ORCA FIC-NEVPT2警告WARNING: Koopmans matrices have at least one negative eige... - 计算化学公社

D4 Build ... CI space truncated: 21583 -> 18450 CFGs
... RI space truncated: 21583 -> 21583 CFGs
...
... correcting norm (9.999999e-01)
... done in 253.4 sec
Hole densities ... done in 0.1 sec
Calc Fock ... done in 0.7 sec
Class IJAB ... done in 0.5 sec
Class ITAB ... Skipped = 0 of 83571852 LowestEV= 8.279688e-01 ... done in 0.4 sec
Class TUAB ... Skipped = 0 of 20466576 LowestEV= 1.854866e+00 ... done in 0.7 sec
Class IJTA ... Skipped = 0 of 10862124 LowestEV=-3.062082e-01 ... done in 0.5 sec
Class IJTU ... Skipped = 0 of 176400 LowestEV=-4.069967e-01 ... done in 0.0 sec
Class ITUA/ITAU ... Skipped = 0 of 5320224 LowestEV=-1.863566e-09 ... done in 0.3 sec
Class TUVA ... Skipped = 0 of 651456 LowestEV= 7.624280e-01 ... done in 2.8 sec
Class ITUV ... Process 44: WARNING: Denominator is negative for Process 44: DEpsilon ITUV i=44 mu=0 : -1.08637070344856 < 0
Process 44: WARNING: Denominator is negative for Process 44: DEpsilon ITUV i=44 mu=1 : -0.28135984553500 < 0
Process 48: WARNING: Denominator is negative for Process 48: DEpsilon ITUV i=48 mu=0 : -1.35821043440456 < 0
Process 48: WARNING: Denominator is negative for Process 48: DEpsilon ITUV i=48 mu=1 : -0.55319957649100 < 0
Process 48: WARNING: Denominator is negative for Process 48: DEpsilon ITUV i=48 mu=2 : -0.06386372146391 < 0
Process 14: WARNING: Denominator is negative for Process 14: DEpsilon ITUV i=14 mu=0 : -0.17292300167905 < 0
Process 45: WARNING: Denominator is negative for Process 45: DEpsilon ITUV i=45 mu=0 : -1.09707346520026 < 0
Process 15: WARNING: Denominator is negative for Process 15: DEpsilon ITUV i=15 mu=0 : -0.27167786090113 < 0
Process 16: WARNING: Denominator is negative for Process 16: DEpsilon ITUV i=16 mu=0 : -0.27170006290366 < 0
Process 17: WARNING: Denominator is negative for Process 17: DEpsilon ITUV i=17 mu=0 : -0.27171413281515 < 0
Process 18: WARNING: Denominator is negative for Process 18: DEpsilon ITUV i=18 mu=0 : -0.33205404351072 < 0
Process 19: WARNING: Denominator is negative for Process 19: DEpsilon ITUV i=19 mu=0 : -0.33208871848962 < 0
Process 20: WARNING: Denominator is negative for Process 20: DEpsilon ITUV i=20 mu=0 : -0.61857159390695 < 0
Process 21: WARNING: Denominator is negative for Process 21: DEpsilon ITUV i=21 mu=0 : -0.61925435862787 < 0
Process 22: WARNING: Denominator is negative for Process 22: DEpsilon ITUV i=22 mu=0 : -0.61994525394921 < 0
Process 23: WARNING: Denominator is negative for Process 23: DEpsilon ITUV i=23 mu=0 : -0.63751682170768 < 0
Process 24: WARNING: Denominator is negative for Process 24: DEpsilon ITUV i=24 mu=0 : -0.64276745577765 < 0
Process 25: WARNING: Denominator is negative for Process 25: DEpsilon ITUV i=25 mu=0 : -0.64282141203822 < 0
Process 26: WARNING: Denominator is negative for Process 26: DEpsilon ITUV i=26 mu=0 : -0.64286960258566 < 0
Process 27: WARNING: Denominator is negative for Process 27: DEpsilon ITUV i=27 mu=0 : -0.64531650010183 < 0
Process 28: WARNING: Denominator is negative for Process 28: DEpsilon ITUV i=28 mu=0 : -0.64540042370923 < 0
Process 29: WARNING: Denominator is negative for Process 29: DEpsilon ITUV i=29 mu=0 : -0.64550998314271 < 0
