%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF612/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF612 gas 0 1 O 0.8449593690 -1.6110098323 0.7068826086 O -2.3419524558 -0.6581632771 0.3220634156 O 0.4023892824 -0.5747128455 -1.2228521786 O -0.6047519623 2.6050759984 -1.9910900982 N -0.2502165236 1.7486224138 0.0927668826 N 1.5390089824 2.4506709980 -1.2565762120 N 3.4924065683 2.5184603773 -2.2736060365 C 0.5653497048 0.7486157858 0.7731508843 C 0.2316252207 0.6105834051 2.2573830115 C -1.7006032694 1.6808976476 0.2793284148 C 0.5628467786 -0.5523021063 -0.0350714085 C 0.1413393491 2.2620984567 -1.1139975556 C 0.3696564953 1.9283585903 3.0069318083 C -2.3604578733 0.5123428936 -0.3587661736 C 0.9229641863 -2.8800780816 0.0474145201 C 1.3930960934 -3.8999768955 1.0607127632 C -2.9597348637 0.3365204515 -1.5584320988 C 0.4543242022 -4.0909408722 2.2545142725 C 2.4212242080 3.0294323715 -0.3696879909 C 2.2462249869 2.1797348426 -2.3898165974 C -3.3313993790 -1.0380574395 -1.6224536124 C -2.9250262773 -1.5899240834 -0.4576506996 C 3.6125820384 3.0601029712 -1.0240769317 C -0.8782942907 -4.6496817816 1.8704116729 C -2.0460482047 -4.0565779847 2.0815018185 H 1.6066895682 1.0823712724 0.7353570816 H -0.7604684828 0.1810073801 2.4055443909 H 0.9290853476 -0.1113555594 2.6821364168 H -2.1310507577 2.5928834878 -0.1280205217 H -1.9072306055 1.6955764915 1.3502521243 H -0.3191114690 2.6917605320 2.6449055353 H 0.1744659280 1.7881734765 4.0696085842 H 1.3799769772 2.3309096656 2.9128120902 H 1.6200017350 -2.8207267271 -0.7913072281 H -0.0598305812 -3.1377916525 -0.3555355056 H 2.3885397933 -3.6251320448 1.4184499764 H 1.5136504612 -4.8508173595 0.5329459717 H -3.0889734969 1.0909733011 -2.3156123440 H 0.3258434594 -3.1484298611 2.7904606059 H 0.9356150753 -4.7798453993 2.9555520544 H 2.1136496292 3.3996674753 0.5933393102 H 1.7852755345 1.7127482196 -3.2454763955 H -3.8279328780 -1.5455526886 -2.4322391870 H -2.9787477085 -2.5876912730 -0.0546610369 H 4.5506326425 3.4534411163 -0.6660226594 H -0.8650730844 -5.6238370397 1.3872875528 H -2.9794675815 -4.5257992316 1.7993016910 H -2.1142016323 -3.0854164239 2.5570512258 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF612/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF612 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF612/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF612 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF612/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF612 gas 0 1