TURBOMOLE 7.7.1 3 Feb 2023 at 10:13:59 n0238 ChemShell job 2025-02-22T00:52:40.696 c 1-4,6-7,10-13,15-28,47-49,54,60-61,63-71,86-91,97-102,111-120,127,130 n 5,8-9,52,62,134 o 14,50,58-59,128,135-136 h 29-46,72-85,92-96,103-110,121-126,129,131-133 co 51 s 53 f 55-57 uhf dft b3-lyp m4 c n o h co s f def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s1p 6s4p4d1f 5s5p2d1f 5s3p2d1f 1100.7035096000009 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c n o h co s f 63 6 7 55 1 1 3 46 46 46 8 92 63 46 31 31 31 6 45 37 31 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [6s4p4d1f|17s11p7d1f] [5s5p2d1f|14s9p3d1f] [5s3p2d1f|11s6p2d1f] c1 c1(z) dscf 0.00181782 0.34003672 -0.04081268 0.00506695 0.22024458 -0.12650887 ChemShell job 2025-02-22T07:41:23.701 -5368.985348893 1100.7035096000009 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16785.255264191 -0.412234067 a 2861 302 2861 302 nppa 1082 nspa 92 nsph 32 nps 3365 npspher 1286 disex 10.0000 disex2 4297.96 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 35.870 refind 1.300 fepsi 0.9587572 V1.0 V1.0 area 2771.40 volume 8409.46 cosmo -0.063915 correction 0.062733 total -0.001182 -5368.9853488925355 -5368.9850987270 -0.0492158859 -0.0489657204 c 2.00 1-4,6,7,10-13,15-28,47-49,54,60,61,63-71,86-91,97-102,111-120,127, 3.75876813 601.000000 -601.000000 -0.000000 3.000000 3.045236 -3.018526 0.026710 132.366991 -140.547969 -8.180978 -76.031829 75.195950 -0.835879 20.9023 -337.770517 70.795502 23864.975323 -24185.998141 -321.022818 33255.061941 -33595.110603 -340.048662 8488.968476 -8841.208545 -352.240070 -1088.132566 1074.429703 -13.702863 -2716.611233 2709.271505 -7.339728 1499.407766 -1533.780807 -34.373041 alpha a 1-302 beta a 1-299