TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-03.hpc Memory allocated for RI-J 915 MByte 2026-05-12T20:16:39.804 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 pbe0 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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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 2026-05-12T20:23:12.516 521.0559930000003 AuxInfo=1/0/N:18,16,6,10,8,9,2;11;7,12,13,14,3;5,15,17,4;1/E:(3,4);;(1,2,3,4);(1,2,3);/CRV:1.3,2.1,3.1,4.1,5.2,6.2,7.4;;1.1,2.1,3.1,4.1,5.4;1.1,2.1,3.1;/rA:20nUP4P4PN2N2N2N2N2N1C0N1N1N1N1C1N1C3HH/rB:;;;s1s4;s1s2;s1s3;s2;s2;s2;;s3;s3;s3;s4;s9;s4;s8;s18;s18;/rC:6.4047,9.4991,5.3402;5.183,11.0841,2.2117;4.1634,10.3811,8.1514;7.2955,5.934,4.811;6.8865,7.4067,5.075;5.7156,10.3601,3.477;5.0266,9.8928,6.9584;5.5481,10.2202,.8275;5.6353,12.6843,1.9722;3.5319,11.4525,2.0743;9.3653,11.4693,5.937;3.5142,11.9288,8.1007;5.0006,10.259,9.5927;2.6378,9.6753,8.4095;7.759,5.1772,6.2273;6.989,13.2444,2.1309;8.4708,5.6367,3.6414;6.4366,9.0753,.8426;6.5831,8.8049,1.8884;7.4257,9.3499,.4477;/R:/0/N:18,16,15,17,12,13,14,10,8,9,5,7,6,4,3,2,1;11/E:(3,4)(5,6,7);/CRV:1.3,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.2,10.2,11.2,12.2,13.2,15.4,16.4; 11.30712615 17.78790292 9.72255128 11.24190234 17.75470827 9.70254660 ridft 2026-05-12T20:23:14.704 11.30711065 17.78789886 9.72255612 11.24188917 17.75470607 9.70255055 2026-05-12T20:33:07.562 -4084.921468935 2026-05-12T20:23:13.810 1087.5548930000023 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a 2719 280 2719 280 yes 0.0000001 0.0000010 yes 0.0000375 0.0005000 yes 0.0000086 0.0005000 yes 0.0003093 0.0010000 yes 0.0000803 0.0001000 a 2719 280 2719 280 276a|277a|278a|279a|280a|281a|282a|283a|284a|285a -0.20379 -0.20218 -0.17232 -0.16769 -0.16481 -0.03058 -0.00712 -0.00410 0.00545 0.00897 -5.5454 -5.5017 -4.6891 -4.5632 -4.4848 -0.8322 -0.1937 -0.1115 0.1482 0.2440 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 -0.21821 -0.20652 -0.20183 -0.20000 -0.16936 -0.00350 0.01770 0.02081 0.02481 0.02489 -5.9379 -5.6196 -5.4921 -5.4424 -4.6086 -0.0953 0.4815 0.5663 0.6750 0.6772 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 2.01006819 558.000000 -558.000000 -0.000000 2.000000 6221.304820 -6223.157152 -1.852332 9895.373836 -9896.280276 -0.906439 5390.679054 -5391.046876 -0.367823 5.3244 -363.209081 121.835054 82599.362363 -82987.196337 -387.833974 194245.320956 -194608.401281 -363.080325 70103.698749 -70442.411694 -338.712946 107980.434893 -108037.891684 -57.456790 57628.041487 -57657.335473 -29.293986 95027.749819 -95041.361398 -13.611579 alpha a 1-280 beta a 1-278