Benchmarks

Laptop: Time-dependent Hartree-Fock linear response calculation of one excited state of DAPI using the def2-SVP basis set takes 18 minutes on Intel Core i5 (2.3 GHz).

High Performance Computing Cluster: Hartree-Fock single point calculation of a TiO2 cluster (495 atoms) using the def2-SV(P) basis set takes 15 hours 4 minutes on 20 nodes with 32 cores per node (Intel Xeon Gold 6130).

High Performance Computing Cluster: Hartree-Fock single point calculation of C3free (834 atoms) using the def2-SVP basis set takes 71 minutes on 20 nodes with 32 cores per node (Intel Xeon Gold 6130).

! C3free molecule
! Hartree-Fock / def2-SVP
! 7626 contracted and 12366 primitive basis functions
! SCF energy: -15854.6363266637 a.u.

@jobs
task: scf
@end

@method settings
basis: def2-svp
@end

@molecule
charge: 0
multiplicity: 1
xyz:
O         62.65100        5.98800        0.31200
C         63.50300        5.12400        0.14600
C         63.10500        3.65400        0.27800
C         62.41500        3.22700       -1.03100
H         63.15500        2.94600       -1.74900
H         61.83900        4.04400       -1.41300
H         61.76900        2.39500       -0.83900
H         62.37700        3.57400        1.09300
O         64.25300        2.86100        0.52600
C         64.11600        1.43800        0.57400
C         64.16900        0.61300       -0.48500
H         64.36900        1.00200       -1.49600
C         63.94000       -0.70200       -0.34400
H         63.93400       -1.31900       -1.25800
C         63.58800       -1.23300        0.84600
C         63.19300       -2.53400        0.98100
C         62.03800       -2.75000        1.65700
C         61.19500       -1.75400        1.99000
H         61.25600       -0.68300        1.75400
C         60.12400       -2.30500        2.54600
H         59.22200       -1.74100        2.81700
C         60.31700       -3.63400        2.55800
C         59.39600       -4.50900        3.02000
C         58.33500       -4.04000        3.74700
C         58.48100       -3.04600        4.65000
H         59.47100       -2.60000        4.84900
C         57.46600       -2.64700        5.42700
H         57.65500       -1.86500        6.18200
C         56.25600       -3.21900        5.32500
O         55.22100       -2.93800        6.17100
C         55.59800       -2.87900        7.55900
C         54.60800       -3.62600        8.46500
C         55.04100       -3.63200        9.93800
C         54.04500       -4.40000       10.82600
C         54.32700       -4.29100       12.33600
C         53.31500       -5.06800       13.19400
H         52.30300       -4.62400       13.06400
H         53.26100       -6.11900       12.82900
C         53.66100       -5.08200       14.69000
C         52.62800       -5.88600       15.49700
C         52.96100       -5.96100       16.99500
C         51.93600       -6.80500       17.77000
C         52.25900       -6.90400       19.27000
C         51.25200       -7.78600       20.02700
C         51.57700       -7.89500       21.52500
C         50.59000       -8.80400       22.27700
C         50.92400       -8.91700       23.77400
C         49.95300       -9.84100       24.52700
C         50.28800       -9.95000       26.02300
C         49.32100      -10.87100       26.77700
H         48.27100      -10.50700       26.70900
H         49.58100      -10.93300       27.85800
H         49.34300      -11.90700       26.37200
H         51.32800      -10.33200       26.14400
H         50.26400       -8.93500       26.48400
H         48.91200       -9.46000       24.40900
H         49.97800      -10.85700       24.06800
H         51.96300       -9.30100       23.89100
H         50.90100       -7.90300       24.23400
H         49.55600       -8.40700       22.15700
H         50.60100       -9.81900       21.81900
H         52.61100       -8.29000       21.65100
H         51.56300       -6.87800       21.98000
H         50.22600       -7.37000       19.90000
H         51.24400       -8.80600       19.57700
H         53.28400       -7.32100       19.39800
H         52.26800       -5.88300       19.71500
H         50.92100       -6.36500       17.63900
H         51.90000       -7.83000       17.33400
H         52.99600       -4.93200       17.42100
H         53.97700       -6.40000       17.12700
H         52.56500       -6.91900       15.08500
H         51.62000       -5.42700       15.36600
H         54.67300       -5.52700       14.83300
H         53.70700       -4.03700       15.07400
H         54.33800       -3.21900       12.64100
H         55.34800       -4.68900       12.53800
H         53.00900       -4.04200       10.62400
H         54.06300       -5.47600       10.53300
H         56.04800       -4.10000       10.02800
