TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node074.lawrence 2024-02-08T17:04:00.952 v 1,3,36,38,40,73 v def2-TZVP o 2,4-11,37,39,41-47,72 o def2-TZVP c 12,16,20,24,28,32,48,52,56,60,64,68 c def2-TZVP h 13-15,17-19,21-23,25-27,29-31,33-35,49-51,53-55,57-59,61-63,65-67,69-71, h def2-TZVP uhf dft pbe0 m4 rij v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 753.7660000000005 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disp3 v o c h 6 19 12 38 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 0.05673775 -0.02663952 0.05794261 0.03241068 -0.03257816 0.04816713 2024-02-08T17:38:05.763 -7571.970007801 753.7660000000005 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a 1459 203 1459 203 10842.522397292 -0.121656747 nppa 1082 nspa 92 nsph 32 nps 1258 npspher 428 disex 10.0000 disex2 3929.08 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 1467.90 volume 4858.88 cosmo -0.035078 correction 0.035269 total 0.000191 -7571.9700078006117 -7571.9698827116 -0.0297393607 -0.0296142717 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, 12.06333974 400.000000 -400.000000 0.000000 6.000000 12.964273 -15.541876 -2.577603 -13.031263 12.208321 -0.822942 19.266853 -19.691259 -0.424405 6.9615 -201.203253 58.379468 5094.363522 -5264.880906 -170.517384 4962.398906 -5171.968290 -209.569384 4821.299023 -5044.822015 -223.522992 59.562798 -41.121165 18.441633 -33.417546 27.011623 -6.405924 22.413942 -22.591916 -0.177973 alpha a 1-203 beta a 1-197