%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF160/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RS CONF160 water 0 1 Cl 1.8388743637 -0.0879390258 -2.7458459227 Cl -7.8322424500 0.8848835012 1.2318995344 O 3.4489722675 0.1177426229 -0.2501528938 O 2.4946182132 -0.4072840482 1.7142602643 O -2.6342795875 1.6022499007 -1.3710648494 N 3.6797610240 -2.6050042011 0.3818034089 N 4.7466086638 -2.6146006690 -0.4220127295 N 5.3012978771 -3.3431340317 1.6275837566 C 2.3632202692 -0.5384636614 0.3199720970 C 3.9096611979 1.0965294781 0.6726390841 C 2.4236194475 -2.0322305111 -0.0246665313 C 3.5940471635 0.4405092717 2.0062619037 C 1.0299959860 0.0491229481 -0.1330483680 C 5.3743535931 1.3681466541 0.4448548070 C 0.7153835009 0.2659108775 -1.4743748328 C 0.0454715747 0.3645193471 0.7989070797 C -0.5163888021 0.7597468884 -1.8690613650 C -1.1898339215 0.8743957052 0.4357139854 C -1.4684736212 1.0656913182 -0.9091155322 C 4.0305217532 -3.0256068879 1.5983827186 C 5.6845094602 -3.0676389277 0.3660519634 C -3.8149807322 1.4003656995 -0.7031687609 C -4.6776363851 2.4814966526 -0.6107940261 C -4.1820689190 0.1580672569 -0.2035577479 C -5.9210091833 2.3234877826 -0.0194090603 C -5.4198516716 0.0029862948 0.4001690101 C -6.2811940751 1.0853988824 0.4871264221 H 3.3309707537 2.0216205939 0.5569059373 H 2.2978980081 -2.2047456264 -1.0906466341 H 1.6156398964 -2.5512886174 0.4905570428 H 4.4382067254 -0.1525481903 2.3756871862 H 3.3116204511 1.1602174142 2.7750599003 H 5.7385654529 2.0735503642 1.1919622207 H 5.9597632868 0.4510001422 0.5283183311 H 5.5517867379 1.8076065225 -0.5363044096 H 0.2434928389 0.2174137923 1.8505136557 H -0.7369554098 0.9147287680 -2.9167203404 H -1.9106419628 1.1186662651 1.2040844841 H 3.3328642759 -3.1077932991 2.4160984419 H 6.6934448353 -3.2140813892 0.0136847810 H -4.3857784700 3.4454586899 -1.0054930549 H -3.5239028081 -0.6968535690 -0.2850311174 H -6.5942436885 3.1665101256 0.0481870584 H -5.7076704816 -0.9645963089 0.7869373129 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF160/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RS CONF160 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF160/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 difenoconazole_RS CONF160 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF160/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RS CONF160 water 0 1