TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-01.hpc Memory allocated for RI-J 912 MByte 2026-05-14T00:54:21.316 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 pbe0 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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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-cf44-01.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-01.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-05-14T00:58:09.558 408.075461 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-4122.413276080 2026-05-14T00:58:11.714 1086.5259830000014 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a 2719 281 2719 281 yes 0.0000000 0.0000010 yes 0.0000694 0.0005000 yes 0.0000098 0.0005000 yes 0.0003975 0.0010000 yes 0.0000890 0.0001000 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.20695 -0.20668 -0.20202 -0.19671 -0.17074 -0.03905 -0.03428 -0.03247 -0.02959 0.02013 -5.6316 -5.6241 -5.4973 -5.3527 -4.6460 -1.0626 -0.9327 -0.8837 -0.8051 0.5477 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 -0.21888 -0.20672 -0.20217 -0.20041 -0.17015 -0.00333 0.00719 0.00861 0.01184 0.01452 -5.9560 -5.6252 -5.5014 -5.4535 -4.6300 -0.0905 0.1956 0.2342 0.3222 0.3951 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.77602059 559.000000 -559.000000 -0.000000 3.000000 652.823882 -650.933389 1.890493 3793.816324 -3792.846954 0.969370 16446.465099 -16446.107568 0.357530 5.4760 -322.744895 105.757644 13699.088797 -14040.191279 -341.102482 44717.737004 -45035.385499 -317.648495 501866.954975 -502176.438681 -309.483707 2252.274194 -2252.522108 -0.247914 16841.655297 -16792.596642 49.058654 110981.047689 -110948.613191 32.434498 alpha a 1-281 beta a 1-278