|
|
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 29 0 0.274653 -0.811399 0.543534
2 15 0 1.538172 1.301117 0.066449
3 15 0 -2.113493 -0.057491 -0.082968
4 8 0 -0.414683 0.944904 -2.188543
5 7 0 1.086020 -2.627743 0.158223
6 7 0 0.544756 -1.405464 2.389657
7 7 0 0.281898 -0.623876 3.479363
8 6 0 1.859140 1.589939 -1.713720
9 6 0 0.688032 2.773603 0.724812
10 6 0 -1.316559 1.934236 -1.849041
11 7 0 1.832620 -4.541532 1.060260
12 6 0 -3.365150 -0.064139 1.238992
13 6 0 1.315905 -3.351497 1.303343
14 7 0 1.926045 -4.547560 -0.291324
15 6 0 0.840668 1.323342 -2.642481
16 6 0 -2.251503 1.589024 -0.863388
17 6 0 3.185152 1.302190 0.844808
18 6 0 -2.756639 -1.251469 -1.310680
19 6 0 3.127862 1.917389 -2.206729
20 6 0 1.493815 -3.409421 -0.838221
21 6 0 0.683116 4.011483 0.075837
22 6 0 -1.326980 3.182412 -2.461737
23 6 0 2.343965 1.686089 -4.480265
24 6 0 1.019854 -2.707120 2.566027
25 6 0 -2.276723 4.120855 -2.062372
26 6 0 1.072216 1.359024 -4.011659
27 6 0 1.545646 -3.024338 -2.291267
28 6 0 3.832916 0.070014 1.000018
29 6 0 3.806945 2.474788 1.289076
30 6 0 0.007527 2.618896 1.942203
31 6 0 -3.024508 -0.924450 -2.641780
32 6 0 3.367328 1.971957 -3.578867
33 6 0 -0.000852 5.087671 0.640009
34 6 0 0.450723 -1.146521 4.670487
35 6 0 -3.200287 3.812826 -1.066371
36 6 0 -3.187117 2.551861 -0.473219
37 6 0 -2.914924 -2.575536 -0.876687
38 6 0 1.195287 -3.255161 3.816033
39 6 0 -0.677842 4.931741 1.849295
40 6 0 -2.937159 0.072328 2.564159
41 6 0 -0.670037 3.699298 2.502214
42 6 0 -4.731960 -0.192734 0.955672
43 6 0 -3.440859 -1.915966 -3.531694
44 6 0 0.893119 -2.466297 4.931581
45 6 0 -5.230945 -0.030856 3.313336
46 6 0 -5.660529 -0.173398 1.991902
47 6 0 0.263586 -2.262423 -2.637125
48 6 0 5.097214 0.012558 1.582233
49 6 0 5.069993 2.412358 1.873488
50 6 0 -3.600301 -3.229994 -3.097007
51 6 0 5.714576 1.183692 2.019369
52 6 0 -3.873002 0.090285 3.598688
53 6 0 -3.342521 -3.558446 -1.764500
54 6 0 1.689184 -4.265976 -3.175459
55 6 0 2.753974 -2.091385 -2.480225
56 1 0 2.299708 -5.361777 -0.765411
57 1 0 3.940406 2.115331 -1.511629
58 1 0 1.201241 4.132318 -0.874352
59 1 0 -0.596057 3.421463 -3.228967
60 1 0 2.531804 1.715360 -5.550128
61 1 0 -2.284680 5.101134 -2.531921
62 1 0 0.254201 1.130582 -4.690576
63 1 0 3.346389 -0.845643 0.663049
64 1 0 3.304972 3.434124 1.179463
65 1 0 0.025004 1.661234 2.464944
66 1 0 -2.918753 0.099898 -2.991001
67 1 0 4.359144 2.227096 -3.941382
68 1 0 -0.008907 6.047393 0.129377
69 1 0 0.223249 -0.469544 5.493056
70 1 0 -3.931869 4.550329 -0.748949
71 1 0 -3.905981 2.317410 0.307832
72 1 0 -2.711704 -2.835302 0.162684
73 1 0 1.566264 -4.273413 3.907650
74 1 0 -1.214246 5.772166 2.282711
75 1 0 -1.874300 0.147576 2.795674
76 1 0 -1.195686 3.575893 3.445903
77 1 0 -5.065663 -0.306433 -0.074502
78 1 0 -3.647718 -1.655182 -4.566616
79 1 0 1.004461 -2.826180 5.947243
80 1 0 -5.958832 -0.020753 4.120839
81 1 0 -6.719994 -0.271461 1.769744
82 1 0 -0.621926 -2.903338 -2.546584
83 1 0 0.322845 -1.890067 -3.667077
84 1 0 0.131375 -1.395785 -1.973828
