Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 156 C1[X(C25H20MnN4O4)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 475.2299489999997 1 5 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,33,27,32,24;44,43,45,42,46,41;1;52,53/E:(14,15);;(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:54MnO1C3O1C3C3C3C3C3C3C3C3C3C3N2NHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHHOOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s33;s1;s41;s42;s43;s44;s41s45;s42;s43;s44;s45;s46;s1;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418209/Gau-74676.inp" -scrdir="/localscratch/418209/" chk=Mn_31a_23_OOH_HSm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-53,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Mn_31a_23_OOH/Mn_31a_23_OOH.com auto ge 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 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 16 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0 0 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 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 /ichec/packages/gaussian/09e01/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= 21945 NPrTT= 120474 LenC2= 17243 LenP2D= 53030. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 623 RedAO= T EigKep= 2.15D-04 NBF= 623 NBsUse= 623 1.00D-06 EigRej= -1.00D+00 NBFU= 623 (5D, 7F) 17 18 19 20 21 22 23 34 35 36 37 38 39 40 47 48 49 50 51 54 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 25 26 27 28 29 30 31 32 33 42 43 44 45 46 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 52 53 6-31+g(d) 15 16 24 41 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 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 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 7 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 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 7 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 8 No pseudopotential on this center. 53 8 No pseudopotential on this center. 54 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 490 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 54 54 54 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C25H20MnN4O4(1+,5) 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 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 0 475.2299489999997 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,33,27,32,24;44,43,45,42,46,41;1;52,53/E:(14,15);;(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:54MnO1C3O1C3C3C3C3C3C3C3C3C3C3N2NHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHHOOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s33;s1;s41;s42;s43;s44;s41s45;s42;s43;s44;s45;s46;s1;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1856073 0.0889498 0.0827841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 638 638 639 642 642 MxSgAt= 54 MxSgA2= 54. 1 open 1 1 1 -1588.40248822110 -1588.41094455252 -0.008456331418 -1588.39111663476 0.019827917759 -1588.41769612582 -0.026579491062 -1588.42067324661 -0.002977120787 -1588.42071723594 -0.000043989332 -1588.42073608505 -0.000018849111 -1588.42073841126 -0.000002326209 -1588.42073873755 -0.000000326290 -1588.42073885993 -0.000000122380 -1588.42073891117 -0.000000051237 -1588.42073891736 -0.000000006195 -1588.42073891876 -0.000000001394 -1588.42073891900 -0.000000000238 -1588.42073891912 -0.000000000121 -1588.42073891909 0.000000000024 -1588.42073892 16 6.0902 1.530805423631e+03 -1.120889326736e+04 4.318437614302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1348051 IEndB= 1348051 NGot= 13421772800 MDV= 13420866556 LenX= 13420866556 LenY= 13420428974 Requested convergence on RMS density matrix=1.00D-08 within 64 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. 6.0902 alpha 116 117 118 119 120 121 122 123 124 125 126 127 128 129 O O O O O O O O O V V V V V -0.259219 -0.258482 -0.251664 -0.244722 -0.241314 -0.239411 -0.229296 -0.221286 -0.198761 -0.146861 -0.103399 -0.092741 -0.089307 -0.079687 1.999865 2.045410 2.770319 2.570606 2.696293 1.439636 3.812716 1.248190 4.607144 5.180292 1.634410 1.509308 1.593339 1.622146 beta 116 117 118 119 120 121 122 123 124 125 126 127 128 129 O O O O O V V V V V V V V V -0.253951 -0.241201 -0.239413 -0.238040 -0.221271 -0.142290 -0.118713 -0.109735 -0.099510 -0.089635 -0.086174 -0.077276 -0.074990 -0.071324 2.365735 2.432223 1.791731 2.148885 1.233123 4.715866 5.305520 5.134983 2.011418 1.929241 2.014566 5.619073 2.251616 5.980973 1.530805423631D+03 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 Mn O C O C C C C C C C C C C N N H H H H H H H N C C C C C C C C C H H H H H H H N C C C C C H H H H H O O H 55 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 17 1 -0.00000 0.00423 -0.00400 0.06490 -0.00122 -0.00083 0.00197 -0.00028 -0.00122 -0.00297 0.00061 