TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-06.hpc Memory allocated for RI-J 925 MByte 2026-05-08T15:44:53.443 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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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-cf44-06.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-06.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-05-08T15:46:22.284 408.075461 AuxInfo=1/0/N:2,10,8,12,6,14,5;17,18,19,20,16;1/E:(3,4)(5,6);(1,2,3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.1,2.1,3.1,4.1,5.4;/rA:20nNpCHHC3C3HC3HC3HC3HC3HP4N2N1N1N1/rB:s1;s2;s2;s2;s5;s6;s6;s8;s8;s10;s10;s12;s5s12;s14;;s1s16;s16;s16;s16;/rC:.0302,3.4119,15.3028;-2.0529,2.7911,14.0023;-2.5411,3.7761,13.939;-1.753,2.4545,13.0011;-2.8243,1.8004,14.7453;-2.7819,.4192,14.4214;-2.1779,.1001,13.5682;-3.5139,-.526,15.1348;-3.4648,-1.5766,14.8374;-4.3158,-.1455,16.2176;-4.8948,-.8868,16.7706;-4.3632,1.2081,16.5696;-4.9793,1.5305,17.4129;-3.633,2.1557,15.8573;-3.6986,3.2072,16.1438;2.3587,2.688,12.5572;1.4853,3.2079,13.7509;2.9736,1.115,12.624;3.9153,3.371,12.3043;1.5198,2.8094,11.1011;/R:/0/N:10,8,12,6,14,2,5,18,19,20,17,1,16/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.1,10.1,11.2,12.2,13.4 0.97782025 6.72272368 29.35319223 1.04899832 6.75987314 29.37463005 ridft 2026-05-08T15:46:24.233 0.97779741 6.72273655 29.35318874 1.04898351 6.75988158 29.37462937 2026-05-08T15:48:05.672 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a 2719 281 2719 281 yes 0.0000001 0.0000010 yes 0.0001337 0.0005000 yes 0.0000114 0.0005000 yes 0.0009834 0.0010000 yes 0.0000984 0.0001000 15210.839017157 -0.197404600 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.15863 -0.13630 -0.11659 -0.11414 -0.11340 -0.09225 -0.08427 -0.08314 -0.07684 -0.01861 -4.3165 -3.7088 -3.1725 -3.1059 -3.0858 -2.5104 -2.2931 -2.2625 -2.0910 -0.5065 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 -0.17394 -0.16327 -0.15903 -0.15761 -0.13316 -0.05281 -0.04729 -0.04541 -0.04085 -0.04017 -4.7331 -4.4429 -4.3276 -4.2888 -3.6235 -1.4370 -1.2869 -1.2357 -1.1115 -1.0931 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.80877417 559.000000 -559.000000 -0.000000 3.000000 645.905998 -644.171760 1.734238 3797.501889 -3796.757133 0.744756 16447.811245 -16447.466185 0.345061 4.8768 -327.929393 94.237362 13992.545953 -14338.042795 -345.496842 43956.513108 -44279.203566 -322.690458 501305.319050 -501620.919930 -315.600880 1845.005847 -1845.829325 -0.823478 16273.919318 -16228.832711 45.086607 110624.233373 -110598.104471 26.128902 alpha a 1-281 beta a 1-278