H         55.15000       -2.58400       10.29100
H         53.60300       -3.15600        8.37200
H         54.49000       -4.68200        8.13900
H         56.62900       -3.26500        7.69500
H         55.62100       -1.81400        7.86600
C         56.08300       -4.17100        4.39900
H         55.10100       -4.65700        4.29100
C         57.09900       -4.57500        3.62600
H         56.88600       -5.35000        2.86900
C         59.50900       -5.84400        2.83000
C         58.81400       -6.74500        3.53800
H         58.09600       -6.59500        4.35600
C         59.22100       -7.93300        3.13800
H         58.87000       -8.86800        3.59600
C         60.14500       -7.72800        2.18800
C         60.82700       -8.73100        1.58300
C         60.43000      -10.01600        1.83200
C         59.12600      -10.36600        1.82500
H         58.34500       -9.64100        1.53400
C         58.73500      -11.61100        2.12800
H         57.66200      -11.85500        2.13100
C         59.62400      -12.56300        2.44000
O         59.13000      -13.78400        2.80700
C         59.87800      -14.50200        3.79600
C         58.98100      -15.57900        4.40900
C         59.59500      -16.17200        5.68400
C         58.68700      -17.21100        6.36000
C         59.26500      -17.68800        7.70100
C         58.39000      -18.74400        8.39300
H         57.35700      -18.34800        8.52300
H         58.31100      -19.64600        7.74200
C         58.96000      -19.14300        9.76200
C         58.14500      -20.24200       10.46100
C         58.74500      -20.61500       11.82600
C         57.96400      -21.72900       12.54000
C         58.59600      -22.09400       13.89200
C         57.84800      -23.22400       14.61900
C         58.50100      -23.56500       15.96700
C         57.80200      -24.71900       16.70100
C         58.47100      -25.02300       18.05100
C         57.82000      -26.20000       18.79300
C         58.50500      -26.48100       20.13900
C         57.86800      -27.65800       20.88800
H         56.79400      -27.46700       21.11000
H         58.37900      -27.84400       21.85900
H         57.92700      -28.59900       20.29700
H         59.58600      -26.69500       19.97100
H         58.45400      -25.57000       20.77900
H         56.74200      -25.97900       18.96500
H         57.86500      -27.11300       18.15500
H         59.55000      -25.24800       17.88300
H         58.42700      -24.11500       18.69400
H         56.73100      -24.46100       16.86700
H         57.82100      -25.63100       16.06200
H         59.57000      -23.83300       15.79800
H         58.49600      -22.65800       16.61500
H         56.78800      -22.92300       14.78500
H         57.83000      -24.13200       13.97400
H         59.65400      -22.40200       13.73000
H         58.62100      -21.19000       14.54300
H         56.91000      -21.40400       12.69700
H         57.93000      -22.63400       11.89000
H         58.77400      -19.70900       12.47600
H         59.80200      -20.94100       11.68500
H         58.10800      -21.14600        9.81100
H         57.09400      -19.89700       10.59800
H         60.01200      -19.48900        9.63700
H         58.99300      -18.24300       10.41700
H         60.28500      -18.10600        7.53500
H         59.38600      -16.81100        8.37900
H         57.67900      -16.76800        6.53100
H         58.54700      -18.08200        5.67900
H         60.57800      -16.63700        5.44200
H         59.79900      -15.34700        6.40600
H         57.99100      -15.13800        4.65900
H         58.79400      -16.38500        3.66400
H         60.77800      -14.96700        3.33900
H         60.20800      -13.80500        4.59700
C         60.92400      -12.22800        2.46000
H         61.69100      -12.96700        2.74700
C         61.31800      -10.98500        2.14800
H         62.39200      -10.75200        2.24800
C         61.90800       -8.51100        0.79600
C         62.55500       -9.48100        0.12800
H         62.33900      -10.55600        0.08100
C         63.57500       -8.91600       -0.50700
H         64.32600       -9.50000       -1.05600
C         63.51300       -7.59000       -0.28000
N         62.50600       -7.41400        0.49700
H         62.22300       -6.49200        0.85900
C         64.44300       -6.71000       -0.73200
C         65.41200       -7.19200       -1.56600
C         65.08300       -7.96200       -2.62500
H         64.02200       -8.14800       -2.87200
C         66.01300       -8.48100       -3.43800
H         65.67100       -9.09900       -4.28500
C         67.32000       -8.25100       -3.22600
O         68.33400       -8.78100       -3.98000
