Gaussian 09 15-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(CH10O6Rh)] RB3LYP GenECP SP #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym 210.91260000000005 3 1 AuxInfo=1/0/N:1,2;4;5;6;7;8;3/CRV:1.1,2.1;;;;;;/rA:18C2O1RhO3O3O3O3O3HHHHHHHHHH/rB:s1;s1;s3;s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31640.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 6 7 8 9 10 11 12 13 14 15 16 17 18 12 16 103 16 16 16 16 16 1 1 1 1 1 1 1 1 1 1 12.0000000 15.9949146 102.9048000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 2415 NPrTT= 10752 LenC2= 2388 LenP2D= 8016. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 182 RedAO= T EigKep= 8.42D-05 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 (5D, 7F) 9 10 11 12 13 14 15 16 17 18 1 2 4 5 6 7 8 6-31+g* 3 sdd 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 45 17 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.7200000 5.8200000 225.34775400 32.82318900 0.00000000 0.00000000 P - G 2 2 10.4200000 5.4500000 158.70941200 26.44410000 0.00000000 0.00000000 D - G 2 2 8.8200000 3.8700000 62.75862600 10.97871900 0.00000000 0.00000000 F - G 2 2 12.3100000 6.1600000 -30.09345600 -5.21848200 0.00000000 0.00000000 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 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 18 18 18 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 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 18 MxSgA2= 18. 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.91260000000005 AuxInfo=1/0/N:1,2;4;5;6;7;8;3/CRV:1.1,2.1;;;;;;/rA:18C2O1RhO3O3O3O3O3HHHHHHHHHH/rB:s1;s1;s3;s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.124413 0.000000 1.973518 3.097931 0.000000 4.073937 5.198125 2.101299 0.000000 2.920644 3.797671 2.076499 2.957122 0.000000 2.973586 3.862395 2.071143 2.829184 3.045745 0.000000 2.976342 3.865975 2.071436 2.826977 2.804021 4.128835 0.000000 2.927551 3.806244 2.071177 2.816781 4.143774 2.797155 3.046275 0.000000 4.698553 5.809625 2.774739 0.983315 3.349936 3.797529 2.786879 3.439583 0.000000 4.701396 5.812513 2.777077 0.983321 3.423775 2.795336 3.794404 3.367388 1.603208 0.000000 3.842060 4.746818 2.692117 2.873133 0.984799 3.306165 3.393290 4.665166 3.177312 3.130135 0.000000 2.986677 3.624792 2.764294 3.912615 0.984812 3.474047 3.496897 4.808107 4.334614 4.320562 1.587988 0.000000 3.238851 3.960142 2.736870 3.602629 3.137862 0.985060 4.768704 3.712534 4.539148 3.485090 3.351620 3.312777 0.000000 3.350926 4.127250 2.673262 3.348205 3.984049 0.986284 4.676785 2.643997 4.323516 3.258298 4.277308 4.401227 1.587439 0.000000 3.338552 4.109831 2.680187 3.417146 2.665553 4.686098 0.986039 3.983860 3.267198 4.337217 3.234134 3.221486 5.185590 5.353044 0.000000 3.265104 3.994227 2.735776 3.541113 3.729716 4.765030 0.984971 3.124170 3.456460 4.519206 4.369888 4.342589 5.457314 5.170210 1.587606 0.000000 3.020009 3.665034 2.766579 3.765834 4.816233 3.524721 3.448537 0.984914 4.314905 4.350226 5.448316 5.380991 4.357235 3.248375 4.371891 3.267622 0.000000 3.846910 4.760613 2.664134 2.651386 4.637978 3.346180 3.307610 0.985706 3.117665 3.145982 5.014688 5.417253 4.320158 3.168007 4.279809 3.344662 1.594275 0.000000 CH10O6Rh(3+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.91260000000005 AuxInfo=1/0/N:1,2;4;5;6;7;8;3/CRV:1.1,2.1;;;;;;/rA:18C2O1RhO3O3O3O3O3HHHHHHHHHH/rB:s1;s1;s3;s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 1.5237512 1.1480307 1.0906810 1 Closed 1 1 1 -603.703096751083 -603.949224529092 -0.246127778008 -603.948896764274 0.000327764818 -602.357974632656 1.590922131618 -604.829322053202 -2.471347420547 -604.870836464226 -0.041514411023 -604.877294408953 -0.006457944727 -604.878070686214 -0.000776277262 -604.878110255286 -0.000039569071 -604.878115270235 -0.000005014949 -604.878115509829 -0.000000239595 -604.878115536229 -0.000000026399 -604.878115539823 -0.000000003594 -604.878115540035 -0.000000000212 -604.878115540043 -0.000000000007 -604.878115540067 -0.000000000024 -604.878115540080 -0.000000000014 -604.878115540 17 5.316830347995e+02 -2.533028889489e+03 8.078872165292e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=142395696. IVT= 131733 IEndB= 131733 NGot= 419430400 MDV= 280629137 LenX= 280629137 LenY= 280591832 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT208.800S 2017-02-15T16:48:55.000+01:00 -19.77704 -19.73423 -19.73309 -19.73091 -19.73069 -19.70883 -10.84832 -3.88656 -2.63507 -2.63353 -2.62994 -1.67604 -1.58284 -1.57614 -1.57441 -1.57217 -1.55537 -1.10130 -1.09857 -1.09403 -1.08947 -1.08890 -1.07824 -1.04311 -1.03821 -1.02106 -0.99404 -0.98808 -0.98353 -0.97832 -0.96587 -0.92508 -0.91295 -0.90044 -0.88821 -0.88633 -0.84524 -0.83989 -0.83832 -0.65655 -0.64195 -0.54885 -0.54453 -0.47993 -0.43681 -0.43149 -0.41369 -0.40078 -0.36728 -0.36541 -0.35994 -0.34930 -0.34166 -0.33361 -0.29963 -0.28738 -0.27682 -0.27592 -0.27260 -0.25948 -0.25516 -0.25070 -0.24860 -0.24108 -0.23909 -0.23681 -0.23296 -0.22951 -0.22325 -0.21839 -0.19678 -0.19066 -0.17535 -0.16986 -0.15616 -0.15012 -0.13892 -0.12817 -0.12726 -0.10952 -0.09966 -0.09546 -0.08692 -0.07825 -0.06968 -0.06343 -0.05548 -0.04936 -0.04420 -0.02213 -0.00910 -0.00357 0.01059 0.02649 0.03060 0.08210 0.10027 0.12432 0.13825 0.29040 0.31462 0.34718 0.42191 0.43507 0.44082 0.47560 0.50994 0.55077 0.56448 0.58290 0.59411 0.59957 0.60850 0.62037 0.62864 0.64007 0.64883 0.66583 0.67567 0.68382 0.69475 0.73825 0.74322 0.75317 0.76222 0.76384 0.77497 0.79191 0.79444 0.80424 0.82957 0.84591 0.86321 0.87675 0.89602 0.97829 0.99884 1.02254 1.05818 1.07190 1.13899 1.15107 1.16149 1.18247 1.19532 1.20372 1.25229 1.29462 1.33469 1.35339 1.38434 1.40443 1.41063 1.44587 1.45741 1.46879 1.49064 1.53137 1.59522 1.63602 1.65841 1.70129 1.73288 1.77537 1.82427 1.84186 1.96134 2.00034 2.09750 2.10218 2.11011 2.11931 2.13203 2.13713 2.14749 2.25671 2.47520 2.84697 36.56945 36.67961 36.89252 48.10092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C O Rh O O O O O H H H H H H H H H H 0.230093 0.021944 0.562653 -0.722430 -0.837418 -0.751516 -0.753888 -0.826988 0.599726 0.601974 0.607751 0.616087 0.603135 0.611907 0.610333 0.604371 0.613236 0.609029 3.00000 -2.4876 0.3586 0.2664 2.5274 -21.8803 -17.0041 -13.5754 -0.0950 -0.1267 2.2100 -4.3937 0.4825 3.9112 -0.0950 -0.1267 2.2100 -50.1710 1.8327 0.2838 -7.4414 2.6941 2.7148 -3.3559 0.7652 0.9308 -1.7128 -337.3495 -204.0386 -131.9094 -7.9668 -6.4323 5.2087 4.6556 2.9572 4.5523 -136.3023 -128.3451 18.2649 12.0208 2.4292 1.9094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-KIMIK2048 MALVAREZ 2017-02-15T00:00:00.000+01:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: 3 1 Version=EM64L-G09RevD.01 State=1-A HF=-604.8781155 RMSD=5.158e-09 Dipole=-0.9839365,0.0439597,0.1367391 Quadrupole=-3.2502476,-0.2210538,3.4713014,0.0440622,-0.3525072,-0.9400131 PG=C01 [X(C1H10O6Rh1)] @ 0 1.04168 -0.017976 0.00147 0 2.166033 -0.029598 0.001159 0 -0.931741 0.001565 -0.000135 0 -3.03117 0.01008 -0.088352 0 -1.010866 0.455539 2.024586 0 -1.118868 -2.041455 0.28392 0 -1.081759 2.048229 -0.28211 0 -1.032419 -0.45462 -2.017939 0 -3.579406 0.826363 -0.093706 0 -3.598781 -0.759483 0.140799 0 -1.847938 0.286794 2.515162 0 -0.267736 0.344556 2.661214 0 -0.730743 -2.515649 1.05518 0 -1.004848 -2.62262 -0.504751 0 -0.923223 2.635856 0.493669 0 -0.724041 2.508233 -1.076214 0 -0.317398 -0.309762 -2.679616 0 -1.897115 -0.299287 -2.464917