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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 0.08868850 -0.00749285 0.12925559 0.07005490 -0.01098142 0.11339642 2024-02-08T17:52:11.480 -7571.350779523 753.7660000000005 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a 1453 202 1453 202 10821.849539743 -0.120517941 nppa 1082 nspa 92 nsph 32 nps 1264 npspher 436 disex 10.0000 disex2 3957.30 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 1460.06 volume 4807.90 cosmo -0.034115 correction 0.034322 total 0.000207 -7571.3507795227988 -7571.3506513781 -0.0189872385 -0.0188590938 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, 8.81431841 399.000000 -399.000000 0.000000 5.000000 27.951905 -29.435986 -1.484081 -4.381586 3.105633 -1.275953 45.245172 -44.487404 0.757768 5.3345 -203.482947 16.237339 4903.629733 -5103.113121 -199.483389 4889.484834 -5095.259466 -205.774632 4930.859161 -5136.049982 -205.190821 37.957815 -29.807378 8.150437 -14.621013 16.460033 1.839020 -20.068742 17.621386 -2.447356 alpha a 1-202 beta a 1-197