113A -0.344691 114A -0.323852
Virtual:
115A 0.053505 116A 0.072847 117A 0.090449
118A 0.115460 119A 0.133276 120A 0.134720
121A 0.142829 122A 0.152661 123A 0.156491
124A 0.159432 125A 0.166865 126A 0.171255
127A 0.174233 128A 0.185712 129A 0.187074
130A 0.191997 131A 0.199440 132A 0.201210
133A 0.204051 134A 0.212125 135A 0.216424
136A 0.217024 137A 0.224853 138A 0.232609
139A 0.232785 140A 0.236766 141A 0.252065
142A 0.269190 143A 0.276265 144A 0.279194
145A 0.280570 146A 0.289075 147A 0.298048
148A 0.303052 149A 0.314682 150A 0.327724
151A 0.335233 152A 0.339586 153A 0.341286
154A 0.351499 155A 0.359797 156A 0.368414
157A 0.375202 158A 0.378221 159A 0.381745
160A 0.389114 161A 0.397314 162A 0.398593
163A 0.405584 164A 0.408458 165A 0.419189
166A 0.424672 167A 0.429318 168A 0.436928
169A 0.444686 170A 0.446560 171A 0.450481
172A 0.459048 173A 0.466986 174A 0.470100
175A 0.478490 176A 0.494286 177A 0.502213
178A 0.508271 179A 0.513583 180A 0.519898
181A 0.524310 182A 0.530445 183A 0.534482
184A 0.536904 185A 0.537516 186A 0.546785
187A 0.557298 188A 0.558998 189A 0.560340
190A 0.566056 191A 0.567598 192A 0.573763
193A 0.583951 194A 0.587949 195A 0.592539
196A 0.594647 197A 0.599345 198A 0.604339
199A 0.608698 200A 0.610230 201A 0.616139
202A 0.617466 203A 0.628648 204A 0.629311
205A 0.631953 206A 0.640554 207A 0.643954
208A 0.647623 209A 0.652465 210A 0.660538
211A 0.668411 212A 0.671538 213A 0.673571
214A 0.675290 215A 0.684237 216A 0.688059
217A 0.693963 218A 0.702498 219A 0.708968
220A 0.716711 221A 0.720260 222A 0.720799
223A 0.727918 224A 0.737893 225A 0.739993
226A 0.745748 227A 0.746825 228A 0.749660
229A 0.753377 230A 0.762551 231A 0.767688
232A 0.773306 233A 0.776140 234A 0.778438
235A 0.783391 236A 0.785326 237A 0.795944
238A 0.799792 239A 0.802216 240A 0.803755
241A 0.807612 242A 0.809349 243A 0.811111
244A 0.813712 245A 0.818064 246A 0.819256
247A 0.821593 248A 0.825568 249A 0.829288
250A 0.833573 251A 0.838644 252A 0.839789
253A 0.844947 254A 0.848862 255A 0.854001
256A 0.860411 257A 0.862214 258A 0.870719
259A 0.871780 260A 0.884876 261A 0.887789
262A 0.892549 263A 0.902809 264A 0.905563
265A 0.910720 266A 0.912769 267A 0.920184
268A 0.924106 269A 0.930159 270A 0.932047
271A 0.943586 272A 0.946892 273A 0.954604
274A 0.969538 275A 0.977500 276A 0.982780
277A 0.994900 278A 1.000658 279A 1.014228
280A 1.015963 281A 1.022860 282A 1.026890
283A 1.030678 284A 1.033128 285A 1.050234
286A 1.056749 287A 1.064161 288A 1.070916
289A 1.082829 290A 1.089485 291A 1.096028
292A 1.109684 293A 1.120651 294A 1.134379
295A 1.136563 296A 1.148027 297A 1.155480
298A 1.166542 299A 1.169521 300A 1.176965
301A 1.184867 302A 1.188116 303A 1.198094
304A 1.201777 305A 1.206668 306A 1.209073
307A 1.218430 308A 1.224555 309A 1.239271
310A 1.244176 311A 1.261003 312A 1.263795
313A 1.274495 314A 1.285726 315A 1.293042
316A 1.303399 317A 1.305449 318A 1.319967
319A 1.322403 320A 1.333242 321A 1.342063
322A 1.348572 323A 1.358020 324A 1.373713
325A 1.396767 326A 1.401786 327A 1.405091
328A 1.414265 329A 1.422183 330A 1.438486
331A 1.442876 332A 1.451956 333A 1.453587
334A 1.467954 335A 1.482147 336A 1.495595
337A 1.509024 338A 1.510316 339A 1.525056
340A 1.534290 341A 1.549167 342A 1.555367
343A 1.559444 344A 1.563819 345A 1.581720
346A 1.586910 347A 1.600828 348A 1.619057
349A 1.624638 350A 1.653459 351A 1.668713
352A 1.672430 353A 1.676587 354A 1.687658
355A 1.698068 356A 1.701320 357A 1.709364
358A 1.713133 359A 1.721852 360A 1.729606
361A 1.733272 362A 1.745424 363A 1.749654
364A 1.754658 365A 1.763061 366A 1.768822
367A 1.787736 368A 1.797217 369A 1.808655
370A 1.814916 371A 1.823818 372A 1.835327
373A 1.839172 374A 1.850040 375A 1.855263
376A 1.858020 377A 1.859120 378A 1.869513
379A 1.879288 380A 1.901925 381A 1.903842
382A 1.913341 383A 1.923119 384A 1.928780
385A 1.939850 386A 1.947722 387A 1.951657
388A 1.957983 389A 1.972148 390A 1.976120
391A 1.980395 392A 1.984117 393A 1.993308
394A 2.005762 395A 2.010034 396A 2.024737
397A 2.028007 398A 2.045331 399A 2.054949
400A 2.060031 401A 2.066410 402A 2.072165
403A 2.080812 404A 2.092135 405A 2.097094
406A 2.098776 407A 2.104757 408A 2.112204
409A 2.120137 410A 2.131985 411A 2.147758
412A 2.155546 413A 2.163784 414A 2.170201
415A 2.178960 416A 2.183369 417A 2.196984
418A 2.203787 419A 2.209634 420A 2.215982
421A 2.226548 422A 2.233568 423A 2.243151
424A 2.244528 425A 2.255481 426A 2.279534
427A 2.283746 428A 2.303322 429A 2.311985
430A 2.318989 431A 2.330623 432A 2.338254
433A 2.379959 434A 2.387586 435A 2.398196
436A 2.424747 437A 2.442858 438A 2.457463
439A 2.481617 440A 2.498171 441A 2.517087
442A 2.527694 443A 2.543093 444A 2.546252
445A 2.550891 446A 2.552045 447A 2.562880
448A 2.569212 449A 2.578103 450A 2.591965
451A 2.594971 452A 2.599874 453A 2.605774
454A 2.612090 455A 2.619568 456A 2.624223
457A 2.638641 458A 2.648305 459A 2.674008
460A 2.676908 461A 2.687045 462A 2.691625
463A 2.701998 464A 2.707525 465A 2.720805
466A 2.768830 467A 2.779201 468A 2.789967
469A 2.797262 470A 2.812686 471A 2.837257
472A 2.857647 473A 2.871195 474A 2.874782
475A 2.890201 476A 2.905764 477A 2.911793
478A 2.927158 479A 2.936339 480A 2.941642
481A 2.945155 482A 2.952144 483A 2.961859
484A 2.979837 485A 2.981977 486A 2.998743
487A 3.006567 488A 3.018612 489A 3.030015
490A 3.035762 491A 3.056884 492A 3.062770
493A 3.075780 494A 3.082540 495A 3.113919
496A 3.122334 497A 3.141555 498A 3.144450
499A 3.156242 500A 3.178826 501A 3.180640
502A 3.194132 503A 3.198896 504A 3.205218
505A 3.233732 506A 3.239149 507A 3.256188
508A 3.272348 509A 3.279664 510A 3.297656
511A 3.305754 512A 3.314931 513A 3.330890
514A 3.339193 515A 3.345714 516A 3.384594
517A 3.408546 518A 3.411435 519A 3.417510
520A 3.426563 521A 3.445937 522A 3.453445
523A 3.473932 524A 3.485666 525A 3.517239
526A 3.520685 527A 3.541519 528A 3.546353
529A 3.549961 530A 3.569354 531A 3.613714
532A 3.630649 533A 3.637783 534A 3.639657
535A 3.650042 536A 3.653700 537A 3.656165
538A 3.659896 539A 3.670029 540A 3.678084
541A 3.680424 542A 3.686924 543A 3.696566
544A 3.699953 545A 3.708592 546A 3.722118
547A 3.739005 548A 3.744967 549A 3.750022
550A 3.769283 551A 3.791430 552A 3.807434
553A 3.819195 554A 3.830294 555A 3.845358
556A 3.877445 557A 3.894724 558A 3.903215
559A 3.926198 560A 3.941013 561A 3.950030
562A 3.971792 563A 4.004000 564A 4.031209
565A 4.037082 566A 4.053057 567A 4.106436
568A 4.138235 569A 4.145830 570A 4.190156
571A 4.213871 572A 4.222775 573A 4.245336
574A 4.246502 575A 4.275555 576A 4.289510
577A 4.310453 578A 4.326593 579A 4.340488
580A 4.361357 581A 4.382533 582A 4.419373
583A 4.424964 584A 4.456727 585A 4.474166
586A 4.512679 587A 4.541923 588A 4.593446
589A 4.602961 590A 4.628720 591A 4.735246
592A 4.880225 593A 5.045190 594A 5.132171
595A 5.160313 596A 5.185985 597A 5.203762
598A 5.286641 599A 5.310979 600A 5.428909
601A 5.479670 602A 5.493295 603A 5.497385
604A 5.614770 605A 5.626250 606A 5.654752
607A 5.897782 608A 6.123105 609A 6.180148
610A 6.272563 611A 6.740536 612A 6.890353
613A 7.158118 614A 24.375864 615A 24.414633
616A 24.560953 617A 24.636382 618A 24.733870
619A 24.792460 620A 24.806931 621A 24.815767
622A 24.828412 623A 24.857483 624A 24.886477
625A 24.893761 626A 24.922249 627A 24.942362
628A 24.956318 629A 24.963285 630A 24.995195
631A 25.021157 632A 25.030675 633A 25.086343
634A 25.111864 635A 25.137643 636A 25.163455
637A 25.257003 638A 36.888604 639A 36.925629
640A 36.930018 641A 36.931466 642A 51.654561
643A 51.700062 644A 51.725765 645A 68.752316
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.21514100519221
=> Energetics <=
Nuclear Repulsion Energy = 2949.6472540765962549
One-Electron Energy = -7864.8984287608218438
Two-Electron Energy = 3451.0360336790336078
Total Energy = -1464.2151410051919811
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: 10356.7147 Y: 16150.1936 Z: 12700.1071
Electronic Dipole Moment: (a.u.)
X: -10353.3495 Y: -16149.8535 Z: -12699.5850
Dipole Moment: (a.u.)
X: 3.3652 Y: 0.3400 Z: 0.5221 Total: 3.4224
Dipole Moment: (Debye)
X: 8.5535 Y: 0.8643 Z: 1.3269 Total: 8.6989
*** tstop() called on rescomp1066 at Sun Aug 6 16:05:04 2017
Module time:
user time = 1298.02 seconds = 21.63 minutes
system time = 18.95 seconds = 0.32 minutes
total time = 542 seconds = 9.03 minutes
Total time:
user time = 1298.02 seconds = 21.63 minutes
system time = 18.95 seconds = 0.32 minutes
total time = 542 seconds = 9.03 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:05:04 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 19.421000000000 44.630001000000 30.513000000000 12.000000000000
C 20.502001000000 45.252998000000 29.702999000000 12.000000000000
C 20.663000000000 43.862999000000 30.209999000000 12.000000000000
C 20.482000000000 42.773998000000 29.070999000000 12.000000000000
O 19.398001000000 42.680000000000 28.385000000000 15.994914619560
N 21.586000000000 41.832001000000 28.763000000000 14.003074004780
C 21.386000000000 40.847000000000 27.728001000000 12.000000000000
C 21.709999000000 39.511002000000 28.292000000000 12.000000000000
C 22.889999000000 41.744999000000 29.422001000000 12.000000000000
C 23.785999000000 40.590000000000 29.018999000000 12.000000000000
N 23.125000000000 39.403999000000 28.490000000000 14.003074004780
C 23.771999000000 38.130001000000 28.141001000000 12.000000000000
O 23.066000000000 37.231998000000 27.705999000000 15.994914619560
C 25.247999000000 37.744999000000 28.232000000000 12.000000000000
C 25.604000000000 36.754002000000 29.219000000000 12.000000000000
C 26.160000000000 38.056000000000 27.202999000000 12.000000000000
F 25.826000000000 38.933998000000 26.233000000000 18.998403224000
C 27.476999000000 37.537998000000 27.212999000000 12.000000000000
C 27.827999000000 36.626999000000 28.232000000000 12.000000000000
C 26.872999000000 36.250999000000 29.233000000000 12.000000000000
C 27.319000000000 35.233002000000 30.304001000000 12.000000000000
C 26.165001000000 34.379002000000 30.886000000000 12.000000000000
C 25.993999000000 32.953999000000 30.659000000000 12.000000000000
C 26.878000000000 32.198002000000 29.760000000000 12.000000000000
C 26.622999000000 30.834999000000 29.514999000000 12.000000000000
C 25.556999000000 30.184000000000 30.177000000000 12.000000000000
C 24.684000000000 30.896999000000 31.062000000000 12.000000000000
C 24.934000000000 32.291000000000 31.320000000000 12.000000000000
C 24.100000000000 33.037998000000 32.240002000000 12.000000000000
O 23.179001000000 32.527000000000 32.881001000000 15.994914619560
N 24.285999000000 34.365002000000 32.410000000000 14.003074004780
N 25.365000000000 34.993999000000 31.766001000000 14.003074004780
H 19.228201000000 44.982498000000 31.537001000000 1.007825032070
H 18.470200000000 44.347698000000 30.037300000000 1.007825032070
H 20.350000000000 45.431900000000 28.628300000000 1.007825032070
H 21.107901000000 46.066700000000 30.128099000000 1.007825032070
H 21.385500000000 43.652599000000 31.012400000000 1.007825032070
H 20.338499000000 40.866001000000 27.392900000000 1.007825032070
H 22.047501000000 41.062199000000 26.875900000000 1.007825032070
H 21.194799000000 39.385601000000 29.255800000000 1.007825032070
H 21.377701000000 38.728401000000 27.594000000000 1.007825032070
H 23.433201000000 42.677299000000 29.208401000000 1.007825032070
H 22.710800000000 41.664700000000 30.504299000000 1.007825032070
H 24.478100000000 40.958302000000 28.247400000000 1.007825032070
H 24.357100000000 40.284901000000 29.908300000000 1.007825032070
H 24.874201000000 36.414001000000 29.938900000000 1.007825032070
H 28.194201000000 37.832001000000 26.460899000000 1.007825032070
H 28.823799000000 36.209801000000 28.257999000000 1.007825032070
H 28.055599000000 34.554100000000 29.849501000000 1.007825032070
H 27.790400000000 35.785400000000 31.130301000000 1.007825032070
H 27.719000000000 32.685699000000 29.289700000000 1.007825032070
H 27.242300000000 30.286501000000 28.820801000000 1.007825032070
H 25.397400000000 29.128599000000 30.012600000000 1.007825032070
H 23.849600000000 30.395100000000 31.529200000000 1.007825032070
H 23.663401000000 34.893398000000 32.987202000000 1.007825032070
Nuclear repulsion = 2949.647254076596255
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.031699154566 -0.008365682447 -0.012698463627
2 -0.005973955210 -0.037831935087 0.014927982012
3 -0.005851903169 0.049801925611 0.026656110559
4 0.035863473647 0.045308765632 0.054150707731
5 -0.113904092879 -0.016659600719 -0.073954536890
6 0.055857436731 -0.050447137364 -0.011980459013
7 0.020587344981 -0.013871769257 0.014239518150
8 0.014319975360 0.032128759062 0.006158985752
9 0.024216286302 -0.030403234344 -0.025032771606
10 -0.031816855334 0.021406623686 0.016591421860
11 -0.047318596162 0.059628846828 0.008988555549
12 0.066162849557 -0.005492732699 0.016220480804
13 -0.027183043904 -0.040451112178 -0.022995811825
14 -0.011656642998 0.001573126485 0.004310371244
15 0.007998265965 -0.035700947566 0.029150776989
16 -0.003343120209 -0.003081386571 -0.025015120676
17 -0.002553980956 0.016092306151 -0.018237030018
18 0.013208209190 0.015078870722 -0.023689299058
19 0.030639599237 -0.018637484329 0.004526071959
20 -0.029022512032 0.014457677984 0.010341114671
21 0.011756231908 0.004162213776 0.000354670989
22 0.045915666991 -0.035657422728 -0.074597517529
23 -0.021364000118 0.040137221471 0.030593897144
24 0.036466294478 0.005866573285 -0.021769283026
25 0.006959397846 -0.026848347522 -0.018548066580
26 0.020841485787 -0.028494328023 -0.020692122154
27 -0.037628777694 -0.007451566110 0.021360579429
28 -0.024925054225 0.022727901927 0.031454557816
29 0.082712492867 0.016845990565 -0.056379415201
30 -0.033307660911 -0.005925980404 0.026184561214
31 -0.075869614467 0.007362738201 0.059253524402
32 -0.013768757329 0.012172203127 0.026639511377
33 -0.012277719051 0.005047043186 0.013165910542
34 -0.021567156765 -0.000561038766 -0.001116728516
35 0.001290985448 0.010076400652 -0.016357169710
36 0.007682261807 0.015821723837 -0.000263886085
37 0.011204021898 -0.002287422621 0.015863454918
38 -0.016239482630 -0.003866523491 -0.004536911909
39 0.008501062204 0.002313734565 -0.003075745979
40 0.001454644187 0.002011447253 0.010029282986
41 -0.005715968522 -0.008259625244 -0.013136426159
42 0.000279960795 0.010158794012 -0.009453668400
43 -0.004689905992 -0.005668874889 0.009279798946
44 0.001608578253 0.003979939340 -0.011144580078
45 0.000293358525 -0.009784110382 0.010491946312
46 -0.004042422702 -0.007626438487 0.006432744298
47 0.005844478404 0.001087814353 -0.001626377073
48 0.003702447142 -0.002110623121 0.000659365447
49 0.006044296184 -0.012202963594 -0.010185536907
50 0.003788562079 0.009720860938 0.008021780886
51 0.007389549847 0.003905578570 -0.000439570989
52 0.001037276850 -0.001822105291 -0.004370159648
53 0.001714452551 -0.004860425173 0.000252847828
54 -0.005827153603 -0.005077750270 -0.000035700098
55 -0.011191724357 0.000573487802 0.005031827209
*** tstop() called on rescomp1066 at Sun Aug 6 16:12:03 2017
Module time:
user time = 828.72 seconds = 13.81 minutes
system time = 4.33 seconds = 0.07 minutes
total time = 419 seconds = 6.98 minutes
Total time:
user time = 2126.74 seconds = 35.45 minutes
system time = 23.28 seconds = 0.39 minutes
total time = 961 seconds = 16.02 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
---Fragment 1 Bond Connectivity---
1 : 2 3 33 34
2 : 1 3 35 36
3 : 1 2 4 37
4 : 3 5 6
5 : 4
6 : 4 7 9
7 : 6 8 38 39
8 : 7 11 40 41
9 : 6 10 42 43
10 : 9 11 44 45
11 : 8 10 12
12 : 11 13 14
13 : 12
14 : 12 15 16
15 : 14 20 46
16 : 14 17 18
17 : 16
18 : 16 19 47
19 : 18 20 48
20 : 15 19 21
21 : 20 22 49 50
22 : 21 23 32
23 : 22 24 28
24 : 23 25 51
25 : 24 26 52
26 : 25 27 53
27 : 26 28 54
28 : 23 27 29
29 : 28 30 31
30 : 29
31 : 29 32 55
32 : 22 31
33 : 1
34 : 1
35 : 2
36 : 2
37 : 3
38 : 7
39 : 7
40 : 8
41 : 8
42 : 9
43 : 9
44 : 10
45 : 10
46 : 15
47 : 18
48 : 19
49 : 21
50 : 21
51 : 24
52 : 25
53 : 26
54 : 27
55 : 31
---Fragment 1 Geometry and Gradient---
C 36.7003712268 84.3384792004 57.6612134927
C 38.7431670661 85.5157729120 56.1305334354
C 39.0474110838 82.8890554770 57.0886245847
C 38.7053706538 80.8311418286 54.9362265194
O 36.6569094154 80.6535113516 53.6398762820
N 40.7916283045 79.0510254806 54.3541927602
C 40.4136830779 77.1896433500 52.3983281024
C 41.0259524552 74.6649730159 53.4641317516
C 43.2558292920 78.8866155276 55.5995241715
C 44.9490239071 76.7039837338 54.8379607605
N 43.6999168230 74.4627666505 53.8382975259
C 44.9225677412 72.0552593367 53.1787849953
O 43.5884229811 70.3582796001 52.3567503480
C 47.7118035134 71.3277109960 53.3507481836
C 48.3845479064 69.4549980675 55.2159078768
C 49.4352356363 71.9154177131 51.4062181032
F 48.8040671079 73.5745934783 49.5731856440
C 51.9240030636 70.9365357968 51.4251153645
C 52.5872969362 69.2149971795 53.3507481836
C 50.7826084793 68.5044601535 55.2423640426
C 51.6254282243 66.5807246194 57.2662626207
C 49.4446861567 64.9668985019 58.3660813403
C 49.1215392085 62.2740330934 57.9371135081
C 50.7920589997 60.8454058061 56.2382497147
C 50.3101769461 58.2697034178 55.7752649224
C 48.2957288884 57.0394935950 57.0262655121
C 46.6459998641 58.3868664380 58.6986731397
C 47.1184313974 61.0211465570 59.1862224820
C 45.5423998025 62.4327681988 60.9247743037
O 43.8019639239 61.4671219244 62.1360868651
N 45.8938869735 64.9404423361 61.2460239668
N 47.9329033606 66.1290744045 60.0290422270
H 36.3360339181 85.0046019931 59.5962949425
H 34.9036196196 83.8050038439 56.7622707713
H 38.4559268042 85.8538486966 54.0996466501
H 39.8881521301 87.0534468458 56.9338560145
H 40.4127382148 82.4914570987 58.6049427235
H 38.4341930640 77.2255500362 51.7650789855
H 41.6637388045 77.5963105241 50.7880905748
H 40.0523655516 74.4279994691 55.2854497985
H 40.3980002407 73.1860714546 52.1451029108
H 44.2823323069 80.6484072013 55.1958786695
H 42.9171922587 78.7348724088 57.6447709857
H 46.2569052534 77.3999736480 53.3798499661
H 46.0282483913 76.1274301804 56.5184961002
H 47.0054276644 68.8124892926 56.5763217198
H 53.2793184255 71.4921209491 50.0038523399
H 54.4690862193 68.4266072163 53.3998791734
H 53.0173986041 65.2977857683 56.4073820933
H 52.5162451233 67.6246055558 58.8277433243
H 52.3813186775 61.7670195719 55.3495115144
H 51.4804862299 57.2331924134 54.4634208204
H 47.9941304873 55.0450747446 56.7155945358
H 45.0692123789 57.4384147817 59.5815531890
H 44.7173472627 65.9389660658 62.3367776702
0.0316991546 -0.0083656824 -0.0126984636
-0.0059739552 -0.0378319351 0.0149279820
-0.0058519032 0.0498019256 0.0266561106
0.0358634736 0.0453087656 0.0541507077
-0.1139040929 -0.0166596007 -0.0739545369
0.0558574367 -0.0504471374 -0.0119804590
0.0205873450 -0.0138717693 0.0142395181
0.0143199754 0.0321287591 0.0061589858
0.0242162863 -0.0304032343 -0.0250327716
-0.0318168553 0.0214066237 0.0165914219
-0.0473185962 0.0596288468 0.0089885555
0.0661628496 -0.0054927327 0.0162204808
-0.0271830439 -0.0404511122 -0.0229958118
-0.0116566430 0.0015731265 0.0043103712
0.0079982660 -0.0357009476 0.0291507770
-0.0033431202 -0.0030813866 -0.0250151207
-0.0025539810 0.0160923062 -0.0182370300
0.0132082092 0.0150788707 -0.0236892991
0.0306395992 -0.0186374843 0.0045260720
-0.0290225120 0.0144576780 0.0103411147
0.0117562319 0.0041622138 0.0003546710
0.0459156670 -0.0356574227 -0.0745975175
-0.0213640001 0.0401372215 0.0305938971
0.0364662945 0.0058665733 -0.0217692830
0.0069593978 -0.0268483475 -0.0185480666
0.0208414858 -0.0284943280 -0.0206921222
-0.0376287777 -0.0074515661 0.0213605794
-0.0249250542 0.0227279019 0.0314545578
0.0827124929 0.0168459906 -0.0563794152
-0.0333076609 -0.0059259804 0.0261845612
-0.0758696145 0.0073627382 0.0592535244
-0.0137687573 0.0121722031 0.0266395114
-0.0122777191 0.0050470432 0.0131659105
-0.0215671568 -0.0005610388 -0.0011167285
0.0012909854 0.0100764007 -0.0163571697
0.0076822618 0.0158217238 -0.0002638861
0.0112040219 -0.0022874226 0.0158634549
-0.0162394826 -0.0038665235 -0.0045369119
0.0085010622 0.0023137346 -0.0030757460
0.0014546442 0.0020114473 0.0100292830
-0.0057159685 -0.0082596252 -0.0131364262
0.0002799608 0.0101587940 -0.0094536684
-0.0046899060 -0.0056688749 0.0092797989
0.0016085783 0.0039799393 -0.0111445801
0.0002933585 -0.0097841104 0.0104919463
-0.0040424227 -0.0076264385 0.0064327443
0.0058444784 0.0010878144 -0.0016263771
0.0037024471 -0.0021106231 0.0006593654
0.0060442962 -0.0122029636 -0.0101855369
0.0037885621 0.0097208609 0.0080217809
0.0073895498 0.0039055786 -0.0004395710
0.0010372769 -0.0018221053 -0.0043701596
0.0017144526 -0.0048604252 0.0002528478
-0.0058271536 -0.0050777503 -0.0000357001
-0.0111917244 0.0005734878 0.0050318272
Previous optimization step data not found. Starting new optimization.