C         67.98900       -9.74800       -4.97800
C         69.25800      -10.38500       -5.54600
C         68.91500      -11.41100       -6.63400
C         70.12900      -12.19000       -7.16500
C         69.69200      -13.27500       -8.16300
C         70.82200      -14.23300       -8.57300
H         71.63600      -13.66500       -9.07800
H         71.26400      -14.69300       -7.65900
C         70.30300      -15.34300       -9.50200
C         71.35400      -16.41600       -9.82500
C         70.76200      -17.54800      -10.68100
C         71.74900      -18.69800      -10.93500
C         71.09700      -19.84700      -11.72300
C         72.03700      -21.04600      -11.92300
C         71.34100      -22.21300      -12.64400
C         72.25000      -23.44300      -12.79500
C         71.53700      -24.61200      -13.49300
C         72.43700      -25.85000      -13.63500
C         71.71600      -27.01900      -14.32500
C         72.61100      -28.25600      -14.46900
H         73.51600      -28.03700      -15.07800
H         72.07000      -29.09100      -14.96800
H         72.95500      -28.62900      -13.47900
H         70.80500      -27.29000      -13.74200
H         71.36700      -26.69800      -15.33400
H         73.34800      -25.58100      -14.21700
H         72.78300      -26.17300      -12.62600
H         70.62300      -24.88400      -12.91600
H         71.19500      -24.28600      -14.50200
H         73.16000      -23.16300      -13.37400
H         72.59700      -23.77100      -11.78800
H         70.42700      -22.50200      -12.07600
H         71.00200      -21.87600      -13.65100
H         72.93100      -20.72600      -12.50600
H         72.40600      -21.39400      -10.93100
H         70.18300      -20.18700      -11.18400
H         70.76100      -19.47000      -12.71700
H         72.63500      -18.31600      -11.49200
H         72.12100      -19.08600       -9.95900
H         70.41800      -17.13300      -11.65600
H         69.85800      -17.95500      -10.17000
H         71.75000      -16.84200       -8.87400
H         72.21500      -15.95200      -10.35700
H         69.42500      -15.83400       -9.02200
H         69.93400      -14.88800      -10.45100
H         68.86800      -13.87200       -7.70800
H         69.26800      -12.79000       -9.07200
H         70.84700      -11.49300       -7.65200
H         70.66600      -12.66300       -6.31200
H         68.17600      -12.13600       -6.22100
H         68.41000      -10.89400       -7.48300
H         69.92500       -9.60100       -5.96600
H         69.82100      -10.88400       -4.72600
H         67.35900      -10.54800       -4.53200
H         67.41600       -9.25900       -5.79400
C         67.65800       -7.47700       -2.18300
H         68.72600       -7.29000       -1.97400
C         66.72600       -6.95000       -1.37400
H         67.07200       -6.38200       -0.49300
C         64.46000       -5.39800       -0.37900
C         65.37400       -4.51100       -0.79800
H         66.24300       -4.64400       -1.45400
C         65.03900       -3.34100       -0.28300
H         65.62600       -2.42400       -0.42300
C         63.88800       -3.52800        0.37500
N         63.59300       -4.77100        0.32200
N         60.31500       -6.46800        2.05800
N         61.44500       -3.84000        1.98200
H         61.83400       -4.77700        1.80100
C         63.56600       -0.39600        1.90400
H         63.33700       -0.77800        2.91600
C         63.83500        0.90700        1.77100
H         63.79900        1.55800        2.66000
N         64.80900        5.30600       -0.20500
H         65.39500        4.47200       -0.34900
C         65.49100        6.50100       -0.43100
C         64.84700        7.74100       -0.27700
H         63.80400        7.74300        0.00700
C         65.54500        8.91900       -0.48900
H         65.05600        9.88100       -0.37600
C         66.88700        8.84700       -0.85000
H         67.48400        9.73600       -1.03200
N         67.50500        7.67500       -1.00100
C         66.87000        6.49900       -0.81400
C         67.68100        5.26300       -1.04700
N         67.01700        4.09500       -0.95400
C         67.61500        2.92600       -1.16500
H         66.98800        2.04400       -1.07200
C         68.96400        2.83800       -1.48800
H         69.43300        1.87400       -1.66000
C         69.70000        4.01000       -1.58400
H         70.75300        4.00000       -1.82300
C         69.07900        5.25100       -1.36700
N         69.78400        6.45000       -1.46000
H         69.16000        7.25700       -1.31700
C         71.12500        6.64200       -1.64900
O         71.95000        5.73500       -1.77400
