Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 126 C1[X(C19H14N6NiO4)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) guess=read 434.93449999999984 1 4 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42,43/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:44NiO1C3O1C3C3C3C3C3C3C3C3C3C3NNHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423236/Gau-90767.inp" -scrdir="/localscratch/423236/" chk=Ni_32a_34_OOH_HSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) guess= 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=1,74=-35,116=2/1,2,3 4/5=2/1 5/5=2,8=3,13=1,38=5/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Ni_32a_34_OOH/Ni_32a_34_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 58 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 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 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 0 0 2 0 0 2 0 0 0 2 2 0 1 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 (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= 15753 NPrTT= 87732 LenC2= 13374 LenP2D= 42369. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 545 RedAO= T EigKep= 2.29D-04 NBF= 545 NBsUse= 545 1.00D-06 EigRej= -1.00D+00 NBFU= 545 (5D, 7F) 17 18 19 20 21 22 23 36 37 38 39 40 41 44 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 24 25 27 28 30 31 32 35 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 42 43 6-31+g(d) 15 16 26 29 33 34 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 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 7 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 7 No pseudopotential on this center. 34 7 No pseudopotential on this center. 35 6 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 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 418 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 44 44 44 1.00e+00 60 F 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 0 434.93449999999984 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42,43/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:44NiO1C3O1C3C3C3C3C3C3C3C3C3C3NNHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.148859 0.000000 2.936634 1.242300 0.000000 2.161620 2.259302 1.310571 0.000000 2.893175 2.391296 1.511320 2.386027 0.000000 4.219458 2.940800 2.578589 3.693686 1.393727 0.000000 4.737961 4.328869 3.823532 4.768844 2.391365 1.399096 0.000000 4.224971 5.071100 4.261694 4.885591 2.757119 2.426520 1.396306 0.000000 2.900758 4.721650 3.670194 3.951261 2.351363 2.777849 2.406489 1.401626 0.000000 2.937531 5.895204 4.731086 4.646712 3.641329 4.252052 3.815817 2.575571 1.482195 0.000000 4.288999 7.198728 6.070216 6.041073 4.870249 5.236513 4.479668 3.090967 2.538272 1.396300 0.000000 4.884657 8.288083 7.103621 6.867385 6.046020 6.555296 5.866430 4.482844 3.795801 2.406309 1.396018 0.000000 4.412012 8.253619 7.022555 6.535485 6.215996 6.986535 6.549958 5.239890 4.235919 2.756774 2.408462 1.394402 0.000000 3.106183 7.109348 5.869932 5.254345 5.263263 6.228396 6.055407 4.894659 3.649373 2.334176 2.745719 2.398124 1.394841 0.000000 2.110971 5.863289 4.628936 4.171584 3.929467 4.892273 4.794070 3.732917 2.399516 1.361641 2.403907 2.781564 2.397770 1.341798 0.000000 2.001906 3.529114 2.391590 2.616247 1.339808 2.379244 2.737602 2.374088 1.343657 2.368299 3.681161 4.769178 4.878015 3.939194 2.599900 0.000000 5.045424 2.707695 2.829053 4.101951 2.156095 1.083246 2.173348 3.417362 3.860741 5.332878 6.311535 7.637016 8.060722 7.265586 5.924799 3.357030 0.000000 5.822381 5.041197 4.724065 5.762608 3.381029 2.156200 1.084570 2.149671 3.391538 4.714465 5.172399 6.567461 7.387039 7.011346 5.790784 3.822158 2.509873 0.000000 5.068140 6.143853 5.343852 5.928267 3.840324 3.408676 2.156306 1.083234 2.168779 2.854181 2.846030 4.209264 5.209033 5.153985 4.176339 3.359383 4.317063 