Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 135 C1[X(C21H18N4NiO3)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 414.9430999999998 1 2 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1;46/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:47NiO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;s1;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408851/Gau-89096.inp" -scrdir="/localscratch/408851/" chk=Ni_31a_24_OH_LSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 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=-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/Ni_31a_24_OH/Ni_31a_24_OH.com auto gene 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 58 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 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 1 57.9353471 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 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 1.0078250 0 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 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 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 (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= 16653 NPrTT= 90249 LenC2= 14194 LenP2D= 44399. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 539 RedAO= T EigKep= 3.58D-04 NBF= 539 NBsUse= 539 1.00D-06 EigRej= -1.00D+00 NBFU= 539 (5D, 7F) 17 18 19 20 21 22 23 30 31 32 33 34 41 42 43 44 45 47 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 25 26 27 28 29 36 37 38 39 40 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 46 6-31+g(d) 15 16 24 35 6-31+g(d) 1 28 18 D and up 1 2 2 469.9324331 85.4236411 21.2674984 -10.00000000 -69.40848050 -12.09510200 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 162.1686097 176.5333232 68.9562010 13.5792838 3.00000000 22.02536180 443.01810880 145.56964110 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 69.0181506 275.5955596 47.1315453 12.9874075 5.00000000 4.98828240 256.69458530 78.47544500 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 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 8 No pseudopotential on this center. 47 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 424 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 47 47 47 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 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 0 414.9430999999998 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1;46/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:47NiO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;s1;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107303 0.000000 2.872687 1.251273 0.000000 2.129074 2.256784 1.286271 0.000000 2.801688 2.388390 1.514079 2.368314 0.000000 4.126115 2.918479 2.575967 3.671986 1.392209 0.000000 4.658460 4.308273 3.826398 4.758827 2.395545 1.397878 0.000000 4.161357 5.061419 4.268944 4.886266 2.760548 2.421152 1.394574 0.000000 2.850500 4.735354 3.690901 3.968472 2.362862 2.778855 2.409426 1.401003 0.000000 2.952637 5.925134 4.763935 4.689911 3.656109 4.250269 3.810331 2.566062 1.478045 0.000000 4.314555 7.214346 6.093781 6.078611 4.877238 5.224335 4.463863 3.076626 2.533357 1.396754 0.000000 4.939991 8.314711 7.133465 6.916896 6.055046 6.544477 5.850427 4.467338 3.788600 2.403306 1.395400 0.000000 4.493453 