C         71.56200        8.08100       -1.67200
C         72.94100        8.31700       -1.67500
H         73.58700        7.44900       -1.70100
C         73.44200        9.62000       -1.66800
C         74.90700        9.96100       -1.64300
N         75.74300        8.89600       -1.44900
C         77.13400        8.88500       -1.35200
C         77.89800       10.04300       -1.56900
H         77.38200       10.96000       -1.81100
C         79.28100        9.99200       -1.46900
H         79.88100       10.88000       -1.64200
C         79.87900        8.78000       -1.14300
H         80.95600        8.67800       -1.04700
N         79.16400        7.67800       -0.93100
C         77.82100        7.66900       -1.02800
C         77.15600        6.34900       -0.79400
N         75.82000        6.31000       -0.98400
C         75.11400        5.19000       -0.83300
H         74.04600        5.26200       -1.01900
C         75.72100        3.99200       -0.46900
H         75.13300        3.08800       -0.35500
C         77.09000        3.97700       -0.25200
H         77.60900        3.07300        0.03400
C         77.84200        5.15400       -0.40700
N         79.21800        5.16200       -0.17700
H         79.64700        6.08500       -0.32200
C         80.02700        4.12300        0.17800
O         79.70400        2.95300        0.34500
C         81.49900        4.51300        0.31300
C         82.21700        4.12600       -0.99300
H         82.09300        4.90700       -1.71300
H         81.79900        3.21800       -1.37400
H         83.26000        3.98400       -0.79800
H         81.93000        3.92500        1.13100
O         81.61100        5.90500        0.55900
C         82.91200        6.49700        0.60900
C         83.58000        7.00400       -0.44000
H         83.12300        7.02700       -1.44400
C         84.83500        7.45900       -0.30300
H         85.35400        7.80400       -1.21200
C         85.49200        7.36800        0.87200
C         86.81900        7.67300        0.99600
C         87.59700        6.75300        1.61800
C         87.16400        5.51000        1.90300
H         86.20200        5.03700        1.66300
C         88.18700        4.83600        2.41100
H         88.15600        3.76200        2.63400
C         89.24100        5.66800        2.44000
C         90.46800        5.29000        2.86300
C         90.60800        4.10600        3.53500
C         89.69100        3.69300        4.43800
H         88.81300        4.31600        4.68100
C         89.86900        2.58100        5.16200
H         89.11200        2.31800        5.92000
C         90.96800        1.82700        5.00500
O         91.26000        0.75400        5.79900
C         91.04600        0.98800        7.20300
C         92.20500        0.46600        8.06500
C         92.02000        0.77700        9.55700
C         93.20000        0.26200       10.40100
C         92.99300        0.38300       11.92200
C         94.18800       -0.14000       12.73500
H         94.30900       -1.23100       12.55400
H         95.11800        0.35600       12.37500
C         94.05500        0.09900       14.24600
C         95.28300       -0.42700       15.00800
C         95.20900       -0.16900       16.52100
C         96.46800       -0.66600       17.25100
C         96.42000       -0.40500       18.76400
C         97.70100       -0.86700       19.47800
C         97.66100       -0.59900       20.99100
C         98.95500       -1.02900       21.70000
C         98.91400       -0.75100       23.21200
C        100.21500       -1.16100       23.92300
C        100.16800       -0.88400       25.43400
C        101.46400       -1.29200       26.14700
H        101.67400       -2.37800       26.02600
H        101.40800       -1.08400       27.24000
H        102.34200       -0.73500       25.74900
H         99.98000        0.20100       25.60800
H         99.31100       -1.43400       25.88700
H        100.40400       -2.24600       23.75300
H        101.07200       -0.60900       23.47300
H         98.72800        0.33400       23.38200
H         98.05700       -1.30100       23.66400
H         99.12900       -2.11700       21.52800
H         99.82000       -0.49000       21.25000
H         97.48700        0.48700       21.16900
H         96.79600       -1.14100       21.43800
H         97.85300       -1.95600       19.29900
H         98.57900       -0.34200       19.03400
H         96.26900        0.68400       18.94500
H         95.54000       -0.92900       19.20300
H         96.59400       -1.75800       17.06800
H         97.36500       -0.16400       16.82000
H         94.31000       -0.67400       16.94100
H         95.08300        0.92300       16.70400
H         96.20100        0.05500       14.60000
