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rubredoxin_gga.inp
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&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT rubredoxin_GGA
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
CHARGE 0
LSD
MULTIPLICITY 6
POTENTIAL_FILE_NAME POTENTIAL
! WFN_RESTART_FILE_NAME restart_gga.wfn
&MGRID
CUTOFF 300
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-15
METHOD GAPW
&END QS
&SCF
EPS_SCF 6.0E-8
MAX_SCF 60
SCF_GUESS RESTART
&OT
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 6.0E-8
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART
FILENAME =restart_gga.wfn
&END RESTART
&END PRINT
&END SCF
&XC
@IF 1
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
@ENDIF
@IF 0
&XC_FUNCTIONAL
&BECKE88
SCALE_X 0.72
&END BECKE88
&LYP
SCALE_C 0.81
&END LYP
&VWN
FUNCTIONAL_TYPE VWN5
SCALE_C 0.19
&END VWN
&XALPHA
SCALE_X 0.08
&END XALPHA
&END XC_FUNCTIONAL
&HF
FRACTION 0.20
TREAT_LSD_IN_CORE TRUE
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 6.0
POTENTIAL_TYPE TRUNCATED
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
EPS_STORAGE_SCALING 0.1
MAX_MEMORY 13000
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-8
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&END HF
@ENDIF
&END XC
&END DFT
&SUBSYS
&CELL
ABC 31.136 28.095 30.502
&END CELL
&COORD
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H 22.19500 18.93100 18.42100
C 21.58300 16.90200 18.73900
H 20.59500 17.04600 18.30200
H 21.91900 15.90300 18.46400
C 21.49500 16.96800 20.26500
O 21.63800 18.05800 20.85500
O 21.31200 15.93400 20.93300
C 24.00300 17.78000 18.56800
O 24.39600 16.74500 19.12100
N 24.86500 18.77300 18.25100
C 24.52300 20.04200 17.62300
H 23.78400 20.58400 18.21300
H 24.13900 19.87200 16.61700
C 25.81000 20.85300 17.53700
H 25.82200 21.59600 18.33500
H 25.89400 21.34000 16.56500
C 26.94900 19.85400 17.74500
H 27.67500 20.26500 18.44600
H 27.43700 19.62800 16.79800
C 26.31100 18.58100 18.30400
H 26.57500 17.74000 17.66300
C 26.84600 18.27800 19.69900
O 27.81000 17.53100 19.83300
N 26.20500 18.80400 20.74200
H 25.31500 19.23300 20.53100
C 26.65500 18.57400 22.12500
H 27.72500 18.77800 22.17700
C 25.93800 19.50300 23.11100
H 24.86100 19.37100 23.00200
H 26.18300 19.16900 24.11900
C 26.35400 20.98200 23.00000
O 27.37500 21.32900 22.38200
O 25.70600 21.82800 23.66400
C 26.45900 17.12000 22.57600
O 27.07600 16.67800 23.54400
N 25.62900 16.36300 21.86300
H 25.14700 16.80000 21.08900
C 25.42700 14.93200 22.05200
H 25.97400 14.61100 22.93900
C 23.94400 14.69800 22.31200
H 23.38900 15.01900 21.43100
H 23.76700 13.63300 22.46100
C 23.53400 15.43200 23.58300
O 24.00500 15.12400 24.66500
N 22.64000 16.39200 23.50900
H 22.28900 16.78700 24.37000
H 22.23200 16.51300 22.59300