8.297945 7.061558 6.598873 6.228109 6.979552 6.535619 5.221917 4.224666 2.749737 2.406795 1.394162 0.000000 3.200086 7.167233 5.917022 5.326918 5.279899 6.227622 6.046319 4.878508 3.638103 2.328075 2.746696 2.400253 1.395737 0.000000 2.178742 5.917541 4.676160 4.238881 3.948391 4.894054 4.788214 3.719010 2.389585 1.357802 2.405387 2.782618 2.396287 1.340209 0.000000 1.924472 3.544950 2.409175 2.627876 1.342658 2.372848 2.734834 2.370129 1.347574 2.381582 3.689406 4.778691 4.888087 3.951538 2.614871 0.000000 4.944633 2.658634 2.809206 4.062300 2.146246 1.083198 2.175068 3.414447 3.861515 5.330852 6.298760 7.625586 8.053686 7.265098 5.926650 3.347695 0.000000 5.742691 5.011599 4.723510 5.749056 3.384173 2.156436 1.084360 2.148892 3.393587 4.705731 5.151285 6.545221 7.367082 6.997926 5.781468 3.819171 2.515316 0.000000 5.012584 6.132728 5.350720 5.930346 3.843321 3.404612 2.155693 1.082820 2.162384 2.832866 2.818221 4.179358 5.175742 5.123242 4.149517 3.353802 4.317028 2.479773 0.000000 5.088445 7.488814 6.465681 6.647496 5.105321 5.161094 4.159172 2.795510 2.782760 2.160585 1.083111 2.157570 3.394098 3.829556 3.382885 4.096356 6.190653 4.648607 2.184051 0.000000 6.021310 9.306198 8.147106 7.979491 7.003848 7.372798 6.542253 5.149719 4.680143 3.390635 2.153760 1.084551 2.159558 3.392179 3.867166 5.766585 8.443285 7.118518 4.662409 2.488333 0.000000 5.347098 9.271818 8.026222 7.470855 7.265927 8.054309 7.617728 6.297006 5.306163 3.832704 3.401691 2.168093 1.083697 2.149811 3.364169 5.923672 9.125675 8.438883 6.205787 4.309480 2.515390 0.000000 3.289897 7.393791 6.151519 5.357587 5.765513 6.858452 6.850348 5.776914 4.457222 3.292559 3.830085 3.393439 2.163883 1.083961 2.068002 4.501319 7.847838 7.849248 6.119926 4.912642 4.306025 2.491446 0.000000 1.969520 5.307221 4.230812 3.051396 4.629507 6.004673 6.623894 6.097036 4.741111 4.470894 5.669541 5.885967 5.000797 3.617399 3.275970 3.891986 6.720283 7.707786 6.885173 6.606316 6.940099 5.542490 3.078151 0.000000 2.925902 6.407656 5.334401 4.192011 5.635795 6.974965 7.482098 6.826643 5.450472 4.930027 5.976434 5.951059 4.879214 3.575895 3.621679 4.783879 7.735092 8.557402 7.513991 6.985532 6.950931 5.227166 2.779059 1.349864 0.000000 4.234428 7.439737 6.456374 5.234087 6.918561 8.281693 8.845081 8.205458 6.823331 6.252039 7.225183 7.048169 5.850151 4.658426 4.914676 6.130714 8.992733 9.923688 8.886682 8.262791 7.989982 5.992931 3.696145 2.390813 1.390757 0.000000 4.741936 7.493283 6.625909 5.344785 7.300589 8.691315 9.386655 8.860607 7.490197 7.045416 8.082110 7.969837 6.797925 5.581597 5.736624 6.660296 9.312537 10.469195 9.612737 9.098564 8.925287 6.955725 4.647700 2.774068 2.401964 1.396327 0.000000 4.183544 6.527502 5.726707 4.456527 6.512557 7.891928 8.680498 8.279078 6.959900 6.709334 7.840138 7.911514 6.881027 5.599415 5.505193 6.014652 8.444144 9.749406 9.100554 8.790807 8.909442 7.197918 4.829231 2.389551 2.748041 2.405644 1.395725 0.000000 2.853720 5.361583 4.456898 3.207985 5.146446 6.522943 7.292406 6.910678 5.613500 5.478540 6.681455 6.918436 6.038703 4.701191 4.364815 4.638342 7.111991 8.360523 7.755940 7.580532 7.955620 6.531322 4.129229 1.348012 2.336102 2.749284 2.402838 1.391610 0.000000 2.980847 6.629435 5.508342 4.516309 5.578799 6.833867 7.193960 6.440041 5.096636 4.463598 5.417866 