H         95.38900       -1.52200       14.82600
H         93.93600        1.19000       14.44100
H         93.13500       -0.40200       14.62600
H         92.06600       -0.15900       12.22100
H         92.82900        1.45600       12.17500
H         93.40600       -0.80400       10.14700
H         94.11700        0.83000       10.11600
H         91.92200        1.87800        9.69900
H         91.06500        0.33000        9.90800
H         92.30000       -0.63400        7.92100
H         93.17100        0.90800        7.74000
H         90.86600        2.06600        7.39100
H         90.11800        0.46000        7.50400
C         91.86200        2.19600        4.07800
H         92.77200        1.59600        3.92600
C         91.68700        3.31200        3.35800
H         92.45000        3.55000        2.59600
C         91.56300        6.06700        2.68700
C         92.70400        5.88500        3.36600
H         92.94900        5.15300        4.14800
C         93.52100        6.85100        2.99400
H         94.51400        6.99500        3.44000
C         92.86200        7.58900        2.08900
C         93.37700        8.70900        1.52300
C         94.69200        8.99800        1.76100
C         95.64900        8.04700        1.69300
H         95.40700        7.02200        1.36100
C         96.92700        8.32000        1.98500
H         97.67600        7.51600        1.93800
C         97.31100        9.55100        2.34600
O         98.62200        9.72100        2.69700
C         98.88700       10.68300        3.72500
C        100.28000       10.42000        4.30100
C        100.50900       11.19000        5.60800
C        101.87500       10.89600        6.24500
C        102.02300       11.57500        7.61600
C        103.38900       11.31700        8.27100
H        103.56600       10.22000        8.34900
H        104.19600       11.73000        7.62400
C        103.47400       11.94800        9.66900
C        104.84600       11.76400       10.33500
C        104.89300       12.40800       11.73000
C        106.26200       12.25900       12.41200
C        106.28700       12.92800       13.79500
C        107.65200       12.81500       14.49200
C        107.64500       13.49000       15.87200
C        109.00800       13.43200       16.58000
C        108.96100       14.10200       17.96200
C        110.31900       14.09600       18.67900
C        110.24400       14.76900       20.05900
C        111.59600       14.77400       20.78400
H        111.97300       13.74100       20.95200
H        111.51900       15.26600       21.78000
H        112.36900       15.32300       20.20200
H        109.88500       15.81800       19.94400
H        109.49300       14.23900       20.68900
H        110.67100       13.04500       18.79800
H        111.07400       14.62100       18.05000
H        108.61200       15.15500       17.84700
H        108.20900       13.57900       18.59600
H        109.32500       12.36900       16.69200
H        109.77600       13.93400       15.94800
H        107.33900       14.55600       15.75700
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H        107.92600       11.74100       14.60500
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H        106.02000       14.00400       13.68600
H        105.50400       12.46700       14.44100
H        106.51200       11.17800       12.51600
H        107.05000       12.71300       11.76700
H        104.10800       11.95000       12.37400
H        104.64400       13.49100       11.64200
H        105.63500       12.21400        9.69000
H        105.07600       10.67700       10.41800
H        103.24400       13.03600        9.59700
H        102.69000       11.49600       10.31900
H        101.87100       12.67300        7.50200
H        101.21700       11.20900        8.29300
H        102.00100        9.79500        6.36500
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H        101.05600       10.69600        3.55200
H         98.82900       11.71400        3.31500
H         98.13300       10.58300        4.53600
C         96.37100       10.50600        2.42600
H         96.63100       11.52600        2.75500
C         95.09200       10.23700        2.12600
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C        103.44700       28.00000      -13.72500
C        104.06600       29.40000      -13.81700
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H         99.40500       27.27200      -12.73000
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H         90.61500       17.84300       -4.33100
H         91.56200       15.53700       -4.25800
H         90.39500       14.99700       -5.52400
C         88.79900       14.15100       -1.91700
H         88.10600       14.97100       -1.65800