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.811053 1.487545
R(1,3) = 2.817318 1.490861
R(1,33) = 2.078702 1.100002
R(1,34) = 2.078704 1.100003
R(2,3) = 2.812498 1.488310
R(2,35) = 2.078774 1.100040
R(2,36) = 2.078644 1.099971
R(3,4) = 2.997469 1.586192
R(3,37) = 2.078803 1.100055
R(4,5) = 2.430693 1.286268
R(4,6) = 2.803578 1.483589
R(6,7) = 2.726352 1.442723
R(6,9) = 2.765894 1.463648
R(7,8) = 2.807984 1.485921
R(7,38) = 2.078623 1.099960
R(7,39) = 2.078673 1.099986
R(8,11) = 2.707577 1.432788
R(8,40) = 2.078756 1.100030
R(8,41) = 2.078776 1.100041
R(9,10) = 2.865444 1.516328
R(9,42) = 2.078593 1.099944
R(9,43) = 2.078638 1.099968
R(10,11) = 2.753661 1.457175
R(10,44) = 2.078712 1.100007
R(10,45) = 2.078783 1.100045
R(11,12) = 2.779555 1.470877
R(12,13) = 2.309854 1.222322
R(12,14) = 2.887687 1.528098
R(14,15) = 2.727354 1.443254
R(14,16) = 2.663985 1.409720
R(15,20) = 2.579713 1.365125
R(15,46) = 2.040960 1.080029
R(16,17) = 2.551714 1.350309
R(16,18) = 2.674421 1.415243
R(18,19) = 2.666780 1.411199
R(18,47) = 2.040966 1.080033
R(19,20) = 2.709239 1.433667
R(19,48) = 2.040859 1.079976
R(20,21) = 2.916722 1.543463
R(21,22) = 2.927400 1.549113
R(21,49) = 2.078747 1.100026
R(21,50) = 2.078813 1.100061
R(22,23) = 2.745899 1.453067
R(22,32) = 2.530134 1.338889
R(23,24) = 2.778084 1.470099
R(23,28) = 2.672534 1.414244
R(24,25) = 2.660979 1.408129
R(24,51) = 2.040827 1.079959
R(25,26) = 2.671408 1.413648
R(25,52) = 2.040812 1.079951
R(26,27) = 2.708130 1.433081
R(26,53) = 2.040878 1.079986
R(27,28) = 2.720354 1.439550
R(27,54) = 2.040906 1.080001
R(28,29) = 2.738451 1.449126
R(29,30) = 2.329993 1.232979
R(29,31) = 2.552484 1.350716
R(31,32) = 2.655462 1.405210
R(31,55) = 1.889719 0.999996
B(1,2,3) = 1.049474 60.130458
B(1,2,35) = 2.094021 119.978570
B(1,2,36) = 2.094009 119.977884
B(1,3,2) = 1.045615 59.909323
B(1,3,4) = 1.986777 113.833943
B(1,3,37) = 2.091285 119.821825
B(2,1,3) = 1.046503 59.960219
B(2,1,33) = 2.094467 120.004133
B(2,1,34) = 2.094551 120.008911
B(2,3,4) = 1.965182 112.596661
B(2,3,37) = 2.092269 119.878165
B(3,1,33) = 2.094480 120.004880
B(3,1,34) = 2.094574 120.010231
B(3,2,35) = 2.093984 119.976469
B(3,2,36) = 2.093987 119.976610
B(3,4,5) = 2.128576 121.958407
B(3,4,6) = 2.094490 120.005444
B(4,3,37) = 2.057154 117.866237
B(4,6,7) = 2.070626 118.638130
B(4,6,9) = 2.223382 127.390403
B(5,4,6) = 2.060090 118.034446
B(6,7,8) = 1.887389 108.139415
B(6,7,38) = 1.916410 109.802203
B(6,7,39) = 1.916427 109.803198
B(6,9,10) = 2.039871 116.876026
B(6,9,42) = 1.877756 107.587521
B(6,9,43) = 1.877806 107.590339
B(7,6,9) = 1.988788 113.949142
B(7,8,11) = 1.912336 109.568776
B(7,8,40) = 1.910205 109.446711
B(7,8,41) = 1.910218 109.447423
B(8,7,38) = 1.916449 109.804463
B(8,7,39) = 1.916436 109.803694
B(8,11,10) = 2.023468 115.936182
B(8,11,12) = 2.055909 117.794937
B(9,10,11) = 2.035770 116.641031
B(9,10,44) = 1.878821 107.648508
B(9,10,45) = 1.878820 107.648441
B(10,9,42) = 1.877786 107.589191
B(10,9,43) = 1.877760 107.587714
B(10,11,12) = 2.203796 126.268195
B(11,8,40) = 1.910221 109.447614
B(11,8,41) = 1.910156 109.443853
B(11,10,44) = 1.878917 107.654014
B(11,10,45) = 1.878893 107.652614
B(11,12,13) = 2.056362 117.820865
B(11,12,14) = 2.251026 128.974273
B(12,14,15) = 2.039779 116.870726
B(12,14,16) = 2.124488 121.724183
B(13,12,14) = 1.975766 113.203030
B(14,15,20) = 2.082100 119.295515
B(14,15,46) = 2.100550 120.352660
B(14,16,17) = 2.103397 120.515767
B(14,16,18) = 2.113115 121.072554
B(15,14,16) = 2.084130 119.411869
B(15,20,19) = 2.112297 121.025679
B(15,20,21) = 2.116189 121.248688
B(16,18,19) = 2.063310 118.218962
B(16,18,47) = 2.109941 120.890690
B(17,16,18) = 2.063769 118.245278
B(18,19,20) = 2.103411 120.516566
B(18,19,48) = 2.089897 119.742273
B(19,18,47) = 2.109935 120.890348
B(19,20,21) = 2.054405 117.708764
B(20,15,46) = 2.100536 120.351825
B(20,19,48) = 2.089878 119.741161
B(20,21,22) = 1.992194 114.144331
B(20,21,49) = 1.890044 108.291556
B(20,21,50) = 1.890033 108.290932
B(21,22,23) = 2.176829 124.723103
B(21,22,32) = 2.025081 116.028610
B(22,21,49) = 1.890011 108.289637
B(22,21,50) = 1.890041 108.291390
B(22,23,24) = 2.128318 121.943620
B(22,23,28) = 2.065688 118.355213
B(22,32,31) = 2.158458 123.670524
B(23,22,32) = 2.074672 118.869964
B(23,24,25) = 2.088946 119.687808
B(23,24,51) = 2.097106 120.155302
B(23,28,27) = 2.094818 120.024238
B(23,28,29) = 2.078797 119.106310
B(24,23,28) = 2.089135 119.698618
B(24,25,26) = 2.095355 120.054990
B(24,25,52) = 2.093944 119.974151
B(25,24,51) = 2.097133 120.156890
B(25,26,27) = 2.116996 121.294941
B(25,26,53) = 2.083090 119.352268
B(26,25,52) = 2.093887 119.970860
B(26,27,28) = 2.079073 119.122136
B(26,27,54) = 2.102010 120.436324
B(27,26,53) = 2.083099 119.352790
B(27,28,29) = 2.109480 120.864286
B(28,27,54) = 2.102101 120.441539
B(28,29,30) = 2.148751 123.114382
B(28,29,31) = 2.102594 120.469784
B(29,31,32) = 2.080384 119.197196
B(29,31,55) = 2.101375 120.399931
B(30,29,31) = 2.031520 116.397503
B(32,31,55) = 2.101427 120.402872
B(33,1,34) = 1.910616 109.470216
B(35,2,36) = 1.910670 109.473316
B(38,7,39) = 1.910616 109.470233
B(40,8,41) = 1.910663 109.472928
B(42,9,43) = 1.910705 109.475334
B(44,10,45) = 1.910581 109.468236
B(49,21,50) = 1.910616 109.470205
D(1,2,3,4) = 1.838682 105.348737
D(1,2,3,37) = -1.907053 -109.266089
D(1,3,2,35) = -1.911272 -109.507830
D(1,3,2,36) = 1.911257 109.506934
D(1,3,4,5) = 0.125565 7.194332
D(1,3,4,6) = -3.024480 -173.289965
D(2,1,3,4) = -1.802370 -103.268185
D(2,1,3,37) = 1.908663 109.358350
D(2,3,1,33) = -1.910403 -109.458050
D(2,3,1,34) = 1.910467 109.461715
D(2,3,4,5) = -1.022962 -58.611398
D(2,3,4,6) = 2.110178 120.904305
D(3,1,2,35) = 1.911212 109.504409
D(3,1,2,36) = -1.911220 -109.504859
D(3,2,1,33) = 1.910425 109.459271
D(3,2,1,34) = -1.910505 -109.463871
D(3,4,6,7) = 3.133761 179.551293
D(3,4,6,9) = 0.024127 1.382369
D(4,3,1,33) = 2.570412 147.273765
D(4,3,1,34) = 0.108097 6.193529
D(4,3,2,35) = -0.072590 -4.159093
D(4,3,2,36) = -2.533246 -145.144329
D(4,6,7,8) = -2.221359 -127.274491
D(4,6,7,38) = -0.130540 -7.479416
D(4,6,7,39) = 1.971014 112.930788
D(4,6,9,10) = 3.026645 173.414009
D(4,6,9,42) = -1.143521 -65.518899
D(4,6,9,43) = 0.913621 52.346645
D(5,4,3,37) = 2.709595 155.248377
D(5,4,6,7) = -0.015956 -0.914221
D(5,4,6,9) = -3.125591 -179.083145
D(6,4,3,37) = -0.440450 -25.235919
D(6,7,8,11) = -1.241764 -71.147844
D(6,7,8,40) = 0.852907 48.867974
D(6,7,8,41) = 2.946823 168.840510
D(6,9,10,11) = -0.438325 -25.114154
D(6,9,10,44) = 1.674238 95.926777
D(6,9,10,45) = -2.550855 -146.153205
D(7,6,9,10) = -0.084257 -4.827551
D(7,6,9,42) = 2.028763 116.239541
D(7,6,9,43) = -2.197281 -125.894915
D(7,8,11,10) = 0.711835 40.785168
D(7,8,11,12) = -2.424831 -138.932560
D(8,7,6,9) = 0.892452 51.133705
D(8,11,10,9) = 0.099409 5.695696
D(8,11,10,44) = -2.013103 -115.342324
D(8,11,10,45) = 2.211900 126.732540
D(8,11,12,13) = -0.004412 -0.252786
D(8,11,12,14) = 3.127934 179.217404
D(9,6,7,38) = 2.983270 170.928780
D(9,6,7,39) = -1.198361 -68.661016
D(9,10,11,12) = -3.047589 -174.614013
D(10,11,8,40) = -1.382826 -79.230098
D(10,11,8,41) = 2.806472 160.798996
D(10,11,12,13) = -3.140510 -179.937945
D(10,11,12,14) = -0.008164 -0.467755
D(11,8,7,38) = 2.950628 169.058503
D(11,8,7,39) = 0.849043 48.646566
D(11,10,9,42) = -2.551329 -146.180367
D(11,10,9,43) = 1.674724 95.954591
D(11,12,14,15) = 1.949957 111.724334
D(11,12,14,16) = -1.473783 -84.441552
D(12,11,8,40) = 1.763693 101.052174
D(12,11,8,41) = -0.330194 -18.918732
D(12,11,10,44) = 1.123084 64.347968
D(12,11,10,45) = -0.935098 -53.577169
D(12,14,15,20) = 3.000162 171.896624
D(12,14,15,46) = -0.141471 -8.105681
D(12,14,16,17) = 0.235649 13.501711
D(12,14,16,18) = -2.989209 -171.269057
D(13,12,14,15) = -1.200533 -68.785472
D(13,12,14,16) = 1.658912 95.048643
D(14,15,20,19) = -0.070948 -4.065005
D(14,15,20,21) = 3.097320 177.463388
D(14,16,18,19) = 0.074484 4.267595
D(14,16,18,47) = -3.067138 -175.734087
D(15,14,16,17) = 3.088127 176.936617
D(15,14,16,18) = -0.136732 -7.834151
D(15,20,19,18) = 0.009223 0.528438
D(15,20,19,48) = -3.132381 -179.472186
D(15,20,21,22) = 0.463875 26.578098
D(15,20,21,49) = 2.570298 147.267209
D(15,20,21,50) = -1.642578 -94.112798
D(16,14,15,20) = 0.133895 7.671596
D(16,14,15,46) = -3.007738 -172.330709
D(16,18,19,20) = -0.009345 -0.535438
D(16,18,19,48) = 3.132258 179.465186
D(17,16,18,19) = 3.134652 179.602344
D(17,16,18,47) = -0.006970 -0.399338
D(18,19,20,21) = 3.125056 179.052536
D(19,20,15,46) = 3.070685 175.937300
D(19,20,21,22) = -2.651897 -151.942525
D(19,20,21,49) = -0.545475 -31.253414
D(19,20,21,50) = 1.524834 87.366579
D(20,19,18,47) = 3.132277 179.466244
D(20,21,22,23) = 1.941083 111.215891
D(20,21,22,32) = -1.325611 -75.951898
D(21,20,15,46) = -0.044232 -2.534307
D(21,20,19,48) = -0.016547 -0.948088
D(21,22,23,24) = -0.073412 -4.206211
D(21,22,23,28) = 3.078354 176.376680
D(21,22,32,31) = -3.120563 -178.795075
D(22,23,24,25) = -3.078338 -176.375762
D(22,23,24,51) = 0.063246 3.623730
D(22,23,28,27) = 3.079185 176.424331
D(22,23,28,29) = -0.048102 -2.756064
D(22,32,31,29) = 0.109292 6.261972
D(22,32,31,55) = -3.032355 -173.741123
D(23,22,21,49) = -0.165358 -9.474289
D(23,22,21,50) = -2.235653 -128.093468
D(23,22,32,31) = -0.096349 -5.520380
D(23,24,25,26) = -0.048522 -2.780125
D(23,24,25,52) = 3.093082 177.220546
D(23,28,27,26) = 0.047841 2.741094
D(23,28,27,54) = -3.093770 -177.259990
D(23,28,29,30) = -3.108013 -178.076025
D(23,28,29,31) = 0.061756 3.538373
D(24,23,22,32) = -3.086620 -176.850313
D(24,23,28,27) = -0.052469 -3.006249
D(24,23,28,29) = 3.103429 177.813356
D(24,25,26,27) = 0.044840 2.569138
D(24,25,26,53) = -3.096713 -177.428597
D(25,24,23,28) = 0.052948 3.033713
D(25,26,27,28) = -0.043777 -2.508236
D(25,26,27,54) = 3.097835 177.492848
D(26,25,24,51) = 3.093079 177.220383
D(26,27,28,29) = -3.108312 -178.093153
D(27,26,25,52) = -3.096764 -177.431533
D(27,28,29,30) = 0.048008 2.750673
D(27,28,29,31) = -3.065408 -175.634928
D(28,23,22,32) = 0.065146 3.732578
D(28,23,24,51) = -3.088653 -176.966795
D(28,27,26,53) = 3.097776 177.489499
D(28,29,31,32) = -0.087700 -5.024819
D(28,29,31,55) = 3.053947 174.978277
D(29,28,27,54) = 0.033262 1.905763
D(30,29,31,32) = 3.080240 176.484751
D(30,29,31,55) = -0.061299 -3.512154
D(32,22,21,49) = 2.851134 163.357922
D(32,22,21,50) = 0.780838 44.738743
D(33,1,2,35) = -2.461548 -141.036319
D(33,1,2,36) = -0.000796 -0.045588
D(33,1,3,37) = -0.001740 -0.099700
D(34,1,2,35) = 0.000708 0.040538
D(34,1,2,36) = 2.461460 141.031269
D(34,1,3,37) = -2.464055 -141.179936
D(35,2,3,37) = 2.464860 141.226081
D(36,2,3,37) = 0.004204 0.240845
D(38,7,8,40) = -1.237887 -70.925679
D(38,7,8,41) = 0.856029 49.046857
D(39,7,8,40) = 2.943714 168.662384
D(39,7,8,41) = -1.245556 -71.365080
D(42,9,10,44) = -0.438766 -25.139436
D(42,9,10,45) = 1.619327 92.780582
D(43,9,10,44) = -2.495899 -143.004478
D(43,9,10,45) = -0.437806 -25.084460
D(47,18,19,48) = -0.009305 -0.533131
D(51,24,25,52) = -0.048502 -2.778946
D(52,25,26,53) = 0.044868 2.570733
D(53,26,27,54) = -0.043798 -2.509417
R(15,32) = 5.867880 3.105148
Current energy : -1464.2151410052
Using model Hessian from Lindh (1995).