5.349449 4.308340 3.080820 3.200043 4.616679 7.658251 8.242002 7.040909 6.423518 6.323802 4.669861 2.385091 2.078071 1.083681 2.165983 3.398476 3.830797 3.297081 0.000000 5.065736 8.348491 7.357750 6.170650 7.747156 9.081117 9.571816 8.862984 7.490507 6.804477 7.663535 7.345989 6.085145 5.031626 5.469378 6.902340 9.819789 10.638041 9.477069 8.717310 8.219471 6.080305 4.023800 3.359868 2.140862 1.083754 2.171017 3.401860 3.832258 2.490089 0.000000 5.826608 8.442924 7.632884 6.347114 8.363541 9.755412 10.468768 9.942936 8.569637 8.088097 9.081750 8.887742 7.660688 6.511829 6.765080 7.744061 10.352113 11.550805 10.685871 10.113042 9.806057 7.711733 5.525126 3.858953 3.391135 2.159506 1.084884 2.159451 3.392246 4.308645 2.515661 0.000000 4.989656 6.840437 6.177170 4.952994 7.086701 8.434561 9.297643 8.986008 7.713878 7.547895 8.683572 8.786532 7.787202 6.533173 6.402076 6.716871 8.901566 10.344923 9.836055 9.602169 9.773370 8.097127 5.793672 3.358576 3.831048 3.401604 2.169891 1.083771 2.141692 4.913140 4.322020 2.514894 0.000000 2.844809 4.703156 3.884209 2.733894 4.659231 5.984000 6.831671 6.587017 5.390652 5.469395 6.708517 7.106683 6.391237 5.087814 4.544959 4.336312 6.495101 7.867630 7.480929 7.512413 8.144212 6.987734 4.703999 2.069767 3.292638 3.830780 3.401768 2.171913 1.082793 4.144851 4.912961 4.313761 2.499847 0.000000 1.987404 4.472477 3.427725 2.856000 3.422517 4.575372 5.106485 4.705960 3.590720 3.741398 4.994431 5.583014 5.132838 3.919707 3.071046 2.816637 5.295929 6.114417 5.508302 5.719361 6.621402 5.921311 3.933609 2.788097 3.036091 4.304083 5.138085 4.971218 3.906408 2.646003 4.860606 6.154115 5.893733 4.209090 0.000000 2.945333 5.420912 4.410232 4.078576 4.022914 4.913321 5.128791 4.556017 3.590277 3.556083 4.569798 5.104390 4.786059 3.823117 3.114343 3.281660 5.708562 6.046452 5.162899 5.234387 6.052523 5.557536 4.013440 3.839508 3.776142 5.022402 6.070059 6.093158 5.083912 3.024577 5.355655 7.048312 7.075432 5.448604 1.349130 0.000000 4.256145 6.183148 5.344788 5.078358 5.063983 5.804859 6.021861 5.571770 4.802911 4.814876 5.676561 6.139662 5.834793 4.996664 4.443824 4.527426 6.474145 6.825825 6.105118 6.256106 6.992886 6.499105 5.105669 4.903513 4.613593 5.668872 6.783706 6.972709 6.111024 3.800628 5.809227 7.668288 7.959100 6.553850 2.393746 1.391557 0.000000 4.767987 6.109546 5.451440 5.113170 5.529909 6.331129 6.798954 6.561396 5.786253 5.948583 6.937299 7.417156 7.004167 6.026141 5.451399 5.237761 6.830667 7.599954 7.215087 7.535829 8.311807 7.631762 5.961487 5.111389 4.801943 5.658761 6.652512 6.867677 6.152007 4.184594 5.784929 7.452380 7.787774 6.619165 2.781797 2.403347 1.395121 0.000000 4.206620 5.247195 4.652464 4.153975 5.083108 6.054596 6.772670 6.659275 5.773419 6.050598 7.220460 7.751904 7.238748 6.073645 5.409481 4.935777 6.470695 7.648593 7.464436 7.880017 8.735959 7.894933 5.889159 4.330923 4.204664 4.991988 5.768501 5.844039 5.170320 3.889574 5.297118 6.568527 6.680013 5.591858 2.394509 2.745434 2.401859 1.395773 0.000000 2.876437 4.357978 3.567460 2.889445 4.045956 5.197176 5.968835 5.802743 4.781122 5.068523 6.342391 6.914829 6.383121 5.119230 4.352866 3.810898 5.703964 6.936534 6.675741 7.049504 7.954175 7.100286 4.948495 3.101277 3.281760 4.269990 4.948572 4.805673 3.943707 3.134236 4.814247 5.873183 5.647572 