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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 0.06974099 -0.01557625 0.12321906 0.05367978 -0.01794079 0.10784819 2024-02-08T18:27:54.762 -7571.500675929 753.7660000000005 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a 1453 203 1453 203 10790.229315110 -0.119993273 nppa 1082 nspa 92 nsph 32 nps 1262 npspher 431 disex 10.0000 disex2 3944.98 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 1462.32 volume 4817.21 cosmo 0.960874 correction 0.038765 total 0.999639 -7571.5006759291527 -7571.5035198198 -0.0583169188 -0.0611608095 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, 12.06106499 399.000000 -400.000000 -1.000000 6.000000 21.418234 -21.287749 0.130484 -7.158374 6.375714 -0.782660 43.031427 -42.204214 0.827213 2.9134 -228.920994 12.131888 4933.391500 -5166.047701 -232.656201 4915.045859 -5144.407151 -229.361291 4950.654657 -5175.400145 -224.745488 1.002319 3.016159 4.018478 -12.786474 14.159998 1.373524 0.072408 -3.975731 -3.903323 alpha a 1-203 beta a 1-197