TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-11.hpc Memory allocated for RI-J 925 MByte 2026-06-01T21:08:01.860 np 1 np def-TZVP np def-ecp c 2,5-6,8,10,12,14,21,24,27-28,32,36,40-41,45,49,53,56,65,68,71-72,76,80, c def2-TZVP h 3-4,7,9,11,13,15,22-23,25-26,29-31,33-35,37-39,42-44,46-48,50-52,54-55, h def2-TZVP p 16,60,111 p def2-TZVP n 17-20,61-64,112-115 n def2-TZVP uhf dft pbe m4 rij c h p n np def2-TZVP def2-TZVP def2-TZVP def2-TZVP def-TZVP 5s3p2d1f 3s1p 5s5p2d1f 5s3p2d1f 10s9p5d4f1g 1086.5259830000014 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1 5 2 110.00000 disp3 c1 c1(z) np c h p n 1 49 103 3 12 168 46 8 63 46 99 31 6 37 31 def-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s5p2d1f|14s9p3d1f] [5s3p2d1f|11s6p2d1f] c1 c1(z) rdgrad argon-itf-cf44-11.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-11.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-06-01T21:09:18.596 408.075461 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2026-06-01T21:09:19.834 1086.5259830000014 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a 2719 281 2719 281 yes 0.0000002 0.0000010 yes 0.0000275 0.0005000 yes 0.0000117 0.0005000 yes 0.0002513 0.0010000 yes 0.0000775 0.0001000 15210.499459807 -0.197358882 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.15866 -0.13640 -0.11664 -0.11415 -0.11332 -0.09225 -0.08429 -0.08327 -0.07661 -0.01879 -4.3173 -3.7115 -3.1740 -3.1062 -3.0837 -2.5104 -2.2936 -2.2660 -2.0847 -0.5113 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 -0.17396 -0.16328 -0.15903 -0.15760 -0.13325 -0.05282 -0.04734 -0.04546 -0.04077 -0.04021 -4.7336 -4.4430 -4.3273 -4.2887 -3.6260 -1.4374 -1.2882 -1.2371 -1.1094 -1.0942 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.80851929 559.000000 -559.000000 -0.000000 3.000000 96.972316 -95.112176 1.860141 0.937651 -0.754701 0.182949 8.288426 -8.697302 -0.408876 4.8632 -339.227678 29.661977 11030.743881 -11386.586219 -355.842337 19064.316878 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