TURBOMOLE 7.7.1 3 Feb 2023 at 10:13:59 n1531 ChemShell job 2024-10-25T16:58:15.179 c 1 h 2-4 n 5 o 6-7 uhf dft b3-lyp m4 c h n o def2-TZVP def2-TZVP def2-TZVP def2-TZVP 5s3p2d1f 3s1p 5s3p2d1f 5s3p2d1f 58.016200000000005 AuxInfo=1/0/N:1,5,6,7/E:(3,4)/CRV:3.1,4.1/rA:7nCHHHNO1O1/rB:s1;s1;s1;s1;s5;s5;/rC:-.4842,.0094,-4.6164;-1.3844,-.5043,-4.2898;.3846,-.5449,-4.2709;-.466,1.03,-4.2507;-.4709,.0051,-6.1019;-.4657,-1.078,-6.63;-.4711,1.0674,-6.6684; c h n o 1 3 1 2 46 8 46 46 31 6 31 31 def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] c1 c1(z) dscf -0.89401155 -0.00015587 -11.34925304 -0.89536726 -0.00071384 -11.19722344 ChemShell job 2024-10-25T16:58:21.749 -245.0179761064 58.016200000000005 AuxInfo=1/0/N:1,5,6,7/E:(3,4)/CRV:3.1,4.1/rA:7nCHHHNO1O1/rB:s1;s1;s1;s1;s5;s5;/rC:-.4842,.0094,-4.6164;-1.3844,-.5043,-4.2898;.3846,-.5449,-4.2709;-.466,1.03,-4.2507;-.4709,.0051,-6.1019;-.4657,-1.078,-6.63;-.4711,1.0674,-6.6684; 126.198860643 -0.005877150 a 142 16 142 16 nppa 1082 nspa 92 nsph 32 nps 316 npspher 184 disex 10.0000 disex2 4150.09 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 311.86 volume 461.45 cosmo -0.016101 correction 0.015801 total -0.000300 -245.0179761064008 -245.0179862633 -0.0134178602 -0.0134280171 c h n o 2.00 1.30 1.83 1.72 1 2-4 5 6,7 -0.00000000 32.000000 -32.000000 -0.000000 0.000000 -28.651752 28.637047 -0.014705 -0.022843 0.030590 0.007747 -358.311150 360.028093 1.716943 4.3642 -30.227368 36.904146 31.251009 -47.159505 -15.908497 71.505847 -91.621711 -20.115864 4108.882721 -4163.540463 -54.657742 -0.147775 0.152208 0.004433 320.096420 -321.475017 -1.378597 -0.465713 0.349194 -0.116519 alpha a 1-16 beta a 1-16