C 25.99800 14.10600 20.89200
O 25.63300 12.94100 20.72000
N 26.88900 14.69600 20.09400
H 27.10100 15.67000 20.25800
C 27.69400 13.98700 19.10700
H 28.62100 14.53700 18.94400
H 27.94100 13.00100 19.50000
C 27.00000 13.79900 17.76200
O 27.44500 12.97600 16.96200
N 25.89400 14.50200 17.51000
H 25.56400 15.15600 18.20600
C 25.14100 14.44200 16.25900
H 25.46300 13.57300 15.68500
C 23.63800 14.31200 16.49800
H 23.28500 15.18300 17.04900
C 22.91900 14.23500 15.14700
H 23.07400 15.14700 14.57100
H 23.29600 13.38900 14.57200
H 21.84700 14.12300 15.30800
C 23.35800 13.03200 17.29400
H 23.84800 13.07500 18.26700
H 22.28500 12.92700 17.45400
H 23.73000 12.16600 16.74700
C 25.45800 15.69100 15.46800
O 25.01600 16.79100 15.78900
N 26.28800 15.52600 14.45000
H 26.40600 14.58100 14.11300
C 26.79900 16.69200 13.74700
H 27.07500 17.43300 14.49700
C 28.04900 16.32600 12.93600
H 27.83700 15.46000 12.30900
H 28.30700 17.17000 12.29500
C 29.25700 16.03300 13.80000
O 29.20100 15.92000 15.01000
N 30.39700 15.86200 13.17900
H 31.16000 15.65800 13.80800
H 30.49700 15.96000 12.17900
C 25.70800 17.28800 12.85100
O 24.86300 16.54800 12.33700
N 25.79200 18.59900 12.55900
C 26.71000 19.56000 13.14500
H 27.73400 19.32300 12.85600
H 26.62200 19.57200 14.23200
C 26.31400 20.92000 12.58500
H 27.19400 21.53000 12.38100
H 25.65100 21.41900 13.29100
C 25.55600 20.60500 11.29800
H 26.25100 20.61300 10.45700
H 24.75700 21.32700 11.13200
C 25.01200 19.18900 11.48700
H 23.97100 19.23100 11.80700
C 25.16300 18.36800 10.19600
O 26.25900 17.89100 9.86200
N 24.06700 18.19300 9.47300
H 23.20800 18.58300 9.83600
C 23.96100 17.39600 8.25800
H 23.20400 17.85200 7.62000
H 24.91800 17.42900 7.73700
C 23.59300 15.92100 8.49200
O 23.51100 15.14900 7.54600
N 23.39900 15.49000 9.74400
H 23.40200 16.16300 10.49700
C 23.00500 14.10500 10.03400
H 23.52800 13.44400 9.34300
C 23.38500 13.67500 11.45800
H 22.82100 14.26300 12.18200
C 23.17200 12.18500 11.66200
H 23.73500 11.63900 10.90600
H 23.53500 11.90000 12.64900
H 22.11100 11.94800 11.57500
O 24.75400 13.83700 11.70200
H 24.92100 14.77100 11.55600
C 21.49800 13.94100 9.82700
O 20.69300 14.56300 10.51800
N 21.09800 13.11500 8.87000
H 21.78900 12.56400 8.38000
C 19.74900 12.62800 8.65800
H 19.10500 13.49200 8.49200
C 19.77800 11.72900 7.40500
H 20.46300 12.16400 6.67800
H 20.18800 10.76100 7.69500
C 18.43300 11.51600 6.69800
O 17.44000 12.21300 7.03000
O 18.33900 10.65900 5.80800
C 19.30200 11.84100 9.90200
O 20.08300 11.10300 10.50300
N 18.03900 11.94900 10.30100
H 17.39800 12.51400 9.76200
C 17.53900 11.33900 11.53200
H 18.05900 11.79300 12.37500
C 16.04700 11.63800 11.65300
H 15.88300 12.70500 11.50600
H 15.51100 11.10600 10.86700
C 15.48200 11.24600 12.99800
C 15.68900 12.09200 14.09900
H 16.23800 13.01400 13.98000