4.283894 1.351337 2.332469 2.745457 2.403216 1.390679 0.000000 3.006900 5.831907 4.742566 4.502098 4.042009 4.816733 4.757311 3.937914 2.973842 2.685691 3.550967 4.084261 3.910265 3.132921 2.442998 3.062886 5.737119 5.654940 4.391165 4.218179 5.005786 4.743230 3.568929 4.126225 4.102551 5.405952 6.483495 6.482880 5.410164 3.284131 5.731786 7.483586 7.473918 5.726964 2.080596 1.081590 2.157762 3.392926 3.826549 3.296989 0.000000 5.084054 7.057569 6.225096 6.051585 5.757495 6.336210 6.343532 5.803616 5.182673 5.084839 5.712233 6.101465 5.914932 5.306536 4.876771 5.162368 7.033502 7.049157 6.164519 6.204168 6.832304 6.524588 5.515577 5.800268 5.421661 6.451702 7.648823 7.913644 7.059560 4.498536 6.477819 8.509845 8.926511 7.517313 3.360669 2.139928 1.083726 2.170025 3.398960 3.828302 2.476058 0.000000 5.852645 6.947808 6.396592 6.111744 6.490390 7.192705 7.633177 7.442307 6.759911 6.922091 7.832867 8.276615 7.880921 6.977054 6.466971 6.263238 7.622267 8.359616 8.044108 8.388254 9.116940 8.454538 6.896546 6.122363 5.714716 6.441306 7.444920 7.754114 7.131436 5.080293 6.442800 8.163168 8.658057 7.628276 3.866600 3.392858 2.159525 1.084804 2.160626 3.392909 4.301681 2.516401 0.000000 5.009836 5.530669 5.130289 4.613171 5.789510 6.745608 7.586150 7.591571 6.733489 7.072257 8.273829 8.804399 8.246124 7.042837 6.395382 5.797939 7.030107 8.434925 8.438332 8.933056 9.797953 8.871378 6.775536 4.911879 4.784959 5.350231 5.963483 6.049161 5.544586 4.632016 5.630885 6.650485 6.781493 5.957588 3.361976 3.828336 3.398759 2.170412 1.083777 2.139378 4.908939 4.320707 2.517492 0.000000 2.871085 3.921461 3.225621 2.328141 4.066870 5.306419 6.250402 6.192798 5.144529 5.506890 6.850324 7.437633 6.853408 5.511724 4.727286 3.993408 5.714796 7.236883 7.142275 7.572980 8.506995 7.563012 5.253990 2.801872 3.256105 4.096600 4.474956 4.122859 3.297837 3.461585 4.804699 5.383017 4.843068 3.538243 2.075125 3.291983 3.826911 3.398461 2.165571 1.082349 4.151417 4.909056 4.309508 2.488347 0.000000 1.862182 4.563456 3.462902 2.825474 3.410009 4.581807 5.057697 4.569272 3.391151 3.417958 4.573975 5.131853 4.733879 3.620688 2.826800 2.692569 5.349556 6.083898 5.347356 5.287564 6.137542 5.525536 3.729143 2.651386 3.839454 4.888920 5.007480 4.123955 2.830958 4.202615 5.839963 6.026320 4.661841 2.373480 3.847338 4.745429 6.092684 6.624119 5.976642 4.600900 4.594783 6.863623 7.707986 6.678090 4.310030 0.000000 2.340471 4.519832 3.466029 3.183866 3.084038 4.050084 4.381502 3.896882 2.884817 3.088556 4.155727 4.884449 4.750165 3.826859 2.900213 2.400841 4.852115 5.356430 4.638304 4.718188 5.835790 5.627607 4.181853 3.551506 4.689099 5.803773 5.975160 5.089736 3.793889 4.916620 6.720075 6.994034 5.585936 3.253217 4.260620 5.009094 6.378116 7.020580 6.475674 5.129966 4.717568 7.069764 8.100803 7.228339 4.927913 0.972892 0.000000 C21H18N4NiO3(1+,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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.9430999999998 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1;46/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:47NiO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;s1;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2054023 0.1628283 0.1375191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 559 559 562 565 565 