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disp3 v o c h 6 19 12 37 92 46 46 8 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) ridft 0.08675906 -0.03109468 0.17517765 0.06869491 -0.03170747 0.15368104 2024-02-08T17:22:20.615 -7571.628184996 753.7660000000005 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a 1453 204 1453 204 10749.434083690 -0.120139216 nppa 1082 nspa 92 nsph 32 nps 1262 npspher 433 disex 10.0000 disex2 3935.51 rsolv [A] 3.1800 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 7.580 refind 1.300 fepsi 0.8143564 V1.0 V1.0 area 1465.92 volume 4823.87 cosmo 1.955202 correction 0.043846 total 1.999048 -7571.6281849961697 -7571.6347266853 -0.1764521952 -0.1829938843 v o c h 2.22 1.72 2.00 1.30 1,3,36,38,40,73 2,4-11,37,39,41-47,72 12,16,20,24,28,32,48,52,56,60,64,68 13-15,17-19,21-23,25-27,29-31,33-35,49-51,53-55,57-59,61-63,65-67, 15.82064872 399.000000 -401.000000 -2.000000 7.000000 27.409269 -27.759384 -0.350115 -12.651281 12.563877 -0.087403 61.318734 -62.506474 -1.187740 3.1552 -255.292977 8.776527 4988.003897 -5244.670420 -256.666524 4962.807660 -5215.052253 -252.244593 4944.427256 -5201.395069 -256.967813 3.723755 -0.001669 3.722086 -10.789593 8.902035 -1.887558 9.676250 -10.801788 -1.125538 alpha a 1-204 beta a 1-197