$TITLEI Calculo CI de singletos da molecula /tmp/mopac/angelo/complexo para espectro apenas $END $CONTRL SCFTYP=RHF RUNTYP=CI ENTTYP=COORD UNITS=ANGS ONAME=/tmp/mopac/angelo/complexo_lixo IPRINT=0 NEL= 284 MULT=1 ITMAX=50 SCFTOL=0.000001 APX=INDO/1 INTTYP=1 INTFA(1)= 1.0 1.267 0.585 1.0 1.0 1.0 CISIZE= 3601 ACTSPC= 202 $END $DATAIN -0.133715670 -0.192705010 0.014271000 0 3.00 2.256568220 -0.355583830 -0.119506090 8 -1.758390370 1.570254310 -0.071991360 8 0.839331080 -2.009644990 -1.207527750 8 -1.831271760 -1.213765950 1.361371870 8 -2.023118850 -0.414005900 -1.445260980 8 0.465436030 -1.731982740 1.751534300 8 0.068199460 1.222335270 2.039055370 8 1.011761910 1.992611170 -0.186174690 8 0.457244390 0.623468280 -2.254593350 8 1.258538680 -3.342437560 3.375117960 6 0.120637390 -2.580504090 2.644384010 6 -1.224491530 -2.802054210 2.978149300 6 -2.173364820 -2.053386850 2.262424800 6 -3.689561940 -2.197998370 2.561062060 6 1.676275150 -3.899291100 -2.457532440 6 1.889431620 -2.640976480 -1.572895590 6 3.183208150 -2.205083710 -1.243626240 6 3.280406080 -1.025087160 -0.493433720 6 4.665983190 -0.436630410 -0.111428400 6 -3.339527530 3.395330050 -0.025170410 6 -2.881528400 1.995243140 -0.515092470 6 -3.661122020 1.272115940 -1.425708170 6 -3.146301480 0.036179390 -1.854777370 6 -3.910741350 -0.823057390 -2.898484040 6 -0.114105520 0.887748580 3.450023170 6 0.282768890 2.679267030 2.002371230 6 1.268489690 2.961086670 0.881713520 6 1.789814460 2.432455860 -1.349689220 6 1.081350430 1.903756510 -2.586255900 6 0.163705950 -0.051325670 -3.528852670 6 0.831823960 -4.366180520 4.180158920 9 1.997398310 -2.532752980 4.201454280 9 2.168539480 -3.915725680 2.527414210 9 -4.469835020 -2.252198400 1.437310060 9 -4.021089560 -3.318510700 3.277226480 9 -4.190225650 -1.151586930 3.295012580 9 1.199650190 -3.583502280 -3.706551930 9 0.774568750 -4.790974830 -1.942463150 9 2.809236500 -4.633588320 -2.690660930 9 4.862534820 -0.317423350 1.238931280 9 5.743170990 -1.147716030 -0.567683090 9 4.853631290 0.833467130 -0.604604870 9 -2.971057220 3.675136440 1.266543660 9 -2.804061860 4.422256990 -0.763855330 9 -4.691922010 3.602600130 -0.059481140 9 -5.155916640 -0.352840440 -3.223400050 9 -3.244739540 -0.905542820 -4.097397040 9 -4.109546840 -2.119560130 -2.508626610 9 -1.520077880 -3.536114310 3.735549140 1 4.072186510 -2.769563230 -1.546689560 1 -4.632836800 1.640508030 -1.772700220 1 -0.400075980 -0.189988820 3.517404140 1 0.854408310 1.061140560 3.977228570 1 -0.932678530 1.524271400 3.863796730 1 0.703542510 3.043069660 2.972151230 1 -0.726172180 3.128082210 1.799989400 1 2.329906750 2.813221410 1.207786220 1 1.104601130 3.997900400 0.492027510 1 1.838145820 3.548688830 -1.392134410 1 2.812316010 1.985547030 -1.224918880 1 0.259076040 2.587519470 -2.918949140 1 1.837396260 1.756868770 -3.399828000 1 0.681782750 -1.041493580 -3.480930900 1 0.523731390 0.538481440 -4.401284500 1 -0.947392530 -0.172292230 -3.574644580 1 $END $CIINPU 4 1 100 1 0 0 0 1 1 1 100 -60000.0 0.000000 0.000000 0 0 0 0 0 0 0 0 0 1 142 142 21 83 142 143 202 $END