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.811053 1.487545
R(1,3) = 2.817318 1.490861
R(1,33) = 2.078702 1.100002
R(1,34) = 2.078704 1.100003
R(2,3) = 2.812498 1.488310
R(2,35) = 2.078774 1.100040
R(2,36) = 2.078644 1.099971
R(3,4) = 2.997469 1.586192
R(3,37) = 2.078803 1.100055
R(4,5) = 2.430693 1.286268
R(4,6) = 2.803578 1.483589
R(6,7) = 2.726352 1.442723
R(6,9) = 2.765894 1.463648
R(6,38) = 3.948844 2.089638
R(6,39) = 3.948906 2.089671
R(6,42) = 3.930023 2.079678
R(6,43) = 3.930125 2.079732
R(7,8) = 2.807984 1.485921
R(7,38) = 2.078623 1.099960
R(7,39) = 2.078673 1.099986
R(8,11) = 2.707577 1.432788
R(8,40) = 2.078756 1.100030
R(8,41) = 2.078776 1.100041
R(9,10) = 2.865444 1.516328
R(9,42) = 2.078593 1.099944
R(9,43) = 2.078638 1.099968
R(10,11) = 2.753661 1.457175
R(10,44) = 2.078712 1.100007
R(10,45) = 2.078783 1.100045
R(11,12) = 2.779555 1.470877
R(11,40) = 3.924295 2.076647
R(11,41) = 3.924221 2.076608
R(11,44) = 3.921167 2.074992
R(11,45) = 3.921186 2.075002
R(12,13) = 2.309854 1.222322
R(12,14) = 2.887687 1.528098
R(14,15) = 2.727354 1.443254
R(14,16) = 2.663985 1.409720
R(15,20) = 2.579713 1.365125
R(15,46) = 2.040960 1.080029
R(16,17) = 2.551714 1.350309
R(16,18) = 2.674421 1.415243
R(18,19) = 2.666780 1.411199
R(18,47) = 2.040966 1.080033
R(19,20) = 2.709239 1.433667
R(19,48) = 2.040859 1.079976
R(20,21) = 2.916722 1.543463
R(21,22) = 2.927400 1.549113
R(21,49) = 2.078747 1.100026
R(21,50) = 2.078813 1.100061
R(22,23) = 2.745899 1.453067
R(22,32) = 2.530134 1.338889
R(23,24) = 2.778084 1.470099
R(23,28) = 2.672534 1.414244
R(24,25) = 2.660979 1.408129
R(24,51) = 2.040827 1.079959
R(25,26) = 2.671408 1.413648
R(25,52) = 2.040812 1.079951
R(26,27) = 2.708130 1.433081
R(26,53) = 2.040878 1.079986
R(27,28) = 2.720354 1.439550
R(27,54) = 2.040906 1.080001
R(28,29) = 2.738451 1.449126
R(29,30) = 2.329993 1.232979
R(29,31) = 2.552484 1.350716
R(29,55) = 3.868836 2.047300
R(31,32) = 2.655462 1.405210
R(31,55) = 1.889719 0.999996
R(32,55) = 3.962523 2.096877
R(33,34) = 3.394487 1.796285
R(35,36) = 3.394562 1.796325
R(38,39) = 3.394398 1.796238
R(40,41) = 3.394647 1.796370
R(42,43) = 3.394451 1.796266
R(44,45) = 3.394518 1.796301
R(49,50) = 3.394612 1.796352
R(49,51) = 3.740321 1.979292
B(1,2,3) = 1.049474 60.130458
B(1,2,35) = 2.094021 119.978570
B(1,2,36) = 2.094009 119.977884
B(1,3,2) = 1.045615 59.909323
B(1,3,4) = 1.986777 113.833943
B(1,3,37) = 2.091285 119.821825
B(1,33,34) = 0.615489 35.264913
B(1,34,33) = 0.615488 35.264871
B(2,1,3) = 1.046503 59.960219
B(2,1,33) = 2.094467 120.004133
B(2,1,34) = 2.094551 120.008911
B(2,3,4) = 1.965182 112.596661
B(2,3,37) = 2.092269 119.878165
B(2,35,36) = 0.615439 35.262066
B(2,36,35) = 0.615484 35.264618
B(3,1,33) = 2.094480 120.004880
B(3,1,34) = 2.094574 120.010231
B(3,2,35) = 2.093984 119.976469
B(3,2,36) = 2.093987 119.976610
B(3,4,5) = 2.128576 121.958407
B(3,4,6) = 2.094490 120.005444
B(4,3,37) = 2.057154 117.866237
B(4,6,7) = 2.070626 118.638130
B(4,6,9) = 2.223382 127.390403
B(4,6,38) = 1.556189 89.163079
B(4,6,39) = 2.196571 125.854235
B(4,6,42) = 1.937369 111.003066
B(4,6,43) = 1.854296 106.243310
B(5,4,6) = 2.060090 118.034446
B(6,7,8) = 1.887389 108.139415
B(6,7,38) = 1.916410 109.802203
B(6,7,39) = 1.916427 109.803198
B(6,9,10) = 2.039871 116.876026
B(6,9,42) = 1.877756 107.587521
B(6,9,43) = 1.877806 107.590339
B(6,38,7) = 0.707047 40.510819
B(6,38,39) = 1.126549 64.546513
B(6,39,7) = 0.707029 40.509751
B(6,39,38) = 1.126516 64.544640
B(6,42,9) = 0.735406 42.135659
B(6,42,43) = 1.124274 64.416157
B(6,43,9) = 0.735368 42.133505
B(6,43,42) = 1.124220 64.413050
B(7,6,9) = 1.988788 113.949142
B(7,6,38) = 0.518136 29.686978
B(7,6,39) = 0.518137 29.687051
B(7,6,42) = 2.158289 123.660849
B(7,6,43) = 2.240438 128.367621
B(7,8,11) = 1.912336 109.568776
B(7,8,40) = 1.910205 109.446711
B(7,8,41) = 1.910218 109.447423
B(7,38,39) = 0.615497 35.265371
B(7,39,38) = 0.615480 35.264396
B(8,7,38) = 1.916449 109.804463
B(8,7,39) = 1.916436 109.803694
B(8,11,10) = 2.023468 115.936182
B(8,11,12) = 2.055909 117.794937
B(8,11,40) = 0.523013 29.966425
B(8,11,41) = 0.523043 29.968129
B(8,11,44) = 2.179623 124.883193
B(8,11,45) = 2.277280 130.478542
B(8,40,11) = 0.708359 40.585961
B(8,40,41) = 0.615468 35.263732
B(8,41,11) = 0.708395 40.588019
B(8,41,40) = 0.615461 35.263340
B(9,6,38) = 2.497437 143.092575
B(9,6,39) = 1.759863 100.832726
B(9,6,42) = 0.528430 30.276821
B(9,6,43) = 0.528419 30.276157
B(9,10,11) = 2.035770 116.641031
B(9,10,44) = 1.878821 107.648508
B(9,10,45) = 1.878820 107.648441
B(9,42,43) = 0.615451 35.262773
B(9,43,42) = 0.615436 35.261893
B(10,9,42) = 1.877786 107.589191
B(10,9,43) = 1.877760 107.587714
B(10,11,12) = 2.203796 126.268195
B(10,11,40) = 1.870215 107.155405
B(10,11,41) = 2.503299 143.428444
B(10,11,44) = 0.529567 30.341951
B(10,11,45) = 0.529589 30.343199
B(10,44,11) = 0.733109 42.004035
B(10,44,45) = 0.615518 35.266576
B(10,45,11) = 0.733111 42.004188
B(10,45,44) = 0.615494 35.265189
B(11,8,40) = 1.910221 109.447614
B(11,8,41) = 1.910156 109.443853
B(11,10,44) = 1.878917 107.654014
B(11,10,45) = 1.878893 107.652614
B(11,12,13) = 2.056362 117.820865
B(11,12,14) = 2.251026 128.974273
B(11,40,41) = 1.123490 64.371234
B(11,41,40) = 1.123529 64.373472
B(11,44,45) = 1.123156 64.352084
B(11,45,44) = 1.123146 64.351509
B(12,11,40) = 2.081370 119.253710
B(12,11,41) = 1.556746 89.195004
B(12,11,44) = 1.911573 109.525085
B(12,11,45) = 1.842837 105.586793
B(12,14,15) = 2.039779 116.870726
B(12,14,16) = 2.124488 121.724183
B(13,12,14) = 1.975766 113.203030
B(14,15,20) = 2.082100 119.295515
B(14,15,46) = 2.100550 120.352660
B(14,16,17) = 2.103397 120.515767
B(14,16,18) = 2.113115 121.072554
B(15,14,16) = 2.084130 119.411869
B(15,20,19) = 2.112297 121.025679
B(15,20,21) = 2.116189 121.248688
B(16,18,19) = 2.063310 118.218962
B(16,18,47) = 2.109941 120.890690
B(17,16,18) = 2.063769 118.245278
B(18,19,20) = 2.103411 120.516566
B(18,19,48) = 2.089897 119.742273
B(19,18,47) = 2.109935 120.890348
B(19,20,21) = 2.054405 117.708764
B(20,15,46) = 2.100536 120.351825
B(20,19,48) = 2.089878 119.741161
B(20,21,22) = 1.992194 114.144331
B(20,21,49) = 1.890044 108.291556
B(20,21,50) = 1.890033 108.290932
B(21,22,23) = 2.176829 124.723103
B(21,22,32) = 2.025081 116.028610
B(21,49,50) = 0.615500 35.265541
B(21,49,51) = 2.196383 125.843493
B(21,50,49) = 0.615477 35.264253
B(22,21,49) = 1.890011 108.289637
B(22,21,50) = 1.890041 108.291390
B(22,23,24) = 2.128318 121.943620
B(22,23,28) = 2.065688 118.355213
B(22,32,31) = 2.158458 123.670524
B(22,32,55) = 2.578524 147.738561
B(23,22,32) = 2.074672 118.869964
B(23,24,25) = 2.088946 119.687808
B(23,24,51) = 2.097106 120.155302
B(23,28,27) = 2.094818 120.024238
B(23,28,29) = 2.078797 119.106310
B(24,23,28) = 2.089135 119.698618
B(24,25,26) = 2.095355 120.054990
B(24,25,52) = 2.093944 119.974151
B(24,51,49) = 2.021449 115.820505
B(25,24,51) = 2.097133 120.156890
B(25,26,27) = 2.116996 121.294941
B(25,26,53) = 2.083090 119.352268
B(26,25,52) = 2.093887 119.970860
B(26,27,28) = 2.079073 119.122136
B(26,27,54) = 2.102010 120.436324
B(27,26,53) = 2.083099 119.352790
B(27,28,29) = 2.109480 120.864286
B(28,27,54) = 2.102101 120.441539
B(28,29,30) = 2.148751 123.114382
B(28,29,31) = 2.102594 120.469784
B(28,29,55) = 2.535015 145.245640
B(29,31,32) = 2.080384 119.197196
B(29,31,55) = 2.101375 120.399931
B(29,55,31) = 0.605348 34.683879
B(29,55,32) = 1.221613 69.993288
B(30,29,31) = 2.031520 116.397503
B(30,29,55) = 1.597359 91.521936
B(31,29,55) = 0.434870 24.916190
B(31,32,55) = 0.423901 24.287719
B(31,55,32) = 0.616265 35.309409
B(32,31,55) = 2.101427 120.402872
B(33,1,34) = 1.910616 109.470216
B(35,2,36) = 1.910670 109.473316
B(38,6,39) = 0.888527 50.908847
B(38,6,42) = 2.603286 149.157275
B(38,6,43) = 2.558308 146.580227
B(38,7,39) = 1.910616 109.470233
B(39,6,42) = 1.718309 98.451835
B(39,6,43) = 2.223113 127.374969
B(40,8,41) = 1.910663 109.472928
B(40,11,41) = 0.894574 51.255294
B(40,11,44) = 2.286123 130.985171
B(40,11,45) = 1.879276 107.674606
B(41,11,44) = 2.406757 137.897042
B(41,11,45) = 2.772500 158.852542
B(42,6,43) = 0.893099 51.170793
B(42,9,43) = 1.910705 109.475334
B(44,10,45) = 1.910581 109.468236
B(44,11,45) = 0.895291 51.296407
B(49,21,50) = 1.910616 109.470205
B(50,49,51) = 2.538514 145.446118
D(1,2,3,4) = 1.838682 105.348737
D(1,2,3,37) = -1.907053 -109.266089
D(1,2,35,36) = 2.524925 144.667572
D(1,2,36,35) = -2.524930 -144.667852
D(1,3,2,35) = -1.911272 -109.507830
D(1,3,2,36) = 1.911257 109.506934
D(1,3,4,5) = 0.125565 7.194332
D(1,3,4,6) = -3.024480 -173.289965
D(2,1,3,4) = -1.802370 -103.268185
D(2,1,3,37) = 1.908663 109.358350
D(2,1,33,34) = 2.526476 144.756385
D(2,1,34,33) = -2.526441 -144.754434
D(2,3,1,33) = -1.910403 -109.458050
D(2,3,1,34) = 1.910467 109.461715
D(2,3,4,5) = -1.022962 -58.611398
D(2,3,4,6) = 2.110178 120.904305
D(3,1,2,35) = 1.911212 109.504409
D(3,1,2,36) = -1.911220 -109.504859
D(3,1,33,34) = -2.526537 -144.759879
D(3,1,34,33) = 2.526498 144.757695
D(3,2,1,33) = 1.910425 109.459271
D(3,2,1,34) = -1.910505 -109.463871
D(3,2,35,36) = -2.524832 -144.662242
D(3,2,36,35) = 2.524831 144.662185
D(3,4,6,7) = 3.133761 179.551293
D(3,4,6,9) = 0.024127 1.382369
D(3,4,6,38) = 3.069241 175.854581
D(3,4,6,39) = -2.551700 -146.201620
D(3,4,6,42) = -0.489692 -28.057295
D(3,4,6,43) = 0.452901 25.949343
D(4,3,1,33) = 2.570412 147.273765
D(4,3,1,34) = 0.108097 6.193529
D(4,3,2,35) = -0.072590 -4.159093
D(4,3,2,36) = -2.533246 -145.144329
D(4,6,7,8) = -2.221359 -127.274491
D(4,6,7,38) = -0.130540 -7.479416
D(4,6,7,39) = 1.971014 112.930788
D(4,6,9,10) = 3.026645 173.414009
D(4,6,9,42) = -1.143521 -65.518899
D(4,6,9,43) = 0.913621 52.346645
D(4,6,38,7) = 3.027085 173.439185
D(4,6,38,39) = 2.444340 140.050352
D(4,6,39,7) = -1.497068 -85.775678
D(4,6,39,38) = -0.914324 -52.386930
D(4,6,42,9) = 2.255593 129.235954
D(4,6,42,43) = 1.646479 94.336295
D(4,6,43,9) = -2.427160 -139.066028
D(4,6,43,42) = -1.818032 -104.165576
D(5,4,3,37) = 2.709595 155.248377
D(5,4,6,7) = -0.015956 -0.914221
D(5,4,6,9) = -3.125591 -179.083145
D(5,4,6,38) = -0.080476 -4.610933
D(5,4,6,39) = 0.581768 33.332867
D(5,4,6,42) = 2.643776 151.477191
D(5,4,6,43) = -2.696816 -154.516170
D(6,4,3,37) = -0.440450 -25.235919
D(6,7,8,11) = -1.241764 -71.147844
D(6,7,8,40) = 0.852907 48.867974
D(6,7,8,41) = 2.946823 168.840510
D(6,7,38,39) = 2.105073 120.611805
D(6,7,39,38) = -2.105063 -120.611199
D(6,9,10,11) = -0.438325 -25.114154
D(6,9,10,44) = 1.674238 95.926777
D(6,9,10,45) = -2.550855 -146.153205
D(6,9,42,43) = 2.035729 116.638658
D(6,9,43,42) = -2.035698 -116.636877
D(6,38,7,8) = 2.073004 118.774369
D(6,38,7,39) = -2.105073 -120.611805
D(6,38,39,7) = 0.667675 38.254961
D(6,39,7,8) = -2.073006 -118.774506
D(6,39,7,38) = 2.105063 120.611199
D(6,39,38,7) = -0.667675 -38.254961
D(6,42,9,10) = 2.211766 126.724873
D(6,42,9,43) = -2.035729 -116.638658
D(6,42,43,9) = 0.727308 41.671706
D(6,43,9,10) = -2.211781 -126.725720
D(6,43,9,42) = 2.035698 116.636877
D(6,43,42,9) = -0.727308 -41.671706
D(7,6,9,10) = -0.084257 -4.827551
D(7,6,9,42) = 2.028763 116.239541
D(7,6,9,43) = -2.197281 -125.894915
D(7,6,38,39) = -0.582745 -33.388833
D(7,6,39,38) = 0.582744 33.388748
D(7,6,42,9) = -1.396563 -80.017148
D(7,6,42,43) = -2.005677 -114.916807
D(7,6,43,9) = 1.235370 70.781480
D(7,6,43,42) = 1.844498 105.681933
D(7,8,11,10) = 0.711835 40.785168
D(7,8,11,12) = -2.424831 -138.932560
D(7,8,11,40) = 2.094662 120.015266
D(7,8,11,41) = -2.094636 -120.013828
D(7,8,11,44) = 0.121612 6.967835
D(7,8,11,45) = 1.273111 72.943906
D(7,8,40,11) = -2.095966 -120.090008
D(7,8,40,41) = 2.093643 119.956905
D(7,8,41,11) = 2.095933 120.088140
D(7,8,41,40) = -2.093635 -119.956469
D(7,38,6,9) = -0.242302 -13.882865
D(7,38,6,39) = 0.582745 33.388833
D(7,38,6,42) = 0.715713 41.007327
D(7,38,6,43) = -1.178046 -67.497042
D(7,39,6,9) = 2.093051 119.922981
D(7,39,6,38) = -0.582744 -33.388748
D(7,39,6,42) = 2.627619 150.551490
D(7,39,6,43) = 1.810270 103.720826
D(8,7,6,9) = 0.892452 51.133705
D(8,7,6,38) = -2.090818 -119.795074
D(8,7,6,39) = 2.090812 119.794722
D(8,7,6,42) = 1.466840 84.043742
D(8,7,6,43) = 0.344524 19.739795
D(8,7,38,39) = -2.105108 -120.613827
D(8,7,39,38) = 2.105117 120.614295
D(8,11,10,9) = 0.099409 5.695696
D(8,11,10,44) = -2.013103 -115.342324
D(8,11,10,45) = 2.211900 126.732540
D(8,11,12,13) = -0.004412 -0.252786
D(8,11,12,14) = 3.127934 179.217404
D(8,11,40,41) = 0.588138 33.697842
D(8,11,41,40) = -0.588104 -33.695872
D(8,11,44,10) = 1.434759 82.205610
D(8,11,44,45) = 2.043657 117.092898
D(8,11,45,10) = -1.245332 -71.352272
D(8,11,45,44) = -1.854204 -106.238074
D(8,40,11,10) = 1.961668 112.395269
D(8,40,11,12) = -1.669532 -95.657131
D(8,40,11,41) = -0.588138 -33.697842
D(8,40,11,44) = 1.580659 90.565070
D(8,40,11,45) = 2.517277 144.229368
D(8,40,41,11) = 0.675391 38.697034
D(8,41,11,10) = -0.519428 -29.761059
D(8,41,11,12) = 2.850659 163.330749
D(8,41,11,40) = 0.588104 33.695872
D(8,41,11,44) = -1.357664 -77.788401
D(8,41,11,45) = 0.492435 28.214448
D(8,41,40,11) = -0.675391 -38.697034
D(9,6,7,38) = 2.983270 170.928780
D(9,6,7,39) = -1.198361 -68.661016
D(9,6,38,39) = -0.825047 -47.271699
D(9,6,39,38) = 2.675794 153.311730
D(9,6,42,43) = -0.609114 -34.899659
D(9,6,43,42) = 0.609128 34.900453
D(9,10,11,12) = -3.047589 -174.614013
D(9,10,11,40) = -0.439900 -25.204391
D(9,10,11,41) = 0.378751 21.700814
D(9,10,11,44) = 2.112512 121.038019
D(9,10,11,45) = -2.112491 -121.036844
D(9,10,44,11) = -2.208130 -126.516546
D(9,10,44,45) = 2.037458 116.737717
D(9,10,45,11) = 2.208114 126.515620
D(9,10,45,44) = -2.037458 -116.737760
D(9,42,6,38) = -1.797662 -102.998451
D(9,42,6,39) = -1.693445 -97.027279
D(9,42,6,43) = 0.609114 34.899659
D(9,43,6,38) = 1.858499 106.484156
D(9,43,6,39) = 0.574694 32.927568
D(9,43,6,42) = -0.609128 -34.900453
D(10,9,6,38) = 0.046139 2.643563
D(10,9,6,39) = -0.573183 -32.840995
D(10,9,6,42) = -2.113019 -121.067092
D(10,9,6,43) = 2.113024 121.067364
D(10,9,42,43) = -2.035690 -116.636470
D(10,9,43,42) = 2.035707 116.637403
D(10,11,8,40) = -1.382826 -79.230098
D(10,11,8,41) = 2.806472 160.798996
D(10,11,12,13) = -3.140510 -179.937945
D(10,11,12,14) = -0.008164 -0.467755
D(10,11,40,41) = 2.549806 146.093111
D(10,11,41,40) = -1.107532 -63.456931
D(10,11,44,45) = 0.608898 34.887288
D(10,11,45,44) = -0.608872 -34.885802
D(10,44,11,12) = -2.260969 -129.543998
D(10,44,11,40) = 0.780123 44.697760
D(10,44,11,41) = 2.072214 118.729143
D(10,44,11,45) = -0.608898 -34.887288
D(10,44,45,11) = 0.724691 41.521730
D(10,45,11,12) = 2.402619 137.659919
D(10,45,11,40) = -1.639293 -93.924561
D(10,45,11,41) = -1.561019 -89.439826
D(10,45,11,44) = 0.608872 34.885802
D(10,45,44,11) = -0.724691 -41.521730
D(11,8,7,38) = 2.950628 169.058503
D(11,8,7,39) = 0.849043 48.646566
D(11,8,40,41) = -2.093576 -119.953087
D(11,8,41,40) = 2.093617 119.955391
D(11,10,9,42) = -2.551329 -146.180367
D(11,10,9,43) = 1.674724 95.954591
D(11,10,44,45) = -2.037597 -116.745736
D(11,10,45,44) = 2.037613 116.746621
D(11,12,14,15) = 1.949957 111.724334
D(11,12,14,16) = -1.473783 -84.441552
D(11,40,8,41) = 2.093576 119.953087
D(11,41,8,40) = -2.093617 -119.955391
D(11,44,10,45) = 2.037597 116.745736
D(11,45,10,44) = -2.037613 -116.746621
D(12,11,8,40) = 1.763693 101.052174
D(12,11,8,41) = -0.330194 -18.918732
D(12,11,10,44) = 1.123084 64.347968
D(12,11,10,45) = -0.935098 -53.577169
D(12,11,40,41) = -1.081394 -61.959289
