%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF90/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF90 water 0 1 O 3.4455383672 2.0918904492 1.1708030162 O 1.2099333256 0.7420469640 1.1631912877 N 1.9571247520 -0.9628729092 -0.2147895483 N 2.3622392473 -1.9195445709 0.6266420913 N 1.2860857531 -2.8159357249 -1.1279509892 C 4.5295904991 0.9531852968 -0.6185987070 C 3.5050995893 0.8389948416 0.5323036067 C 2.0810797027 0.4395334258 0.0951092009 C 4.1912901787 2.1065164702 -1.5662309291 C 5.9035284570 1.2102449021 0.0094796041 C 4.6191802675 -0.3423424516 -1.4296404049 C -0.1254964216 0.5724928559 0.8842237464 C 1.3051870592 -1.5127649949 -1.2427302853 C -0.8073841842 -0.4823256614 1.4704032406 C -0.7864574318 1.4494770912 0.0358850085 C 1.9446748380 -3.0060200454 0.0335623912 C -2.8461515478 0.2170122188 0.3644497561 C -2.1595269296 -0.6490692221 1.2157847321 C -2.1355326973 1.2674666544 -0.2189492689 C -4.2843710171 0.0295911312 0.0872706735 C -4.8278531136 -1.2505426367 -0.0361969772 C -5.1327544625 1.1283924980 -0.0614029683 C -6.1778163665 -1.4262459630 -0.3013262188 C -6.4825930435 0.9526829133 -0.3270409557 C -7.0111257539 -0.3254530129 -0.4485358235 H 3.8638676521 0.0681030272 1.2280048635 H 1.7822295856 0.9789763578 -0.8099769971 H 3.2164208287 1.9870239700 -2.0435269093 H 4.2014556085 3.0739856565 -1.0649089565 H 4.9287541096 2.1511657196 -2.3699341746 H 5.9395180262 2.1496737098 0.5601581495 H 6.6687126187 1.2569786822 -0.7673923841 H 6.1840761283 0.4077121121 0.6955468687 H 3.7469590573 -0.5088059288 -2.0623772270 H 4.7544120770 -1.2210703998 -0.7964752560 H 5.4794777701 -0.2901714543 -2.0992243342 H 2.9464527584 1.9991001460 1.9883585606 H 0.8787997091 -0.9326038954 -2.0464259579 H -0.2898564600 -1.1626967162 2.1342072239 H -0.2569952195 2.2744500564 -0.4243539049 H 2.1217487178 -3.9823220556 0.4563409500 H -2.6842210584 -1.4626678123 1.7000281236 H -2.6339119462 1.9492498798 -0.8960519256 H -4.1890016685 -2.1200923826 0.0544864719 H -4.7415568977 2.1318941588 0.0497543302 H -6.5773095541 -2.4270115476 -0.4002728463 H -7.1238505239 1.8178540847 -0.4327583814 H -8.0640218627 -0.4625740431 -0.6564185805 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF90/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RS CONF90 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF90/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum bitertanol_RS CONF90 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF90/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RS CONF90 water 0 1