TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-07.hpc Memory allocated for RI-J 919 MByte 2026-06-01T20:06:47.021 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 2 140.00000 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-cf44-07.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-07.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-06-01T20:07:54.832 408.075461 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2026-06-01T20:07:56.068 1086.5259830000014 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a 2719 281 2719 281 yes 0.0000001 0.0000010 yes 0.0000219 0.0005000 yes 0.0000134 0.0005000 yes 0.0001948 0.0010000 yes 0.0000902 0.0001000 15133.121742211 -0.194618381 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.15952 -0.13693 -0.11656 -0.11603 -0.11479 -0.09312 -0.08451 -0.08185 -0.08053 -0.01272 -4.3407 -3.7261 -3.1717 -3.1573 -3.1237 -2.5339 -2.2997 -2.2274 -2.1913 -0.3461 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 -0.17603 -0.16476 -0.16085 -0.15852 -0.13443 -0.05376 -0.04774 -0.04627 -0.04304 -0.04170 -4.7902 -4.4834 -4.3770 -4.3135 -3.6580 -1.4630 -1.2991 -1.2590 -1.1713 -1.1348 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.80312302 559.000000 -559.000000 -0.000000 3.000000 95.853899 -93.755598 2.098302 2.873612 -2.731772 0.141839 -4.366798 3.878743 -0.488055 5.4876 -339.714177 31.566824 11609.470468 -11967.140388 -357.669920 19301.003621 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