Cyt+OH test C -1.11562995 2.59471369 -0.79123976 C 1.66308083 2.08029862 -0.90883858 C 2.52601442 -0.37850151 -0.08348930 N 1.01262753 -2.27474152 0.42199603 C -1.58397460 -2.00310807 -0.06830086 N -2.43375960 0.25346504 -1.15496553 O -3.06024498 -3.71996777 0.34405720 N 5.06687350 -0.74562217 0.19316097 H -1.69605982 3.95785891 -2.24753075 H 2.98259419 3.64090838 -1.20732348 H -4.34954542 0.36926089 -1.15381901 H 5.66005418 -2.43152020 0.86785403 H 6.29300414 0.70963385 0.09994723 O -1.72105018 3.84390696 1.53761113 H -1.44076778 2.64236889 2.89360133 *ACES2 !restart,symmetry=off basis=AUG-CC-PVTZ units=bohr spherical=on dropmo = 1-9 coordinate=cartesian ref=uhf,calc=CCSD(T) *SIP MAXMEM= 900 SIP_MX_SEGSIZE = 31 SIP_MX_OCC_SEGSIZE = 13 SIP_MX_VIRT_SEGSIZE = 31 TIMERS=YES SIAL_PROGRAM = scf_uhf_init.sio SIAL_PROGRAM = scf_uhf_finish.sio SIAL_PROGRAM = tran_uhf_ao_sv1.sio SIAL_PROGRAM = ccsd_uhf_ao_sv1_diis5.sio SIAL_PROGRAM = ccsdpt_uhf_aax_new.sio SIAL_PROGRAM = ccsdpt_uhf_bbx_new.sio