GIAO-HF-SCF NMR chemical shift calculation C F 1 RCF H 1 RCH 2 A H 1 RCH 2 A 3 D120 H 1 RCH 2 A 4 D120 RCF=1.3904961610 RCH=1.0834518879 A=108.6723004007 D120=120. *CRAPS(CALC=HF,BASIS=tzp,PROP=NMR MEMORY=10000000 SCF_CONV=10 CC_CONV=10 LINEQ_CONV=10)