C         88.82500       13.04500       -1.15700
H         88.17600       13.02000       -0.26400
C         88.63600       10.26400       -0.28300
C         87.40300       10.62800       -0.66300
H         87.07100       11.47600       -1.27500
C         86.56800        9.73000       -0.17100
H         85.47800        9.78300       -0.28900
C         87.31900        8.79900        0.43100
N         88.54200        9.17000        0.37200
N         91.68500        7.11000        1.95900
N         88.84300        6.77200        1.92100
H         89.45500        7.58600        1.76400
C         84.79900        6.88200        1.92300
H         85.26300        6.83000        2.92500
C         83.53400        6.46700        1.79400
H         83.00600        6.07000        2.67700
H         75.35600        7.95300       -1.30500
O         75.28000       11.12900       -1.76800
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H         68.04000       13.22000       -1.83000
C         67.92700       15.35000       -1.49200
H         66.85900       15.42500       -1.66800
C         68.67700       16.47400       -1.16600
H         68.22600       17.45800       -1.07300
N         69.98800       16.40600       -0.95000
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C         72.14300       15.33200       -0.80600
N         72.84500       14.19400       -0.99200
C         74.16800       14.14300       -0.83700
H         74.64000       13.18200       -1.01900
C         74.90000       15.26900       -0.47300
H         75.97700       15.21100       -0.35600
C         74.22900       16.46200       -0.26000
H         74.75100       17.36400        0.02600
C         72.83300       16.52500       -0.41800
N         72.13800       17.71200       -0.19300
H         71.12400       17.62200       -0.34000
C         72.63200       18.93400        0.16100
O         73.80600       19.23900        0.33100
C         71.55800       20.01300        0.29100
C         71.53800       20.82600       -1.01600
H         70.92600       20.32600       -1.73800
H         72.53400       20.91700       -1.39500
H         71.13900       21.80100       -0.82400
H         71.85000       20.68300        1.10800
O         70.29600       19.41500        0.53500
C         69.13300       20.24500        0.58000
C         68.29100       20.46600       -0.44300
H         68.43600       19.96300       -1.41400
C         67.27400       21.33400       -0.32300
H         66.65600       21.52000       -1.21600
C         67.09700       22.06000        0.80000
C         66.17300       23.06300        0.88700
C         66.61200       24.25200        1.36800
C         67.91900       24.52700        1.54200
H         68.79600       23.91000        1.30400
C         68.01500       25.79300        1.92300
H         68.97000       26.32400        2.03300
C         66.76900       26.28900        1.98500
C         66.50200       27.57600        2.30200
C         67.49400       28.35200        2.83800
C         68.37100       27.85600        3.73800
H         68.29400       26.81300        4.09100
C         69.28600       28.63400        4.33100
H         69.94400       28.18600        5.09500
C         69.36900       29.94200        4.03900
O         70.19700       30.80500        4.70000
C         70.19500       30.64100        6.13000
C         70.11600       31.98300        6.87100
C         70.03800       31.81500        8.39500
C         69.94100       33.17100        9.11800
C         70.04000       33.08000       10.65200
C         69.94000       34.44900       11.34300
H         70.80500       35.08000       11.04200
H         69.01900       34.96800       10.98900
C         69.90000       34.36300       12.87600
C         69.78200       35.75700       13.51400
C         69.69500       35.71300       15.04700
C         69.53500       37.11600       15.65500
C         69.43300       37.09200       17.18800
C         69.23000       38.49500       17.78200
C         69.11800       38.47400       19.31500
C         68.88100       39.87300       19.90700
C         68.76100       39.84700       21.44000
C         68.50300       41.24100       22.03600
C         68.38600       41.21000       23.56800
C         68.12900       42.59900       24.16700
H         68.95100       43.30900       23.92200
H         68.05100       42.55400       25.27700
H         67.18100       43.04000       23.78500
H         67.55900       40.52400       23.86500
H         69.32200       40.79000       24.00500
H         69.33000       41.92800       21.74300
H         67.56600       41.66100       21.60300
H         67.93200       39.16200       21.73300
H         69.69600       39.42600       21.87600
H         69.71800       40.54800       19.61300