D(12,11,41,40) = 2.262555 129.634877
D(12,11,44,45) = -1.652071 -94.656710
D(12,11,45,44) = 1.793747 102.774117
D(12,14,15,20) = 3.000162 171.896624
D(12,14,15,46) = -0.141471 -8.105681
D(12,14,16,17) = 0.235649 13.501711
D(12,14,16,18) = -2.989209 -171.269057
D(13,12,11,40) = 0.592256 33.933768
D(13,12,11,41) = -0.167102 -9.574227
D(13,12,11,44) = -2.636255 -151.046302
D(13,12,11,45) = 2.707009 155.100167
D(13,12,14,15) = -1.200533 -68.785472
D(13,12,14,16) = 1.658912 95.048643
D(14,12,11,40) = -2.558584 -146.596042
D(14,12,11,41) = 2.965244 169.895963
D(14,12,11,44) = 0.496090 28.423888
D(14,12,11,45) = -0.443831 -25.429643
D(14,15,20,19) = -0.070948 -4.065005
D(14,15,20,21) = 3.097320 177.463388
D(14,16,18,19) = 0.074484 4.267595
D(14,16,18,47) = -3.067138 -175.734087
D(15,14,16,17) = 3.088127 176.936617
D(15,14,16,18) = -0.136732 -7.834151
D(15,20,19,18) = 0.009223 0.528438
D(15,20,19,48) = -3.132381 -179.472186
D(15,20,21,22) = 0.463875 26.578098
D(15,20,21,49) = 2.570298 147.267209
D(15,20,21,50) = -1.642578 -94.112798
D(16,14,15,20) = 0.133895 7.671596
D(16,14,15,46) = -3.007738 -172.330709
D(16,18,19,20) = -0.009345 -0.535438
D(16,18,19,48) = 3.132258 179.465186
D(17,16,18,19) = 3.134652 179.602344
D(17,16,18,47) = -0.006970 -0.399338
D(18,19,20,21) = 3.125056 179.052536
D(19,20,15,46) = 3.070685 175.937300
D(19,20,21,22) = -2.651897 -151.942525
D(19,20,21,49) = -0.545475 -31.253414
D(19,20,21,50) = 1.524834 87.366579
D(20,19,18,47) = 3.132277 179.466244
D(20,21,22,23) = 1.941083 111.215891
D(20,21,22,32) = -1.325611 -75.951898
D(20,21,49,50) = 2.057206 117.869213
D(20,21,49,51) = -1.824831 -104.555090
D(20,21,50,49) = -2.057213 -117.869604
D(21,20,15,46) = -0.044232 -2.534307
D(21,20,19,48) = -0.016547 -0.948088
D(21,22,23,24) = -0.073412 -4.206211
D(21,22,23,28) = 3.078354 176.376680
D(21,22,32,31) = -3.120563 -178.795075
D(21,22,32,55) = 3.078515 176.385911
D(21,49,51,24) = -0.379674 -21.753738
D(21,50,49,51) = -1.302281 -74.615203
D(22,21,49,50) = -2.057196 -117.868660
D(22,21,49,51) = 0.343953 19.707037
D(22,21,50,49) = 2.057177 117.867564
D(22,23,24,25) = -3.078338 -176.375762
D(22,23,24,51) = 0.063246 3.623730
D(22,23,28,27) = 3.079185 176.424331
D(22,23,28,29) = -0.048102 -2.756064
D(22,32,31,29) = 0.109292 6.261972
D(22,32,31,55) = -3.032355 -173.741123
D(22,32,55,29) = 0.170841 9.788443
D(22,32,55,31) = 0.170807 9.786546
D(23,22,21,49) = -0.165358 -9.474289
D(23,22,21,50) = -2.235653 -128.093468
D(23,22,32,31) = -0.096349 -5.520380
D(23,22,32,55) = -0.180456 -10.339394
D(23,24,25,26) = -0.048522 -2.780125
D(23,24,25,52) = 3.093082 177.220546
D(23,24,51,49) = 0.093631 5.364653
D(23,28,27,26) = 0.047841 2.741094
D(23,28,27,54) = -3.093770 -177.259990
D(23,28,29,30) = -3.108013 -178.076025
D(23,28,29,31) = 0.061756 3.538373
D(23,28,29,55) = 0.126491 7.247428
D(24,23,22,32) = -3.086620 -176.850313
D(24,23,28,27) = -0.052469 -3.006249
D(24,23,28,29) = 3.103429 177.813356
D(24,25,26,27) = 0.044840 2.569138
D(24,25,26,53) = -3.096713 -177.428597
D(24,51,49,50) = 0.377307 21.618122
D(25,24,23,28) = 0.052948 3.033713
D(25,24,51,49) = -3.047971 -174.635857
D(25,26,27,28) = -0.043777 -2.508236
D(25,26,27,54) = 3.097835 177.492848
D(26,25,24,51) = 3.093079 177.220383
D(26,27,28,29) = -3.108312 -178.093153
D(27,26,25,52) = -3.096764 -177.431533
D(27,28,29,30) = 0.048008 2.750673
D(27,28,29,31) = -3.065408 -175.634928
D(27,28,29,55) = -3.000673 -171.925873
D(28,23,22,32) = 0.065146 3.732578
D(28,23,24,51) = -3.088653 -176.966795
D(28,27,26,53) = 3.097776 177.489499
D(28,29,31,32) = -0.087700 -5.024819
D(28,29,31,55) = 3.053947 174.978277
D(28,29,55,31) = -0.132735 -7.605151
D(28,29,55,32) = -0.132769 -7.607078
D(29,28,27,54) = 0.033262 1.905763
D(29,31,32,55) = -3.141539 -179.996904
D(29,31,55,32) = 3.141538 179.996867
D(29,55,31,32) = -3.141538 -179.996867
D(29,55,32,31) = 0.000033 0.001897
D(30,29,31,32) = 3.080240 176.484751
D(30,29,31,55) = -0.061299 -3.512154
D(30,29,55,31) = 3.086673 176.853333
D(30,29,55,32) = 3.086639 176.851406
D(31,29,55,32) = -0.000034 -0.001927
D(32,22,21,49) = 2.851134 163.357922
D(32,22,21,50) = 0.780838 44.738743
D(32,31,29,55) = 3.141539 179.996905
D(33,1,2,35) = -2.461548 -141.036319
D(33,1,2,36) = -0.000796 -0.045588
D(33,1,3,37) = -0.001740 -0.099700
D(34,1,2,35) = 0.000708 0.040538
D(34,1,2,36) = 2.461460 141.031269
D(34,1,3,37) = -2.464055 -141.179936
D(35,2,3,37) = 2.464860 141.226081
D(36,2,3,37) = 0.004204 0.240845
D(38,6,7,39) = 2.101555 120.410204
D(38,6,9,42) = 2.159158 123.710654
D(38,6,9,43) = -2.066885 -118.423801
D(38,6,42,43) = -2.406776 -137.898110
D(38,6,43,42) = 2.467627 141.384609
D(38,7,6,39) = -2.101555 -120.410204
D(38,7,6,42) = -2.725527 -156.161183
D(38,7,6,43) = 2.435343 139.534869
D(38,7,8,40) = -1.237887 -70.925679
D(38,7,8,41) = 0.856029 49.046857
D(38,39,6,42) = -3.072823 -176.059762
D(38,39,6,43) = 2.393014 137.109575
D(39,6,9,42) = 1.539836 88.226097
D(39,6,9,43) = -2.686208 -153.908359
D(39,6,42,43) = -2.302559 -131.926938
D(39,6,43,42) = 1.183822 67.828021
D(39,7,6,42) = -0.623972 -35.750980
D(39,7,6,43) = -1.746288 -100.054927
D(39,7,8,40) = 2.943714 168.662384
D(39,7,8,41) = -1.245556 -71.365080
D(39,38,6,42) = 0.132968 7.618494
D(39,38,6,43) = -1.760791 -100.885875
D(40,8,11,41) = 2.093887 119.970906
D(40,8,11,44) = -1.973050 -113.047431
D(40,8,11,45) = -0.821550 -47.071360
D(40,11,8,41) = -2.093887 -119.970906
D(40,11,10,44) = -2.552412 -146.242411
D(40,11,10,45) = 1.672592 95.832453
D(40,11,44,45) = 1.389021 79.585049
D(40,11,45,44) = -2.248165 -128.810363
D(40,41,11,44) = -1.945768 -111.484273
D(40,41,11,45) = -0.095669 -5.481424
D(41,8,11,44) = 2.216248 126.981663
D(41,8,11,45) = -2.915438 -167.042266
D(41,11,10,44) = -1.733761 -99.337205
D(41,11,10,45) = 2.491242 142.737658
D(41,11,44,45) = 2.681113 153.616432
D(41,11,45,44) = -2.169892 -124.325628
D(41,40,11,44) = 2.168797 124.262912
D(41,40,11,45) = 3.105416 177.927211
D(42,6,9,43) = 2.057142 117.865544
D(42,9,6,43) = -2.057142 -117.865544
D(42,9,10,44) = -0.438766 -25.139436
D(42,9,10,45) = 1.619327 92.780582
D(43,9,10,44) = -2.495899 -143.004478
D(43,9,10,45) = -0.437806 -25.084460
D(44,10,11,45) = 2.058182 117.925137
D(44,11,10,45) = -2.058182 -117.925137
D(47,18,19,48) = -0.009305 -0.533131
D(50,21,49,51) = 2.401149 137.575697
D(51,24,25,52) = -0.048502 -2.778946
D(52,25,26,53) = 0.044868 2.570733
D(53,26,27,54) = -0.043798 -2.509417
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 7.69937 1.00000 1
1 3.59322 1.74120 1
2 1.67624 2.72764 1
3 0.89170 3.73432 1
4 0.61043 4.53592 1
5 0.51896 4.99225 1
6 0.50086 5.10741 1
7 0.50000 5.11316 1
------------------------------------------------
Norm of target step-size 0.50000
Projected energy change by RFO approximation: -0.0837567276
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.487545 -0.019431 -0.006127 1.481418
2 R(1,3) = 1.490861 0.027433 0.009683 1.500544
3 R(1,33) = 1.100002 -0.132030 -0.007334 1.092668
4 R(1,34) = 1.100003 -0.158750 -0.012055 1.087948
5 R(2,3) = 1.488310 0.084496 0.003024 1.491334
6 R(2,35) = 1.100040 -0.143689 -0.009579 1.090462
7 R(2,36) = 1.099971 -0.130450 -0.007932 1.092039
8 R(3,4) = 1.586192 -0.422833 -0.030367 1.555825
9 R(3,37) = 1.100055 -0.159561 -0.010058 1.089997
10 R(4,5) = 1.286268 -1.125835 -0.051893 1.234374
11 R(4,6) = 1.483589 -0.790950 -0.050120 1.433469
12 R(6,7) = 1.442723 0.044515 0.009887 1.452610
13 R(6,9) = 1.463648 -0.004087 -0.006705 1.456943
14 R(7,8) = 1.485921 0.155662 0.017570 1.503491
15 R(7,38) = 1.099960 -0.138249 -0.008599 1.091361
16 R(7,39) = 1.099986 -0.065478 -0.004351 1.095636
17 R(8,11) = 1.432788 0.101703 0.011120 1.443908
18 R(8,40) = 1.100030 -0.064894 -0.004287 1.095743
19 R(8,41) = 1.100041 -0.131310 -0.008797 1.091244
20 R(9,10) = 1.516328 0.183324 0.000527 1.516855
21 R(9,42) = 1.099944 -0.087203 -0.005228 1.094716
22 R(9,43) = 1.099968 -0.084930 -0.005502 1.094466
23 R(10,11) = 1.457175 0.033191 -0.000527 1.456648
24 R(10,44) = 1.100007 -0.083722 -0.005288 1.094719
25 R(10,45) = 1.100045 -0.093492 -0.006570 1.093475
26 R(11,12) = 1.470877 -0.714994 -0.044001 1.426876
27 R(12,13) = 1.222322 -0.441617 -0.018549 1.203772
28 R(12,14) = 1.528098 -0.135511 -0.008300 1.519798
29 R(14,15) = 1.443254 -0.320947 -0.016877 1.426376
30 R(14,16) = 1.409720 -0.383914 -0.020837 1.388883
31 R(15,20) = 1.365125 0.068185 0.004055 1.369180
32 R(15,46) = 1.080029 -0.077610 -0.005088 1.074941
33 R(16,17) = 1.350309 -0.199343 -0.010191 1.340118
34 R(16,18) = 1.415243 -0.246179 -0.015277 1.399966
35 R(18,19) = 1.411199 -0.307776 -0.018800 1.392399
36 R(18,47) = 1.080033 -0.043745 -0.002859 1.077174
37 R(19,20) = 1.433667 -0.265367 -0.015896 1.417771
38 R(19,48) = 1.079976 -0.034974 -0.002272 1.077704
39 R(20,21) = 1.543463 -0.049653 -0.003965 1.539498
40 R(21,22) = 1.549113 -0.176687 -0.012743 1.536370
41 R(21,49) = 1.100026 -0.130065 -0.007482 1.092543
42 R(21,50) = 1.100061 -0.103234 -0.007297 1.092763
43 R(22,23) = 1.453067 0.083534 0.002330 1.455397
44 R(22,32) = 1.338889 -0.716099 -0.034901 1.303988
45 R(23,24) = 1.470099 -0.444664 -0.030739 1.439360
46 R(23,28) = 1.414244 -0.232565 -0.017405 1.396840
47 R(24,25) = 1.408129 -0.291925 -0.018863 1.389267
48 R(24,51) = 1.079959 -0.063517 -0.004314 1.075645
49 R(25,26) = 1.413648 -0.162344 -0.009391 1.404258
50 R(25,52) = 1.079951 -0.035669 -0.002078 1.077873
51 R(26,27) = 1.433081 -0.475877 -0.026703 1.406377
52 R(26,53) = 1.079986 -0.036728 -0.002730 1.077257
53 R(27,28) = 1.439550 -0.353759 -0.018575 1.420975
54 R(27,54) = 1.080001 -0.056405 -0.003877 1.076124
55 R(28,29) = 1.449126 0.006739 -0.000345 1.448781
56 R(29,30) = 1.232979 -0.337364 -0.013727 1.219252
57 R(29,31) = 1.350716 0.020181 0.000340 1.351056
58 R(31,32) = 1.405210 -0.399305 -0.012969 1.392241
59 R(31,55) = 0.999996 -0.083832 -0.005700 0.994297
60 B(1,2,3) = 60.130458 -0.000020 0.500074 60.630532
61 B(1,2,35) = 119.978570 -0.000103 -0.390124 119.588446
62 B(1,2,36) = 119.977884 -0.000184 -0.237444 119.740440
63 B(1,3,2) = 59.909323 -0.000285 -0.551440 59.357883
64 B(1,3,4) = 113.833943 0.000411 1.146238 114.980181
65 B(1,3,37) = 119.821825 0.000051 0.017082 119.838907
66 B(2,1,3) = 59.960219 0.000305 0.051366 60.011585
67 B(2,1,33) = 120.004133 -0.000337 -0.728988 119.275144
68 B(2,1,34) = 120.008911 -0.000187 0.226040 120.234951
69 B(2,3,4) = 112.596661 0.000424 1.026991 113.623652
70 B(2,3,37) = 119.878165 0.000026 -0.197980 119.680185
71 B(3,1,33) = 120.004880 -0.000316 -0.388424 119.616456
72 B(3,1,34) = 120.010231 -0.000319 0.082840 120.093071
73 B(3,2,35) = 119.976469 -0.000187 -0.596185 119.380284
74 B(3,2,36) = 119.976610 -0.000175 -0.393141 119.583469
75 B(3,4,5) = 121.958407 -0.000032 1.179990 123.138397
76 B(3,4,6) = 120.005444 -0.001072 -4.498228 115.507216
77 B(4,3,37) = 117.866237 -0.000445 -0.997254 116.868983
78 B(4,6,7) = 118.638130 0.000585 5.265305 123.903435
79 B(4,6,9) = 127.390403 -0.001612 -6.047255 121.343148
80 B(5,4,6) = 118.034446 0.001103 3.312441 121.346886
81 B(6,7,8) = 108.139415 -0.000212 0.345554 108.484969
82 B(6,7,38) = 109.802203 0.000192 -0.010442 109.791761
83 B(6,7,39) = 109.803198 -0.000133 -0.481920 109.321278
84 B(6,9,10) = 116.876026 -0.000607 -0.198304 116.677723
85 B(6,9,42) = 107.587521 0.000424 0.465071 108.052592
86 B(6,9,43) = 107.590339 0.000335 -0.045973 107.544366
87 B(7,6,9) = 113.949142 0.001029 0.790238 114.739380
88 B(7,8,11) = 109.568776 -0.000681 -0.817890 108.750886
89 B(7,8,40) = 109.446711 0.000086 -0.081263 109.365448
90 B(7,8,41) = 109.447423 0.000433 0.775866 110.223289
91 B(8,7,38) = 109.804463 0.000207 0.764874 110.569337
92 B(8,7,39) = 109.803694 0.000138 -0.500964 109.302731
93 B(8,11,10) = 115.936182 0.000881 0.746208 116.682390
94 B(8,11,12) = 117.794937 0.000772 5.814232 123.609169
95 B(9,10,11) = 116.641031 -0.000366 0.358288 116.999319
96 B(9,10,44) = 107.648508 0.000196 0.034375 107.682882
97 B(9,10,45) = 107.648441 -0.000124 -0.252324 107.396116
98 B(10,9,42) = 107.589191 -0.000162 -0.554536 107.034655
99 B(10,9,43) = 107.587714 0.000342 0.645982 108.233696
100 B(10,11,12) = 126.268195 -0.001653 -6.559828 119.708366
101 B(11,8,40) = 109.447614 0.000121 -0.212817 109.234797
102 B(11,8,41) = 109.443853 0.000339 0.702885 110.146738
103 B(11,10,44) = 107.654014 0.000290 -0.049025 107.604989
104 B(11,10,45) = 107.652614 0.000317 0.174409 107.827023
105 B(11,12,13) = 117.820865 0.001543 4.929834 122.750699
106 B(11,12,14) = 128.974273 -0.003788 -10.650617 118.323656
107 B(12,14,15) = 116.870726 0.000530 2.275774 119.146500
108 B(12,14,16) = 121.724183 -0.000216 0.620051 122.344234
109 B(13,12,14) = 113.203030 0.002246 5.722535 118.925565
110 B(14,15,20) = 119.295515 0.000378 1.572982 120.868497
111 B(14,15,46) = 120.352660 -0.000538 -1.897074 118.455585
112 B(14,16,17) = 120.515767 -0.000585 -2.123027 118.392740
113 B(14,16,18) = 121.072554 0.000525 0.946021 122.018575
114 B(15,14,16) = 119.411869 -0.000238 -2.315831 117.096038
115 B(15,20,19) = 121.025679 -0.001049 -0.076594 120.949085
116 B(15,20,21) = 121.248688 0.001172 2.754830 124.003518
117 B(16,18,19) = 118.218962 0.000254 1.688853 119.907815
118 B(16,18,47) = 120.890690 -0.000336 0.150857 121.041546
119 B(17,16,18) = 118.245278 0.000074 1.095590 119.340868
120 B(18,19,20) = 120.516566 0.000165 -1.953109 118.563457
121 B(18,19,48) = 119.742273 -0.000141 1.329533 121.071806
122 B(19,18,47) = 120.890348 0.000081 -1.844931 119.045417
123 B(19,20,21) = 117.708764 -0.000121 -2.663821 115.044943
124 B(20,15,46) = 120.351825 0.000160 0.295203 120.647028
125 B(20,19,48) = 119.741161 -0.000024 0.621683 120.362845
126 B(20,21,22) = 114.144331 0.000704 -0.883935 113.260396
127 B(20,21,49) = 108.291556 -0.000266 2.049930 110.341486
128 B(20,21,50) = 108.290932 0.000112 -1.629645 106.661286
129 B(21,22,23) = 124.723103 -0.000456 -5.623241 119.099862
130 B(21,22,32) = 116.028610 -0.001146 1.427743 117.456353
131 B(22,21,49) = 108.289637 -0.000039 -2.100439 106.189198
132 B(22,21,50) = 108.291390 -0.000365 2.753060 111.044450
133 B(22,23,24) = 121.943620 0.000766 1.078553 123.022173
134 B(22,23,28) = 118.355213 -0.000242 -0.269119 118.086094
135 B(22,32,31) = 123.670524 -0.001543 -4.736617 118.933907
136 B(23,22,32) = 118.869964 0.001617 4.229120 123.099085
137 B(23,24,25) = 119.687808 -0.000022 2.312568 122.000376
138 B(23,24,51) = 120.155302 0.000116 -0.848185 119.307117
139 B(23,28,27) = 120.024238 0.000705 -1.101066 118.923172
140 B(23,28,29) = 119.106310 -0.000393 -2.194241 116.912069
141 B(24,23,28) = 119.698618 -0.000524 -0.806885 118.891733
142 B(24,25,26) = 120.054990 0.000278 -1.469302 118.585688
143 B(24,25,52) = 119.974151 -0.000155 2.455215 122.429365
144 B(25,24,51) = 120.156890 -0.000094 -1.465055 118.691835
145 B(25,26,27) = 121.294941 -0.000398 -0.938157 120.356784
146 B(25,26,53) = 119.352268 0.000299 -1.422886 117.929382
147 B(26,25,52) = 119.970860 -0.000124 -0.985920 118.984940
148 B(26,27,28) = 119.122136 -0.000029 2.014174 121.136310
149 B(26,27,54) = 120.436324 0.000236 -0.720205 119.716119
150 B(27,26,53) = 119.352790 0.000099 2.361043 121.713833
151 B(27,28,29) = 120.864286 -0.000312 3.296729 124.161015
152 B(28,27,54) = 120.441539 -0.000208 -1.294593 119.146946
153 B(28,29,30) = 123.114382 0.000247 -0.220617 122.893765
154 B(28,29,31) = 120.469784 -0.002688 0.344605 120.814389
155 B(29,31,32) = 119.197196 0.003262 2.589992 121.787188
