Ticket #15738: bodipy_s1_opt.gjf

File bodipy_s1_opt.gjf, 1.3 KB (added by chimerax-bug-report@…, 16 months ago)

Added by email2trac

Line 
1#p opt td/6-311g(d) scrf=(solvent=water) empiricaldispersion=gd3bj pbe1pbe
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3Generated by Multiwfn
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6 C -1.23552000 -1.09248000 0.17282200
7 N -1.24999300 0.31269500 -0.04244500
8 B 0.01400800 1.22286000 0.21925500
9 N 1.16601600 0.27908400 -0.09842900
10 C 1.18510900 -1.10929700 0.13922800
11 C 0.09236800 -1.78794500 0.37253700
12 C -2.42387200 -1.57295900 -0.04121700
13 C -3.29611400 -0.38769200 -0.42023900
14 C -2.47877700 0.71346800 -0.43713100
15 C 2.40600500 0.62944700 -0.42031800
16 C 3.29050600 -0.50532700 -0.39784800
17 C 2.60301100 -1.55060400 -0.02442600
18 F -0.02798300 1.61612000 1.54212100
19 F -0.01677400 2.29713700 -0.64204800
20 H 0.08676000 -2.85434600 0.55824200
21 H -4.36780200 -0.41933200 -0.58572800
22 H 4.33979700 -0.45860000 -0.66412100
23 H 2.91712600 -2.58140500 0.08201000
24 H -2.68595600 1.75286800 -0.64106000
25 H -2.76040300 -2.59815400 0.02043400
26 H 2.64120000 1.66324500 -0.64103600
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