C 15.20700 11.73000 15.36500
H 15.38100 12.38200 16.20800
C 14.50100 10.52800 15.52900
H 14.12100 10.26500 16.50500
C 14.27800 9.68300 14.42700
H 13.70900 8.77400 14.55600
C 14.78400 10.03400 13.16200
H 14.62800 9.38100 12.31600
C 17.78200 9.82500 11.57900
O 18.11100 9.25000 12.61800
N 17.66400 9.14600 10.43500
H 17.32900 9.67900 9.64500
C 17.89600 7.71000 10.30600
H 17.22200 7.22300 11.01100
C 17.50400 7.21700 8.90400
H 17.25100 6.16400 9.02700
H 16.60000 7.71500 8.55200
C 18.58900 7.34000 7.81800
H 18.69700 8.37300 7.48800
H 19.55300 7.01000 8.20600
C 18.18800 6.44000 6.64100
H 17.69600 5.53700 7.00200
H 17.49300 6.98300 6.00100
C 19.39800 6.00500 5.82600
H 19.06300 5.47900 4.93200
H 19.94600 6.89600 5.52000
N 20.28500 5.13200 6.61500
H 19.85200 4.27800 6.93400
H 21.10200 4.89800 6.06900
H 20.69400 5.67400 7.36400
C 19.33200 7.29800 10.65000
O 19.57400 6.14900 11.02700
N 20.28700 8.20000 10.47200
H 20.05500 9.11400 10.11100
C 21.69700 7.94300 10.72400
H 21.87800 6.87000 10.67800
C 22.55000 8.58800 9.63800
H 22.35400 9.66000 9.62200
H 23.60000 8.45600 9.90000
C 22.25100 7.92900 8.27500
O 21.97900 6.67100 8.27100
O 22.17300 8.60300 7.25900
C 22.13700 8.35500 12.11800
O 23.19900 7.90900 12.53900
N 21.30000 9.06700 12.87700
H 20.40400 9.33600 12.49500
C 21.56400 9.28200 14.29800
H 22.49700 9.84000 14.37500
C 20.43400 10.08900 14.96000
H 19.48900 9.57000 14.79700
C 20.67000 10.17600 16.47800
H 20.68100 9.18200 16.92400
H 21.62200 10.66800 16.68000
H 19.86500 10.71800 16.97400
C 20.35300 11.48700 14.32200
H 21.29800 12.00900 14.47200
H 20.19300 11.38900 13.24800
C 19.19600 12.31300 14.88900
H 19.34600 12.51700 15.94900
H 19.13200 13.26400 14.36100
H 18.26900 11.75400 14.75800
C 21.69400 7.91100 14.97300
O 20.80000 7.08500 14.76400
N 22.75400 7.66900 15.77700
C 23.88800 8.54000 16.03500
H 23.60700 9.31000 16.75400
H 24.27200 8.99000 15.12000
C 24.94900 7.63100 16.64900
H 25.64800 8.17300 17.28600
H 25.47100 7.10700 15.84900
C 24.10500 6.64300 17.44700
H 23.79400 7.10600 18.38400
H 24.63000 5.70600 17.63500
C 22.89400 6.43700 16.53900
H 23.09800 5.63000 15.83500
C 21.63700 6.11800 17.34200
O 21.00500 7.00000 17.92400
N 21.23500 4.85500 17.33800
H 21.81700 4.17000 16.87800
C 19.89300 4.48900 17.81800
H 19.19200 5.23900 17.45300
C 19.48300 3.13800 17.23500
H 20.33900 2.46600 17.30200
H 18.70100 2.70700 17.86000
C 18.96400 3.19200 15.78400
O 18.56800 4.33300 15.31600
O 18.94300 2.16600 15.12100
C 19.73300 4.53000 19.35500
O 18.62400 4.37000 19.86000
N 20.80200 4.79500 20.10300
H 21.68300 5.02000 19.66300
C 20.77200 5.07500 21.53800
H 19.87600 4.61400 21.95400
C 21.99200 4.43200 22.22200
H 21.86500 4.56800 23.29600
H 21.97200 3.36200 22.01500
C 23.34900 5.01100 21.79900
O 23.44000 5.58200 20.70100
O 24.31700 4.90700 22.61400