156 B(29,31,55) = 120.399931 -0.001173 0.129217 120.529148
157 B(30,29,31) = 116.397503 0.002443 -0.122938 116.274566
158 B(32,31,55) = 120.402872 -0.002089 -2.720556 117.682316
159 B(33,1,34) = 109.470216 0.000585 0.473111 109.943327
160 B(35,2,36) = 109.473316 0.000405 0.786789 110.260104
161 B(38,7,39) = 109.470233 -0.000189 -0.121325 109.348908
162 B(40,8,41) = 109.472928 -0.000299 -0.371882 109.101046
163 B(42,9,43) = 109.475334 -0.000349 -0.339873 109.135461
164 B(44,10,45) = 109.468236 -0.000334 -0.310031 109.158205
165 B(49,21,50) = 109.470205 -0.000173 -0.129388 109.340817
166 D(1,2,3,4) = 105.348737 0.000047 0.710914 106.059651
167 D(1,2,3,37) = -109.266089 0.000015 0.117267 -109.148822
168 D(1,3,2,35) = -109.507830 0.000013 0.034567 -109.473263
169 D(1,3,2,36) = 109.506934 -0.000037 0.070459 109.577393
170 D(1,3,4,5) = 7.194332 0.000016 0.249062 7.443395
171 D(1,3,4,6) = -173.289965 -0.000008 -0.252213 -173.542178
172 D(2,1,3,4) = -103.268185 -0.000050 -0.491058 -103.759243
173 D(2,1,3,37) = 109.358350 -0.000024 -0.472834 108.885516
174 D(2,3,1,33) = -109.458050 0.000036 0.711210 -108.746839
175 D(2,3,1,34) = 109.461715 0.000006 0.264140 109.725854
176 D(2,3,4,5) = -58.611398 0.000036 0.255375 -58.356024
177 D(2,3,4,6) = 120.904305 0.000012 -0.245901 120.658404
178 D(3,1,2,35) = 109.504409 -0.000045 -0.367138 109.137271
179 D(3,1,2,36) = -109.504859 0.000034 0.180605 -109.324254
180 D(3,2,1,33) = 109.459271 -0.000029 -0.153685 109.305586
181 D(3,2,1,34) = -109.463871 0.000044 -0.030547 -109.494418
182 D(3,4,6,7) = 179.551293 0.000019 0.800029 180.351322
183 D(3,4,6,9) = 1.382369 -0.000003 0.404551 1.786920
184 D(4,3,1,33) = 147.273765 -0.000013 0.220152 147.493918
185 D(4,3,1,34) = 6.193529 -0.000044 -0.226918 5.966611
186 D(4,3,2,35) = -4.159093 0.000060 0.745481 -3.413612
187 D(4,3,2,36) = -145.144329 0.000010 0.781373 -144.362956
188 D(4,6,7,8) = -127.274491 -0.000003 -0.989855 -128.264345
189 D(4,6,7,38) = -7.479416 0.000051 0.146549 -7.332867
190 D(4,6,7,39) = 112.930788 0.000006 -0.309517 112.621270
191 D(4,6,9,10) = 173.414009 0.000070 0.950246 174.364255
192 D(4,6,9,42) = -65.518899 0.000003 0.453472 -65.065427
193 D(4,6,9,43) = 52.346645 0.000001 0.274822 52.621467
194 D(5,4,3,37) = 155.248377 0.000029 0.557465 155.805842
195 D(5,4,6,7) = -0.914221 -0.000005 0.299222 -0.614999
196 D(5,4,6,9) = -179.083145 -0.000027 -0.096256 -179.179401
197 D(6,4,3,37) = -25.235919 0.000005 0.056189 -25.179730
198 D(6,7,8,11) = -71.147844 0.000138 1.652094 -69.495750
199 D(6,7,8,40) = 48.867974 0.000088 0.851119 49.719093
200 D(6,7,8,41) = 168.840510 0.000077 0.820922 169.661432
201 D(6,9,10,11) = -25.114154 -0.000068 -0.108510 -25.222664
202 D(6,9,10,44) = 95.926777 -0.000003 0.096998 96.023775
203 D(6,9,10,45) = -146.153205 -0.000084 -0.381165 -146.534370
204 D(7,6,9,10) = -4.827551 0.000050 0.503707 -4.323844
205 D(7,6,9,42) = 116.239541 -0.000017 0.006932 116.246473
206 D(7,6,9,43) = -125.894915 -0.000019 -0.171717 -126.066633
207 D(7,8,11,10) = 40.785168 -0.000033 -0.636835 40.148333
208 D(7,8,11,12) = -138.932560 -0.000045 -0.819158 -139.751718
209 D(8,7,6,9) = 51.133705 0.000005 -0.748033 50.385672
210 D(8,11,10,9) = 5.695696 0.000021 -0.133126 5.562570
211 D(8,11,10,44) = -115.342324 -0.000033 -0.382346 -115.724670
212 D(8,11,10,45) = 126.732540 -0.000017 -0.084139 126.648401
213 D(8,11,12,13) = -0.252786 -0.000011 0.796118 0.543332
214 D(8,11,12,14) = 179.217404 0.000024 1.430125 180.647529
215 D(9,6,7,38) = 170.928780 0.000059 0.388371 171.317150
216 D(9,6,7,39) = -68.661016 0.000014 -0.067696 -68.728712
217 D(9,10,11,12) = -174.614013 0.000035 0.080745 -174.533268
218 D(10,11,8,40) = -79.230098 0.000021 0.081908 -79.148190
219 D(10,11,8,41) = 160.798996 0.000040 0.239241 161.038237
220 D(10,11,12,13) = -179.937945 -0.000026 0.584097 -179.353848
221 D(10,11,12,14) = -0.467755 0.000009 1.218104 0.750349
222 D(11,8,7,38) = 169.058503 0.000086 0.995780 170.054283
223 D(11,8,7,39) = 48.646566 0.000090 0.983736 49.630302
224 D(11,10,9,42) = -146.180367 -0.000073 -0.151608 -146.331976
225 D(11,10,9,43) = 95.954591 -0.000001 0.203316 96.157907
226 D(11,12,14,15) = 111.724334 -0.000013 -0.556050 111.168284
227 D(11,12,14,16) = -84.441552 0.000049 1.642106 -82.799446
228 D(12,11,8,40) = 101.052174 0.000010 -0.100416 100.951759
229 D(12,11,8,41) = -18.918732 0.000029 0.056917 -18.861815
230 D(12,11,10,44) = 64.347968 -0.000019 -0.168475 64.179493
231 D(12,11,10,45) = -53.577169 -0.000002 0.129732 -53.447436
232 D(12,14,15,20) = 171.896624 -0.000005 3.795463 175.692086
233 D(12,14,15,46) = -8.105681 0.000002 1.855133 -6.250548
234 D(12,14,16,17) = 13.501711 -0.000065 -2.601448 10.900264
235 D(12,14,16,18) = -171.269057 -0.000021 -3.590548 -174.859605
236 D(13,12,14,15) = -68.785472 0.000020 0.053879 -68.731592
237 D(13,12,14,16) = 95.048643 0.000082 2.252035 97.300678
238 D(14,15,20,19) = -4.065005 0.000029 -0.674393 -4.739398
239 D(14,15,20,21) = 177.463388 0.000011 -1.604196 175.859192
240 D(14,16,18,19) = 4.267595 -0.000037 -0.318543 3.949052
241 D(14,16,18,47) = -175.734087 -0.000036 0.522375 -175.211712
242 D(15,14,16,17) = 176.936617 0.000025 0.265770 177.202388
243 D(15,14,16,18) = -7.834151 0.000070 -0.723330 -8.557480
244 D(15,20,19,18) = 0.528438 -0.000003 -0.696974 -0.168536
245 D(15,20,19,48) = -179.472186 -0.000004 -0.201296 -179.673483
246 D(15,20,21,22) = 26.578098 0.000006 4.104025 30.682124
247 D(15,20,21,49) = 147.267209 0.000056 2.297806 149.565015
248 D(15,20,21,50) = -94.112798 -0.000011 2.340080 -91.772718
249 D(16,14,15,20) = 7.671596 -0.000065 1.262649 8.934245
250 D(16,14,15,46) = -172.330709 -0.000058 -0.677680 -173.008389
251 D(16,18,19,20) = -0.535438 0.000008 1.174982 0.639545
252 D(16,18,19,48) = 179.465186 0.000009 0.675651 180.140838
253 D(17,16,18,19) = 179.602344 -0.000001 -1.466127 178.136217
254 D(17,16,18,47) = -0.399338 0.000001 -0.625209 -1.024547
255 D(18,19,20,21) = 179.052536 0.000020 0.231196 179.283732
256 D(19,20,15,46) = 175.937300 0.000022 1.308546 177.245845
257 D(19,20,21,22) = -151.942525 -0.000009 3.191291 -148.751233
258 D(19,20,21,49) = -31.253414 0.000041 1.385072 -29.868342
259 D(19,20,21,50) = 87.366579 -0.000026 1.427346 88.793925
260 D(20,19,18,47) = 179.466244 0.000006 0.350808 179.817053
261 D(20,21,22,23) = 111.215891 -0.000078 1.307882 112.523773
262 D(20,21,22,32) = -75.951898 -0.000021 1.945769 -74.006129
263 D(21,20,15,46) = -2.534307 0.000003 0.378743 -2.155564
264 D(21,20,19,48) = -0.948088 0.000018 0.726873 -0.221215
265 D(21,22,23,24) = -4.206211 -0.000008 1.043982 -3.162229
266 D(21,22,23,28) = 176.376680 0.000004 0.464197 176.840877
267 D(21,22,32,31) = -178.795075 0.000026 -0.317604 -179.112679
268 D(22,23,24,25) = -176.375762 -0.000020 -0.921518 -177.297281
269 D(22,23,24,51) = 3.623730 -0.000019 -0.618831 3.004899
270 D(22,23,28,27) = 176.424331 0.000017 0.792268 177.216599
271 D(22,23,28,29) = -2.756064 0.000018 0.647126 -2.108938
272 D(22,32,31,29) = 6.261972 -0.000011 0.568872 6.830844
273 D(22,32,31,55) = -173.741123 -0.000036 0.151483 -173.589640
274 D(23,22,21,49) = -9.474289 -0.000099 0.747166 -8.727123
275 D(23,22,21,50) = -128.093468 -0.000000 0.601894 -127.491575
276 D(23,22,32,31) = -5.520380 0.000047 -0.404475 -5.924855
277 D(23,24,25,26) = -2.780125 0.000024 0.310442 -2.469682
278 D(23,24,25,52) = 177.220546 0.000018 0.278646 177.499192
279 D(23,28,27,26) = 2.741094 -0.000021 0.091300 2.832394
280 D(23,28,27,54) = -177.259990 -0.000015 -0.195943 -177.455933
281 D(23,28,29,30) = -178.076025 -0.000003 -0.376964 -178.452989
282 D(23,28,29,31) = 3.538373 -0.000032 -0.422232 3.116141
283 D(24,23,22,32) = -176.850313 -0.000025 0.606717 -176.243596
284 D(24,23,28,27) = -3.006249 0.000027 0.225822 -2.780427
285 D(24,23,28,29) = 177.813356 0.000028 0.080680 177.894036
286 D(24,25,26,27) = 2.569138 -0.000024 -0.154488 2.414650
287 D(24,25,26,53) = -177.428597 -0.000020 -0.152401 -177.580998
288 D(25,24,23,28) = 3.033713 -0.000033 -0.334122 2.699590
289 D(25,26,27,28) = -2.508236 0.000026 -0.137870 -2.646106
290 D(25,26,27,54) = 177.492848 0.000020 0.150993 177.643842
291 D(26,25,24,51) = 177.220383 0.000023 0.009548 177.229932
292 D(26,27,28,29) = -178.093153 -0.000022 0.198720 -177.894433
293 D(27,26,25,52) = -177.431533 -0.000018 -0.123783 -177.555316
294 D(27,28,29,30) = 2.750673 -0.000004 -0.490231 2.260442
295 D(27,28,29,31) = -175.634928 -0.000033 -0.535500 -176.170428
296 D(28,23,22,32) = 3.732578 -0.000012 0.026932 3.759509
297 D(28,23,24,51) = -176.966795 -0.000032 -0.031435 -176.998230
298 D(28,27,26,53) = 177.489499 0.000021 -0.140124 177.349375
299 D(28,29,31,32) = -5.024819 0.000004 -0.435427 -5.460246
300 D(28,29,31,55) = 174.978277 0.000029 -0.006241 174.972036
301 D(29,28,27,54) = 1.905763 -0.000016 -0.088523 1.817240
302 D(30,29,31,32) = 176.484751 -0.000017 -0.475642 176.009108
303 D(30,29,31,55) = -3.512154 0.000008 -0.046456 -3.558610
304 D(32,22,21,49) = 163.357922 -0.000042 1.385053 164.742975
305 D(32,22,21,50) = 44.738743 0.000057 1.239781 45.978523
306 D(33,1,2,35) = -141.036319 -0.000074 -0.520823 -141.557142
307 D(33,1,2,36) = -0.045588 0.000005 0.026920 -0.018668
308 D(33,1,3,37) = -0.099700 0.000012 0.238376 0.138676
309 D(34,1,2,35) = 0.040538 -0.000001 -0.397685 -0.357147
310 D(34,1,2,36) = 141.031269 0.000077 0.150058 141.181328
311 D(34,1,3,37) = -141.179936 -0.000018 -0.208694 -141.388630
312 D(35,2,3,37) = 141.226081 0.000028 0.151834 141.377915
313 D(36,2,3,37) = 0.240845 -0.000023 0.187726 0.428570
314 D(38,7,8,40) = -70.925679 0.000037 0.194805 -70.730874
315 D(38,7,8,41) = 49.046857 0.000026 0.164608 49.211465
316 D(39,7,8,40) = 168.662384 0.000040 0.182761 168.845145
317 D(39,7,8,41) = -71.365080 0.000029 0.152564 -71.212516
318 D(42,9,10,44) = -25.139436 -0.000007 0.053899 -25.085537
319 D(42,9,10,45) = 92.780582 -0.000089 -0.424264 92.356318
320 D(43,9,10,44) = -143.004478 0.000065 0.408824 -142.595654
321 D(43,9,10,45) = -25.084460 -0.000017 -0.069339 -25.153799
322 D(47,18,19,48) = -0.533131 0.000008 -0.148523 -0.681654
323 D(51,24,25,52) = -2.778946 0.000017 -0.022248 -2.801194
324 D(52,25,26,53) = 2.570733 -0.000014 -0.121697 2.449035
325 D(53,26,27,54) = -2.509417 0.000015 0.148739 -2.360678
326 R(15,32) = 3.105148 0.010061 0.006714 3.111862
---------------------------------------------------------------------------
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 -1464.21514101 -1.46e+03 1.37e-01 1.67e-02 o 1.86e-01 2.89e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 19.6487808609 44.5171687685 29.9029085005
C 20.7603371207 44.8928442955 28.9985245032
C 20.6695613196 43.4924847313 29.5033315139
C 20.1915004342 42.4726126359 28.4300607347
O 19.1120789703 42.5707884389 27.8393916132
N 21.1030269399 41.4036434493 28.1450028110
C 20.8451645500 40.3568242309 27.1714774143
C 21.0616013092 39.0250812761 27.8348784369
C 22.3692007662 41.2778199155 28.8546900530
C 23.1920970854 40.0370264791 28.5646519837
N 22.4720746494 38.8605551270 28.0963506877
C 23.1700019793 37.6288662356 27.9179843686
O 22.6321883570 36.6268563686 27.5232682918
C 24.6537964294 37.5870725225 28.2441631253
C 25.0962670579 36.8339074506 29.3717763294
C 25.6244703824 38.0089096861 27.3448067706
F 25.2318968507 38.6691912051 26.2467039931
C 26.9921472058 37.8700224683 27.6095254994
C 27.4127894866 37.2201418929 28.7668895664
C 26.4307414935 36.6998713921 29.6472168417
C 26.9852202586 35.9830412831 30.8917098488
C 26.0841403755 34.8410061863 31.3859212230
C 26.5595951353 33.4692876697 31.2833893673
C 27.8166933987 33.1181166023 30.6766437872
C 28.2249741292 31.7971848640 30.5405985346
C 27.4035514899 30.7832138643 31.0593152402
C 26.1709728483 31.1028358244 31.6563818437
C 25.7524030002 32.4531329028 31.8001401634
C 24.5188573756 32.8584310424 32.4428407439
O 23.7473628271 32.0652488223 32.9549288352
N 24.1495463516 34.1576382952 32.4748286034
N 24.9799761688 35.1680966149 31.9976549721
H 19.6399047117 44.9000207386 30.9262700402
H 18.6316116613 44.4510029586 29.5226189997
H 20.5537445954 45.0970891268 27.9474726788
H 21.5566729936 45.5461465348 29.3612839056
H 21.3938583219 43.1345036639 30.2349986351
H 19.8214452298 40.4394707239 26.8023742498
H 21.5428469862 40.4615125817 26.3332068739
H 20.5131354019 38.9980938533 28.7830926800
H 20.7022402414 38.2202921554 27.1914591789
H 22.9899666690 42.1418455197 28.5967912255
H 22.1501916969 41.3006126744 29.9267775318
H 23.9308078282 40.2990798890 27.8004238210
H 23.7115746161 39.7660709863 29.4879146229
H 24.3566979457 36.3994973618 30.0197147996
H 27.7316573631 38.2709097311 26.9366818456
H 28.4607294349 37.1046846514 28.9903573402
H 27.9549322958 35.5315088830 30.6693864646
H 27.1099249263 36.7465333630 31.6635003726
H 28.4655909233 33.8985066815 30.3203623128
H 29.1463489234 31.5243368529 30.0523025223
H 27.7490615719 29.7656965288 30.9833992966
H 25.5323727990 30.3149995488 32.0163080895
H 23.2680622558 34.4230544495 32.8505493116
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C 19.648780860898 44.517168768484 29.902908500465
C 20.760337120712 44.892844295511 28.998524503180
C 20.669561319632 43.492484731272 29.503331513852
C 20.191500434208 42.472612635922 28.430060734700
O 19.112078970349 42.570788438874 27.839391613182
N 21.103026939875 41.403643449303 28.145002811005
C 20.845164550039 40.356824230920 27.171477414346
C 21.061601309214 39.025081276120 27.834878436852
C 22.369200766182 41.277819915481 28.854690053029
C 23.192097085374 40.037026479133 28.564651983714
N 22.472074649437 38.860555127014 28.096350687690
C 23.170001979322 37.628866235565 27.917984368624
O 22.632188357046 36.626856368624 27.523268291850
C 24.653796429371 37.587072522499 28.244163125262
C 25.096267057920 36.833907450645 29.371776329358
C 25.624470382357 38.008909686123 27.344806770588
F 25.231896850716 38.669191205143 26.246703993130
C 26.992147205788 37.870022468268 27.609525499355
C 27.412789486599 37.220141892882 28.766889566371
C 26.430741493524 36.699871392069 29.647216841696
C 26.985220258620 35.983041283103 30.891709848800
C 26.084140375525 34.841006186272 31.385921223046
C 26.559595135320 33.469287669745 31.283389367343
C 27.816693398697 33.118116602311 30.676643787245
C 28.224974129192 31.797184864045 30.540598534596
C 27.403551489855 30.783213864297 31.059315240211
C 26.170972848279 31.102835824405 31.656381843712
C 25.752403000250 32.453132902785 31.800140163383
C 24.518857375612 32.858431042390 32.442840743930
O 23.747362827067 32.065248822313 32.954928835235
N 24.149546351648 34.157638295202 32.474828603436
N 24.979976168796 35.168096614868 31.997654972103
H 19.639904711699 44.900020738628 30.926270040218
H 18.631611661282 44.451002958649 29.522618999719
H 20.553744595373 45.097089126788 27.947472678810
H 21.556672993646 45.546146534833 29.361283905553
H 21.393858321917 43.134503663863 30.234998635102
H 19.821445229846 40.439470723927 26.802374249770
H 21.542846986168 40.461512581740 26.333206873943
H 20.513135401863 38.998093853254 28.783092679956
H 20.702240241435 38.220292155447 27.191459178850
H 22.989966669008 42.141845519700 28.596791225521
H 22.150191696858 41.300612674390 29.926777531829
H 23.930807828211 40.299079889013 27.800423821035
H 23.711574616121 39.766070986268 29.487914622916
H 24.356697945744 36.399497361798 30.019714799650
H 27.731657363066 38.270909731111 26.936681845647
