Something wrong with the attach function. <div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年3月11日星期四 UTC+8 上午10:27:43<Allen Ben> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>#Generated by Multiwfn</div><div>&GLOBAL</div><div> PROJECT AA-HBT-COF(20210121)</div><div> PRINT_LEVEL LOW</div><div> RUN_TYPE ENERGY</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &SUBSYS</div><div> &CELL</div><div> A 36.96160000 0.00000000 0.00000000</div><div> B 0.00000000 3.84090000 0.00000000</div><div> C -18.47320000 0.00000000 31.99652098</div><div> &END CELL</div><div> &COORD</div><div> C 19.59714518 1.92045000 9.77813681</div><div> C 19.83402592 1.92045000 11.15270735</div><div> C -1.15517098 1.92045000 22.05424201</div><div> C -1.16936286 1.92045000 20.65951367</div><div> C 12.45189911 1.92045000 12.05180959</div><div> C 13.72646975 1.92045000 12.61878794</div><div> C 13.85468673 1.92045000 14.00743695</div><div> C 12.72145329 1.92045000 14.82430813</div><div> C 11.43838194 1.92045000 14.25924957</div><div> C 11.31441380 1.92045000 12.86324136</div><div> C 10.34762835 1.92045000 14.96669265</div><div> C 10.53018010 1.92045000 16.36046111</div><div> C 9.44871844 1.92045000 17.28484060</div><div> C 8.07643156 1.92045000 16.91656064</div><div> C 7.86356887 1.92045000 15.51255330</div><div> C 8.99788349 1.92045000 14.57921478</div><div> C 7.00010683 1.92045000 17.68223739</div><div> C 5.66642712 1.92045000 17.23940554</div><div> C 4.60233346 1.92045000 18.14714684</div><div> C 4.84438806 1.92045000 19.51851773</div><div> C 6.16199213 1.92045000 19.97254836</div><div> C 7.22793433 1.92045000 19.06672685</div><div> N 14.95708796 1.92045000 11.76384090</div><div> N 3.70489212 1.92045000 20.42369931</div><div> N 6.70835319 1.92045000 14.81502914</div><div> S 6.94599130 1.92045000 13.15376977</div><div> N 8.56401384 1.92045000 13.27375673</div><div> C 16.35495966 1.92045000 12.47448363</div><div> C 2.48134597 1.92045000 19.93031295</div><div> H 12.34888868 1.92045000 10.96904732</div><div> H 14.84868949 1.92045000 14.45090873</div><div> H 12.86105495 1.92045000 15.90387075</div><div> H 10.33537236 1.92045000 12.38553331</div><div> H 11.54542658 1.92045000 16.76521710</div><div> H 9.70141909 1.92045000 18.34968482</div><div> H 5.43183840 1.92045000 16.17776097</div><div> H 3.57748684 1.92045000 17.78398632</div><div> H 6.35777238 1.92045000 21.03931237</div><div> H 8.23892878 1.92045000 19.46540350</div><div> H 2.27853922 1.92045000 18.84755068</div><div> O 18.95925540 1.92045000 13.17424755</div><div> O 0.01703316 1.92045000 18.80307552</div><div> H 16.98711450 1.92045000 7.49742480</div><div> C 17.21192720 1.92045000 10.19441155</div><div> C 18.28415622 1.92045000 9.30266851</div><div> C 1.26636102 1.92045000 22.02384532</div><div> C 0.06509271 1.92045000 22.73320819</div><div> C 22.75607290 1.92045000 15.24378252</div><div> C 22.60974520 1.92045000 13.85705331</div><div> C 23.74852561 1.92045000 13.05170087</div><div> C 25.02309762 1.92045000 13.62443860</div><div> C 25.17552558 1.92045000 15.01788709</div><div> C 24.02787424 1.92045000 15.82259959</div><div> C 26.33367281 1.92045000 15.60854286</div><div> C 27.44989494 1.92045000 14.75391579</div><div> C -8.16951673 1.92045000 15.22810423</div><div> C -7.80234704 1.92045000 16.59979508</div><div> C -8.91227825 1.92045000 17.48577875</div><div> C 26.67348864 1.92045000 16.97063476</div><div> C -6.60059501 1.92045000 17.14885538</div><div> C -6.31732708 1.92045000 18.52502575</div><div> C -4.99824135 1.92045000 18.99249492</div><div> C -3.93137261 1.92045000 18.09723227</div><div> C -4.19689684 1.92045000 16.73002092</div><div> C -5.51487433 1.92045000 