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1425.05072755746 -1425.05773423387 -0.007006676411 -1425.04978904156 0.007945192313 -1425.05846701434 -0.008677972782 -1425.05895797407 -0.000490959727 -1425.05897127249 -0.000013298415 -1425.05897313378 -0.000001861295 -1425.05897392278 -0.000000788997 -1425.05897408077 -0.000000157989 -1425.05897412737 -0.000000046603 -1425.05897415836 -0.000000030986 -1425.05897416983 -0.000000011471 -1425.05897417594 -0.000000006114 -1425.05897417720 -0.000000001261 -1425.05897417768 -0.000000000475 -1425.05897417780 -0.000000000124 -1425.05897417788 -0.000000000078 -1425.05897417796 -0.000000000079 -1425.05897417798 -0.000000000020 -1425.05897417797 0.000000000005 -1425.05897418 20 0.7810 1.351814630860e+03 -9.645265173673e+03 3.697663940569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1014621 IEndB= 1014621 NGot= 13421772800 MDV= 13421090160 LenX= 13421090160 LenY= 13420762404 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. 0.7810 alpha 102 103 104 105 106 107 108 109 110 111 112 O O O O O O V V V V V -0.292949 -0.284507 -0.279728 -0.277310 -0.264329 -0.264105 -0.148296 -0.089848 -0.074520 -0.058634 -0.055600 2.499958 1.319806 1.646628 2.260050 3.620086 1.651189 6.215791 1.654543 1.567152 1.605866 1.586668 beta 102 103 104 105 106 107 108 109 110 111 112 O O O O O V V V V V V -0.287416 -0.283355 -0.279099 -0.274821 -0.264089 -0.111910 -0.106906 -0.088893 -0.074324 -0.058482 -0.055486 2.043933 1.612422 1.303169 2.741658 1.278148 7.206226 7.455749 1.739245 1.569472 1.617924 1.594545 1.351814630860D+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 Ni 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 H H H H H N C C C C C H H H H H O H 61 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 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 0.00000 0.00367 -0.00411 0.07606 -0.00219 -0.00102 0.00088 -0.00021 -0.00122 -0.00347 0.00233 -0.00075 0.00431 -0.00057 0.13342 0.02164 0.00020 -0.00008 0.00007 0.00054 0.00009 0.00034 0.00143 0.00801 -0.00011 0.00043 -0.00004 0.00022 -0.00057 0.00023 -0.00011 -0.00005 -0.00003 -0.00012 0.00200 -0.00086 -0.00025 0.00003 0.00012 -0.00009 -0.00016 -0.00008 -0.00006 -0.00009 -0.00003 0.00419 0.00109 -0.00052 -2.22282 -4.61700 -46.10719 -2.46253 -1.14878 0.98636 -0.23402 -1.36771 -3.90390 2.61714 -0.84432 4.84714 -0.64612 43.10857 6.99356 0.90165 -0.36556 0.31462 2.41535 0.38958 1.53789 6.38757 2.58725 -0.11960 0.48412 -0.03954 0.24225 -0.63549 1.00615 -0.50249 -0.21668 -0.11440 -0.52618 0.64755 -0.97190 -0.28523 0.03913 0.13065 -0.09980 -0.71575 -0.36214 -0.27063 -0.39839 -0.11665 -2.54107 4.85576 -0.00019 -0.79316 -1.64746 -16.45219 -0.87869 -0.40991 0.35196 -0.08350 -0.48803 -1.39301 0.93386 -0.30127 1.72958 -0.23055 15.38221 2.49548 0.32173 -0.13044 0.11226 0.86186 0.13901 0.54876 2.27924 0.92320 -0.04268 0.17275 -0.01411 0.08644 -0.22676 0.35902 -0.17930 -0.07732 -0.04082 -0.18775 0.23106 -0.34680 -0.10178 0.01396 0.04662 -0.03561 -0.25540 -0.12922 -0.09657 -0.14216 -0.04162 -0.90672 1.73266 -0.00017 -0.74145 -1.54007 -15.37970 -0.82141 -0.38319 0.32901 -0.07806 -0.45622 -1.30220 0.87298 -0.28163 1.61683 -0.21552 14.37947 2.33280 0.30076 -0.12194 0.10494 0.80567 0.12995 0.51298 2.13066 0.86301 -0.03989 0.16148 -0.01319 0.08081 -0.21198 0.33561 -0.16761 -0.07228 -0.03816 -0.17551 0.21600 -0.32419 -0.09514 0.01305 0.04358 -0.03329 -0.23875 -0.12080 -0.09027 -0.13289 -0.03891 -0.84761 1.61971 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 -0.513895 0.046282 0.009572 -0.214477 0.003771 0.001116 0.003222 0.003300 0.006711 0.021198 0.001112 0.002429 -0.004078 -0.004370 -0.019895 0.051908 0.001234 0.001350 0.002318 0.001971 0.000029 -0.001173 -0.002069 0.021831 0.007123 0.001342 0.002833 0.001854 0.006076 0.002708 0.001519 0.001220 0.001452 0.001966 -0.005978 -0.004501 -0.000969 -0.001449 -0.000366 -0.003366 -0.004280 -0.001094 -0.000630 -0.000554 0.000133 0.115987 -0.018110 1.941094 -0.008853 0.006368 0.372710 0.004696 0.001109 -0.000988 -0.000892 0.000786 -0.003562 0.001095 0.004484 0.006232 0.021144 0.110082 -0.024351 0.000115 -0.000535 -0.001068 -0.000448 0.000865 0.002606 0.007022 -0.008535 -0.003721 -0.000072 -0.001704 -0.000929 -0.005072 -0.001872 -0.000623 -0.000581 -0.001038 -0.004745 -0.002854 -0.003504 -0.000529 -0.001001 -0.000645 -0.000977 -0.004219 -0.001013 -0.000485 -0.000169 0.001432 0.114450 0.001848 -1.427199 -0.037429 -0.015940 -0.158234 -0.008467 -0.002225 -0.002234 -0.002409 -0.007497 -0.017635 -0.002207 -0.006913 -0.002154 -0.016774 -0.090188 -0.027557 -0.001350 -0.000815 -0.001250 -0.001523 -0.000894 -0.001432 -0.004953 -0.013296 -0.003402 -0.001270 -0.001129 -0.000925 -0.001004 -0.000836 -0.000896 -0.000638 -0.000414 0.002779 0.008832 0.008005 0.001498 0.002450 0.001011 0.004343 0.008499 0.002108 0.001116 0.000723 -0.001565 -0.230438 0.016262 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 -0.583744 0.031548 0.010135 -0.073171 0.005566 0.002039 0.001199 -0.000259 -0.002719 -0.003840 -0.006529 -0.002047 -0.005544 0.003977 -0.162534 0.016795 0.001625 0.000565 -0.000301 -0.001502 -0.000785 0.000245 0.004676 0.004223 0.003881 0.001759 0.000922 -0.000885 0.000271 0.004522 0.001014 0.000347 -0.000057 -0.001057 0.000145 -0.000992 0.000335 -0.000663 -0.000535 -0.003174 -0.000857 0.000084 -0.000121 -0.000683 -0.006358 -0.022278 -0.002971 -0.274749 -0.003741 -0.001121 -0.016677 -0.000385 0.000118 -0.000294 -0.000917 -0.002855 0.001331 -0.000738 -0.000794 -0.000956 -0.000045 -0.028788 -0.005041 0.000100 -0.000117 -0.000345 -0.000346 -0.000114 0.000023 0.000406 -0.003072 0.002624 0.000235 -0.000586 -0.000971 -0.006793 0.006088 0.000801 -0.000205 -0.001388 -0.009143 0.001100 -0.001077 -0.000939 0.000560 0.001766 0.004336 -0.004614 -0.000290 0.000325 0.001139 0.005884 0.104526 0.008389 1.055871 0.000809 0.004003 0.148279 0.001104 0.000658 0.000178 0.000304 0.003264 0.003716 0.000340 0.001463 0.001664 0.002895 0.039390 -0.000501 0.000176 0.000003 0.000029 0.000199 0.000224 0.000610 0.002021 -0.001186 0.001804 -0.000301 0.000563 -0.000233 0.001394 0.003735 0.000251 0.000003 -0.000027 0.001715 -0.003843 0.000081 -0.000330 -0.001035 -0.000772 -0.005034 0.002475 -0.000040 -0.000525 -0.001288 -0.005142 0.071530 -0.003794 0.091 -0.2612 0.961 0.9724 0.2314 -0.0291 -0.2148 0.9371 0.2751 -1.7402 -0.6446 2.3848 83.115 30.787 -113.902 29.658 10.986 -40.643 27.724 10.269 -37.994 1 Ni 61 0.0915 -0.1269 0.9877 -0.4035 0.9021 0.1533 0.9104 0.4125 -0.0313 -0.0379 -0.0228 0.0607 2.741 1.652 -4.393 0.978 0.589 -1.567 0.914 0.551 -1.465 2 O 17 0.1247 -0.2199 0.9675 -0.646 0.7221 0.2474 0.7531 0.6559 