H 28.460729434896 37.104684651380 28.990357340231
H 27.954932295765 35.531508883048 30.669386464593
H 27.109924926258 36.746533363003 31.663500372644
H 28.465590923320 33.898506681528 30.320362312771
H 29.146348923371 31.524336852941 30.052302522319
H 27.749061571866 29.765696528819 30.983399296622
H 25.532372799034 30.314999548794 32.016308089453
H 23.268062255829 34.423054449491 32.850549311561
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:12:07 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF 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 19.648780860898 44.517168768484 29.902908500465 12.000000000000
C 20.760337120712 44.892844295511 28.998524503180 12.000000000000
C 20.669561319632 43.492484731272 29.503331513852 12.000000000000
C 20.191500434208 42.472612635922 28.430060734700 12.000000000000
O 19.112078970349 42.570788438874 27.839391613182 15.994914619560
N 21.103026939875 41.403643449303 28.145002811005 14.003074004780
C 20.845164550039 40.356824230920 27.171477414346 12.000000000000
C 21.061601309214 39.025081276120 27.834878436852 12.000000000000
C 22.369200766182 41.277819915481 28.854690053029 12.000000000000
C 23.192097085374 40.037026479133 28.564651983714 12.000000000000
N 22.472074649437 38.860555127014 28.096350687690 14.003074004780
C 23.170001979322 37.628866235565 27.917984368624 12.000000000000
O 22.632188357046 36.626856368624 27.523268291850 15.994914619560
C 24.653796429371 37.587072522499 28.244163125262 12.000000000000
C 25.096267057920 36.833907450645 29.371776329358 12.000000000000
C 25.624470382357 38.008909686123 27.344806770588 12.000000000000
F 25.231896850716 38.669191205143 26.246703993130 18.998403224000
C 26.992147205788 37.870022468268 27.609525499355 12.000000000000
C 27.412789486599 37.220141892882 28.766889566371 12.000000000000
C 26.430741493524 36.699871392069 29.647216841696 12.000000000000
C 26.985220258620 35.983041283103 30.891709848800 12.000000000000
C 26.084140375525 34.841006186272 31.385921223046 12.000000000000
C 26.559595135320 33.469287669745 31.283389367343 12.000000000000
C 27.816693398697 33.118116602311 30.676643787245 12.000000000000
C 28.224974129192 31.797184864045 30.540598534596 12.000000000000
C 27.403551489855 30.783213864297 31.059315240211 12.000000000000
C 26.170972848279 31.102835824405 31.656381843712 12.000000000000
C 25.752403000250 32.453132902785 31.800140163383 12.000000000000
C 24.518857375612 32.858431042390 32.442840743930 12.000000000000
O 23.747362827067 32.065248822313 32.954928835235 15.994914619560
N 24.149546351648 34.157638295202 32.474828603436 14.003074004780
N 24.979976168796 35.168096614868 31.997654972103 14.003074004780
H 19.639904711699 44.900020738628 30.926270040218 1.007825032070
H 18.631611661282 44.451002958649 29.522618999719 1.007825032070
H 20.553744595373 45.097089126788 27.947472678810 1.007825032070
H 21.556672993646 45.546146534833 29.361283905553 1.007825032070
H 21.393858321917 43.134503663863 30.234998635102 1.007825032070
H 19.821445229846 40.439470723927 26.802374249770 1.007825032070
H 21.542846986168 40.461512581740 26.333206873943 1.007825032070
H 20.513135401863 38.998093853254 28.783092679956 1.007825032070
H 20.702240241435 38.220292155447 27.191459178850 1.007825032070
H 22.989966669008 42.141845519700 28.596791225521 1.007825032070
H 22.150191696858 41.300612674390 29.926777531829 1.007825032070
H 23.930807828211 40.299079889013 27.800423821035 1.007825032070
H 23.711574616121 39.766070986268 29.487914622916 1.007825032070
H 24.356697945744 36.399497361798 30.019714799650 1.007825032070
H 27.731657363066 38.270909731111 26.936681845647 1.007825032070
H 28.460729434896 37.104684651380 28.990357340231 1.007825032070
H 27.954932295765 35.531508883048 30.669386464593 1.007825032070
H 27.109924926258 36.746533363003 31.663500372644 1.007825032070
H 28.465590923320 33.898506681528 30.320362312771 1.007825032070
H 29.146348923371 31.524336852941 30.052302522319 1.007825032070
H 27.749061571866 29.765696528819 30.983399296622 1.007825032070
H 25.532372799034 30.314999548794 32.016308089453 1.007825032070
H 23.268062255829 34.423054449491 32.850549311561 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00163 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 48.94856 B = 0.40840 C = 0.40586 [MHz]
Nuclear repulsion = 2989.288967614135345
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> 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: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 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: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.3242169235E-04.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1462.27406607855391 -1.46227e+03 5.18583e-03
@DF-RHF iter 1: -1463.97726193961716 -1.70320e+00 9.95181e-04
@DF-RHF iter 2: -1464.18239871340143 -2.05137e-01 9.11794e-04 DIIS
@DF-RHF iter 3: -1464.26789956700395 -8.55009e-02 2.18963e-04 DIIS
@DF-RHF iter 4: -1464.27590036329843 -8.00080e-03 8.60449e-05 DIIS
@DF-RHF iter 5: -1464.27745120161717 -1.55084e-03 2.50734e-05 DIIS
@DF-RHF iter 6: -1464.27764241395653 -1.91212e-04 1.27886e-05 DIIS
@DF-RHF iter 7: -1464.27769475446757 -5.23405e-05 4.97475e-06 DIIS
@DF-RHF iter 8: -1464.27770365324932 -8.89878e-06 2.36090e-06 DIIS
@DF-RHF iter 9: -1464.27770561448324 -1.96123e-06 9.10315e-07 DIIS
@DF-RHF iter 10: -1464.27770596698770 -3.52504e-07 3.21252e-07 DIIS
@DF-RHF iter 11: -1464.27770599942164 -3.24339e-08 1.18194e-07 DIIS
@DF-RHF iter 12: -1464.27770600350891 -4.08727e-09 4.12417e-08 DIIS
@DF-RHF iter 13: -1464.27770600410531 -5.96401e-10 1.91956e-08 DIIS
@DF-RHF iter 14: -1464.27770600424969 -1.44382e-10 9.71242e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.320522 2A -20.528753 3A -20.517675
4A -20.505946 5A -15.634575 6A -15.629003
7A -15.583404 8A -15.580349 9A -11.370514
10A -11.365367 11A -11.357616 12A -11.348742
13A -11.311663 14A -11.285826 15A -11.281423
16A -11.279213 17A -11.274630 18A -11.272724
19A -11.272459 20A -11.271227 21A -11.271112
22A -11.267475 23A -11.266857 24A -11.266740
25A -11.265712 26A -11.262671 27A -11.261405
28A -11.260715 29A -11.259699 30A -11.257441
31A -11.242233 32A -11.235576 33A -1.644743
34A -1.404473 35A -1.399759 36A -1.370488
37A -1.331320 38A -1.272892 39A -1.218839
40A -1.192814 41A -1.182989 42A -1.161885
43A -1.149575 44A -1.075311 45A -1.073653
46A -1.059771 47A -1.051581 48A -1.045499
49A -0.991937 50A -0.975345 51A -0.918168
52A -0.913616 53A -0.894865 54A -0.887392
55A -0.875058 56A -0.852588 57A -0.832341
58A -0.826885 59A -0.816043 60A -0.780025
61A -0.776872 62A -0.761835 63A -0.760592
64A -0.732851 65A -0.722786 66A -0.716081
67A -0.711721 68A -0.710030 69A -0.692399
70A -0.688933 71A -0.676395 72A -0.666539
73A -0.656960 74A -0.652272 75A -0.649276
76A -0.641076 77A -0.634792 78A -0.631024
79A -0.630401 80A -0.626433 81A -0.620587
82A -0.612726 83A -0.609837 84A -0.597968
85A -0.593242 86A -0.573971 87A -0.562538
88A -0.558349 89A -0.556762 90A -0.551961
91A -0.542089 92A -0.536309 93A -0.532476
94A -0.528292 95A -0.525300 96A -0.521783
97A -0.517231 98A -0.510619 99A -0.510071
100A -0.503544 101A -0.499322 102A -0.474936
103A -0.447534 104A -0.436099 105A -0.435532
106A -0.420449 107A -0.415287 108A -0.399419
109A -0.377250 110A -0.364157 111A -0.359789
112A -0.355774 113A -0.347130 114A -0.330803
Virtual:
115A 0.057575 116A 0.074661 117A 0.094170
118A 0.116253 119A 0.131664 120A 0.135414
121A 0.151051 122A 0.151665 123A 0.160592
124A 0.166539 125A 0.170070 126A 0.175253
127A 0.179304 128A 0.188604 129A 0.190337
130A 0.191832 131A 0.199204 132A 0.202455
133A 0.207825 134A 0.215231 135A 0.218326
136A 0.220583 137A 0.227011 138A 0.229755
139A 0.237730 140A 0.243250 141A 0.263383
142A 0.267611 143A 0.268885 144A 0.283224
145A 0.285282 146A 0.294308 147A 0.303684
148A 0.316902 149A 0.322916 150A 0.335321
151A 0.339489 152A 0.344911 153A 0.351027
154A 0.358274 155A 0.363632 156A 0.372949
157A 0.378149 158A 0.380848 159A 0.386706
160A 0.390580 161A 0.398841 162A 0.406553
163A 0.411815 164A 0.418692 165A 0.426857
166A 0.427830 167A 0.433995 168A 0.443606
169A 0.445676 170A 0.453451 171A 0.454821
172A 0.463233 173A 0.477025 174A 0.482169
175A 0.486680 176A 0.491921 177A 0.502024
178A 0.515626 179A 0.521222 180A 0.530676
181A 0.532196 182A 0.535528 183A 0.538439
184A 0.543659 185A 0.548244 186A 0.552196
187A 0.556551 188A 0.560371 189A 0.568548
190A 0.571741 191A 0.576134 192A 0.580207
193A 0.585666 194A 0.589797 195A 0.596780
196A 0.598475 197A 0.600492 198A 0.606019
199A 0.608288 200A 0.613996 201A 0.618427
202A 0.622022 203A 0.626032 204A 0.629918
205A 0.636482 206A 0.641190 207A 0.646267
208A 0.652785 209A 0.654491 210A 0.668054
211A 0.670443 212A 0.673702 213A 0.679763
214A 0.681947 215A 0.689455 216A 0.695314
217A 0.702710 218A 0.706024 219A 0.718222
220A 0.723515 221A 0.726323 222A 0.730909
223A 0.733249 224A 0.734872 225A 0.743267
226A 0.746871 227A 0.750765 228A 0.754833
229A 0.760714 230A 0.764547 231A 0.770334
232A 0.774279 233A 0.782033 234A 0.782811
235A 0.787959 236A 0.789971 237A 0.797515
238A 0.802719 239A 0.805543 240A 0.809443
241A 0.811098 242A 0.813183 243A 0.818348
244A 0.820777 245A 0.823359 246A 0.827975
247A 0.828948 248A 0.834450 249A 0.837835
250A 0.841036 251A 0.846880 252A 0.850734
253A 0.853766 254A 0.854058 255A 0.855906
256A 0.863907 257A 0.870225 258A 0.876876
259A 0.879862 260A 0.890535 261A 0.894148
262A 0.901711 263A 0.904528 264A 0.907508
265A 0.914384 266A 0.921817 267A 0.925107
268A 0.929289 269A 0.935819 270A 0.946203
271A 0.952293 272A 0.959125 273A 0.963289
274A 0.973097 275A 0.983031 276A 0.995455
277A 0.998124 278A 1.009941 279A 1.019934
280A 1.027296 281A 1.030607 282A 1.038114
283A 1.044372 284A 1.050229 285A 1.054817
286A 1.063839 287A 1.074983 288A 1.083105
289A 1.085052 290A 1.092334 291A 1.105674
292A 1.107435 293A 1.125012 294A 1.135745
295A 1.146550 296A 1.153329 297A 1.156400
298A 1.175112 299A 1.176128 300A 1.184327
301A 1.188981 302A 1.190739 303A 1.204813
304A 1.209359 305A 1.214644 306A 1.217461
307A 1.224485 308A 1.242784 309A 1.246786
310A 1.253373 311A 1.266847 312A 1.268404
313A 1.276083 314A 1.282503 315A 1.296577
316A 1.299408 317A 1.306428 318A 1.314259
319A 1.325244 320A 1.350116 321A 1.353621
322A 1.370212 323A 1.383916 324A 1.396233
325A 1.402275 326A 1.407885 327A 1.415284
328A 1.420908 329A 1.434904 330A 1.447001
331A 1.450302 332A 1.451357 333A 1.457311
334A 1.474671 335A 1.481317 336A 1.489600
337A 1.514837 338A 1.522340 339A 1.537597
340A 1.551214 341A 1.552217 342A 1.558270
343A 1.563750 344A 1.569820 345A 1.586624
346A 1.594877 347A 1.608943 348A 1.615074
349A 1.638262 350A 1.651354 351A 1.660671
352A 1.676525 353A 1.685092 354A 1.694451
355A 1.702512 356A 1.706776 357A 1.714346
358A 1.715439 359A 1.729722 360A 1.739693
361A 1.750987 362A 1.751577 363A 1.758091
364A 1.765124 365A 1.781219 366A 1.783475
367A 1.795360 368A 1.800087 369A 1.813584
370A 1.817747 371A 1.832093 372A 1.842244
373A 1.849095 374A 1.852647 375A 1.863682
376A 1.865675 377A 1.871792 378A 1.881827
379A 1.890444 380A 1.915233 381A 1.922870
382A 1.924789 383A 1.932641 384A 1.937775
385A 1.947016 386A 1.954748 387A 1.961894
388A 1.970989 389A 1.971553 390A 1.981347
391A 1.987770 392A 1.999699 393A 2.004025
394A 2.010327 395A 2.018150 396A 2.031647
397A 2.036989 398A 2.052554 399A 2.058731
400A 2.076009 401A 2.082773 402A 2.084726
403A 2.086429 404A 2.096025 405A 2.108571
406A 2.111336 407A 2.115006 408A 2.122114
409A 2.137449 410A 2.154272 411A 2.159959
412A 2.162833 413A 2.169846 414A 2.178458
415A 2.186783 416A 2.189153 417A 2.198703
418A 2.212758 419A 2.216392 420A 2.222938
421A 2.230367 422A 2.255986 423A 2.261351
424A 2.265590 425A 2.279980 426A 2.287802
427A 2.306027 428A 2.310168 429A 2.323207
430A 2.332626 431A 2.340932 432A 2.350381
433A 2.385892 434A 2.406152 435A 2.412269
436A 2.443722 437A 2.463435 438A 2.478193
439A 2.492779 440A 2.520624 441A 2.530421
442A 2.544893 443A 2.552188 444A 2.566656
445A 2.571370 446A 2.573749 447A 2.585474
448A 2.596136 449A 2.598852 450A 2.607564
451A 2.608786 452A 2.616038 453A 2.622104
454A 2.629076 455A 2.632855 456A 2.640221
457A 2.650622 458A 2.662848 459A 2.682020
460A 2.697632 461A 2.705334 462A 2.707288
463A 2.721323 464A 2.736236 465A 2.749749
466A 2.775716 467A 2.788248 468A 2.802962
469A 2.817172 470A 2.838455 471A 2.854094
472A 2.872945 473A 2.883392 474A 2.893903
475A 2.908001 476A 2.919748 477A 2.925101
478A 2.933454 479A 2.933560 480A 2.948307
481A 2.951868 482A 2.961631 483A 2.980655
484A 3.001052 485A 3.006901 486A 3.022960
487A 3.027602 488A 3.032685 489A 3.062756
490A 3.063478 491A 3.074881 492A 3.081365
493A 3.096041 494A 3.101193 495A 3.133988
496A 3.152532 497A 3.160288 498A 3.173980
499A 3.185763 500A 3.196245 501A 3.207594
502A 3.216278 503A 3.223285 504A 3.226536
505A 3.241792 506A 3.246594 507A 3.262345
508A 3.295216 509A 3.299104 510A 3.302441
511A 3.320817 512A 3.322783 513A 3.347294
514A 3.352631 515A 3.367233 516A 3.412016
517A 3.415116 518A 3.429200 519A 3.434487
520A 3.442148 521A 3.460969 522A 3.471752
523A 3.497943 524A 3.509045 525A 3.531032
526A 3.562030 527A 3.565186 528A 3.573769
529A 3.581354 530A 3.590930 531A 3.626815
532A 3.657702 533A 3.666449 534A 3.670149
535A 3.673614 536A 3.676040 537A 3.680999
538A 3.685981 539A 3.690703 540A 3.699486
541A 3.708750 542A 3.713289 543A 3.728243
544A 3.733541 545A 3.742399 546A 3.757380
547A 3.762292 548A 3.788107 549A 3.793290
550A 3.805530 551A 3.819728 552A 3.834376
553A 3.835364 554A 3.864498 555A 3.878805
556A 3.903148 557A 3.912434 558A 3.919831
559A 3.957013 560A 3.963691 561A 3.977260
562A 4.002735 563A 4.027188 564A 4.058716
565A 4.066336 566A 4.069876 567A 4.120858
568A 4.149691 569A 4.155473 570A 4.195927
571A 4.217515 572A 4.237278 573A 4.241517
574A 4.245819 575A 4.287426 576A 4.306363
577A 4.342797 578A 4.346835 579A 4.352968
580A 4.381222 581A 4.395777 582A 4.418550
583A 4.436088 584A 4.455923 585A 4.487194
586A 4.533699 587A 4.557671 588A 4.608200
589A 4.640241 590A 4.642407 591A 4.730746
592A 4.952203 593A 5.046558 594A 5.175361
595A 5.181497 596A 5.188204 597A 5.217837
598A 5.317177 599A 5.348042 600A 5.458027
601A 5.495659 602A 5.496555 603A 5.507392
604A 5.616914 605A 5.637635 606A 5.659593
607A 5.931049 608A 6.198164 609A 6.212741
610A 6.281146 611A 6.757232 612A 6.903393
613A 7.185540 614A 24.388953 615A 24.422288
616A 24.580208 617A 24.655073 618A 24.757413
619A 24.826642 620A 24.839999 621A 24.872375
622A 24.884649 623A 24.893628 624A 24.910006
625A 24.928200 626A 24.941390 627A 24.949258
628A 24.977064 629A 24.991169 630A 25.036045
631A 25.058504 632A 25.112886 633A 25.167069
634A 25.169234 635A 25.202354 636A 25.231280
637A 25.273580 638A 36.900805 639A 36.940482
640A 36.951673 641A 36.978051 642A 51.698752
643A 51.721762 644A 51.736358 645A 68.760457
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.27770600424969
=> Energetics <=
Nuclear Repulsion Energy = 2989.2889676141353448
One-Electron Energy = -7943.5782853519485798
Two-Electron Energy = 3490.0116117335637682
PCM Polarization Energy = 0.0000000000000000
Total Energy = -1464.2777060042499215
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
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: 10341.8571 Y: 16138.1710 Z: 12707.6034
Electronic Dipole Moment: (a.u.)