C 20.67100 6.57000 21.88200
O 20.54900 6.91700 23.05500
N 20.67000 7.46600 20.89200
H 20.76100 7.14400 19.93900
C 20.39800 8.87700 21.11700
H 21.09700 9.25200 21.86500
C 20.62700 9.62000 19.80500
H 21.65100 9.44800 19.47500
H 19.95400 9.18100 19.06900
C 20.36000 11.08700 19.80500
C 21.25600 12.06800 20.06600
H 22.28500 11.89500 20.34400
N 20.64000 13.29100 19.89000
H 21.04600 14.19400 20.09300
C 19.32400 13.16100 19.49500
C 18.32500 14.08000 19.16900
H 18.53800 15.13900 19.20900
C 17.05000 13.60100 18.80500
H 16.25900 14.29400 18.55900
C 16.80600 12.21500 18.77700
H 15.82700 11.84600 18.50900
C 17.82300 11.30400 19.10800
H 17.64400 10.23900 19.11000
C 19.11500 11.75500 19.46700
C 18.96700 9.08100 21.63300
O 18.01300 8.40400 21.21800
N 18.81500 10.06600 22.51200
H 19.62700 10.61200 22.76200
C 17.53300 10.46000 23.08800
H 16.73500 9.90200 22.59900
C 17.46000 10.14500 24.59400
H 16.46900 10.43600 24.94300
C 17.62000 8.63700 24.82800
H 16.91200 8.08800 24.20900
H 18.63000 8.31900 24.56900
H 17.43700 8.40200 25.87700
C 18.49500 10.90900 25.43300
H 18.39800 11.98100 25.26600
H 18.32500 10.71000 26.49100
H 19.50600 10.60100 25.16300
C 17.25400 11.92700 22.81800
O 18.15600 12.72700 22.57000
N 15.98700 12.29400 22.90100
H 15.31100 11.57500 23.11900
C 15.54800 13.66900 22.83100
H 15.72600 14.03300 21.81900
C 14.06200 13.67700 23.12800
H 13.51900 13.08200 22.39300
H 13.89000 13.24700 24.11500
S 13.43300 15.36000 23.13400
C 16.29800 14.52100 23.86600
O 16.21900 14.23100 25.06100
N 17.00800 15.58800 23.45300
C 17.17000 16.02900 22.08400
H 16.20000 16.25600 21.64100
H 17.67400 15.25100 21.51100
C 18.02900 17.28800 22.12300
H 17.41200 18.15700 21.89500
H 18.85000 17.20800 21.41100
C 18.55500 17.40500 23.55300
H 18.36900 18.41200 23.92500
H 19.62100 17.17800 23.59300
C 17.78800 16.37900 24.38600
H 18.49200 15.71900 24.89300
C 16.95000 17.07400 25.45800
O 17.48000 17.35000 26.53000
N 15.66500 17.34300 25.19100
H 15.27100 17.00200 24.32600
C 14.80800 18.07400 26.11900
H 15.43500 18.69700 26.75600
C 13.85000 19.00100 25.35200
H 13.21000 18.39800 24.70800
H 13.21000 19.49000 26.08700
C 14.54400 20.07600 24.48700
H 14.99900 19.58600 23.62600
C 13.51400 21.09000 23.97200
H 13.00800 21.57400 24.80800
H 14.01100 21.84500 23.36500
H 12.76500 20.58200 23.36300
C 15.64800 20.85200 25.21800
H 16.46000 20.17600 25.48400
H 16.06000 21.61800 24.56200
H 15.25800 21.31500 26.12500
C 14.05700 17.15900 27.08800
O 13.94300 17.52100 28.25700
N 13.59100 15.98000 26.65400
H 13.76300 15.71600 25.69500
C 12.80000 15.09700 27.52600
H 12.79100 15.52400 28.52900
C 11.33800 15.05300 27.08000
H 10.75200 14.62200 27.89200
H 10.97800 16.05600 26.85100
S 11.14200 13.97300 25.65200
C 13.34600 13.68200 27.74000
O 12.84200 12.98600 28.61700
