Gaussian 09 6-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 4 CS[SG(HeIn),X(Cl2)] RB3LYP GenECP SP #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm) 189.72660199999999 1 1 AuxInfo=1/1/N:3;4;1;2/rA:4HeIn2ClCl/rB:;s2;s2;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8092.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym empiric 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,70=2201,72=1,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Bitartekari zentralaren dobletea base handiagoa erabiliz: 1 2 3 4 4 115 35 35 4.0026033 114.9041000 34.9688527 34.9688527 0 9 3 3 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1251 LenC2= 166 LenP2D= 982. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 54 RedAO= T EigKep= 7.93D-04 NBF= 30 24 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 30 24 (5D, 7F) 3 4 1 6-31+g* 2 sdd 1 2 No pseudopotential on this center. 2 49 3 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 1.4350910 0.6958050 29.16521900 -4.19080600 0.00000000 0.00000000 P - G 2 2 1.4408320 0.7013920 36.99054200 -3.36582000 0.00000000 0.00000000 D - G 2 0.9612360 20.00053100 0.00000000 F - G 2 0.8843690 -6.01909200 0.00000000 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 4 4 3 1.78e+00 60 F Grimme-D3 -0.0011692172 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 189.72660199999999 AuxInfo=1/1/N:3;4;1;2/rA:4HeIn2ClCl/rB:;s2;s2;/rC:;;;; 0.000000 3.079749 0.000000 3.805688 2.211333 0.000000 3.805688 2.211333 4.422521 0.000000 Cl2HeIn(1+) CS 2 CS 2 CS 2 0 0 0 0 189.72660199999999 AuxInfo=1/1/N:3;4;1;2/rA:4HeIn2ClCl/rB:;s2;s2;/rC:;;;; 13.5366304 1.4778334 1.3323768 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 49. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 56 56 56 56 56 MxSgAt= 4 MxSgA2= 4. 1 = 3.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A") (A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A') Closed 1 1 1 -925.056099617644 -925.065984001132 -0.009884383488 -925.074974696816 -0.008990695683 -925.075954623513 -0.000979926697 -925.075963993073 -0.000009369561 -925.075964370309 -0.000000377236 -925.075964371361 -0.000000001052 -925.075964371363 -0.000000000002 -925.075964371368 -0.000000000005 -925.075964371 9 9.222088079270e+02 -2.329978548863e+03 4.132194959536e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=4739402. IVT= 28782 IEndB= 28782 NGot= 419430400 MDV= 418845656 LenX= 418845656 LenY= 418842079 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. PT12.900S Thu Apr 6 16:51:30 2017 -101.58140 -101.58136 -9.51389 -9.51379 -7.27575 -7.27575 -7.26757 -7.26756 -7.26756 -7.26755 -0.87391 -0.87273 -0.66881 -0.49392 -0.44237 -0.38899 -0.38891 -0.37652 -0.37648 -0.16885 -0.08175 -0.07848 0.01438 0.04439 0.07146 0.08393 0.08419 0.08616 0.08660 0.10516 0.16516 0.16677 0.17277 0.31817 0.56185 0.57206 0.57281 0.59851 0.61628 0.61657 0.68340 0.78784 0.78785 0.81166 0.81607 0.81608 0.81609 0.81610 0.82102 0.82153 0.85453 1.21883 1.62444 5.59767 1-A'. Mulliken charges: 1 1 2 3 4 He In Cl Cl 0.021831 0.844115 0.067027 0.067027 1.00000 1-A'. -0.0458 -0.1917 0.0000 0.1971 -32.3017 -31.9634 -38.8607 0.0582 0.0000 0.0000 2.0736 2.4118 -4.4854 0.0582 0.0000 0.0000 -0.4591 -0.7825 0.0000 0.0578 -0.6567 0.0000 -0.0740 -0.3363 0.0000 0.0000 -41.5140 -92.8456 -745.7190 -4.6928 0.0000 -3.9678 0.0000 0.0000 0.0000 -23.0257 -142.1741 -151.4787 0.0000 0.0000 -1.5725 (A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A") GINC-KIMIK2017 MBESORA 2017-04-06T00:00:00.000+02:00 0 Bitartekari zentralaren dobletea basehandiagoa erabiliz: 1 1 Version=EM64L-G09RevD.01 State=1-A' HF=-925.0759644 RMSD=8.583e-10 Dipole=-0.0774779,0.0027992,0. Quadrupole=1.8000631,1.5347145,-3.3347776,0.0087757,0.,0. PG=CS [SG(He1In1),X(Cl2)] @ 0 1.67415185 0.02855487 -0.00000006 0 -1.40369769 -0.07959892 -0.00000006 0 -1.42118662 -0.08311879 2.21126056 0 -1.42118662 -0.08311879 -2.21126067