Gaussian 09 24-Sep-2019 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14N2O3Os)] RB3LYP GenECP SP #p b3lyp/genecp 5d 7f empiricaldispersion=gd3 scf=(maxcyc=1000,conver=8,nosym) scrf=pcm 350.31649999999996 2 1 AuxInfo=1/0/N:14,21,8,11,9,10,5,6,7;2;3;4;1/E:(1,2)(3,4)(5,6)(8,9);;;;/CRV:7.2;;;;/rA:27OsO1O1O1C3NNCCCCHHCHHHHHHCHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s7s9;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21114.inp" -scrdir="/scratch/" mem=10000mb nproc=12 #p b3lyp/genecp 5d 7f empiricaldispersion=gd3 scf=(maxcyc=1000,conver= 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=1000,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 imnet2-anti-oso3_aq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 190 16 16 16 12 14 14 12 12 12 12 1 1 12 1 1 1 1 1 1 12 1 1 1 1 1 1 189.9586000 15.9949146 15.9949146 15.9949146 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 1 1 0 1 1 1 1 1 1 0 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 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= 5253 NPrTT= 24800 LenC2= 5111 LenP2D= 16735. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 280 RedAO= T EigKep= 2.72D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 (5D, 7F) 12 13 15 16 17 18 19 20 22 23 24 25 26 27 5 8 9 10 11 14 21 6 7 2 3 4 6-31+g* 1 sdd 1 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 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 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. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 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=131 27 27 27 1.00e+00 60 F Grimme-D3 -0.0348762114 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.31649999999996 AuxInfo=1/0/N:14,21,8,11,9,10,5,6,7;2;3;4;1/E:(1,2)(3,4)(5,6)(8,9);;;;/CRV:7.2;;;;/rA:27OsO1O1O1C3NNCCCCHHCHHHHHHCHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s7s9;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.697391 0.000000 1.718301 2.882290 0.000000 1.705282 2.904580 2.863424 0.000000 2.086962 3.038908 2.906302 2.967293 0.000000 3.017064 3.953011 3.144248 4.067488 1.331643 0.000000 3.000846 3.788317 4.110863 3.309523 1.324739 2.241124 0.000000 3.430388 4.241062 2.852239 4.760809 2.513870 1.463887 3.651999 0.000000 4.300289 5.220377 4.560182 5.033637 2.298031 1.492619 2.384386 2.600114 0.000000 4.290956 5.139303 5.059856 4.628083 2.296532 2.388432 1.491341 3.808168 1.547970 0.000000 3.354107 3.912216 4.821010 3.076836 2.505751 3.661875 1.481341 5.002764 3.824635 2.624064 0.000000 3.099327 4.152506 2.049173 4.325907 2.792215 2.086337 4.026374 1.113879 3.329985 4.388334 5.234745 0.000000 4.462176 5.329731 3.771738 5.670689 3.334561 2.065674 4.288423 1.092458 2.617269 4.075398 5.722743 1.770876 0.000000 3.743906 3.920672 3.298857 5.353716 3.197592 2.499916 4.341366 1.531986 3.630310 4.683857 5.561149 2.179633 2.195972 0.000000 4.848192 5.987557 4.836741 5.427690 3.028118 2.123079 3.157488 2.899272 1.094873 2.224288 4.523862 3.429721 2.604706 4.188250 0.000000 5.008541 5.673021 5.229056 5.931796 3.027134 2.106587 3.128611 2.849692 1.095316 2.221949 4.534407 3.808118 2.682971 3.541656 1.782000 0.000000 5.019054 5.586092 5.920673 5.410363 3.045896 3.153059 2.115451 4.506264 2.220760 1.093815 2.932765 5.231214 4.740412 5.138545 2.992860 2.413954 0.000000 4.810238 5.856547 5.534677 4.801852 3.006367 3.139319 2.117125 4.515624 2.221466 1.094710 2.874261 4.934815 4.686096 5.578444 2.417947 3.009588 1.780126 0.000000 3.363135 4.235173 4.734298 2.558951 2.898106 4.047221 2.094384 5.327025 4.268102 3.146033 1.104622 5.350595 6.033084 6.066836 4.753397 5.142529 3.683063 3.073041 0.000000 2.985910 3.119199 4.633719 2.870429 