TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node019.lawrence Local memory allocated for RDGRAD: 12 MiB 2024-05-09T09:57:35.051 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 disp3 c1 c1(z) 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) c1 c1(z) 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) rdgrad node019.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 Local memory allocated for RDGRAD: 12 MiB statpt node019.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2024-05-09T10:02:01.839 752.2144000000005 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0.01895858 -0.04879006 0.00265599 0.01662732 -0.04185600 0.00248475 ridft node019.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2024-05-09T10:02:03.712 752.2144000000005 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0.01895246 -0.04881894 0.00266588 0.01662197 -0.04188213 0.00249346 rdgrad node019.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2024-05-09T09:57:35.051 statpt node019.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2024-05-09T10:02:01.839 752.2144000000005 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a 1990 214 1990 214 yes 0.0000005 0.0000010 yes 0.0000894 0.0005000 yes 0.0000183 0.0005000 yes 0.0007123 0.0010000 yes 0.0000885 0.0001000 a 1990 214 1990 214 10184.512525683 -0.196689013 210a|211a|212a|213a|214a|215a|216a|217a|218a|219a -0.19941 -0.18782 -0.18464 -0.16246 -0.15749 -0.01735 -0.01602 -0.00904 -0.00759 -0.00610 -5.4263 -5.1109 -5.0245 -4.4207 -4.2855 -0.4722 -0.4359 -0.2460 -0.2064 -0.1660 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 202a|203a|204a|205a|206a|207a|208a|209a|210a|211a -0.19629 -0.19119 -0.17896 -0.17070 -0.16771 -0.05630 -0.05617 -0.04069 -0.03373 -0.02881 -5.3414 -5.2026 -4.8697 -4.6450 -4.5638 -1.5320 -1.5286 -1.1074 -0.9178 -0.7841 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 20.03152048 420.000000 -420.000000 -0.000000 8.000000 6.981227 -6.909359 0.071869 -17.590493 16.632287 -0.958206 1.047253 -1.148872 -0.101620 2.4560 -248.128101 18.113277 10277.429985 -10524.827393 -247.397408 7596.279133 -7841.902218 -245.623086 7497.400358 -7748.764167 -251.363809 -82.782592 81.591184 -1.191408 33.149257 -23.234262 9.914995 5.512376 -4.513568 0.998808 a 1990 214 1990 214 yes 0.0000005 0.0000010 yes 0.0000894 0.0005000 yes 0.0000183 0.0005000 yes 0.0007123 0.0010000 yes 0.0000885 0.0001000 a 1990 214 1990 214 10184.512525683 -0.196689013 210a|211a|212a|213a|214a|215a|216a|217a|218a|219a -0.19941 -0.18782 -0.18464 -0.16246 -0.15749 -0.01735 -0.01602 -0.00904 -0.00759 -0.00610 -5.4263 -5.1109 -5.0245 -4.4207 -4.2855 -0.4722 -0.4359 -0.2460 -0.2064 -0.1660 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 202a|203a|204a|205a|206a|207a|208a|209a|210a|211a -0.19629 -0.19119 -0.17896 -0.17070 -0.16771 -0.05630 -0.05617 -0.04069 -0.03373 -0.02881 -5.3414 -5.2026 -4.8697 -4.6450 -4.5638 -1.5320 -1.5286 -1.1074 -0.9178 -0.7841 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 20.03152048 420.000000 -420.000000 -0.000000 8.000000 6.981227 -6.909359 0.071869 -17.590493 16.632287 -0.958206 1.047253 -1.148872 -0.101620 2.4560 -248.128101 18.113277 10277.429985 -10524.827393 -247.397408 7596.279133 -7841.902218 -245.623086 7497.400358 -7748.764167 -251.363809 -82.782592 81.591184 -1.191408 33.149257 -23.234262 9.914995 5.512376 -4.513568 0.998808 alpha a 1-214 beta a 1-206