0.052 -0.017 -0.0013 0.0183 -2.281 -0.178 2.459 -0.814 -0.064 0.877 -0.761 -0.059 0.82 3 C 13 0.9895 0.1346 -0.0529 0.0845 -0.2409 0.9669 -0.1174 0.9612 0.2498 -0.2235 -0.1966 0.4202 16.175 14.229 -30.404 5.772 5.077 -10.849 5.395 4.746 -10.142 4 O 17 0.0831 -0.1167 0.9897 0.7333 -0.6653 -0.14 0.6748 0.7374 0.0303 -0.0086 -0.0012 0.0098 -1.158 -0.162 1.32 -0.413 -0.058 0.471 -0.386 -0.054 0.44 5 C 13 0.1115 -0.2468 0.9626 0.7079 -0.6601 -0.2513 0.6975 0.7094 0.1011 -0.0024 -8.0E-4 0.0032 -0.319 -0.111 0.43 -0.114 -0.04 0.154 -0.107 -0.037 0.144 6 C 13 0.0999 -0.2224 0.9698 -0.2369 0.9414 0.2402 0.9664 0.2537 -0.0414 -0.0023 -0.0012 0.0035 -0.309 -0.167 0.476 -0.11 -0.06 0.17 -0.103 -0.056 0.159 7 C 13 0.1454 -0.1528 0.9775 0.0921 0.9858 0.1404 0.9851 -0.0696 -0.1574 -0.0026 -9.0E-4 0.0035 -0.348 -0.117 0.465 -0.124 -0.042 0.166 -0.116 -0.039 0.155 8 C 13 0.1242 -0.2866 0.95 0.449 0.87 0.2038 0.8848 -0.4012 -0.2367 -0.0089 1.0E-4 0.0087 -1.188 0.02 1.168 -0.424 0.007 0.417 -0.396 0.007 0.39 9 C 13 -0.0565 -0.2518 0.9661 0.137 0.9566 0.2573 0.989 -0.1469 0.0195 -0.0187 -0.0031 0.0218 -2.507 -0.418 2.925 -0.895 -0.149 1.044 -0.836 -0.139 0.976 10 C 13 0.7075 0.7013 0.0873 -0.0075 -0.1161 0.9932 0.7066 -0.7034 -0.0768 -0.0054 -0.0022 0.0077 -0.731 -0.301 1.032 -0.261 -0.107 0.368 -0.244 -0.1 0.344 11 C 13 0.0578 -0.1148 0.9917 0.853 0.5218 0.0107 -0.5187 0.8453 0.128 -0.0071 0.0012 0.006 -0.957 0.157 0.8 -0.341 0.056 0.285 -0.319 0.052 0.267 12 C 13 0.9181 0.3929 0.0516 0.0198 -0.1755 0.9843 -0.3958 0.9027 0.169 -0.0065 -0.0025 0.009 -0.873 -0.332 1.204 -0.311 -0.118 0.43 -0.291 -0.111 0.402 13 C 13 0.0283 -0.0786 0.9965 0.9885 -0.1462 -0.0396 0.1488 0.9861 0.0735 -0.017 -0.005 0.022 -2.282 -0.665 2.947 -0.814 -0.237 1.052 -0.761 -0.222 0.983 14 C 13 0.831 0.5538 0.0529 0.0407 -0.1554 0.987 -0.5548 0.818 0.1516 -0.13 -0.0976 0.2276 -5.016 -3.763 8.779 -1.79 -1.343 3.132 -1.673 -1.255 2.928 15 N 14 0.1883 -0.691 0.6979 -0.1015 0.6931 0.7137 0.9769 0.2052 -0.0603 -0.0284 -0.0273 0.0557 -1.096 -1.054 2.15 -0.391 -0.376 0.767 -0.366 -0.352 0.717 16 N 14 0.1046 -0.2276 0.9681 -0.5736 0.7814 0.2457 0.8124 0.581 0.0488 -0.0014 -0.001 0.0024 -0.736 -0.545 1.282 -0.263 -0.195 0.457 -0.246 -0.182 0.428 17 H 1 0.1088 -0.2185 0.9698 -0.247 0.939 0.2393 0.9629 0.2655 -0.0482 -8.0E-4 -7.0E-4 0.0015 -0.442 -0.364 0.807 -0.158 -0.13 0.288 -0.148 -0.122 0.269 18 H 1 0.0951 -0.0018 0.9955 0.0872 0.9962 -0.0066 0.9916 -0.0874 -0.0949 -0.0013 -0.0011 0.0024 -0.684 -0.584 1.268 -0.244 -0.208 0.453 -0.228 -0.195 0.423 19 H 1 0.0509 -0.1089 0.9927 0.4375 0.896 0.0759 0.8978 -0.4305 -0.0933 -0.0016 -0.0012 0.0027 -0.834 -0.622 1.455 -0.297 -0.222 0.519 -0.278 -0.207 0.485 20 H 1 0.0263 -0.1128 0.9933 0.8593 0.5103 0.0352 -0.5108 0.8526 0.1104 -9.0E-4 -4.0E-4 0.0014 -0.492 -0.236 0.728 -0.176 -0.084 0.26 -0.164 -0.079 0.243 21 H 1 0.0381 -0.1484 0.9882 0.9973 -0.057 -0.047 0.0633 0.9873 0.1458 -0.0015 -0.0012 0.0027 -0.813 -0.634 1.447 -0.29 -0.226 0.516 -0.271 -0.211 0.483 22 H 1 0.2206 -0.2376 0.946 0.8977 -0.3297 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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) GINC-N135 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_24_OH/Ni_31a_24_OH.com auto generated 1 2 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