16.25999203</div><div> N 21.25328767 1.92045000 13.21872271</div><div> N -2.57734228 1.92045000 18.63157417</div><div> N -8.93857019 1.92045000 18.83475207</div><div> S -10.49690778 1.92045000 19.45900420</div><div> N 25.75948765 1.92045000 17.99868298</div><div> C 21.16993716 1.92045000 11.65377287</div><div> C -2.39277855 1.92045000 19.93735219</div><div> H 21.86932896 1.92045000 15.87379402</div><div> H 23.63572058 1.92045000 11.96989850</div><div> H 25.88876631 1.92045000 12.96435037</div><div> H 24.10371873 1.92045000 16.90888148</div><div> H 27.29273614 1.92045000 13.67275334</div><div> H -7.37354232 1.92045000 14.47682592</div><div> H -7.11958923 1.92045000 19.25838601</div><div> H -4.80042784 1.92045000 20.06085876</div><div> H -3.37060236 1.92045000 16.02737732</div><div> H -5.67517326 1.92045000 15.18554886</div><div> H -3.22941893 1.92045000 20.65407426</div><div> C 18.76586436 1.92045000 12.05148963</div><div> C 17.45675461 1.92045000 11.56866212</div><div> C 0.02876197 1.92045000 19.94279160</div><div> C 1.24422217 1.92045000 20.62815707</div><div> C 20.36696473 1.92045000 4.72844587</div><div> C 19.23872179 1.92045000 5.54819674</div><div> C 17.97153952 1.92045000 4.96458020</div><div> C 17.83038583 1.92045000 3.57529125</div><div> C 18.96102922 1.92045000 2.74690133</div><div> C 20.23264871 1.92045000 3.33819703</div><div> C 18.89363558 1.92045000 1.44880247</div><div> C 17.59486171 1.92045000 0.90966109</div><div> C -1.13906496 1.92045000 31.50761414</div><div> C -0.13394778 1.92045000 30.50420324</div><div> C 1.18884612 1.92045000 31.02222691</div><div> C 19.90356462 1.92045000 0.47418844</div><div> C -0.25937508 1.92045000 29.18946619</div><div> C 0.79103671 1.92045000 28.25612768</div><div> C 0.53604464 1.92045000 26.88091720</div><div> C -0.77306359 1.92045000 26.40448901</div><div> C -1.82495855 1.92045000 27.31798968</div><div> C -1.57255364 1.92045000 28.69384008</div><div> N 19.36456112 1.92045000 7.04147437</div><div> N -0.98741310 1.92045000 24.96528549</div><div> N 2.37035374 1.92045000 30.37077775</div><div> S 3.69086833 1.92045000 31.40746503</div><div> N 21.25180487 1.92045000 0.75159828</div><div> C 18.05003992 1.92045000 7.89578148</div><div> C 0.05138459 1.92045000 24.15321379</div><div> H 21.35671911 1.92045000 5.18119664</div><div> H 17.09089629 1.92045000 5.60323075</div><div> H 16.82511548 1.92045000 3.15581686</div><div> H 21.13566078 1.92045000 2.72930324</div><div> H 16.73658929 1.92045000 1.58638751</div><div> H -2.18774003 1.92045000 31.19404823</div><div> H 1.82788757 1.92045000 28.58441198</div><div> H 1.36307774 1.92045000 26.17571388</div><div> H -2.84703328 1.92045000 26.95386927</div><div> H -2.42361878 1.92045000 29.36960661</div><div> H 1.09083172 1.92045000 24.51925399</div><div> H 20.47314686 1.92045000 9.04957603</div><div> H -2.13654863 1.92045000 22.63369901</div><div> H 22.04631028 1.92045000 10.93289125</div><div> H 16.54132724 1.92045000 13.59404190</div><div> H 2.25946733 1.92045000 22.58346447</div><div> H 16.14234975 1.92045000 9.80053438</div><div> H 14.86386696 1.92045000 10.65836110</div><div> H 3.86852308 1.92045000 21.52117998</div><div> &END COORD</div><div> &KIND C </div><div> ELEMENT C </div><div> BASIS_SET 6-31G*</div><div> BASIS_SET AUX_FIT cFIT3</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &KIND N </div><div> ELEMENT N </div><div> BASIS_SET 6-31G*</div><div> BASIS_SET AUX_FIT cFIT3</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &KIND S </div><div> ELEMENT S </div><div> BASIS_SET 6-31G*</div><div> BASIS_SET AUX_FIT cFIT3</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &KIND H </div><div> ELEMENT H </div><div> BASIS_SET 6-31G*</div><div> BASIS_SET AUX_FIT cFIT3</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &KIND O </div><div> ELEMENT O </div><div> BASIS_SET 6-31G*</div><div> BASIS_SET AUX_FIT cFIT3</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &END SUBSYS</div><div><br></div><div> &DFT</div><div> BASIS_SET_FILE_NAME EMSL_BASIS_SETS</div><div> BASIS_SET_FILE_NAME BASIS_ADMM</div><div> POTENTIAL_FILE_NAME POTENTIAL</div><div># WFN_RESTART_FILE_NAME to_be_specified</div><div> CHARGE 0 #Net charge</div><div> MULTIPLICITY 1 #Spin multiplicity</div><div> &QS</div><div> EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value</div><div> EPS_PGF_ORB 1E-8 #If seeing "Kohn Sham matrix not 100% occupied" when using HF, MP2 or hybrid functional, uncomment this</div><div> METHOD GAPW</div><div> &END QS</div><div> &POISSON</div><div> PSOLVER ANALYTIC #The way to solve Poisson equation</div><div> &END POISSON</div><div> &AUXILIARY_DENSITY_MATRIX_METHOD</div><div> METHOD BASIS_PROJECTION</div><div> ADMM_PURIFICATION_METHOD MO_DIAG</div><div> &END AUXILIARY_DENSITY_MATRIX_METHOD</div><div> &XC</div><div> &XC_FUNCTIONAL</div><div> &LYP</div><div> SCALE_C 0.81</div><div> &END </div><div> &BECKE88</div><div> SCALE_X 0.72</div><div> &END</div><div> &VWN</div><div> FUNCTIONAL_TYPE VWN3 #Adapt Gaussian's B3LYP definition</div><div> SCALE_C 0.19</div><div> &END</div><div> &XALPHA</div><div> SCALE_X 0.08</div><div> &END</div><div> &END XC_FUNCTIONAL</div><div> &HF</div><div> FRACTION 0.20</div><div> &SCREENING</div><div> EPS_SCHWARZ 1E-8 #Important to improve scaling. The larger the value, the lower the cost and lower the accuracy</div><div> SCREEN_ON_INITIAL_P T #Screening on product between maximum of density matrix elements and ERI</div><div> &END SCREENING</div><div> &INTERACTION_POTENTIAL</div><div> POTENTIAL_TYPE TRUNCATED</div><div> CUTOFF_RADIUS 1.8290 #Cutoff radius for truncated 1/r potential</div><div> T_C_G_DATA t_c_g.dat</div><div> &END INTERACTION_POTENTIAL</div><div> &MEMORY</div><div> MAX_MEMORY 3000 #Memory(MB) per MPI process for calculating HF exchange</div><div> EPS_STORAGE_SCALING 0.1</div><div> &END MEMORY</div><div> &END HF</div><div> &END XC</div><div> &MGRID</div><div> CUTOFF 400 #Use 500 for high accuracy calculation</div><div> REL_CUTOFF 50 #Use 60 for high accuracy calculation</div><div> &END MGRID</div><div> &SCF</div><div> MAX_SCF 200 #Should be lower to a small value if enabling outer SCF</div><div> EPS_SCF 5E-6 #Convergence threshold of density matrix during SCF process</div><div> SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess</div><div> &OT</div><div> PRECONDITIONER FULL_ALL #Usually good but expensive for large system. Cheaper: FULL_SINGLE_INVERSE and FULL_KINETIC (default)</div><div> MINIMIZER DIIS #CG is worth to consider in difficult cases</div><div> #LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive</div><div> &END OT</div><div> #Uncomment following lines can enable outer SCF</div><div> #&OUTER_SCF</div><div> # MAX_SCF 20</div><div> # EPS_SCF 1E-6</div><div> #&END OUTER_SCF</div><div> &PRINT</div><div> &RESTART ON</div><div> &END RESTART</div><div> &END PRINT</div><div> &END SCF</div><div> &PRINT</div><div> &MO_MOLDEN</div><div> NDIGITS 8</div><div> GTO_KIND SPHERICAL</div><div> &END MO_MOLDEN</div><div> &END PRINT</div><div> &END DFT</div><div> &PROPERTIES</div><div> &LINRES</div><div> &LOCALIZE</div><div> &END</div><div> MAX_ITER 200</div><div> PRECONDITIONER FULL_ALL</div><div> &CURRENT</div><div> &END CURRENT</div><div> &NMR</div><div> &END</div><div> &END</div><div> &END</div><div>&END FORCE_EVAL</div><div><br></div></blockquote></div>