H         67.95100       40.30600       19.47200
H         68.28300       37.80100       19.61500
H         70.05100       38.04300       19.74600
H         70.07900       39.15100       17.48200
H         68.30600       38.94700       17.35200
H         68.58400       36.43700       17.49000
H         70.35700       36.63800       17.61400
H         70.39900       37.75000       15.35200
H         68.62100       37.59600       15.23400
H         70.61200       35.23000       15.45700
H         68.83100       35.07700       15.35000
H         68.87600       36.26800       13.11200
H         70.65800       36.37600       13.21200
H         69.03400       33.73500       13.19000
H         70.82000       33.85700       13.24700
H         70.99300       32.58000       10.93900
H         69.21500       32.42900       11.02500
H         70.73700       33.85400        8.74300
H         68.97000       33.64900        8.84800
H         69.14900       31.19600        8.65700
H         70.92700       31.24900        8.74600
H         71.00400       32.59900        6.60700
H         69.22600       32.56400        6.54500
H         69.37100       29.96700        6.43900
H         71.13800       30.13400        6.42000
C         68.54000       30.43700        3.11200
H         68.58700       31.50500        2.85000
C         67.62100       29.66100        2.52300
H         66.98100       30.12500        1.75200
C         65.26900       28.11600        2.15300
C         64.89300       29.25500        2.75000
H         65.45000       29.90700        3.43600
C         63.62600       29.44200        2.44000
H         63.02900       30.26900        2.84700
C         63.26400       28.41800        1.65200
C         62.00300       28.24900        1.18200
C         61.10500       29.26100        1.38200
C         61.43600       30.55200        1.16500
H         62.41900       30.82300        0.73900
C         60.57500       31.54600        1.41700
H         60.88600       32.58800        1.24700
C         59.34500       31.29900        1.88600
O         58.56000       32.37800        2.18400
C         57.66500       32.22700        3.29300
C         57.22500       33.61400        3.76600
C         56.53200       33.55500        5.13300
C         56.13600       34.94100        5.66500
C         55.56700       34.86400        7.09000
C         55.14100       36.23300        7.64400
H         56.00200       36.93900        7.59600
H         54.33600       36.65900        7.00300
C         54.64700       36.12800        9.09400
C         54.15600       37.46700        9.66500
C         53.66800       37.32300       11.11600
C         53.14900       38.64300       11.70700
C         52.65100       38.46600       13.15000
C         52.10400       39.76600       13.76000
C         51.61700       39.55800       15.20200
C         51.02500       40.83000       15.82900
C         50.56100       40.59100       17.27400
C         49.92800       41.83400       17.91600
C         49.47600       41.56900       19.36100
C         48.83600       42.80100       20.01200
H         49.54600       43.65700       20.05000
H         48.51700       42.58700       21.05600
H         47.93500       43.13700       19.45200
H         48.74800       40.72500       19.37600
H         50.35200       41.24700       19.97000
H         50.66200       42.67200       17.90500
H         49.05300       42.16200       17.30800
H         49.82500       39.75400       17.28900
H         51.43200       40.26500       17.88800
H         51.78700       41.64400       15.81200
H         50.16400       41.18000       15.21400
H         50.84700       38.75200       15.21600
H         52.46700       39.20100       15.82800
H         52.89800       40.54800       13.74500
H         51.26400       40.14500       13.13400
H         51.85300       37.68900       13.16900
H         53.48500       38.08400       13.78300
H         53.96000       39.40600       11.68400
H         52.31900       39.03300       11.07400
H         54.50100       36.93700       11.74800
H         52.85700       36.56000       11.15600
H         53.32700       37.85900        9.03100
H         54.98000       38.21500        9.62200
H         53.82200       35.38100        9.14900
H         55.47400       35.74200        9.73200
H         54.69100       34.17500        7.10000
H         56.33300       34.41800        7.76600
H         57.02800       35.60900        5.66100
H         55.38400       35.40100        4.98300
H         55.62600       32.91000        5.06300
H         57.21600       33.06800        5.86600
H         58.11500       34.27800        3.84300
H         56.54700       34.07300        3.01200
H         56.78000       31.62400        2.99800
H         58.18500       31.70700        4.12700
