TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-08.hpc Memory allocated for RI-J 924 MByte 2026-06-01T21:05:14.317 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 2 120.00000 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-cf44-08.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-08.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-06-01T21:06:05.353 408.075461 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2026-06-01T21:06:06.590 1086.5259830000014 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a 2719 281 2719 281 yes 0.0000002 0.0000010 yes 0.0000317 0.0005000 yes 0.0000087 0.0005000 yes 0.0002213 0.0010000 yes 0.0000672 0.0001000 15177.431839677 -0.196241224 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.15930 -0.13621 -0.11665 -0.11534 -0.11465 -0.09285 -0.08538 -0.08364 -0.07834 -0.01573 -4.3348 -3.7064 -3.1742 -3.1386 -3.1197 -2.5267 -2.3233 -2.2760 -2.1319 -0.4281 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 -0.17527 -0.16396 -0.16013 -0.15819 -0.13338 -0.05342 -0.04745 -0.04718 -0.04193 -0.04162 -4.7695 -4.4615 -4.3575 -4.3046 -3.6294 -1.4537 -1.2913 -1.2839 -1.1409 -1.1327 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.80484181 559.000000 -559.000000 -0.000000 3.000000 97.344548 -95.354628 1.989919 3.458194 -3.245595 0.212599 2.303609 -2.789389 -0.485780 5.2344 -339.464547 31.400421 11336.197540 -11693.061502 -356.863962 19046.375825 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