TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-03.hpc Memory allocated for RI-J 936 MByte 2026-05-11T02:06:19.819 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 tpssh 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 2026-05-11T02:10:19.551 521.0559930000003 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2026-05-11T02:16:11.183 -4088.762747073 2026-05-11T02:10:20.780 1087.5548930000023 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a 2719 280 2719 280 yes 0.0000001 0.0000010 yes 0.0000301 0.0005000 yes 0.0000067 0.0005000 yes 0.0002798 0.0010000 yes 0.0000542 0.0001000 15208.757465959 -0.265440233 a 2719 280 2719 280 276a|277a|278a|279a|280a|281a|282a|283a|284a|285a -0.17762 -0.17587 -0.14813 -0.12264 -0.12180 -0.05339 -0.03297 -0.03231 -0.01621 -0.01457 -4.8332 -4.7858 -4.0307 -3.3372 -3.3143 -1.4529 -0.8973 -0.8791 -0.4412 -0.3965 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 -0.19223 -0.18159 -0.17677 -0.17464 -0.14629 -0.02139 -0.00672 -0.00373 -0.00208 0.00011 -5.2310 -4.9415 -4.8102 -4.7521 -3.9808 -0.5820 -0.1827 -0.1014 -0.0565 0.0031 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 2.01284965 558.000000 -558.000000 -0.000000 2.000000 6223.692658 -6225.443871 -1.751213 9891.493214 -9892.232729 -0.739514 5396.661774 -5397.070408 -0.408634 4.9421 -361.856187 114.494472 82874.173726 -83261.156334 -386.982608 192926.544541 -193283.625028 -357.080487 69533.657780 -69875.163246 -341.505466 107874.802649 -107928.301268 -53.498619 57467.597985 -57496.198560 -28.600575 95022.822188 -95035.288868 -12.466680 alpha a 1-280 beta a 1-278