TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-01.hpc Memory allocated for RI-J 894 MByte 2026-05-07T18:32:18.601 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 tpss 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-cf44-01.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 2026-05-07T18:33:33.752 521.0559930000003 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:6.3309,9.4914,5.284;5.133,11.1202,2.1387;4.1628,10.3784,8.1809;7.2934,5.9069,4.8577;6.8435,7.3889,5.1;5.6585,10.3655,3.4126;5.0085,9.8935,6.9533;5.5209,10.2694,.7382;5.5761,12.741,1.9333;3.4683,11.4859,1.9777;9.4067,11.4983,5.82;3.5249,11.9469,8.1718;5.0307,10.2193,9.6148;2.6142,9.6898,8.4628;7.7364,5.165,6.3027;6.9412,13.3236,2.0926;8.5095,5.6127,3.7077;6.4301,9.1176,.7468;6.5762,8.8485,1.7949;7.4136,9.4082,.3451;/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; 11.28061473 17.78560009 9.69864766 11.22232407 17.75309390 9.68449494 ridft 2026-05-07T18:33:37.438 11.28061777 17.78560531 9.69863440 11.22232640 17.75309842 9.68448515 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a 2719 280 2719 280 yes 0.0000006 0.0000010 yes 0.0000304 0.0005000 yes 0.0000117 0.0005000 yes 0.0001403 0.0010000 yes 0.0000981 0.0001000 a 2719 280 2719 280 276a|277a|278a|279a|280a|281a|282a|283a|284a|285a -0.15948 -0.15892 -0.13517 -0.10246 -0.09950 -0.07802 -0.07647 -0.05855 -0.05272 -0.04594 -4.3396 -4.3245 -3.6782 -2.7880 -2.7076 -2.1231 -2.0808 -1.5933 -1.4346 -1.2502 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 -0.17624 -0.16295 -0.15923 -0.15854 -0.13308 -0.04512 -0.04466 -0.03641 -0.03546 -0.03261 -4.7957 -4.4340 -4.3328 -4.3140 -3.6214 -1.2277 -1.2152 -0.9908 -0.9648 -0.8874 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 2.01575587 558.000000 -558.000000 -0.000000 2.000000 6217.571701 -6219.546937 -1.975236 9895.248517 -9896.203500 -0.954984 5385.894862 -5386.326048 -0.431186 5.6832 -366.001779 130.238869 82907.580237 -83300.002730 -392.422493 194596.217698 -194962.335652 -366.117954 70542.998001 -70882.462890 -339.464889 107892.899758 -107954.364015 -61.464258 57662.928073 -57693.478487 -30.550414 94683.789790 -94699.337603 -15.547813 alpha a 1-280 beta a 1-278