85 1 0 5.594599 -0.946263 1.701893
86 1 0 5.550237 3.324462 2.218244
87 1 0 -3.929130 -3.997565 -3.792944
88 1 0 6.698202 1.138671 2.479963
89 1 0 -3.535965 0.190168 4.627364
90 1 0 -3.472407 -4.580420 -1.417464
91 1 0 2.626107 -4.800915 -2.975206
92 1 0 1.702654 -3.959374 -4.226972
93 1 0 0.849943 -4.957095 -3.032633
94 1 0 2.654325 -1.193602 -1.856906
95 1 0 2.809502 -1.773739 -3.528553
96 1 0 3.692062 -2.594967 -2.218183
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0567230 0.0530231 0.0490630
Leave Link 202 at Sat Dec 14 00:27:14 2024, MaxMem= 536870912 cpu: 4.0 elap: 0.1
(Enter /work/share/fhs200946/softwares/gaussian/16-hy/scripts/../app/g16/l301.exe)
Standard basis: 6-31(d') (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 939 symmetry adapted cartesian basis functions of A symmetry.
There are 936 symmetry adapted basis functions of A symmetry.
936 basis functions, 1828 primitive gaussians, 939 cartesian basis functions
210 alpha electrons 208 beta electrons
nuclear repulsion energy 9642.5193370582 Hartrees.
IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 96 NActive= 96 NUniq= 96 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 96.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346
------------------------------------------------------------------------------
GePol: Number of generator spheres = 96
GePol: Total number of spheres = 96
GePol: Number of exposed spheres = 96 (100.00%)
GePol: Number of points = 7105
GePol: Average weight of points = 0.11
GePol: Minimum weight of points = 0.51D-10
GePol: Maximum weight of points = 0.20615
GePol: Number of points with low weight = 478
GePol: Fraction of low-weight points (<1% of avg) = 6.73%
GePol: Cavity surface area = 746.638 Ang**2
GePol: Cavity volume = 775.637 Ang**3
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
PCM non-electrostatic energy = -0.0237878771 Hartrees.
Nuclear repulsion after PCM non-electrostatic terms = 9642.4955491811 Hartrees.
Leave Link 301 at Sat Dec 14 00:27:14 2024, MaxMem= 536870912 cpu: 10.3 elap: 0.2
(Enter /work/share/fhs200946/softwares/gaussian/16-hy/scripts/../app/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
PrsmSu: requested number of processors reduced to: 55 ShMem 1 Linda.
NBasis= 936 RedAO= T EigKep= 3.19D-04 NBF= 936
NBsUse= 936 1.00D-06 EigRej= -1.00D+00 NBFU= 936
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 907 905 906 907 907 MxSgAt= 96 MxSgA2= 96.
Leave Link 302 at Sat Dec 14 00:27:17 2024, MaxMem= 536870912 cpu: 139.4 elap: 2.2
(Enter /work/share/fhs200946/softwares/gaussian/16-hy/scripts/../app/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sat Dec 14 00:27:17 2024, MaxMem= 536870912 cpu: 10.1 elap: 0.2
(Enter /work/share/fhs200946/softwares/gaussian/16-hy/scripts/../app/g16/l401.exe)
Initial guess from the checkpoint file: "T-1-Y.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999983 0.005740 0.000596 -0.000564 Ang= 0.66 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0202 S= 1.0067
Generating alternative initial guess.