X: -10338.3584 Y: -16137.3069 Z: -12706.8333
Dipole Moment: (a.u.)
X: 3.4987 Y: 0.8641 Z: 0.7702 Total: 3.6852
Dipole Moment: (Debye)
X: 8.8928 Y: 2.1963 Z: 1.9575 Total: 9.3669
*** tstop() called on rescomp1066 at Sun Aug 6 16:19:52 2017
Module time:
user time = 1100.34 seconds = 18.34 minutes
system time = 14.03 seconds = 0.23 minutes
total time = 465 seconds = 7.75 minutes
Total time:
user time = 3231.49 seconds = 53.86 minutes
system time = 37.45 seconds = 0.62 minutes
total time = 1430 seconds = 23.83 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:19:52 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.648780860898 44.517168768484 29.902908500465 12.000000000000
C 20.760337120712 44.892844295511 28.998524503180 12.000000000000
C 20.669561319632 43.492484731272 29.503331513852 12.000000000000
C 20.191500434208 42.472612635922 28.430060734700 12.000000000000
O 19.112078970349 42.570788438874 27.839391613182 15.994914619560
N 21.103026939875 41.403643449303 28.145002811005 14.003074004780
C 20.845164550039 40.356824230920 27.171477414346 12.000000000000
C 21.061601309214 39.025081276120 27.834878436852 12.000000000000
C 22.369200766182 41.277819915481 28.854690053029 12.000000000000
C 23.192097085374 40.037026479133 28.564651983714 12.000000000000
N 22.472074649437 38.860555127014 28.096350687690 14.003074004780
C 23.170001979322 37.628866235565 27.917984368624 12.000000000000
O 22.632188357046 36.626856368624 27.523268291850 15.994914619560
C 24.653796429371 37.587072522499 28.244163125262 12.000000000000
C 25.096267057920 36.833907450645 29.371776329358 12.000000000000
C 25.624470382357 38.008909686123 27.344806770588 12.000000000000
F 25.231896850716 38.669191205143 26.246703993130 18.998403224000
C 26.992147205788 37.870022468268 27.609525499355 12.000000000000
C 27.412789486599 37.220141892882 28.766889566371 12.000000000000
C 26.430741493524 36.699871392069 29.647216841696 12.000000000000
C 26.985220258620 35.983041283103 30.891709848800 12.000000000000
C 26.084140375525 34.841006186272 31.385921223046 12.000000000000
C 26.559595135320 33.469287669745 31.283389367343 12.000000000000
C 27.816693398697 33.118116602311 30.676643787245 12.000000000000
C 28.224974129192 31.797184864045 30.540598534596 12.000000000000
C 27.403551489855 30.783213864297 31.059315240211 12.000000000000
C 26.170972848279 31.102835824405 31.656381843712 12.000000000000
C 25.752403000250 32.453132902785 31.800140163383 12.000000000000
C 24.518857375612 32.858431042390 32.442840743930 12.000000000000
O 23.747362827067 32.065248822313 32.954928835235 15.994914619560
N 24.149546351648 34.157638295202 32.474828603436 14.003074004780
N 24.979976168796 35.168096614868 31.997654972103 14.003074004780
H 19.639904711699 44.900020738628 30.926270040218 1.007825032070
H 18.631611661282 44.451002958649 29.522618999719 1.007825032070
H 20.553744595373 45.097089126788 27.947472678810 1.007825032070
H 21.556672993646 45.546146534833 29.361283905553 1.007825032070
H 21.393858321917 43.134503663863 30.234998635102 1.007825032070
H 19.821445229846 40.439470723927 26.802374249770 1.007825032070
H 21.542846986168 40.461512581740 26.333206873943 1.007825032070
H 20.513135401863 38.998093853254 28.783092679956 1.007825032070
H 20.702240241435 38.220292155447 27.191459178850 1.007825032070
H 22.989966669008 42.141845519700 28.596791225521 1.007825032070
H 22.150191696858 41.300612674390 29.926777531829 1.007825032070
H 23.930807828211 40.299079889013 27.800423821035 1.007825032070
H 23.711574616121 39.766070986268 29.487914622916 1.007825032070
H 24.356697945744 36.399497361798 30.019714799650 1.007825032070
H 27.731657363066 38.270909731111 26.936681845647 1.007825032070
H 28.460729434896 37.104684651380 28.990357340231 1.007825032070
H 27.954932295765 35.531508883048 30.669386464593 1.007825032070
H 27.109924926258 36.746533363003 31.663500372644 1.007825032070
H 28.465590923320 33.898506681528 30.320362312771 1.007825032070
H 29.146348923371 31.524336852941 30.052302522319 1.007825032070
H 27.749061571866 29.765696528819 30.983399296622 1.007825032070
H 25.532372799034 30.314999548794 32.016308089453 1.007825032070
H 23.268062255829 34.423054449491 32.850549311561 1.007825032070
Nuclear repulsion = 2989.288967614135345
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.017753108597 -0.009463705833 -0.015179398834
2 -0.011930100113 -0.029327005855 0.013659678820
3 0.012971695678 0.032021249603 0.016700535785
4 0.013376714898 0.029593637375 0.026113665190
5 -0.065484385373 0.002896116963 -0.034681791472
6 0.027459416987 -0.035821787065 -0.009363469713
7 0.013433209257 -0.013509415581 0.006255704824
8 0.006234570120 0.019587686354 0.001306762982
9 0.014083081655 -0.019806609980 -0.014914813898
10 -0.020925760981 0.013223032319 0.010952052043
11 -0.034894863555 0.041057097266 -0.001085060950
12 0.039697303309 -0.019088849366 0.007944343181
13 -0.008624955685 -0.025866307252 -0.012198393522
14 -0.018717474980 0.019276761454 0.000475180548
15 0.014929088523 -0.021479366241 0.018294419624
16 0.005246292057 -0.009911987149 -0.015775174791
17 -0.006497768946 0.006744104184 -0.007551342755
18 -0.003075169301 0.004353559493 -0.007121249594
19 0.036032112889 -0.005043898572 0.008392590704
20 -0.037921581192 0.009431385328 0.000809984482
21 0.019862808283 0.004415203939 0.001996690236
22 0.026151082386 -0.028911334222 -0.037763671746
23 -0.023533021696 0.024326286433 0.012103963821
24 0.011881912548 0.001155223601 -0.002751208223
25 0.020472841744 -0.008902187418 -0.013446745245
26 0.019000462911 -0.014452728443 -0.005074526316
27 -0.011313405624 -0.004001356050 0.000995116405
28 -0.034838404382 -0.000619229776 0.022333010782
29 0.070560102561 0.040954654297 -0.035576692481
30 -0.020806893939 -0.004310499601 0.011614065750
31 -0.064180604543 -0.027207708313 0.032397060210
32 -0.012645212644 0.024411878106 0.016005885635
33 -0.008221651278 0.006348414378 0.009480839180
34 -0.013263568894 0.004688569803 0.003664359804
35 0.002083987422 0.007402623518 -0.010155401270
36 0.007303617147 0.009879540179 -0.001733160365
37 0.010592078485 -0.008253282916 0.009221215448
38 -0.008865969936 -0.002750265559 -0.003562915041
39 0.007515442942 0.001175061701 -0.001376738451
40 0.001548467170 0.002135060101 0.007686614423
41 -0.005511879145 -0.003307803970 -0.006625774408
42 0.000336322108 0.006060647262 -0.008961579660
43 -0.006498830709 -0.000549167909 0.007589561902
44 0.001925973523 0.001564739918 -0.009325051962
45 -0.001446660061 -0.007743300565 0.008127367619
46 -0.002547915165 -0.002824731071 0.001405626090
47 0.005740975132 0.000291380028 0.003053572394
48 0.002761435451 -0.001405329612 0.002208597776
49 0.009365658739 -0.017881516199 -0.002681443506
50 -0.000178865323 0.010279004203 -0.000300388093
51 0.002372005044 0.007215436371 0.002208053761
52 0.000732544527 -0.005539886177 -0.002435262622
53 0.007027931586 -0.000063288404 -0.001081269314
54 -0.001026527139 -0.003342586479 -0.001636800411
55 -0.005500772628 0.000896781768 -0.000637194540
*** tstop() called on rescomp1066 at Sun Aug 6 16:26:28 2017
Module time:
user time = 783.94 seconds = 13.07 minutes
system time = 4.43 seconds = 0.07 minutes
total time = 396 seconds = 6.60 minutes
Total time:
user time = 4015.43 seconds = 66.92 minutes
system time = 41.88 seconds = 0.70 minutes
total time = 1826 seconds = 30.43 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 37.1308146722 84.1252571839 56.5083076426
C 39.2313515845 84.8351810448 54.7992695688
C 39.0598101810 82.1888849808 55.7532165689
C 38.1564060327 80.2616060300 53.7250287299
O 36.1165950840 80.4471314105 52.6088258551
N 39.8789414913 78.2415470228 53.1863473221
C 39.3916521945 76.2633453894 51.3466509390
C 39.8006583944 73.7467159255 52.6002971878
C 42.2716632596 78.0037750028 54.5274618495
C 43.8267119387 75.6590152207 53.9793693304
N 42.4660667252 73.4358065620 53.0944081332
C 43.7849582393 71.1082518762 52.7573446389
O 42.7686377827 69.2147276452 52.0114393535
C 46.5889233874 71.0292732044 53.3737331593
C 47.4250716972 69.6059974858 55.5046132989
C 48.4232313229 71.8264299164 51.6741959531
F 47.6813748611 73.0741811579 49.5990824379
C 51.0077659575 71.5639711113 52.1744418527
C 51.8026646681 70.3358748047 54.3615429754
C 49.9468629119 69.3527060431 56.0251204331
C 50.9946759244 67.9980934534 58.3768713908
C 49.2918817215 65.8399598862 59.3107955399
C 50.1903610061 63.2477875586 59.1170384127
C 52.5659324460 62.5841704153 57.9704554340
C 53.3374712120 60.0879711898 57.7133671648
C 51.7852073843 58.1718436936 58.6935996790
C 49.4559713144 58.7758416642 59.8218920427
C 48.6649889342 61.3275333404 60.0935558962
C 46.3339255312 62.0934358264 61.3080839789
O 44.8760121214 60.5945386570 62.2757902273
N 45.6360288380 64.5485817241 61.3685322729
N 47.2053137650 66.4580712170 60.4668047918
H 37.1140411811 84.8487425569 58.4421806877
H 35.2086434541 84.0002219239 55.7896646350
H 38.8409482905 85.2211478400 52.8130694693
H 40.7362082942 86.0697433591 55.4847854914
H 40.4285331542 81.5123988027 57.1358670485
H 37.4571030424 76.4195246271 50.6491470432
H 40.7100809265 76.4611777018 49.7625491924
H 38.7642080363 73.6957170872 54.3921624226
H 39.1215643935 72.2258848927 51.3844110016
H 43.4447408086 79.6365467666 54.0401036955
H 41.8577960980 78.0468470750 56.5534135750
H 45.2226729340 76.1542243975 52.5351873999
H 44.8083822040 75.1469835449 55.7240828672
H 46.0274886189 68.7850813885 56.7290395587
H 52.4052376272 72.3215382482 50.9029516169
H 53.7829841741 70.1176922382 54.7838358675
H 52.8271661024 67.1448208772 57.9567410817
H 51.2303335937 69.4408843890 59.8353441128
H 53.7921710558 64.0588939419 57.2971810210
H 55.0786172387 59.5723631729 56.7906214298
H 52.4381268154 56.2490145941 58.5501393365
H 48.2491921129 57.2870468658 60.5020540752
H 43.9702653065 65.0501455669 62.0785415137
0.0177531086 -0.0094637058 -0.0151793988
-0.0119301001 -0.0293270059 0.0136596788
0.0129716957 0.0320212496 0.0167005358
0.0133767149 0.0295936374 0.0261136652
-0.0654843854 0.0028961170 -0.0346817915
0.0274594170 -0.0358217871 -0.0093634697
0.0134332093 -0.0135094156 0.0062557048
0.0062345701 0.0195876864 0.0013067630
0.0140830817 -0.0198066100 -0.0149148139
-0.0209257610 0.0132230323 0.0109520520
-0.0348948636 0.0410570973 -0.0010850609
0.0396973033 -0.0190888494 0.0079443432
-0.0086249557 -0.0258663073 -0.0121983935
-0.0187174750 0.0192767615 0.0004751805
0.0149290885 -0.0214793662 0.0182944196
0.0052462921 -0.0099119871 -0.0157751748
-0.0064977689 0.0067441042 -0.0075513428
-0.0030751693 0.0043535595 -0.0071212496
0.0360321129 -0.0050438986 0.0083925907
-0.0379215812 0.0094313853 0.0008099845
0.0198628083 0.0044152039 0.0019966902
0.0261510824 -0.0289113342 -0.0377636717
-0.0235330217 0.0243262864 0.0121039638
0.0118819125 0.0011552236 -0.0027512082
0.0204728417 -0.0089021874 -0.0134467452
0.0190004629 -0.0144527284 -0.0050745263
-0.0113134056 -0.0040013561 0.0009951164
-0.0348384044 -0.0006192298 0.0223330108
0.0705601026 0.0409546543 -0.0355766925
-0.0208068939 -0.0043104996 0.0116140657
-0.0641806045 -0.0272077083 0.0323970602
-0.0126452126 0.0244118781 0.0160058856
-0.0082216513 0.0063484144 0.0094808392
-0.0132635689 0.0046885698 0.0036643598
0.0020839874 0.0074026235 -0.0101554013
0.0073036171 0.0098795402 -0.0017331604
0.0105920785 -0.0082532829 0.0092212154
-0.0088659699 -0.0027502656 -0.0035629150
0.0075154429 0.0011750617 -0.0013767385
0.0015484672 0.0021350601 0.0076866144
-0.0055118791 -0.0033078040 -0.0066257744
0.0003363221 0.0060606473 -0.0089615797
-0.0064988307 -0.0005491679 0.0075895619
0.0019259735 0.0015647399 -0.0093250520
-0.0014466601 -0.0077433006 0.0081273676
-0.0025479152 -0.0028247311 0.0014056261
0.0057409751 0.0002913800 0.0030535724
0.0027614355 -0.0014053296 0.0022085978
0.0093656587 -0.0178815162 -0.0026814435
-0.0001788653 0.0102790042 -0.0003003881
0.0023720050 0.0072154364 0.0022080538
0.0007325445 -0.0055398862 -0.0024352626
0.0070279316 -0.0000632884 -0.0010812693
-0.0010265271 -0.0033425865 -0.0016368004
-0.0055007726 0.0008967818 -0.0006371945
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.799475 1.481418
R(1,3) = 2.835617 1.500544
R(1,33) = 2.064843 1.092668
R(1,34) = 2.055924 1.087948
R(2,3) = 2.818213 1.491334
R(2,35) = 2.060674 1.090462
R(2,36) = 2.063655 1.092039
R(3,4) = 2.940083 1.555825
R(3,37) = 2.059796 1.089997
R(4,5) = 2.332629 1.234374
R(4,6) = 2.708864 1.433469
R(6,7) = 2.745035 1.452610
R(6,9) = 2.753224 1.456943
R(7,8) = 2.841186 1.503491
R(7,38) = 2.062373 1.091361
R(7,39) = 2.070452 1.095636
R(8,11) = 2.728592 1.443908
R(8,40) = 2.070655 1.095743
R(8,41) = 2.062153 1.091244
R(9,10) = 2.866440 1.516855
R(9,42) = 2.068713 1.094716
R(9,43) = 2.068241 1.094466
R(10,11) = 2.752666 1.456648
R(10,44) = 2.068720 1.094719
R(10,45) = 2.066368 1.093475
R(11,12) = 2.696405 1.426876
R(12,13) = 2.274800 1.203772
R(12,14) = 2.872002 1.519798
R(14,15) = 2.695461 1.426376
R(14,16) = 2.624609 1.388883
R(15,20) = 2.587376 1.369180
R(15,46) = 2.031345 1.074941
R(16,17) = 2.532455 1.340118
R(16,18) = 2.645553 1.399966
R(18,19) = 2.631254 1.392399
R(18,47) = 2.035564 1.077174
R(19,20) = 2.679200 1.417771
R(19,48) = 2.036566 1.077704
R(20,21) = 2.909230 1.539498
R(21,22) = 2.903319 1.536370
R(21,49) = 2.064607 1.092543
R(21,50) = 2.065024 1.092763
R(22,23) = 2.750303 1.455397
R(22,32) = 2.464180 1.303988
R(23,24) = 2.719996 1.439360
R(23,28) = 2.639644 1.396840
R(24,25) = 2.625334 1.389267
R(24,51) = 2.032675 1.075645
R(25,26) = 2.653662 1.404258
R(25,52) = 2.036885 1.077873
R(26,27) = 2.657668 1.406377
R(26,53) = 2.035720 1.077257
R(27,28) = 2.685253 1.420975
R(27,54) = 2.033580 1.076124
R(28,29) = 2.737799 1.448781
R(29,30) = 2.304053 1.219252
R(29,31) = 2.553127 1.351056
R(31,32) = 2.630954 1.392241
R(31,55) = 1.878949 0.994297
B(1,2,3) = 1.058202 60.630532
B(1,2,35) = 2.087212 119.588446
B(1,2,36) = 2.089865 119.740440
B(1,3,2) = 1.035990 59.357883
B(1,3,4) = 2.006783 114.980181
B(1,3,37) = 2.091583 119.838907
B(2,1,3) = 1.047400 60.011585
B(2,1,33) = 2.081744 119.275144
B(2,1,34) = 2.098496 120.234951
B(2,3,4) = 1.983107 113.623652
B(2,3,37) = 2.088813 119.680185
B(3,1,33) = 2.087701 119.616456
B(3,1,34) = 2.096019 120.093071
B(3,2,35) = 2.083579 119.380284
B(3,2,36) = 2.087125 119.583469
B(3,4,5) = 2.149170 123.138397
B(3,4,6) = 2.015981 115.507216
B(4,3,37) = 2.039749 116.868983
B(4,6,7) = 2.162523 123.903435
B(4,6,9) = 2.117837 121.343148
B(5,4,6) = 2.117903 121.346886
B(6,7,8) = 1.893420 108.484969
B(6,7,38) = 1.916228 109.791761
B(6,7,39) = 1.908016 109.321278
B(6,9,10) = 2.036410 116.677723
B(6,9,42) = 1.885873 108.052592
B(6,9,43) = 1.877003 107.544366
B(7,6,9) = 2.002580 114.739380
B(7,8,11) = 1.898061 108.750886
B(7,8,40) = 1.908787 109.365448
B(7,8,41) = 1.923759 110.223289
B(8,7,38) = 1.929799 110.569337
B(8,7,39) = 1.907693 109.302731
B(8,11,10) = 2.036492 116.682390
B(8,11,12) = 2.157387 123.609169
B(9,10,11) = 2.042023 116.999319
B(9,10,44) = 1.879421 107.682882
B(9,10,45) = 1.874416 107.396116
B(10,9,42) = 1.868107 107.034655
B(10,9,43) = 1.889034 108.233696
B(10,11,12) = 2.089305 119.708366
B(11,8,40) = 1.906507 109.234797
B(11,8,41) = 1.922423 110.146738
B(11,10,44) = 1.878061 107.604989
B(11,10,45) = 1.881937 107.827023
B(11,12,13) = 2.142404 122.750699
B(11,12,14) = 2.065137 118.323656
B(12,14,15) = 2.079499 119.146500
B(12,14,16) = 2.135310 122.344234
B(13,12,14) = 2.075643 118.925565
B(14,15,20) = 2.109553 120.868497
B(14,15,46) = 2.067440 118.455585
B(14,16,17) = 2.066343 118.392740
B(14,16,18) = 2.129626 122.018575
B(15,14,16) = 2.043711 117.096038
