Gaussian 09 11-Mar-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 82 82 (5D, 7F) def2TZVP RBP86 def2TZVP SP #p bp86/def2tzvp nosymm pop=(chelpg,readradii) geom=AllCheck SCRF=pcm 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 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 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 0 2775.053800000003 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;46;47;48;49;50;51;52;53;54;11,12,13,14,1;55,56,57,58,45;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82/E:;;;;;;;;;;;;;;;;;;2*(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;;;;;;;;2*1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:82SiMoMoMoMoMoMoMoMoMoO3O3O3O1OOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1SiMoMoMoMoMoMoMoMoMoO3O3O3O1OOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;s1s2s10;s1s7s8;s1s3s5;s1;s7s9;s6s8;s5s10;s4s10;s3s8;s2s9;s3s6;s2s7;s4s5;s10;s7s8;s5;s6s9;s2s10;s3;s4s9;s8;s7;s4s6;s2;s3s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s34;s29;;s26;;s32;s31;;s24;s45s46s54;s45s51s52;s45s47s49;s45;s51s53;s50s52;s49s54;s48s54;s47s52;s46s53;s47s50;s46s51;s48s49;s51s52;s50s53;s46s54;s48s53;s48s50;s47s49;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-145289.inp" -scrdir="/scratch/" chk=SiMo18_TZ_Q.chk nprocshared=24 mem=20GB #p bp86/def2tzvp nosymm pop=(chelpg,readradii) geom=AllCheck SCRF=pcm 1/29=7,38=1/1 2/12=2,15=1,40=1/2 3/5=44,7=101,11=2,14=-4,16=1,25=1,30=1,70=2201,72=1,74=404/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,15=8,20=103,28=1/1,2 99/5=1,9=1/99 geometry connectivity Redundant internal coordinates found in file. 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 28 98 98 98 98 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 28 98 98 98 98 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 27.9769284 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 27.9769284 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0 -12.2500000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -12.2500000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "SiMo18_TZ_Q.chk" 0.10000e-02 0.10000e-05 F 82 1.00e+00 60 T IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 0.0177382 0.0107328 0.0107278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2370 2381 2390 2394 2394 MxSgAt= 82 MxSgA2= 82. 1 Closed 1 1 1 -6461.17826966526 -6468.26837890113 -7.090109235869 -6394.80413858626 73.464240314876 -6411.17544047083 -16.371301884574 -6473.63093151100 -62.455491040171 -6454.27501278383 19.355918727175 -6476.01554002913 -21.740527245303 -6477.88988697543 -1.874346946301 -6480.08828460514 -2.198397629712 -6480.26254855918 -0.174263954039 -6480.38330095898 -0.120752399802 -6480.44212299828 -0.058822039297 -6480.46278561513 -0.020662616851 -6480.47419669287 -0.011411077736 -6480.47699872009 -0.002802027222 -6480.47859976870 -0.001601048614 -6480.47872093006 -0.000121161356 -6480.47882936181 -0.000108431748 -6480.47884888317 -0.000019521365 -6480.47885394180 -0.000005058624 -6480.47885491992 -0.000000978122 -6480.47885538765 -0.000000467735 -6480.47885540223 -0.000000014581 -6480.47885539520 0.000000007036 -6480.47885537571 0.000000019492 -6480.47885535634 0.000000019369 -6480.47885534795 0.000000008389 -6480.47885534802 -0.000000000073 -6480.47885535 28 5.645568976860e+03 -7.484117463338e+04 3.302126620513e+04 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 29767242 IEndB= 29767242 NGot= 2684354560 MDV= 2664491839 LenX= 2664491839 LenY= 2654603959 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. Fock matrices will be formed incrementally for 20 cycles. 