ExpMin= 4.73D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -4446.90167331304
Leave Link 401 at Sat Dec 14 00:27:23 2024, MaxMem= 536870912 cpu: 378.9 elap: 6.0
(Enter /work/share/fhs200946/softwares/gaussian/16-hy/scripts/../app/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 536870912 LenX= 535037348 LenY= 534154688
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.
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FMM levels: 10 Number of levels for PrismC: 9
Inv3: Mode=1 IEnd= 151443075.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4980.
Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 4514 343.
Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4980.
Iteration 1 A^-1*A deviation from orthogonality is 1.18D-12 for 3431 3402.
E= -4448.46122484925
DIIS: error= 4.21D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -4448.46122484925 IErMin= 1 ErrMin= 4.21D-04
ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 1.36D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.235 Goal= None Shift= 0.000
Gap= 1.347 Goal= None Shift= 0.000
RMSDP=3.80D-05 MaxDP=2.47D-03 OVMax= 3.29D-03
Cycle 2 Pass 1 IDiag 1:
RMSU= 3.79D-05 CP: 1.00D+00
E= -4448.46186625347 Delta-E= -0.000641404213 Rises=F Damp=F
DIIS: error= 1.17D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -4448.46186625347 IErMin= 2 ErrMin= 1.17D-04
ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 1.36D-03
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
Coeff-Com: -0.160D+00 0.116D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.160D+00 0.116D+01
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.229 Goal= None Shift= 0.000
RMSDP=9.07D-06 MaxDP=5.29D-04 DE=-6.41D-04 OVMax= 1.11D-03
Cycle 3 Pass 1 IDiag 1:
RMSU= 7.01D-06 CP: 1.00D+00 1.15D+00
E= -4448.46190092779 Delta-E= -0.000034674325 Rises=F Damp=F
DIIS: error= 7.02D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -4448.46190092779 IErMin= 3 ErrMin= 7.02D-05
ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 5.43D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.809D-01 0.466D+00 0.615D+00
Coeff: -0.809D-01 0.466D+00 0.615D+00
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.229 Goal= None Shift= 0.000
RMSDP=3.22D-06 MaxDP=2.81D-04 DE=-3.47D-05 OVMax= 3.38D-04
Cycle 4 Pass 1 IDiag 1:
RMSU= 2.93D-06 CP: 1.00D+00 1.17D+00 8.45D-01
E= -4448.46190467533 Delta-E= -0.000003747535 Rises=F Damp=F
DIIS: error= 4.09D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -4448.46190467533 IErMin= 4 ErrMin= 4.09D-05
ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 1.59D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.120D-02-0.484D-01 0.282D+00 0.768D+00
Coeff: -0.120D-02-0.484D-01 0.282D+00 0.768D+00
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.229 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=1.44D-04 DE=-3.75D-06 OVMax= 1.77D-04
Cycle 5 Pass 1 IDiag 1:
RMSU= 8.16D-07 CP: 1.00D+00 1.18D+00 9.88D-01 9.00D-01
E= -4448.46190560816 Delta-E= -0.000000932829 Rises=F Damp=F
DIIS: error= 1.95D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -4448.46190560816 IErMin= 5 ErrMin= 1.95D-05
ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 3.01D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.552D-02-0.542D-01 0.665D-01 0.290D+00 0.692D+00
