%mem=1gb %nproc=10 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) 4_hydroxycinnamic_acid_4069 0 1 C 0.8022 -0.8415 -0.2262 C 0.7690 1.5811 -0.2135 C 2.2077 -0.8310 -0.2209 C 2.1778 1.6011 -0.2104 C -1.3469 0.3695 -0.1776 C -2.1359 -0.5701 0.3796 C 0.0482 0.3597 -0.2029 C 2.9006 0.3931 -0.2076 C -3.4906 -0.5988 0.3906 O 4.1551 0.4054 -0.1958 O -4.0800 -1.5322 0.9290 O -4.1905 0.2625 -0.1234 H 0.3453 -1.7554 -0.2563 H 0.2795 2.4807 -0.2122 H 2.7174 -1.7177 -0.2283 H 2.6722 2.4965 -0.2070 H -1.7926 1.1518 -0.6042 H -1.6885 -1.3285 0.8432 H 4.6088 -0.3496 -0.1928 H -4.9588 -1.5765 0.9365 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr 4_hydroxycinnamic_acid_4069 0 1