MIL127
EXTERNAL
BASISSET
basis
CHEMOD
16
101 2.0 2.0 2.0 2.0 0.0 0.0 6.0 6.0 0.0 0.0 5.0 0.0 0.0 0.0
102 2.0 2.0 2.0 2.0 0.0 0.0 6.0 6.0 0.0 0.0 5.0 0.0 0.0 0.0
103 2.0 2.0 2.0 2.0 0.0 0.0 6.0 6.0 0.0 0.0 5.0 0.0 0.0 0.0
104 2.0 2.0 2.0 2.0 0.0 0.0 6.0 6.0 0.0 0.0 5.0 0.0 0.0 0.0
121 2.0 2.0 2.0 2.0 0.0 0.0 6.0 6.0 0.0 0.0 5.0 0.0 0.0 0.0
122 2.0 2.0 2.0 2.0 0.0 0.0 6.0 6.0 0.0 0.0 5.0 0.0 0.0 0.0
123 2.0 2.0 2.0 2.0 0.0 0.0 6.0 6.0 0.0 0.0 5.0 0.0 0.0 0.0
124 2.0 2.0 2.0 2.0 0.0 0.0 6.0 6.0 0.0 0.0 5.0 0.0 0.0 0.0
257 2.0 8.0 0.0 0.0 0.0
258 2.0 8.0 0.0 0.0 0.0
259 2.0 8.0 0.0 0.0 0.0
260 2.0 8.0 0.0 0.0 0.0
261 2.0 8.0 0.0 0.0 0.0
262 2.0 8.0 0.0 0.0 0.0
263 2.0 8.0 0.0 0.0 0.0
264 2.0 8.0 0.0 0.0 0.0
DFT
SPIN
B3LYP-D3
END
SHRINK
1 1
SPINLOCK
40 -2
ATOMSPIN
8
101 +1
102 +1
103 +1
104 +1
121 +1
122 +1
123 +1
124 +1
EIGSHIFT
24
101 6 1 0. .3
102 6 1 0. .3
103 6 1 0. .3
104 6 1 0. .3
105 6 1 0. .3
106 6 1 0. .3
107 6 1 0. .3
108 6 1 0. .3
109 6 1 0. .3
110 6 1 0. .3
111 6 1 0. .3
112 6 1 0. .3
113 6 1 0. .3
114 6 1 0. .3
115 6 1 0. .3
116 6 1 0. .3
117 6 1 0. .3
118 6 1 0. .3
119 6 1 0. .3
120 6 1 0. .3
121 6 1 0. .3
122 6 1 0. .3
123 6 1 0. .3
124 6 1 0. .3
MEMOPRT
MAXCYCLE
100
FMIXING
75
LEVSHIFT
10 1
NODIIS
BIPOSIZE
4732700
GUESSP
END