Coeff: 0.552D-02-0.542D-01 0.665D-01 0.290D+00 0.692D+00
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.229 Goal= None Shift= 0.000
RMSDP=5.09D-07 MaxDP=1.03D-04 DE=-9.33D-07 OVMax= 1.32D-04
Cycle 6 Pass 1 IDiag 1:
RMSU= 4.50D-07 CP: 1.00D+00 1.18D+00 1.01D+00 9.66D-01 1.03D+00
E= -4448.46190577036 Delta-E= -0.000000162208 Rises=F Damp=F
DIIS: error= 1.94D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -4448.46190577036 IErMin= 6 ErrMin= 1.94D-05
ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.67D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.221D-02-0.141D-01-0.125D-01 0.453D-02 0.275D+00 0.745D+00
Coeff: 0.221D-02-0.141D-01-0.125D-01 0.453D-02 0.275D+00 0.745D+00
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.229 Goal= None Shift= 0.000
RMSDP=4.10D-07 MaxDP=1.13D-04 DE=-1.62D-07 OVMax= 1.40D-04
Cycle 7 Pass 1 IDiag 1:
RMSU= 2.27D-07 CP: 1.00D+00 1.18D+00 1.02D+00 9.89D-01 1.33D+00
CP: 1.49D+00
E= -4448.46190589821 Delta-E= -0.000000127849 Rises=F Damp=F
DIIS: error= 1.82D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -4448.46190589821 IErMin= 7 ErrMin= 1.82D-05
ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 1.07D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.999D-03 0.117D-01-0.204D-01-0.782D-01-0.140D+00 0.136D+00
Coeff-Com: 0.109D+01
Coeff: -0.999D-03 0.117D-01-0.204D-01-0.782D-01-0.140D+00 0.136D+00
Coeff: 0.109D+01
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.229 Goal= None Shift= 0.000
RMSDP=5.85D-07 MaxDP=1.67D-04 DE=-1.28D-07 OVMax= 2.09D-04
Cycle 8 Pass 1 IDiag 1:
RMSU= 1.39D-07 CP: 1.00D+00 1.18D+00 1.02D+00 1.02D+00 1.70D+00
CP: 2.43D+00 1.89D+00
E= -4448.46190606980 Delta-E= -0.000000171583 Rises=F Damp=F
DIIS: error= 1.69D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -4448.46190606980 IErMin= 8 ErrMin= 1.69D-05
ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 7.71D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.304D-02 0.215D-01 0.840D-02-0.341D-01-0.380D+00-0.881D+00
Coeff-Com: 0.296D+00 0.197D+01
Coeff: -0.304D-02 0.215D-01 0.840D-02-0.341D-01-0.380D+00-0.881D+00
Coeff: 0.296D+00 0.197D+01
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.229 Goal= None Shift= 0.000
RMSDP=1.52D-06 MaxDP=4.39D-04 DE=-1.72D-07 OVMax= 5.48D-04
Cycle 9 Pass 1 IDiag 1:
RMSU= 9.19D-07 CP: 1.00D+00 1.18D+00 1.03D+00 1.11D+00 2.63D+00
CP: 3.00D+00 3.00D+00 3.00D+00
E= -4448.46190646000 Delta-E= -0.000000390206 Rises=F Damp=F
DIIS: error= 1.32D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -4448.46190646000 IErMin= 9 ErrMin= 1.32D-05
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 6.61D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.562D-04-0.103D-01 0.542D-01 0.149D+00 0.550D-02-0.104D+01
Coeff-Com: -0.213D+01 0.157D+01 0.240D+01
Coeff: -0.562D-04-0.103D-01 0.542D-01 0.149D+00 0.550D-02-0.104D+01
Coeff: -0.213D+01 0.157D+01 0.240D+01
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.229 Goal= None Shift= 0.000
RMSDP=4.13D-06 MaxDP=1.19D-03 DE=-3.90D-07 OVMax= 1.48D-03
Cycle 10 Pass 1 IDiag 1:
RMSU= 2.52D-06 CP: 1.00D+00 1.18D+00 1.07D+00 1.32D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00
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发表于 Post on 2024-12-14 09:46:33
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发表于 Post on 2024-12-15 01:41:50