Aa slideshare mark 45 g aussian z matrix after bajue

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Aa slideshare mark 45 g aussian z matrix after bajue

  1. 1. Aa slideshare MARK 45 GAMESS Z MATRIX AFTER BAJUE ! File created by the GAMESS Input Deck Generator Plugin for Avogadro $BASIS GBASIS=STO NGAUSS=3 $END $CONTRL SCFTYP=ROHF RUNTYP=ENERGY MULT=2 $END $DATA Title C1 C 6.0 -6.33290 0.18750 1.50950 C 6.0 -5.38240 -0.77170 1.50780 C 6.0 -4.10710 -0.12540 1.50660 C 6.0 -4.27340 1.20300 1.50740 C 6.0 -5.70190 1.57030 1.50940 H 1.0 -7.39840 0.01230 1.51070 H 1.0 -5.54230 -1.83810 1.50750 H 1.0 -5.98310 2.12800 2.40710 H 1.0 -5.98530 2.12890 0.61290 C 6.0 -0.29250 2.45860 1.50370 C 6.0 -1.26130 3.47620 1.50510 C 6.0 -2.62500 3.16890 1.50640 C 6.0 -2.98440 1.83570 1.50620 C 6.0 -2.01050 0.81100 1.50480 C 6.0 -0.66010 1.11230 1.50350 H 1.0 -0.93750 4.51340 1.50520 H 1.0 -3.37200 3.95470 1.50750 H 1.0 0.09720 0.33710 1.50240 C 6.0 -2.67760 -0.54930 1.50480 H 1.0 -2.42060 -1.11210 2.40650 H 1.0 -2.42250 -1.11120 0.60190 $END

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