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| 7:55:54 AM PST - Fri, Jan 15th 2016 |
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rings
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Hi
I'm doing a sequence of geometry optimizations of nano magnetic molecule Cr8. I got message "driver: task_gradient failed" in file output.Please help me.
your Sincerely yalda
argument 1 = cr8v1
Unable to open cr8v1 --- appending .nw
======================== echo of input deck ========================
title "croum cc-pahlrichs_vdz SCF geometry optimization"
echo
geometry noautoz
Cr 4.83000000 18.26000000 5.06700000
Cr 6.05800000 16.08500000 2.77700000
Cr 6.70500000 16.20100000 -0.56700000
Cr 6.02500000 18.38500000 -3.02500000
Cr 5.52400000 21.70900000 -3.12700000
Cr 4.15300000 23.86000000 -0.92300000
Cr 3.82700000 23.84100000 2.46000000
Cr 3.84800000 21.49900000 4.91200000
F 5.00000000 17.59800000 3.28400000
F 6.62200000 16.99600000 1.18100000
F 5.74400000 17.70300000 -1.27000000
F 6.17700000 20.13300000 -2.26400000
F 4.47000000 22.09100000 -1.57500000
F 4.68200000 23.27600000 0.83500000
F 3.67600000 22.02700000 3.07700000
F 4.97900000 20.04800000 4.39300000
O 6.78000000 18.20900000 5.30200000
O 7.60400000 16.82000000 3.74700000
O 5.47000000 15.03100000 4.30900000
O 4.62300000 16.45200000 5.80600000
O 4.43400000 15.47800000 1.85400000
O 4.93100000 15.39600000 -0.32300000
O 7.20200000 14.56000000 2.31200000
O 7.74300000 14.70600000 0.14000000
O 8.40600000 17.11700000 -0.91200000
O 7.97000000 18.18400000 -2.84000000
O 6.78500000 15.27600000 -2.29100000
O 5.83900000 16.60100000 -3.82100000
O 3.97200000 20.76000000 -3.87500000
O 4.09200000 18.60600000 -3.25200000
O 6.38000000 19.05500000 -4.83000000
O 6.60900000 21.29400000 -4.70000000
O 7.03600000 22.73800000 -2.42300000
O 6.01200000 24.39400000 -1.30800000
O 4.90300000 23.30000000 -4.08800000
O 3.59300000 24.48300000 -2.70300000
O 4.02300000 25.69700000 1.92500000
O 3.86200000 25.69600000 -0.31600000
O 2.07400000 23.61900000 1.63900000
O 2.31000000 23.30300000 -0.57000000
O 2.94600000 24.56700000 4.04300000
O 2.67100000 22.92700000 5.53200000
O 5.57500000 24.00000000 3.33700000
O 5.41900000 22.65500000 5.12500000
O 2.23100000 20.40500000 4.76300000
O 2.87400000 18.27600000 4.89700000
O 4.68600000 18.90000000 6.91100000
O 4.02200000 21.01600000 6.80500000
C 7.71900000 17.65500000 4.68800000
C 4.87200000 15.29200000 5.37600000
C 4.11700000 15.50500000 0.62900000
C 7.90300000 14.25900000 1.31400000
C 8.73000000 17.83300000 -1.90000000
C 6.26200000 15.48900000 -3.41500000
C 3.47600000 19.61000000 -3.70900000
C 6.76000000 20.17600000 -5.27300000
C 7.02500000 23.84500000 -1.81900000
C 4.07900000 24.21900000 -3.83500000
C 4.03300000 26.27100000 0.79500000
C 1.68300000 23.18300000 0.51700000
C 2.51400000 24.10200000 5.13300000
C 6.00800000 23.51800000 4.41100000
C 4.38800000 20.00300000 7.42600000
C 2.00600000 19.17200000 4.84500000
H 6.16962115 14.65568490 -4.07979478
H 4.54536315 14.46555159 5.97197935
H 8.71312283 17.91279322 4.98827063
H 6.95948588 23.86738842 4.75378616
H 4.19976588 27.32783792 0.78148114
H 7.95701545 24.36347468 -1.73279554
H 4.45422248 20.07944528 8.49120923
H 1.96825662 24.76753525 5.76870984
H 0.98203193 18.86277020 4.87268262
H 3.76377082 24.82991892 -4.65494429
H 8.70336396 13.56598295 1.46906417
H 9.74377315 18.17268023 -1.94220589
H 7.25573994 20.18002978 -6.22122238
H 2.44911228 19.47509667 -3.97770561
H 0.74391515 22.67092139 0.48880153
H 3.08237176 15.62947874 0.38620494
end
basis
cr library ahlrichs_vtz
f library ahlrichs_vdz
n library ahlrichs_vdz
c library ahlrichs_vdz
o library ahlrichs_vdz
h library ahlrichs_vdz
end
dft
direct
xc b3lyp
print "information"
end
set geometry:actlist 1:64
task dft optimize
====================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
convergence iter energy DeltaE RMS-Dens Diis-err time
----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -12173.8522960751 -3.21D+04 2.26D-02 5.80D+01 43.7
Grid integrated density: 632.000730589235
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -12016.7646082068 1.57D+02 1.13D-02 1.72D+03 75.1
Grid integrated density: 632.000763579225
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -12126.0210063723 -1.09D+02 5.71D-03 6.20D+02 107.0
Grid integrated density: 632.000767075167
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -12153.4664582258 -2.74D+01 8.70D-03 2.63D+02 139.8
