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[求助] Annihilation of the first spin contaminant 已有1人參與

輸入文件：
%Chk=1C4NCH3CH2CH2COO-CO2.chk
%nprocs=4
%mem=1500MB
# B3LYP/6-31++G(d,p) Opt Freq

1C4NCH3CH2CH2COO-CO2

  0  2
C 0 7.051887 0.220473 -0.314182
O 0 7.051887 0.220473 0.855188
O 0 7.051887 0.220473 -1.483551
N 0 3.562410 0.121345 -0.242184
C 0 3.562410 1.574320 -0.242184
C 0 4.947910 2.259510 -0.242184
C 0 5.777920 2.015320 -1.508230
C 0 7.126310 2.745900 -1.487390
H 0 3.855270 -0.316559 0.633737
H 0 4.015020 -0.302415 -1.044700
H 0 3.001140 1.899060 0.639550
H 0 3.000000 1.907900 -1.125550
H 0 5.499410 1.920260 0.643325
H 0 4.782730 3.339660 -0.123498
H 0 5.202460 2.337050 -2.387980
H 0 5.957450 0.938527 -1.635170
H 0 7.698760 2.554790 -2.401410
H 0 7.737450 2.424790 -0.635929
H 0 6.986300 3.829660 -1.401960
C 0 6.198110 -1.295940 2.074740
O 0 5.163620 -0.546488 1.918480
O 0 6.512400 -1.536670 3.256130
C 0 6.947800 -1.838090 0.879186
C 0 8.269000 -2.535770 1.227080
C 0 8.975390 -3.088820 -0.015766
H 0 6.269990 -2.532720 0.362934
H 0 7.112760 -1.004460 0.184574
H 0 8.925320 -1.827270 1.745280
H 0 8.073460 -3.344680 1.939180
H 0 9.917070 -3.577290 0.254474
H 0 8.353530 -3.829310 -0.532731
H 0 9.208010 -2.291600 -0.731799
輸出文件：
Rotational constants (GHZ):    0.5901915    0.2526108    0.2087757
Standard basis: 6-31++G(d,p) (6D, 7F)
There are 374 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
374 basis functions, 592 primitive gaussians, 374 cartesian basis functions
56 alpha electrons    55 beta electrons
   nuclear repulsion energy    843.0713300026 Hartrees.
NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 374 RedAO= T  NBF= 374
NBsUse= 374 1.00D-06 NBFU= 374
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A)
Beta  Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A)
<S**2> of initial guess= 0.7569
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Restarting incremental Fock formation.
SCF Done:  E(UB+HF-LYP) =  -709.481159903    A.U. after 20 cycles
         Convg  = 0.5049D-08          -V/T =  2.0096
         S**2 = 0.7568
Annihilation of the first spin contaminant:
S**2 before annihilation    0.7568, after    0.7500

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2樓2019-01-20 23:15:22