TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-12.hpc Memory allocated for RI-J 927 MByte 2026-06-02T01:20:45.335 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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1 5 2 100.00000 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-cf44-12.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-12.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-06-02T01:22:11.240 408.075461 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a 2719 281 2719 281 yes 0.0000001 0.0000010 yes 0.0000327 0.0005000 yes 0.0000119 0.0005000 yes 0.0002390 0.0010000 yes 0.0000855 0.0001000 15254.335386995 -0.198704610 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.15752 -0.13702 -0.11637 -0.11210 -0.11108 -0.09101 -0.08373 -0.07985 -0.07456 -0.02282 -4.2864 -3.7287 -3.1665 -3.0503 -3.0227 -2.4765 -2.2783 -2.1727 -2.0290 -0.6209 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 -0.17265 -0.16225 -0.15745 -0.15664 -0.13345 -0.05131 -0.04716 -0.04271 -0.03919 -0.03817 -4.6980 -4.4151 -4.2846 -4.2625 -3.6315 -1.3961 -1.2832 -1.1621 -1.0663 -1.0387 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.81378114 559.000000 -559.000000 -0.000000 3.000000 130.863082 -129.165698 1.697384 10.140471 -10.095019 0.045452 -5.842369 5.654870 -0.187500 4.3421 -338.903090 26.870532 10716.882414 -11071.638798 -354.756385 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