TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node073.lawrence 2024-05-09T20:14:08.019 fe 1-2 fe def2-TZVP n 3-10 n def2-TZVP c 11-54 c def2-TZVP h 55-102 h def2-TZVP uhf dft b3-lyp m4 rij fe n c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 752.2144000000005 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disp3 fe n c h 2 8 44 48 92 46 46 8 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) ridft 0.01913058 -0.04941780 0.00235403 0.01680009 -0.04248099 0.00218161 2024-05-10T09:26:07.542 -4670.563608869 752.2144000000005 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a 1990 212 1990 212 10184.512539604 -0.196689012 208a|209a|210a|211a|212a|213a|214a|215a|216a|217a -0.21392 -0.19036 -0.18012 -0.16339 -0.16070 -0.05291 -0.04027 -0.01824 -0.01359 -0.00854 -5.8211 -5.1801 -4.9014 -4.4460 -4.3728 -1.4396 -1.0959 -0.4962 -0.3699 -0.2324 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 204a|205a|206a|207a|208a|209a|210a|211a|212a|213a -0.19916 -0.18936 -0.17921 -0.16681 -0.16578 -0.05347 -0.04382 -0.03683 -0.02895 -0.02232 -5.4194 -5.1528 -4.8765 -4.5391 -4.5112 -1.4550 -1.1923 -1.0021 -0.7878 -0.6073 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 7.15027393 420.000000 -420.000000 -0.000000 4.000000 7.056039 -6.975811 0.080228 -17.842015 16.944813 -0.897202 0.916277 -1.217739 -0.301462 2.4144 -247.296499 18.349618 10277.432473 -10523.575439 -246.142966 7596.300322 -7841.612257 -245.311935 7497.399726 -7747.834324 -250.434598 -82.789957 81.893135 -0.896822 33.147224 -23.115879 10.031345 5.517321 -3.715768 1.801553 alpha a 1-212 beta a 1-208