%chk=C6N4Cu1_2.chk %nproc=8 #P B3LYP/LANL2DZ nosymm Pop=Full Freq=(Raman,Restart) C6N4Cu1_2 0 2 C 0 x1 y1 z1 C 0 x2 y2 z2 C 0 x3 y3 z3 C 0 x4 y4 z4 C 0 x5 y5 z5 C 0 x6 y6 z6 N 0 x7 y7 z7 N 0 x8 y8 z8 N 0 x9 y9 z9 N 0 x10 y10 z10 Cu 0 x11 y11 z11 Variables: x1 0.6380040 y1 0.0611590 z1 -0.1888420 x2 -0.0125140 y2 0.5101940 z2 1.0659800 x3 -1.1454200 y3 1.4122410 z3 0.9360690 x4 0.8585550 y4 0.7998690 z4 2.1934680 x5 1.9405960 y5 -0.4966800 z5 -0.1671780 x6 -0.0528730 y6 0.1254190 z6 -1.4244150 x7 -0.6412610 y7 0.1670150 z7 -2.4559390 x8 3.0272060 y8 -0.9768430 z8 -0.1392780 x9 -2.0761760 y9 2.1359030 z9 0.8413220 x10 1.5579560 y10 1.0262590 z10 3.1200870 x11 -0.9575570 y11 -1.1735870 z11 1.7538630