N 14.37700 13.25800 27.00200
H 14.77200 13.85100 26.28700
C 15.09700 12.02500 27.30200
H 16.12300 12.11400 26.94500
H 15.13200 11.89800 28.38400
C 14.47500 10.75900 26.71400
O 14.97700 9.66700 26.98400
N 13.39600 10.85000 25.92600
H 12.99600 11.75900 25.74500
C 12.82900 9.65500 25.28200
H 12.92700 8.83000 25.98800
C 11.33200 9.78100 24.95500
H 10.99400 8.79500 24.63300
C 10.52900 10.13400 26.21100
H 10.75300 9.42100 27.00500
H 10.79000 11.13300 26.55900
H 9.46100 10.10000 25.99800
C 11.04400 10.75800 23.81100
H 11.58600 10.46500 22.91200
H 9.97900 10.75100 23.57900
H 11.35100 11.76700 24.08500
C 13.61700 9.26700 24.03600
O 14.30200 10.08100 23.41800
N 13.48600 8.00900 23.63300
H 12.87000 7.42300 24.17800
C 14.20300 7.47700 22.48100
H 15.23200 7.83400 22.53100
H 14.21800 6.38800 22.52900
C 13.62700 7.90900 21.12800
O 12.54600 8.48400 21.02200
N 14.34200 7.55500 20.05700
H 15.18800 7.03100 20.23000
C 14.00500 7.85000 18.66700
H 13.97600 8.93400 18.54900
C 15.05700 7.26300 17.71900
H 15.18700 6.20300 17.93400
H 14.68300 7.35200 16.69900
C 16.40500 7.98200 17.81600
H 16.26800 9.03600 17.57800
H 16.79200 7.89000 18.83100
C 17.41500 7.36200 16.84800
H 18.42500 7.61600 17.17000
H 17.30800 6.27800 16.85600
C 17.19500 7.89200 15.43500
H 16.14400 7.79400 15.16300
H 17.44600 8.95200 15.41100
N 18.03600 7.16200 14.47500
H 19.01100 7.21100 14.73200
H 17.84000 6.17100 14.48700
H 17.95000 7.58500 13.56200
C 12.64800 7.30500 18.25100
O 12.01400 7.88300 17.37500
N 12.18400 6.20800 18.83300
H 12.70700 5.74700 19.56300
C 10.91300 5.58600 18.46200
H 10.92700 5.49000 17.37600
C 10.82100 4.16800 19.04300
H 9.92300 3.71500 18.62400
H 11.67400 3.59700 18.67500
C 10.75300 4.08400 20.55500
O 10.73200 5.08800 21.24800
O 10.64600 2.86200 21.00600
C 9.66700 6.43700 18.78500
O 8.60800 6.22700 18.17200
N 9.79900 7.48400 19.60100
H 10.70200 7.65700 20.01900
C 8.74300 8.46400 19.85400
H 7.77900 7.99600 19.65800
C 8.74900 8.92400 21.31400
H 9.63800 9.52800 21.49300
H 7.87200 9.55300 21.46800
C 8.70100 7.76300 22.31500
H 9.63400 7.20300 22.24500
H 8.63800 8.17900 23.32100
C 7.50800 6.82900 22.08400
O 6.36300 7.24200 22.01100
N 7.72700 5.54000 21.95200
H 6.93500 4.92700 21.82000
H 8.68700 5.22800 21.97200
C 8.85500 9.68200 18.93900
O 8.09600 10.62800 19.06100
N 9.79200 9.68400 17.99200
H 10.41700 8.89700 17.89800
C 9.84500 10.73100 16.99300
H 9.40900 11.63700 17.41200
C 11.28300 11.03700 16.58500
H 11.80400 10.10500 16.36400
H 11.26000 11.61600 15.66200
C 12.05400 11.83700 17.61000
C 12.38000 11.27800 18.86000
H 12.06400 10.28000 19.12400
C 13.11800 12.02300 19.79000
H 13.35500 11.58200 20.74700
C 13.53200 13.33000 19.47600
H 14.09200 13.90500 20.19800
C 13.19900 13.89400 18.23200
H 13.49900 14.90200 17.98500
C 12.45700 13.15000 17.30400
H 12.19300 13.59700 16.35700
