TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-03.hpc Memory allocated for RI-J 939 MByte 2026-05-13T02:23:22.922 u 1 u def-TZVP u def-ecp p 2-4 p def2-TZVP n 5-10,12-15,17,25 n def2-TZVP c 11,16,18,21,26,29,33,37-38,41,43,47-48,50,54-55,59,62,66,69,73,77-78,82,85, c def2-TZVP h 19-20,22-24,27-28,30-32,34-36,39-40,42,44-46,49,51-53,56-58,60-61,63-65, h def2-TZVP uhf dft pbe0 m4 rij p n c h u def2-TZVP def2-TZVP def2-TZVP def2-TZVP def-TZVP 5s5p2d1f 5s3p2d1f 5s3p2d1f 3s1p 10s9p5d4f1g 1087.5548930000023 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disp3 c1 c1(z) u p n c h 1 3 12 49 103 168 63 46 46 8 99 37 31 31 6 def-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [10s9p5d4f1g|14s13p10d8f1g] [5s5p2d1f|14s9p3d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) rdgrad argon-itf-cf44-03.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-03.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-05-13T02:27:19.034 521.0559930000003 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2026-05-13T02:33:36.607 -4085.123703791 2026-05-13T02:27:20.347 1087.5548930000023 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a 2719 280 2719 280 yes 0.0000001 0.0000010 yes 0.0000317 0.0005000 yes 0.0000053 0.0005000 yes 0.0002743 0.0010000 yes 0.0000520 0.0001000 15259.761268353 -0.207349755 a 2719 280 2719 280 276a|277a|278a|279a|280a|281a|282a|283a|284a|285a -0.20321 -0.20206 -0.16993 -0.16362 -0.16206 -0.02654 -0.00329 -0.00144 0.00839 0.01032 -5.5296 -5.4983 -4.6241 -4.4524 -4.4098 -0.7223 -0.0896 -0.0392 0.2283 0.2809 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 274a|275a|276a|277a|278a|279a|280a|281a|282a|283a -0.21756 -0.20781 -0.20184 -0.20000 -0.16791 0.00013 0.01356 0.01859 0.02689 0.02771 -5.9201 -5.6550 -5.4923 -5.4424 -4.5691 0.0035 0.3689 0.5058 0.7317 0.7541 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 2.01047597 558.000000 -558.000000 -0.000000 2.000000 6224.553082 -6226.270180 -1.717099 9892.436458 -9893.162378 -0.725920 5393.460770 -5393.812923 -0.352154 4.8222 -360.583015 111.371819 82677.645751 -83063.218430 -385.572679 193004.589250 -193360.594575 -356.005325 69341.939461 -69682.110502 -340.171041 107937.173357 -107989.380254 -52.206897 57422.876533 -57450.338933 -27.462400 94753.834588 -94764.959946 -11.125357 alpha a 1-280 beta a 1-278