Grid integrated density: 632.000761692067
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -12170.5346824699 -1.71D+01 4.47D-03 8.51D+01 172.7
Grid integrated density: 632.000736748784
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -12175.4721315112 -4.94D+00 3.56D-03 2.48D+01 205.0
Grid integrated density: 632.000726726922
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -12177.2973142383 -1.83D+00 2.17D-03 5.86D+00 236.8
Grid integrated density: 632.000725354871
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -12177.3612609927 -6.39D-02 1.23D-03 5.93D+00 268.4
Grid integrated density: 632.000723862264
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 9 -12177.3646237781 -3.36D-03 8.14D-04 5.99D+00 300.7
Grid integrated density: 632.000719154408
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -12177.3088166840 5.58D-02 9.11D-03 6.75D+00 340.9
Grid integrated density: 632.000709090866
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -12165.5517606354 1.18D+01 1.59D-03 1.43D+02 380.5
Grid integrated density: 632.000709367218
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 12 -12167.9777969842 -2.43D+00 1.13D-03 9.66D+01 419.9
Grid integrated density: 632.000711136854
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 13 -12170.3060126876 -2.33D+00 7.45D-04 7.60D+01 459.6
Grid integrated density: 632.000711997621
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 14 -12171.6769849906 -1.37D+00 3.93D-04 6.54D+01 499.9
Grid integrated density: 632.000712358795
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 15 -12172.0755527653 -3.99D-01 3.29D-04 6.16D+01 540.6
Grid integrated density: 632.000712629240
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 16 -12172.4370651068 -3.62D-01 3.28D-04 5.82D+01 580.4
Grid integrated density: 632.000712792887
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 17 -12172.8721674975 -4.35D-01 4.15D-04 5.44D+01 621.4
Grid integrated density: 632.000713032789
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 18 -12173.3814633723 -5.09D-01 4.92D-04 4.99D+01 662.0
Grid integrated density: 632.000713966532
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 19 -12173.8531654767 -4.72D-01 3.67D-04 4.54D+01 701.6
Grid integrated density: 632.000712690950
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 20 -12173.9222160837 -6.91D-02 9.05D-03 4.56D+01 741.4
Grid integrated density: 632.000715326167
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 21 -12171.2154617033 2.71D+00 2.37D-03 1.11D+02 781.4
Grid integrated density: 632.000717325894
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 22 -12175.1442832953 -3.93D+00 1.41D-03 4.12D+01 820.8
Grid integrated density: 632.000715920188
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 23 -12176.6543001533 -1.51D+00 1.14D-03 2.01D+01 860.6
Grid integrated density: 632.000715606592
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 24 -12177.3815262957 -7.27D-01 5.73D-04 8.82D+00 900.3
Grid integrated density: 632.000714370179
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 25 -12177.5258368787 -1.44D-01 7.21D-04 6.79D+00 940.3
Grid integrated density: 632.000714584657
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 26 -12177.2523054193 2.74D-01 4.62D-04 1.13D+01 979.2
Grid integrated density: 632.000714994362
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 27 -12177.0116558493 2.41D-01 7.78D-04 1.48D+01 1019.0
Grid integrated density: 632.000715801477
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 28 -12176.3000521372 7.12D-01 8.03D-04 2.49D+01 1058.4
Grid integrated density: 632.000716447040
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 29 -12175.4943676593 8.06D-01 6.43D-04 3.52D+01 1098.5
Grid integrated density: 632.000716745786
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 30 -12174.7595229122 7.35D-01 5.60D-04 4.33D+01 1139.6
Grid integrated density: 632.000717517363
Requested integration accuracy: 0.10E-05
Calculation failed to converge
Total DFT energy = -12175.394034932382
One electron energy = -56577.666461615336
Coulomb energy25307.257820426723
Exchange-Corr. energy = -840.075324937708
Nuclear repulsion energy = 19935.089931193939
Numeric. integr. density = 632.000717517363
Total iterative time = 1167.0s
DFT Final Molecular Orbital Analysis
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