Process 30: WARNING: Denominator is negative for Process 30: DEpsilon ITUV i=30 mu=0 : -0.64801994690929 < 0
Process 31: WARNING: Denominator is negative for Process 31: DEpsilon ITUV i=31 mu=0 : -0.64803636669492 < 0
Process 32: WARNING: Denominator is negative for Process 32: DEpsilon ITUV i=32 mu=0 : -0.64935001888981 < 0
Process 33: WARNING: Denominator is negative for Process 33: DEpsilon ITUV i=33 mu=0 : -0.64940690446633 < 0
Process 34: WARNING: Denominator is negative for Process 34: DEpsilon ITUV i=34 mu=0 : -0.64944801505454 < 0
Process 35: WARNING: Denominator is negative for Process 35: DEpsilon ITUV i=35 mu=0 : -0.67196983994150 < 0
Process 36: WARNING: Denominator is negative for Process 36: DEpsilon ITUV i=36 mu=0 : -0.96184248772460 < 0
Process 36: WARNING: Denominator is negative for Process 36: DEpsilon ITUV i=36 mu=1 : -0.15683162981104 < 0
Process 37: WARNING: Denominator is negative for Process 37: DEpsilon ITUV i=37 mu=0 : -0.96223883459876 < 0
Process 37: WARNING: Denominator is negative for Process 37: DEpsilon ITUV i=37 mu=1 : -0.15722797668520 < 0
Process 38: WARNING: Denominator is negative for Process 38: DEpsilon ITUV i=38 mu=0 : -0.96252833411910 < 0
Process 38: WARNING: Denominator is negative for Process 38: DEpsilon ITUV i=38 mu=1 : -0.15751747620554 < 0
Process 39: WARNING: Denominator is negative for Process 39: DEpsilon ITUV i=39 mu=0 : -1.04025951110775 < 0
Process 39: WARNING: Denominator is negative for Process 39: DEpsilon ITUV i=39 mu=1 : -0.23524865319419 < 0
Process 40: WARNING: Denominator is negative for Process 40: DEpsilon ITUV i=40 mu=0 : -1.04027994006615 < 0
Process 40: WARNING: Denominator is negative for Process 40: DEpsilon ITUV i=40 mu=1 : -0.23526908215259 < 0
Process 41: WARNING: Denominator is negative for Process 41: DEpsilon ITUV i=41 mu=0 : -1.06618711493718 < 0
Process 41: WARNING: Denominator is negative for Process 41: DEpsilon ITUV i=41 mu=1 : -0.26117625702363 < 0
Process 42: WARNING: Denominator is negative for Process 42: DEpsilon ITUV i=42 mu=0 : -1.08534446287441 < 0
Process 42: WARNING: Denominator is negative for Process 42: DEpsilon ITUV i=42 mu=1 : -0.28033360496085 < 0
Process 43: WARNING: Denominator is negative for Process 43: DEpsilon ITUV i=43 mu=0 : -1.08586090799367 < 0
Process 43: WARNING: Denominator is negative for Process 43: DEpsilon ITUV i=43 mu=1 : -0.28085005008011 < 0
Skipped = 0 of 84672 LowestEV=-2.041832e+00 ... done in 2.7 sec
WARNING: Koopmans matrices have at least one negative eigenvalue (-2.041832e+00)
Please check your results carefully.
Process 46: WARNING: Denominator is negative for Process 46: DEpsilon ITUV i=46 mu=0 : -1.09741467789126 < 0
Process 46: WARNING: Denominator is negative for Process 46: DEpsilon ITUV i=46 mu=1 : -0.29240381997770 < 0
Process 47: WARNING: Denominator is negative for Process 47: DEpsilon ITUV i=47 mu=0 : -1.09760443338103 < 0
Process 47: WARNING: Denominator is negative for Process 47: DEpsilon ITUV i=47 mu=1 : -0.29259357546748 < 0
Process 45: WARNING: Denominator is negative for Process 45: DEpsilon ITUV i=45 mu=1 : -0.29206260728670 < 0
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NEVPT2 Results
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