C         59.00300       30.02100        2.11400
H         58.01500       29.76900        2.53500
C         59.86200       29.02400        1.85400
H         59.54900       28.00000        2.12600
C         61.59400       27.10600        0.58100
C         60.37300       26.94200        0.04300
H         59.54100       27.65400       -0.02300
C         60.30600       25.70100       -0.42400
H         59.38200       25.27200       -0.83300
C         61.50900       25.12700       -0.23000
N         62.22600       26.00800        0.36900
H         63.19900       25.84300        0.66600
C         61.77800       23.83100       -0.53400
C         60.80800       23.12500       -1.19100
C         60.20000       23.64600       -2.27800
H         60.53200       24.61500       -2.69300
C         59.21900       22.99700       -2.92000
H         58.77000       23.48100       -3.80200
C         58.80200       21.79100       -2.49900
O         57.77700       21.08100       -3.06700
C         57.01100       21.72200       -4.09400
C         55.78600       20.87200       -4.43700
C         54.96000       21.52800       -5.55100
C         53.64200       20.80200       -5.86300
C         52.81900       21.57900       -6.90300
C         51.39800       21.03000       -7.10700
H         51.44700       19.98100       -7.48000
H         50.87000       21.00300       -6.12700
C         50.60100       21.90000       -8.09300
C         49.12600       21.48700       -8.22200
C         48.35100       22.44000       -9.14800
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C         46.09500       23.15200      -10.08700
C         44.57600       22.91400      -10.11100
C         43.83500       23.99100      -10.92000
C         42.31000       23.80200      -10.90100
C         41.57700       24.89900      -11.69000
C         40.05000       24.72300      -11.66400
C         39.32200       25.82700      -12.44600
C         37.79800       25.65400      -12.42200
H         37.48900       24.68700      -12.87700
H         37.29000       26.46500      -12.99100
H         37.40000       25.67800      -11.38400
H         39.58500       26.82200      -12.01800
H         39.67500       25.83000      -13.50300
H         39.78500       23.72900      -12.09200
H         39.69600       24.72300      -10.60700
H         41.84000       25.89600      -11.26800
H         41.93100       24.89300      -12.74700
H         42.05400       22.80400      -11.32700
H         41.95000       23.80500       -9.84600
H         44.08300       24.99600      -10.50700
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H         44.36400       21.91000      -10.54400
H         44.18800       22.90500       -9.06700
H         46.29600       24.17800       -9.70100
H         46.49100       23.11900      -11.12800
H         46.69500       21.10500       -9.62800
H         46.42100       22.13600       -8.19000
H         48.78800       22.39700      -10.17200
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H         48.65300       21.48800       -7.21300
H         49.05900       20.44600       -8.61200
H         50.64700       22.96200       -7.75700
H         51.08500       21.86100       -9.09600
H         52.74600       22.64400       -6.58200
H         53.36100       21.57900       -7.87700
H         53.85200       19.77300       -6.23500
H         53.05000       20.69200       -4.92600
H         54.73000       22.57800       -5.25400
H         55.57500       21.58900       -6.47900
H         56.10200       19.85400       -4.75200
H         55.15600       20.74800       -3.52700
H         56.66700       22.71900       -3.74600
H         57.63900       21.85900       -5.00100
C         59.40700       21.25700       -1.42600
H         59.06900       20.27800       -1.04600
C         60.39600       21.90500       -0.78900
H         60.80300       21.44600        0.12900
C         62.94100       23.21400       -0.20300
C         63.22700       21.93300       -0.47900
H         62.62500       21.16500       -0.98100
C         64.45300       21.70900       -0.04300
H         64.95000       20.73200       -0.09800
C         64.91400       22.87800        0.41900
N         63.97400       23.74100        0.33700
N         64.26200       27.63000        1.53400
N         65.98600       25.34600        1.60700
H         64.96600       25.45300        1.50500
C         67.93400       21.80700        1.82800
H         67.81000       22.33100        2.79400
C         68.92200       20.91200        1.72200
H         69.58700       20.74100        2.58400
H         71.65500       12.97000       -1.31300
O         68.94400       11.31500       -1.78100
C         70.68400        9.16600       -1.68000
H         69.60900        9.04100       -1.70900
@end