B(15,20,19) = 2.110960 120.949085
B(15,20,21) = 2.164270 124.003518
B(16,18,19) = 2.092786 119.907815
B(16,18,47) = 2.112574 121.041546
B(17,16,18) = 2.082891 119.340868
B(18,19,20) = 2.069323 118.563457
B(18,19,48) = 2.113102 121.071806
B(19,18,47) = 2.077734 119.045417
B(19,20,21) = 2.007913 115.044943
B(20,15,46) = 2.105688 120.647028
B(20,19,48) = 2.100728 120.362845
B(20,21,22) = 1.976767 113.260396
B(20,21,49) = 1.925822 110.341486
B(20,21,50) = 1.861591 106.661286
B(21,22,23) = 2.078685 119.099862
B(21,22,32) = 2.050000 117.456353
B(22,21,49) = 1.853351 106.189198
B(22,21,50) = 1.938091 111.044450
B(22,23,24) = 2.147142 123.022173
B(22,23,28) = 2.060991 118.086094
B(22,32,31) = 2.075788 118.933907
B(23,22,32) = 2.148484 123.099085
B(23,24,25) = 2.129308 122.000376
B(23,24,51) = 2.082302 119.307117
B(23,28,27) = 2.075601 118.923172
B(23,28,29) = 2.040501 116.912069
B(24,23,28) = 2.075052 118.891733
B(24,25,26) = 2.069711 118.585688
B(24,25,52) = 2.136796 122.429365
B(25,24,51) = 2.071563 118.691835
B(25,26,27) = 2.100622 120.356784
B(25,26,53) = 2.058256 117.929382
B(26,25,52) = 2.076679 118.984940
B(26,27,28) = 2.114227 121.136310
B(26,27,54) = 2.089440 119.716119
B(27,26,53) = 2.124307 121.713833
B(27,28,29) = 2.167019 124.161015
B(28,27,54) = 2.079507 119.146946
B(28,29,30) = 2.144901 122.893765
B(28,29,31) = 2.108609 120.814389
B(29,31,32) = 2.125587 121.787188
B(29,31,55) = 2.103630 120.529148
B(30,29,31) = 2.029374 116.274566
B(32,31,55) = 2.053944 117.682316
B(33,1,34) = 1.918873 109.943327
B(35,2,36) = 1.924402 110.260104
B(38,7,39) = 1.908498 109.348908
B(40,8,41) = 1.904172 109.101046
B(42,9,43) = 1.904773 109.135461
B(44,10,45) = 1.905170 109.158205
B(49,21,50) = 1.908357 109.340817
D(1,2,3,4) = 1.851090 106.059651
D(1,2,3,37) = -1.905006 -109.148822
D(1,3,2,35) = -1.910669 -109.473263
D(1,3,2,36) = 1.912486 109.577393
D(1,3,4,5) = 0.129912 7.443395
D(1,3,4,6) = -3.028882 -173.542178
D(2,1,3,4) = -1.810940 -103.759243
D(2,1,3,37) = 1.900411 108.885516
D(2,3,1,33) = -1.897990 -108.746839
D(2,3,1,34) = 1.915077 109.725854
D(2,3,4,5) = -1.018505 -58.356024
D(2,3,4,6) = 2.105886 120.658404
D(3,1,2,35) = 1.904805 109.137271
D(3,1,2,36) = -1.908068 -109.324254
D(3,2,1,33) = 1.907742 109.305586
D(3,2,1,34) = -1.911038 -109.494418
D(3,4,6,7) = -3.135461 -179.648678
D(3,4,6,9) = 0.031188 1.786920
D(4,3,1,33) = 2.574254 147.493918
D(4,3,1,34) = 0.104137 5.966611
D(4,3,2,35) = -0.059579 -3.413612
D(4,3,2,36) = -2.519609 -144.362956
D(4,6,7,8) = -2.238635 -128.264345
D(4,6,7,38) = -0.127983 -7.332867
D(4,6,7,39) = 1.965612 112.621270
D(4,6,9,10) = 3.043230 174.364255
D(4,6,9,42) = -1.135606 -65.065427
D(4,6,9,43) = 0.918418 52.621467
D(5,4,3,37) = 2.719325 155.805842
D(5,4,6,7) = -0.010734 -0.614999
D(5,4,6,9) = -3.127271 -179.179401
D(6,4,3,37) = -0.439469 -25.179730
D(6,7,8,11) = -1.212930 -69.495750
D(6,7,8,40) = 0.867762 49.719093
D(6,7,8,41) = 2.961151 169.661432
D(6,9,10,11) = -0.440219 -25.222664
D(6,9,10,44) = 1.675931 96.023775
D(6,9,10,45) = -2.557507 -146.534370
D(7,6,9,10) = -0.075465 -4.323844
D(7,6,9,42) = 2.028884 116.246473
D(7,6,9,43) = -2.200278 -126.066633
D(7,8,11,10) = 0.700721 40.148333
D(7,8,11,12) = -2.439128 -139.751718
D(8,7,6,9) = 0.879396 50.385672
D(8,11,10,9) = 0.097085 5.562570
D(8,11,10,44) = -2.019777 -115.724670
D(8,11,10,45) = 2.210432 126.648401
D(8,11,12,13) = 0.009483 0.543332
D(8,11,12,14) = -3.130291 -179.352471
D(9,6,7,38) = 2.990048 171.317150
D(9,6,7,39) = -1.199542 -68.728712
D(9,10,11,12) = -3.046180 -174.533268
D(10,11,8,40) = -1.381397 -79.148190
D(10,11,8,41) = 2.810647 161.038237
D(10,11,12,13) = -3.130315 -179.353848
D(10,11,12,14) = 0.013096 0.750349
D(11,8,7,38) = 2.968007 170.054283
D(11,8,7,39) = 0.866212 49.630302
D(11,10,9,42) = -2.553975 -146.331976
D(11,10,9,43) = 1.678272 96.157907
D(11,12,14,15) = 1.940253 111.168284
D(11,12,14,16) = -1.445123 -82.799446
D(12,11,8,40) = 1.761941 100.951759
D(12,11,8,41) = -0.329201 -18.861815
D(12,11,10,44) = 1.120143 64.179493
D(12,11,10,45) = -0.932834 -53.447436
D(12,14,15,20) = 3.066405 175.692086
D(12,14,15,46) = -0.109093 -6.250548
D(12,14,16,17) = 0.190245 10.900264
D(12,14,16,18) = -3.051876 -174.859605
D(13,12,14,15) = -1.199593 -68.731592
D(13,12,14,16) = 1.698217 97.300678
D(14,15,20,19) = -0.082718 -4.739398
D(14,15,20,21) = 3.069322 175.859192
D(14,16,18,19) = 0.068924 3.949052
D(14,16,18,47) = -3.058021 -175.211712
D(15,14,16,17) = 3.092765 177.202388
D(15,14,16,18) = -0.149356 -8.557480
D(15,20,19,18) = -0.002942 -0.168536
D(15,20,19,48) = -3.135894 -179.673483
D(15,20,21,22) = 0.535504 30.682124
D(15,20,21,49) = 2.610402 149.565015
D(15,20,21,50) = -1.601736 -91.772718
D(16,14,15,20) = 0.155932 8.934245
D(16,14,15,46) = -3.019566 -173.008389
D(16,18,19,20) = 0.011162 0.639545
D(16,18,19,48) = -3.139135 -179.859162
D(17,16,18,19) = 3.109063 178.136217
D(17,16,18,47) = -0.017882 -1.024547
D(18,19,20,21) = 3.129091 179.283732
D(19,20,15,46) = 3.093524 177.245845
D(19,20,21,22) = -2.596199 -148.751233
D(19,20,21,49) = -0.521301 -29.868342
D(19,20,21,50) = 1.549746 88.793925
D(20,19,18,47) = 3.138400 179.817053
D(20,21,22,23) = 1.963910 112.523773
D(20,21,22,32) = -1.291651 -74.006129
D(21,20,15,46) = -0.037622 -2.155564
D(21,20,19,48) = -0.003861 -0.221215
D(21,22,23,24) = -0.055191 -3.162229
D(21,22,23,28) = 3.086456 176.840877
D(21,22,32,31) = -3.126106 -179.112679
D(22,23,24,25) = -3.094421 -177.297281
D(22,23,24,51) = 0.052445 3.004899
D(22,23,28,27) = 3.093013 177.216599
D(22,23,28,29) = -0.036808 -2.108938
D(22,32,31,29) = 0.119221 6.830844
D(22,32,31,55) = -3.029711 -173.589640
D(23,22,21,49) = -0.152317 -8.727123
D(23,22,21,50) = -2.225148 -127.491575
D(23,22,32,31) = -0.103408 -5.924855
D(23,24,25,26) = -0.043104 -2.469682
D(23,24,25,52) = 3.097945 177.499192
D(23,28,27,26) = 0.049435 2.832394
D(23,28,27,54) = -3.097190 -177.455933
D(23,28,29,30) = -3.114592 -178.452989
D(23,28,29,31) = 0.054387 3.116141
D(24,23,22,32) = -3.076031 -176.243596
D(24,23,28,27) = -0.048528 -2.780427
D(24,23,28,29) = 3.104837 177.894036
D(24,25,26,27) = 0.042144 2.414650
D(24,25,26,53) = -3.099373 -177.580998
D(25,24,23,28) = 0.047117 2.699590
D(25,26,27,28) = -0.046183 -2.646106
D(25,26,27,54) = 3.100470 177.643842
D(26,25,24,51) = 3.093246 177.229932
D(26,27,28,29) = -3.104844 -177.894433
D(27,26,25,52) = -3.098925 -177.555316
D(27,28,29,30) = 0.039452 2.260442
D(27,28,29,31) = -3.074754 -176.170428
D(28,23,22,32) = 0.065616 3.759509
D(28,23,24,51) = -3.089202 -176.998230
D(28,27,26,53) = 3.095331 177.349375
D(28,29,31,32) = -0.095299 -5.460246
D(28,29,31,55) = 3.053838 174.972036
D(29,28,27,54) = 0.031717 1.817240
D(30,29,31,32) = 3.071938 176.009108
D(30,29,31,55) = -0.062109 -3.558610
D(32,22,21,49) = 2.875307 164.742975
D(32,22,21,50) = 0.802477 45.978523
D(33,1,2,35) = -2.470638 -141.557142
D(33,1,2,36) = -0.000326 -0.018668
D(33,1,3,37) = 0.002420 0.138676
D(34,1,2,35) = -0.006233 -0.357147
D(34,1,2,36) = 2.464079 141.181328
D(34,1,3,37) = -2.467697 -141.388630
D(35,2,3,37) = 2.467510 141.377915
D(36,2,3,37) = 0.007480 0.428570
D(38,7,8,40) = -1.234487 -70.730874
D(38,7,8,41) = 0.858902 49.211465
D(39,7,8,40) = 2.946904 168.845145
D(39,7,8,41) = -1.242893 -71.212516
D(42,9,10,44) = -0.437825 -25.085537
D(42,9,10,45) = 1.611922 92.356318
D(43,9,10,44) = -2.488764 -142.595654
D(43,9,10,45) = -0.439017 -25.153799
D(47,18,19,48) = -0.011897 -0.681654
D(51,24,25,52) = -0.048890 -2.801194
D(52,25,26,53) = 0.042744 2.449035
D(53,26,27,54) = -0.041202 -2.360678
R(15,32) = 5.880568 3.111862
Current energy : -1464.2777060042
Energy change for the previous step:
Projected : -0.0837567276
Actual : -0.0625649991
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 1
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.50000
Iter |step| alpha rfo_root
------------------------------------------------
0 46.43987 1.00000 1
1 20.42752 1.76566 1
2 7.88876 2.80189 1
3 2.47948 3.77465 1
4 0.91257 4.27537 1
5 0.59921 4.47099 1
6 0.51630 4.55995 1
7 0.50074 4.58125 1
8 0.50000 4.58231 1
------------------------------------------------
Norm of target step-size 0.50000
Projected energy change by RFO approximation: -0.0375835295
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.481418 0.006816 -0.000589 1.480830
2 R(1,3) = 1.500544 -0.007421 -0.001702 1.498841
3 R(1,33) = 1.092668 -0.092032 -0.006433 1.086235
4 R(1,34) = 1.087948 -0.089264 -0.007338 1.080611
5 R(2,3) = 1.491334 0.074630 0.008917 1.500251
6 R(2,35) = 1.090462 -0.088814 -0.007588 1.082874
7 R(2,36) = 1.092039 -0.087829 -0.006291 1.085748
8 R(3,4) = 1.555825 -0.261406 -0.023681 1.532144
9 R(3,37) = 1.089997 -0.131315 -0.010657 1.079340
10 R(4,5) = 1.234374 -0.610409 -0.026622 1.207752
11 R(4,6) = 1.433469 -0.491712 -0.036003 1.397466
12 R(6,7) = 1.452610 -0.038164 0.000081 1.452690
13 R(6,9) = 1.456943 0.060611 0.002305 1.459248
14 R(7,8) = 1.503491 0.059773 0.007158 1.510649
15 R(7,38) = 1.091361 -0.076729 -0.005556 1.085805
16 R(7,39) = 1.095636 -0.049031 -0.003998 1.091638
17 R(8,11) = 1.443908 0.012038 0.002313 1.446222
18 R(8,40) = 1.095743 -0.047983 -0.003762 1.091982
19 R(8,41) = 1.091244 -0.067239 -0.005077 1.086168
20 R(9,10) = 1.516855 0.158264 0.008761 1.525616
21 R(9,42) = 1.094716 -0.058375 -0.004303 1.090412
22 R(9,43) = 1.094466 -0.071870 -0.006508 1.087958
23 R(10,11) = 1.456648 0.067238 0.003752 1.460400
24 R(10,44) = 1.094719 -0.067426 -0.005848 1.088872
25 R(10,45) = 1.093475 -0.066682 -0.005629 1.087846
26 R(11,12) = 1.426876 -0.501785 -0.036668 1.390208
27 R(12,13) = 1.203772 -0.242088 -0.009249 1.194524
28 R(12,14) = 1.519798 -0.076537 -0.005104 1.514693
29 R(14,15) = 1.426376 -0.205053 -0.021260 1.405116
30 R(14,16) = 1.388883 -0.179765 -0.009341 1.379542
31 R(15,20) = 1.369180 0.032103 -0.001017 1.368163
32 R(15,46) = 1.074941 -0.030828 -0.001690 1.073251
33 R(16,17) = 1.340118 -0.094036 -0.004446 1.335672
34 R(16,18) = 1.399966 -0.168473 -0.005675 1.394291
35 R(18,19) = 1.392399 -0.141016 -0.001349 1.391050
36 R(18,47) = 1.077174 -0.017651 -0.001208 1.075966
37 R(19,20) = 1.417771 -0.127031 -0.006732 1.411039
38 R(19,48) = 1.077704 -0.027136 -0.002251 1.075453
39 R(20,21) = 1.539498 -0.018941 0.011745 1.551243
40 R(21,22) = 1.536370 -0.056935 0.004861 1.541231
41 R(21,49) = 1.092543 -0.133867 -0.010629 1.081915
42 R(21,50) = 1.092763 -0.057252 -0.004884 1.087879
43 R(22,23) = 1.455397 0.154159 0.015293 1.470691
44 R(22,32) = 1.303988 -0.437281 -0.018717 1.285272
45 R(23,24) = 1.439360 -0.244236 -0.014869 1.424491
46 R(23,28) = 1.396840 -0.012871 0.004645 1.401485
47 R(24,25) = 1.389267 -0.150681 -0.006885 1.382382
48 R(24,51) = 1.075645 -0.048892 -0.003991 1.071654
49 R(25,26) = 1.404258 -0.056554 -0.002890 1.401368
50 R(25,52) = 1.077873 -0.025802 -0.001544 1.076329
51 R(26,27) = 1.406377 -0.317134 -0.023526 1.382851
52 R(26,53) = 1.077257 -0.019691 -0.001640 1.075617
53 R(27,28) = 1.420975 -0.236865 -0.017058 1.403917
54 R(27,54) = 1.076124 -0.020670 -0.001173 1.074952
55 R(28,29) = 1.448781 0.040474 0.002844 1.451625
56 R(29,30) = 1.219252 -0.171760 -0.006705 1.212547
57 R(29,31) = 1.351056 0.007314 -0.000776 1.350280
58 R(31,32) = 1.392241 -0.272163 -0.020167 1.372074
59 R(31,55) = 0.994297 -0.040166 -0.001991 0.992306
60 B(1,2,3) = 60.630532 -0.000186 -0.265919 60.364614
61 B(1,2,35) = 119.588446 -0.000036 0.134747 119.723193
62 B(1,2,36) = 119.740440 -0.000105 -0.695797 119.044643
63 B(1,3,2) = 59.357883 -0.000098 -0.181987 59.175896
64 B(1,3,4) = 114.980181 0.000168 1.055959 116.036140
65 B(1,3,37) = 119.838907 -0.000117 -0.466828 119.372079
66 B(2,1,3) = 60.011585 0.000284 0.447906 60.459491
67 B(2,1,33) = 119.275144 -0.000270 -0.437039 118.838105
68 B(2,1,34) = 120.234951 -0.000202 -0.244106 119.990845
69 B(2,3,4) = 113.623652 0.000189 0.885167 114.508819
70 B(2,3,37) = 119.680185 -0.000108 -0.223709 119.456476
71 B(3,1,33) = 119.616456 -0.000278 -0.843247 118.773209
72 B(3,1,34) = 120.093071 -0.000322 -0.522825 119.570246
73 B(3,2,35) = 119.380284 -0.000117 0.120538 119.500822
74 B(3,2,36) = 119.583469 -0.000089 -0.554954 119.028515
75 B(3,4,5) = 123.138397 -0.000765 -0.512873 122.625524
76 B(3,4,6) = 115.507216 0.001182 0.021589 115.528805
77 B(4,3,37) = 116.868983 -0.000040 -0.670873 116.198110
78 B(4,6,7) = 123.903435 -0.001786 -0.146201 123.757233
79 B(4,6,9) = 121.343148 0.001063 -1.136665 120.206484
80 B(5,4,6) = 121.346886 -0.000418 0.497050 121.843936
81 B(6,7,8) = 108.484969 -0.000109 -1.612272 106.872697
82 B(6,7,38) = 109.791761 -0.000010 0.177878 109.969639
83 B(6,7,39) = 109.321278 0.000012 0.432005 109.753283
84 B(6,9,10) = 116.677723 -0.000556 0.128271 116.805993
85 B(6,9,42) = 108.052592 0.000377 0.460541 108.513133
86 B(6,9,43) = 107.544366 0.000445 0.499755 108.044121
87 B(7,6,9) = 114.739380 0.000725 1.264282 116.003661
88 B(7,8,11) = 108.750886 -0.000252 1.005573 109.756458
89 B(7,8,40) = 109.365448 0.000009 -1.152648 108.212801
90 B(7,8,41) = 110.223289 0.000287 1.008977 111.232266
91 B(8,7,38) = 110.569337 0.000152 0.531789 111.101126
92 B(8,7,39) = 109.302731 0.000097 0.940781 110.243511
93 B(8,11,10) = 116.682390 0.000660 0.885175 117.567564
94 B(8,11,12) = 123.609169 -0.001512 -0.581480 123.027689
95 B(9,10,11) = 116.999319 -0.000567 -1.411312 115.588007
96 B(9,10,44) = 107.682882 0.000209 1.318139 109.001021
97 B(9,10,45) = 107.396116 -0.000086 -0.878651 106.517466
98 B(10,9,42) = 107.034655 -0.000079 0.580925 107.615579
99 B(10,9,43) = 108.233696 0.000072 -1.195886 107.037810
100 B(10,11,12) = 119.708366 0.000851 -0.335072 119.373295
101 B(11,8,40) = 109.234797 0.000152 -0.435476 108.799321
102 B(11,8,41) = 110.146738 -0.000031 -0.208025 109.938713
103 B(11,10,44) = 107.604989 0.000346 0.901845 108.506834
104 B(11,10,45) = 107.827023 0.000389 0.736027 108.563050
105 B(11,12,13) = 122.750699 -0.000185 1.004478 123.755178
106 B(11,12,14) = 118.323656 -0.000399 -3.448487 114.875168
107 B(12,14,15) = 119.146500 -0.000135 -4.764894 114.381607
108 B(12,14,16) = 122.344234 -0.000265 5.228169 127.572404
109 B(13,12,14) = 118.925565 0.000584 2.198043 121.123608
110 B(14,15,20) = 120.868497 0.000052 2.016726 122.885223
111 B(14,15,46) = 118.455585 -0.000026 -0.872061 117.583524
112 B(14,16,17) = 118.392740 0.000282 1.047161 119.439901
113 B(14,16,18) = 122.018575 0.000104 -0.913070 121.105505
114 B(15,14,16) = 117.096038 0.000452 0.194093 117.290131
115 B(15,20,19) = 120.949085 -0.001081 -2.734101 118.214984
116 B(15,20,21) = 124.003518 0.000113 -1.922750 122.080768
117 B(16,18,19) = 119.907815 -0.000354 0.051694 119.959509
118 B(16,18,47) = 121.041546 -0.000280 -0.815672 120.225875
119 B(17,16,18) = 119.340868 -0.000366 -0.123878 119.216991
120 B(18,19,20) = 118.563457 0.000868 1.279206 119.842663
121 B(18,19,48) = 121.071806 -0.000581 -0.757897 120.313909
122 B(19,18,47) = 119.045417 0.000634 0.738595 119.784013
123 B(19,20,21) = 115.044943 0.000969 4.624135 119.669078
124 B(20,15,46) = 120.647028 -0.000023 -1.327900 119.319128
125 B(20,19,48) = 120.362845 -0.000287 -0.519708 119.843137
126 B(20,21,22) = 113.260396 0.000986 3.291127 116.551523
127 B(20,21,49) = 110.341486 -0.000886 0.298896 110.640382
128 B(20,21,50) = 106.661286 0.000362 -0.797224 105.864063
129 B(21,22,23) = 119.099862 0.001915 3.807113 122.906975
130 B(21,22,32) = 117.456353 -0.001497 -3.286299 114.170054
131 B(22,21,49) = 106.189198 0.000536 0.104575 106.293773
132 B(22,21,50) = 111.044450 -0.000870 -2.603712 108.440738
133 B(22,23,24) = 123.022173 0.000905 3.143940 126.166113
134 B(22,23,28) = 118.086094 -0.000302 -1.526082 116.560012
135 B(22,32,31) = 118.933907 0.000500 1.025261 119.959168