Gaussian 09 15-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(O4Os)] RB3LYP GenECP SP #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym 254.22760000000002 0 1 AuxInfo=1/0/N:1;3;4;5;2/rA:5O1OsO1O1O1/rB:s1;s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3954.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym 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=1,74=-5/1,2,3 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 5 16 190 16 16 16 15.9949146 189.9586000 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0.0000000 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2498 LenC2= 590 LenP2D= 2036. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 108 RedAO= T EigKep= 1.25D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 (5D, 7F) 1 3 4 5 6-31+g* 2 sdd 1 8 No pseudopotential on this center. 2 76 16 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 13.8757540 6.9378770 885.40571900 25.96704000 0.00000000 0.00000000 P - H 2 2 10.1937930 5.0968960 320.08390200 26.14876500 0.00000000 0.00000000 D - H 2 2 7.0992380 3.5496190 115.04484300 13.62257500 0.00000000 0.00000000 F - H 2 2.7670750 18.90945700 0.00000000 G - H 2 4.3499050 -19.02759500 0.00000000 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 8 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= 4 5 5 5 1.00e+00 60 F Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 76. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 5 MxSgA2= 5. 0 0 0 0 0 254.22760000000002 AuxInfo=1/0/N:1;3;4;5;2/rA:5O1OsO1O1O1/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 1.719489 0.000000 2.807950 1.719545 0.000000 2.807837 1.719512 2.808036 0.000000 2.807933 1.719518 2.807872 2.808118 0.000000 O4Os C1 1 C1 1 C1 1 0 0 0 0 0 254.22760000000002 AuxInfo=1/0/N:1;3;4;5;2/rA:5O1OsO1O1O1/rB:s1;s2;s2;s2;/rC:;;;;; 4.0076574 4.0072251 4.0070804 1 Closed 1 1 1 -389.873230330565 -390.478200743795 -0.604970413229 -389.179775386566 1.298425357229 -391.579852323664 -2.400076937098 -391.593736636414 -0.013884312751 -391.592986908735 0.000749727679 -391.594323320687 -0.001336411952 -391.594440973462 -0.000117652775 -391.594442780420 -0.000001806958 -391.594445328191 -0.000002547771 -391.594445349616 -0.000000021426 -391.594445349601 0.000000000015 -391.594445349645 -0.000000000043 -391.594445349652 -0.000000000007 -391.594445350 14 3.294909963803e+02 -1.353514879953e+03 4.024953728451e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=18320596. IVT= 59757 IEndB= 59757 NGot= 419430400 MDV= 402045203 LenX= 402045203 LenY= 402031537 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT34.300S 2017-02-15T17:04:50.000+01:00 -19.25949 -19.25945 -19.25945 -19.25945 -3.72354 -2.15108 -2.15107 -2.15107 -1.03945 -1.01865 -1.01863 -1.01863 -0.55186 -0.55185 -0.54665 -0.54665 -0.54664 -0.46368 -0.40963 -0.40963 -0.40962 -0.37675 -0.37674 -0.37674 -0.18254 -0.18253 -0.10090 -0.10087 -0.10086 -0.03239 0.02254 0.02254 0.02255 0.04247 0.09486 0.09487 0.09487 0.09809 0.09810 0.18514 0.18514 0.18517 0.18618 0.20281 0.20283 0.20284 0.22805 0.22806 0.22806 0.24120 0.31031 0.31032 0.31032 0.31958 0.31959 0.36791 0.36794 0.36795 0.44972 0.54413 0.54417 0.54676 0.54679 0.54681 1.10642 1.10644 1.10647 1.13697 1.13698 1.13700 1.22179 1.24119 1.24120 1.24121 1.29002 1.29003 1.29004 1.30282 1.30286 1.54642 1.54643 1.54644 1.61979 1.65050 1.65051 1.65052 1.70755 1.70756 1.70756 1.71457 1.71458 1.78600 1.89118 1.89122 1.89124 1.93438 1.93439 1.93441 2.11771 2.11781 2.62549 2.62555 2.62567 2.66858 48.83207 48.83211 48.83222 159.25972 1-A. Mulliken charges: 1 1 2 3 4 5 O Os O O O -0.481226 1.924919 -0.481210 -0.481239 -0.481244 0.00000 -0.0003 0.0002 -0.0001 0.0004 -47.7576 -47.7566 -47.7560 -0.0001 -0.0001 0.0002 -0.0009 0.0002 0.0007 -0.0001 -0.0001 0.0002 1.0720 2.3759 -1.8595 -3.4632 0.1269 3.2176 2.3891 -2.5010 -1.3598 4.0205 -178.9817 -179.9675 -179.4390 -1.6113 -1.4860 1.8013 1.7537 0.8677 -2.2506 -61.2297 -61.7452 -60.7254 0.4984 0.6172 -0.1905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (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-KIMIK2050 MALVAREZ 2017-02-15T00:00:00.000+01:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: 0 1 Version=EM64L-G09RevD.01 State=1-A HF=-391.5944453 RMSD=4.256e-09 Dipole=0.0000333,0.000124,0.0000527 Quadrupole=0.0004897,0.0000435,-0.0005332,-0.0002129,-0.0002102,-0.0002307 PG=C01 [X(O4Os1)] @ 0 0.765754 -0.004088 0.000295 0 -0.953725 0.001692 0.000017 0 -1.532338 -1.61758 -0.00016 0 -1.52424 0.814165 1.403983 0 -1.523935 0.814072 -1.404135