TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node031.lawrence 2024-02-08T17:22:23.185 v 1,4,37,39,41 v def2-TZVP o 2,5-12,38,40,42-48,73 o def2-TZVP ti 3 ti def2-TZVP c 13,17,21,25,29,33,49,53,57,61,65,69,74 c def2-TZVP h 14-16,18-20,22-24,26-28,30-32,34-36,50-52,54-56,58-60,62-64,66-68,70-72, h def2-TZVP uhf dft pbe0 m4 rij v o ti c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 6s4p4d1f 5s3p2d1f 3s1p 762.7022000000005 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disp3 v o ti c h 5 19 1 13 40 92 46 92 46 8 45 31 45 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) ridft 27.24185315 27.90275240 43.40302770 27.21251712 27.92517537 43.43296986 2024-02-08T19:54:28.207 -7516.570916533 762.7022000000005 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a 1502 205 1502 205 11109.198072031 -0.124455365 nppa 1082 nspa 92 nsph 32 nps 1297 npspher 438 disex 10.0000 disex2 3929.68 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 1519.97 volume 5035.74 cosmo -1.030898 correction 0.031681 total -0.999217 -7516.5709165330554 -7516.5684109668 -0.0558936541 -0.0533880878 v o ti c h 2.22 1.72 2.29 2.00 1.30 1,4,37,39,41 2,5-12,38,40,42-48,73 3 13,17,21,25,29,33,49,53,57,61,65,69,74 14-16,18-20,22-24,26-28,30-32,34-36,50-52,54-56,58-60,62-64,66-68, 6.05317583 407.000000 -406.000000 1.000000 4.000000 11075.494467 -11050.070971 25.423496 11365.546374 -11337.586519 27.959855 17677.218731 -17631.692041 45.526690 150.3887 983.941832 3491.981560 306544.771654 -306085.975861 458.795793 322861.380820 -322252.610859 608.769960 772855.947327 -770971.687584 1884.259743 308886.511364 -308188.584754 697.926610 480850.917343 -479703.312227 1147.605117 493961.110322 -492677.757799 1283.352523 alpha a 1-205 beta a 1-201