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 Si Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0.975971 1.702211 1.658514 1.626502 1.706994 1.614574 1.649960 1.704802 1.622194 1.672024 -0.661837 -0.661382 -0.668083 -0.468602 -0.628108 -0.662520 -0.656681 -0.634953 -0.654618 -0.666582 -0.631834 -0.653999 -0.664096 -0.615086 -0.675067 -0.615106 -0.689075 -0.677114 -0.612732 -0.694378 -0.606759 -0.606819 -0.693436 -0.612741 -0.672917 -0.637621 -0.619462 -0.636270 -0.641826 -0.630667 -0.618930 -0.641382 -0.633855 -0.623830 0.975945 1.658594 1.702307 1.626446 1.671922 1.622236 1.704898 1.649875 1.614606 1.706837 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43.35391 43.35418 43.35827 43.38119 43.38126 43.41183 43.41298 43.41709 43.43337 43.43977 43.44252 43.44668 43.45880 43.46011 43.46217 43.47692 43.47815 43.48158 43.49438 43.49514 43.50444 43.50556 43.50896 43.52225 43.52272 43.52509 43.52876 43.55580 43.55592 43.56261 43.56533 43.56706 43.57584 43.57659 43.59089 43.60088 43.60912 43.60975 43.62482 43.62776 43.62850 43.63666 43.63692 43.66780 43.68147 43.81925 43.82020 43.83347 43.83764 43.87118 43.95718 86.08184 86.08673 86.08771 86.09123 86.09268 86.09353 86.10169 86.10915 86.11938 86.11947 86.12438 86.12561 86.12666 86.13158 86.13248 86.13370 86.13523 86.13529 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 Si Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O 1.643709 1.607482 1.539948 1.558717 1.610292 1.560993 1.527376 1.607900 1.559110 1.538064 -0.763633 -0.759038 -0.763084 -0.910876 -0.614950 -0.596289 -0.667567 -0.615563 -0.667619 -0.596154 -0.614634 -0.665591 -0.592914 -0.610398 -0.662373 -0.610381 -0.635885 -0.668429 -0.607697 -0.635083 -0.601425 -0.601429 -0.635824 -0.607702 -0.667836 -0.568952 -0.565273 -0.599546 -0.570332 -0.598065 -0.565189 -0.570388 -0.598242 -0.564748 1.643708 1.539948 1.607502 1.558707 1.538049 1.559123 1.607915 1.527370 1.560984 1.610295 -0.763074 -0.759067 -0.763603 -0.910878 -0.596281 -0.614938 -0.667577 -0.592898 -0.665593 -0.614626 -0.596181 -0.667603 -0.615576 -0.662383 -0.635904 -0.667835 -0.635822 -0.635068 -0.668422 -0.565274 -0.568957 -0.599557 -0.564755 -0.598247 -0.570379 -0.565193 -0.598059 -0.570336 -8.00000 -0.1410 -0.0001 -0.0006 0.1410 -1155.4984 -1154.9592 -1460.3935 -0.0033 0.0064 1.3383 101.4520 101.9912 -203.4431 -0.0033 0.0064 1.3383 -81.4877 -0.0032 -0.0326 79.3461 -0.0013 -0.0033 -5.8991 0.0002 0.0024 -1.2198 -32051.6469 -32081.7704 -79463.5249 -0.1885 0.3363 -0.1724 203.6958 0.3626 96.9551 -10686.5621 -17846.9187 -17838.1002 -82.3628 0.1385 -0.0702 GINC-KIMIK2200 MSEGADO 2023-03-11T00:00:00.000 0 geometry connectivity -8 1 Version=EM64L-G09RevD.01 HF=-6480.4788553 RMSD=1.810e-09 Dipole=-0.0551222,-0.0000531,-0.0002326 Quadrupole=75.4270446,75.827941,-151.2549856,-0.0024612,0.0047871,0.9950181 PG=C01 [X(Mo18O62Si2)] 0 0.0074786599 0.0120820558 -2.1822016861 0 0.1303317458 3.5017684287 -1.7147961976 0 0.1008818041 -3.4543010134 -2.2035337778 0 1.935738942 -0.2669268344 -5.1359130793 0 2.9568905454 -1.8555896804 -1.7023153331 0 -1.2024749432 -1.5449901449 -5.1258360219 0 -3.0461781308 1.6495029243 -2.2123356208 0 -3.0847180205 -1.6167994599 -1.7003826934 0 -0.7405880244 1.8156419156 -5.1374130305 0 2.9446095685 1.8253349268 -2.2209273668 0 0.7831226379 1.3802867724 -1.7026088647 0 -1.5666737712 0.0171347491 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