TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node010.lawrence 2024-02-13T13:12:47.187 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 -0.03048480 -0.02469226 0.01049813 -0.04903878 -0.03541061 -0.01052425 2024-02-13T13:50:57.472 -7572.122245941 753.7660000000005 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a 1459 204 1459 204 10792.318578140 -0.121256103 nppa 1082 nspa 92 nsph 32 nps 1274 npspher 432 disex 10.0000 disex2 3901.12 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 1471.36 volume 4859.00 cosmo 0.959739 correction 0.039827 total 0.999566 -7572.1222459411529 -7572.1251483611 -0.0698172665 -0.0727196864 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, 15.82215311 400.000000 -401.000000 -1.000000 7.000000 -19.615512 16.354809 -3.260703 -14.164244 12.774981 -1.389263 -4.209701 1.729521 -2.480180 10.9954 -227.727503 40.651315 5174.908649 -5387.545058 -212.636409 4998.591290 -5233.500318 -234.909028 4822.794326 -5058.431397 -235.637071 41.096628 -31.037544 10.059083 0.577987 14.627026 15.205013 29.532716 -22.638717 6.893999 alpha a 1-204 beta a 1-197