C 9.03500 10.32800 15.77500
O 8.82600 9.14000 15.47700
N 8.61100 11.34100 15.04600
H 8.74500 12.27100 15.41700
C 7.92500 11.22400 13.78200
H 8.14400 10.24800 13.34700
C 6.41700 11.35900 13.99900
H 6.20600 12.25100 14.58900
H 5.93200 11.45100 13.02700
C 5.88200 10.11400 14.70400
H 6.18000 9.24600 14.11600
H 6.33000 10.00400 15.69100
C 4.36600 10.07300 14.83400
O 3.72900 11.17800 14.74600
O 3.88200 8.95600 14.93900
C 8.42300 12.27800 12.81500
O 8.74700 13.40700 13.18000
N 8.46800 11.87800 11.54600
H 8.23100 10.92600 11.30600
C 8.83600 12.77900 10.47200
H 9.83500 13.17400 10.65900
C 8.83700 11.96800 9.17500
H 9.36500 11.03700 9.38100
H 7.80200 11.74000 8.91800
C 9.50300 12.67500 7.98300
H 8.93200 13.57700 7.76300
H 10.49900 12.99000 8.29400
C 9.54900 11.68400 6.79800
O 9.40400 10.53300 6.90200
O 9.65600 12.21900 5.57000
C 7.82600 13.91700 10.38700
O 6.61400 13.67400 10.45300
N 8.33300 15.13500 10.23300
H 9.33800 15.22300 10.17300
C 7.58600 16.30800 9.80800
H 6.58100 16.26300 10.22800
C 8.28900 17.60000 10.27800
H 9.26500 17.67600 9.79800
C 7.46800 18.83700 9.89900
H 6.45900 18.75600 10.30300
H 7.94400 19.73900 10.28400
H 7.40000 18.91600 8.81400
C 8.51400 17.63300 11.79900
H 9.05900 16.74700 12.12700
H 9.10400 18.51200 12.06000
H 7.55600 17.67100 12.31700
C 7.51000 16.27500 8.28300
O 8.51000 16.51800 7.60900
N 6.34000 15.92900 7.73700
H 5.56800 15.62900 8.31500
C 6.07300 16.10200 6.30300
H 6.98500 15.85000 5.76200
C 4.95500 15.13400 5.87900
H 4.30900 14.86300 6.71400
H 4.34600 15.65700 5.14100
C 5.55500 13.88100 5.20500
H 4.93200 13.63400 4.34500
H 6.51900 14.15400 4.77500
C 5.73600 12.61800 6.08600
O 5.20700 12.49400 7.21000
O 6.41700 11.67300 5.57600
C 5.80400 17.55500 5.85000
O 5.16500 18.27800 6.68600
O 6.24200 17.93200 4.75600
Fe 11.28300 15.15600 23.72600
Na 29.92600 9.35300 9.00600
Na 8.10000 10.42700 4.71000
Na 6.28300 22.12000 27.13600
Na 27.77700 27.91100 12.95100
Na 26.41900 25.86700 24.40100
Na 13.01500 25.31900 24.39000
Na 11.63400 11.39700 4.23400
Na 30.99500 10.64400 14.19700
Na 0.73800 9.92400 19.50000
O 22.95300 19.20600 4.64100
H 23.57400 18.66600 5.13000
H 23.04600 20.08000 5.02000
O 16.64000 14.08900 8.79200
H 15.82900 14.59100 8.71000
H 16.60300 13.45300 8.07800
O 7.00300 9.31800 10.79400
H 6.56600 8.66700 11.34300
H 7.46600 8.80300 10.13400
O 20.43500 14.53400 23.00200
H 20.78700 15.09100 22.30800
H 19.66900 14.11600 22.60900
O 22.33700 25.04800 1.37000
H 22.29800 24.42700 0.64200
H 21.48800 24.96000 1.80500
O 19.50800 21.89900 3.34300
H 19.98700 21.23000 3.83400
H 19.35900 22.60000 3.97700
O 17.34600 25.01800 9.17700
H 17.11000 25.75900 9.73400
H 18.16600 25.28200 8.76100
O 23.20900 27.52500 23.34800
H 23.32300 27.51400 22.39800
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