0.00048 0.00307 0.00222 0.06672 0.04789 0.00035 -0.00024 0.00036 0.00036 -0.00005 0.00022 0.00121 -0.00540 0.00435 -0.00008 0.00127 -0.00076 0.00122 -0.00069 0.00106 -0.00050 0.00537 0.00005 0.00003 0.00006 -0.00014 0.00003 -0.00011 -0.00011 -0.03021 0.00510 -0.00133 0.00246 -0.00186 0.00419 -0.00058 -0.00013 -0.00036 -0.00006 -0.00055 0.01738 0.01056 0.00222 -0.00022 -0.64122 -1.12520 -9.83488 -0.34345 -0.23321 0.55313 -0.07993 -0.34210 -0.83582 0.17113 0.13403 0.86152 0.62391 5.38923 3.86866 0.39664 -0.27167 0.40353 0.40007 -0.05887 0.24394 1.34718 -0.43589 1.22377 -0.02254 0.35799 -0.21442 0.34348 -0.19352 0.29676 -0.13973 1.50903 0.06011 0.03613 0.06564 -0.16083 0.02968 -0.12035 -0.11771 -2.43989 1.43219 -0.37426 0.69264 -0.52409 1.17859 -0.65331 -0.14797 -0.40419 -0.06641 -0.61334 -2.63372 -1.60054 2.47951 -0.00008 -0.22880 -0.40150 -3.50933 -0.12255 -0.08321 0.19737 -0.02852 -0.12207 -0.29824 0.06106 0.04783 0.30741 0.22263 1.92301 1.38043 0.14153 -0.09694 0.14399 0.14276 -0.02101 0.08704 0.48071 -0.15554 0.43667 -0.00804 0.12774 -0.07651 0.12256 -0.06905 0.10589 -0.04986 0.53846 0.02145 0.01289 0.02342 -0.05739 0.01059 -0.04295 -0.04200 -0.87061 0.51104 -0.13355 0.24715 -0.18701 0.42055 -0.23312 -0.05280 -0.14422 -0.02370 -0.21886 -0.93978 -0.57111 0.88475 -0.00007 -0.21389 -0.37533 -3.28056 -0.11456 -0.07779 0.18450 -0.02666 -0.11411 -0.27880 0.05708 0.04471 0.28737 0.20811 1.79765 1.29044 0.13231 -0.09062 0.13460 0.13345 -0.01964 0.08137 0.44937 -0.14540 0.40821 -0.00752 0.11941 -0.07152 0.11457 -0.06455 0.09899 -0.04661 0.50336 0.02005 0.01205 0.02189 -0.05365 0.00990 -0.04015 -0.03926 -0.81386 0.47773 -0.12484 0.23104 -0.17482 0.39314 -0.21792 -0.04936 -0.13482 -0.02215 -0.20459 -0.87852 -0.53388 0.82708 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 0.319050 0.006758 -0.003789 -0.137193 0.004204 0.006980 0.004197 0.014654 0.033322 0.030437 0.007788 0.000842 -0.001809 -0.012989 0.033013 0.128364 0.001780 0.004527 0.008149 0.006300 0.000988 -0.002870 -0.017211 0.088833 0.020567 0.011780 0.006153 0.005938 0.000064 0.004911 0.003098 0.013991 0.029438 0.002246 0.004483 0.003092 0.002621 0.002398 0.004501 0.022580 -0.035957 -0.007830 -0.008816 0.006232 -0.009236 -0.008921 -0.015901 -0.003552 -0.002688 -0.004061 -0.017683 -0.085281 0.097541 -0.005478 1.104016 0.003246 0.033718 0.268958 0.011884 0.003575 -0.006345 -0.004874 -0.016437 -0.008776 -0.000946 0.002098 0.010375 0.033039 0.051738 -0.045461 0.002840 -0.001658 -0.003873 -0.002129 0.001675 0.007125 0.036516 -0.036672 -0.008427 -0.003057 -0.004990 -0.001834 -0.002320 -0.001497 -0.003233 -0.006336 -0.019184 0.007624 -0.001296 -0.001412 -0.001402 -0.001104 -0.001727 -0.007376 -0.019062 -0.018160 -0.003145 -0.009623 -0.002790 -0.014828 0.005198 -0.002359 -0.003519 -0.002591 0.002870 0.481120 0.014261 -0.018932 -1.423066 -0.010004 -0.029929 -0.131765 -0.016088 -0.010555 0.002148 -0.009780 -0.016885 -0.021661 -0.006842 -0.002940 -0.008566 -0.020050 -0.084751 -0.082903 -0.004620 -0.002869 -0.004276 -0.004171 -0.002663 -0.004255 -0.019305 -0.052161 -0.012140 -0.008723 -0.001162 -0.004104 0.002256 -0.003414 0.000135 -0.007654 -0.010254 -0.009870 -0.003187 -0.001680 -0.001219 -0.001294 -0.002774 -0.015204 0.055019 0.025990 0.011961 0.003391 0.012026 0.023748 0.010703 0.005911 0.006206 0.006652 0.014813 -0.395838 -0.111802 0.024409 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 -0.114840 0.021672 0.019148 -0.102171 0.026318 0.010518 0.005618 0.003188 -0.004992 -0.015212 -0.009579 -0.007242 -0.010848 -0.016789 -0.137331 0.085492 0.006220 0.003504 0.000115 -0.004320 -0.004073 -0.003321 0.000418 0.025782 0.022508 0.008155 0.002269 0.000897 0.000051 -0.000488 -0.002137 -0.002470 -0.009553 0.024966 0.004964 0.001174 0.000202 -0.000745 -0.003435 -0.022498 0.005959 -0.001561 0.003304 -0.006751 0.002128 -0.005006 0.014260 0.001233 -0.000267 0.000096 0.004973 -0.146489 -0.035533 0.004021 -0.117232 0.007193 0.002734 -0.008980 -0.001582 -0.000844 0.000665 -0.002493 -0.005938 -0.006664 -0.002246 -0.000777 -0.000981 -0.001516 -0.020103 -0.020188 -0.000039 -0.000392 -0.001192 -0.001311 -0.000578 -0.000285 -0.000180 -0.001056 -0.015655 -0.001845 -0.001263 -0.000586 -0.000192 0.000943 0.001506 -0.000042 0.007022 -0.016172 -0.002918 -0.000653 -0.000043 0.000555 0.002379 0.015974 0.004815 0.011606 0.004704 -0.000306 0.000560 -0.002587 0.015798 0.002886 0.001169 -0.000198 -0.006309 0.258216 0.171138 0.022757 0.187738 -0.001145 0.002616 0.033562 -0.000660 0.000265 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N257 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_31a_23_OOH/Mn_31a_23_OOH.com auto generated 1 5 Version=ES64L-G09RevE.01 State=5-A HF=-1588.4207389 S2=6.090229 S2-1=0. 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