2.686195 3.962151 2.085665 5.137403 4.429917 3.436627 1.099634 5.333896 5.996986 5.427303 5.233541 5.039418 3.660674 3.878484 1.774653 0.000000 4.852971 5.213908 6.310618 4.535630 3.764106 4.715494 2.509617 6.135234 4.459981 2.984431 1.523804 6.523905 6.726464 6.652527 5.160954 4.991011 2.802495 3.071508 2.181847 2.171300 0.000000 4.450992 4.604789 3.640961 6.069385 4.182325 3.423035 5.379398 2.149864 4.519014 5.689663 6.593819 2.480999 2.522029 1.094046 4.914118 4.393689 6.177568 6.533785 7.032604 6.436320 7.728210 0.000000 4.466679 4.462818 4.294562 6.038772 3.545880 2.790642 4.461973 2.174536 3.558233 4.595982 5.708784 3.093618 2.542340 1.095121 4.236977 3.156442 4.832080 5.579163 6.370522 5.606089 6.595022 1.780753 0.000000 3.092138 2.935353 2.910427 4.782757 3.024149 2.801882 4.187481 2.204391 4.104040 4.857622 5.191005 2.560125 3.119867 1.097981 4.788335 4.149402 5.292397 5.773471 5.703723 4.858612 6.357307 1.767903 1.775373 0.000000 5.329359 5.565687 6.893685 4.767456 4.593840 5.662616 3.427376 7.049738 5.517357 4.053098 2.131842 7.354179 7.705804 7.514274 6.194075 6.073093 3.889679 4.050513 2.491441 2.464242 1.094018 8.578572 7.503815 7.109581 0.000000 5.212495 5.312940 6.661083 5.207526 3.970896 4.799105 2.793705 6.171847 4.481387 3.102971 2.179172 6.717009 6.740137 6.495240 5.319586 4.778725 2.574527 3.459797 3.099383 2.531983 1.095009 7.588336 6.271447 6.213637 1.770094 0.000000 5.457543 6.054176 6.758226 5.047909 4.151246 4.912048 2.832678 6.373819 4.368855 2.822385 2.187304 6.769035 6.818721 7.081339 4.893322 4.937532 2.652267 2.561262 2.534772 3.094881 1.094320 8.143608 7.008775 6.932573 1.762284 1.789445 0.000000 C7H14N2O3Os(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.31649999999996 AuxInfo=1/0/N:14,21,8,11,9,10,5,6,7;2;3;4;1/E:(1,2)(3,4)(5,6)(8,9);;;;/CRV:7.2;;;;/rA:27OsO1O1O1C3NNCCCCHHCHHHHHHCHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s7s9;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7106260 0.5215972 0.3470547 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= 294 294 294 294 294 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -698.744216253313 -699.416461951515 -0.672245698202 -698.655226636981 0.761235314534 -699.527433129855 -0.872206492874 -700.434026008535 -0.906592878680 -700.460397861629 -0.026371853095 -700.621903426454 -0.161505564825 -700.647956481356 -0.026053054902 -700.648789833193 -0.000833351836 -700.652452065397 -0.003662232205 -700.652489355448 -0.000037290050 -700.652495777369 -0.000006421921 -700.652497239943 -0.000001462574 -700.652497304499 -0.000000064556 -700.652497330210 -0.000000025711 -700.652497332636 -0.000000002426 -700.652497332971 -0.000000000335 -700.652497333003 -0.000000000032 -700.652497332990 0.000000000013 -700.652497332976 0.000000000015 -700.652497333 20 6.361975263108e+02 -3.578636879100e+03 1.237096279387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=788077837. IVT= 1273347 IEndB= 1273347 NGot= 1310720000 MDV= 535609184 LenX= 535609184 LenY= 535521718 Requested convergence on RMS density matrix=1.00D-08 within1000 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT1187.300S 2019-09-24T16:01:34.000+02:00 -19.32412 -19.32079 -19.32068 -14.48434 -14.48322 -10.39403 -10.28801 -10.28709 -10.28346 -10.28294 -10.21356 -10.20720 -3.74737 -2.18480 -2.17847 -2.15980 -1.11374 -1.09090 -1.06562 -1.06463 -1.01149 -0.85212 -0.83820 -0.80069 -0.73048 -0.71333 -0.67285 -0.64942 -0.59572 -0.59502 -0.59344 -0.58171 -0.57426 -0.55765 -0.55455 -0.53664 -0.51837 -0.51327 -0.49618 -0.48799 -0.47049 -0.45734 -0.45368 -0.44679 -0.44556 -0.44164 -0.43008 -0.42691 -0.42403 -0.41645 -0.40956 -0.40102 -0.39056 -0.30810 -0.25770 -0.25170 -0.17348 -0.14945 -0.14171 -0.08186 -0.02725 -0.00096 0.00053 0.00912 0.02104 0.02492 0.02848 0.03284 0.03620 0.03741 0.04281 0.05308 0.05920 0.06468 0.07146 0.07193 0.07581 0.07809 0.08473 0.08946 0.09396 0.09770 0.10557 0.10781 0.11321 0.11773 0.12017 0.12789 0.13123 0.13938 0.14159 0.14278 0.14618 0.14952 0.14966 0.15408 0.16296 0.16650 0.16965 0.17447 0.18480 0.18844 0.19208 0.19686 0.20555 0.20791 0.21815 0.22212 0.23000 0.23280 0.23967 0.24250 0.24731 0.25080 0.25322 0.25828 0.26478 0.27304 0.27477 0.28077 0.28310 0.29061 0.29354 0.30398 0.30561 0.31029 0.31334 0.32910 0.33521 0.33945 0.34368 0.34772 0.35709 0.35900 0.37072 0.37436 0.37880 0.39448 0.39868 0.40319 0.42110 0.42374 0.44311 0.46316 0.47742 0.51439 0.53589 0.54375 0.54964 0.59096 0.62897 0.64255 0.64465 0.65390 0.67488 0.68174 0.68387 0.70211 0.71631 0.72680 0.73991 0.75490 0.77793 0.79275 0.80812 0.81869 0.82410 0.84972 0.87535 0.88669 0.90657 0.91589 0.92455 0.93146 0.94581 0.95503 0.96847 0.97285 0.98016 0.99802 1.01660 1.02389 1.05436 1.06221 1.07259 1.09204 1.09799 1.10667 1.13544 1.13769 1.14668 1.17944 1.18604 1.20010 1.21811 1.22087 1.23602 1.26027 1.27686 1.28215 1.30306 1.31220 1.32237 1.32981 1.34563 1.37686 1.40002 1.41427 1.45907 1.47476 1.49432 1.52380 1.58018 1.60873 1.61859 1.63434 1.64612 1.65597 1.66639 1.67148 1.69023 1.69597 1.70421 1.71408 1.72789 1.74137 1.76692 1.77701 1.81456 1.82263 1.83848 1.84565 1.85325 1.86215 1.87970 1.89821 1.90600 1.91429 1.93283 1.94436 1.95312 1.97919 1.99054 1.99831 2.01889 2.03178 2.06418 2.07545 2.11037 2.13267 2.16609 2.21106 2.22651 2.25764 2.26925 2.27946 2.28484 2.32134 2.32994 2.34305 2.34733 2.42594 2.45066 2.48461 2.56205 2.56796 2.58473 2.59337 2.64440 2.65672 2.67937 2.72562 2.78800 2.79724 2.98840 3.00843 48.72003 48.85494 48.89951 159.23936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Os O O O C N N C C C C H H C H H H H H H C H H H H H H 1.504714 -0.337778 -0.285221 -0.289114 -0.074896 0.135706 0.047444 -0.324256 -0.391005 -0.197838 0.068923 0.271741 0.276374 -0.610118 0.294004 0.296221 0.296234 0.296470 0.287842 0.269638 -1.037501 0.256881 0.256796 0.234514 0.250904 0.255244 0.248079 2.00000 -8.4137 4.6001 -0.7419 9.6178 -48.1925 -56.1018 -87.2797 -4.2906 2.1793 -2.6060 15.6655 7.7562 -23.4217 -4.2906 2.1793 -2.6060 16.5643 6.5003 -11.3833 5.5089 -17.4484 -7.9995 29.2141 -11.7836 -0.9895 10.5749 -1522.7397 -1275.5359 -351.5634 -96.2370 8.8028 -63.3702 -15.4307 -0.8255 -0.8785 -448.7924 -349.9971 -296.1310 -15.2643 6.3079 -27.0347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-KIMIK2141 LMORAN 2019-09-24T00:00:00.000+02:00 0 imnet2-anti-oso3_aq 2 1 Version=EM64L-G09RevD.01 State=1-A HF=-700.6524973 RMSD=6.252e-09 Dipole=-0.0048285,0.1988737,-3.7787164 Quadrupole=-1.6572527,-11.3980986,13.0553513,-9.9208048,0.0838687,-1.62461 PG=C01 [X(C7H14N2O3Os1)] 0 0.071755 -0.183221 -0.208023 0 0.787551 1.183035 0.50058 0 0.996971 -1.627401 -0.10373 0 -1.594467 -0.421224 0.065919 0 0.152534 0.113676 -2.272178 0 1.014943 -0.535283 -3.052162 0 -0.79832 0.774694 -2.915502 0 2.221372 -1.26248 -2.653817 0 0.581463 -0.389642 -4.473005 0 -0.681556 0.500144 -4.376696 0 -1.922917 1.517413 -2.300667 0 1.91706 -2.01682 -1.892836 0 2.561197 -1.818764 -3.530476 0 3.310285 -0.350968 -2.079016 0 0.386457 -1.380736 -4.895441 0 1.399921 0.078809 -5.030139 0 -0.582399 1.450936 -4.908291 0 -1.592294 -0.002548 -4.717645 0 -2.650486 0.769642 -1.937801 0 -1.519568 2.03468 -1.418092 0 -2.580081 2.509653 -3.252283 0 4.162299 -0.967544 -1.777614 0 3.644636 0.372056 -2.830505 0 2.976435 0.206605 -1.19402 0 -3.372365 3.027788 -2.703925 0 -1.86707 3.262013 -3.60529 0 -3.047685 2.015336 -4.109332