2.478356 0.000000 5.083945 7.492663 6.454702 6.625630 5.105528 5.180332 4.179508 2.808075 2.785299 2.158903 1.083434 2.157516 3.395237 3.828965 3.382338 4.093263 6.211012 4.674725 2.206152 0.000000 5.968085 9.286649 8.121458 7.934094 6.997043 7.386258 6.559872 5.163814 4.685885 3.392680 2.154116 1.084671 2.159384 3.390205 3.866230 5.758186 8.457806 7.143246 4.689392 2.487348 0.000000 5.256130 9.223355 7.985818 7.403925 7.253765 8.061103 7.632225 6.314960 5.317642 3.839884 3.403139 2.168277 1.083764 2.150496 3.366591 5.913980 9.132472 8.459331 6.239145 4.309977 2.514828 0.000000 3.168843 7.314074 6.090245 5.266350 5.740048 6.849777 6.852697 5.789175 4.464575 3.296028 3.829667 3.394732 2.167297 1.084758 2.065459 4.482770 7.838115 7.856039 6.148259 4.912586 4.308485 2.498733 0.000000 4.364107 7.515057 6.585488 5.305432 7.120894 8.500978 9.088596 8.463641 7.072818 6.484323 7.437851 7.233957 6.018132 4.849780 5.139561 6.352855 9.202675 10.172539 9.159554 8.480688 8.164473 6.128212 3.863590 0.000000 3.074617 6.358399 5.357289 4.109009 5.809222 7.179248 7.756048 7.156494 5.778432 5.292754 6.344198 6.319103 5.239673 3.949967 3.992425 5.030338 7.902190 8.837663 7.882853 7.349160 7.314412 5.562887 3.130038 1.389881 0.000000 2.075311 5.538272 4.490468 3.320283 4.862000 6.228990 6.804063 6.231918 4.861501 4.484730 5.631293 5.770698 4.828466 3.457894 3.235667 4.073633 6.970501 7.887328 6.992164 6.597453 6.812452 5.323638 2.837594 2.380991 1.345541 0.000000 2.924023 6.070045 5.114085 4.033532 5.507744 6.829520 7.397513 6.832987 5.505762 5.100604 6.164205 6.228367 5.258622 3.995794 3.903665 4.770277 7.540324 8.458414 7.563136 7.121175 7.223791 5.660362 3.341971 2.688735 2.307103 1.350747 0.000000 2.934836 5.629347 4.728607 3.939839 4.971104 6.164181 6.690580 6.197150 5.004090 4.780066 5.836769 6.085249 5.362708 4.203816 3.856303 4.325558 6.852190 7.697415 6.920581 6.673860 7.061676 5.906879 3.881302 4.175040 3.641490 2.400709 1.487085 0.000000 2.099528 4.670229 3.690521 3.143139 3.704810 4.848935 5.343616 4.895180 3.758373 3.773847 4.935548 5.450730 4.985767 3.833384 3.100012 3.062838 5.581042 6.349141 5.666574 5.671348 6.460408 5.737654 3.836112 4.878994 3.990272 2.645629 2.397394 1.348725 0.000000 3.103950 4.703586 3.898795 3.781984 3.686834 4.532237 4.934573 4.618783 3.785009 4.052639 5.081993 5.763316 5.572996 4.632290 3.797820 3.276005 5.195510 5.823510 5.340566 5.614717 6.687542 6.384591 4.851545 6.204704 5.332751 3.988748 3.638430 2.305592 1.344116 0.000000 4.391895 5.703598 5.073346 4.958747 4.966391 5.680941 6.047691 5.776391 5.066057 5.238067 6.101461 6.653491 6.433345 5.605846 4.972192 4.651222 6.233730 6.831690 6.398423 6.594516 7.487932 7.127826 5.738915 6.858797 6.206059 4.879498 4.173849 2.687656 2.379147 1.389961 0.000000 4.801903 6.508155 5.858508 5.464354 5.967915 6.850816 7.283172 6.924277 6.042173 5.984886 6.837850 7.159069 6.689868 5.816713 5.437366 5.550818 7.411646 8.126107 7.545009 7.472533 7.993487 7.219159 5.706536 6.286376 5.903668 4.676960 3.651625 2.277101 2.714581 2.372538 1.392959 0.000000 4.241102 6.498984 5.738245 5.060079 5.995461 7.079638 7.581117 7.126555 6.041475 5.815006 6.743202 6.921938 6.221027 5.216792 4.991019 5.444791 7.701480 8.524788 7.793222 7.528240 7.815294 6.664003 4.885927 4.992343 4.739287 3.617230 2.436716 1.334551 2.383471 2.748498 2.400269 1.344170 0.000000 4.226427 7.227122 6.345144 5.214878 6.826464 8.151801 8.726861 8.137479 6.802870 6.287642 7.245670 7.125980 6.017830 4.870896 5.040217 6.101699 8.837053 9.784632 8.831512 8.239470 8.055357 6.210800 4.037332 2.400000 2.748187 2.384552 1.333930 2.434842 3.612807 4.735647 4.990651 4.135901 2.792972 0.000000 4.780022 7.857978 6.969706 5.732301 7.515620 8.884959 9.474621 8.852829 7.472387 6.875032 7.802185 7.568057 6.343691 5.220305 5.543174 6.763227 9.574949 10.552837 9.540437 8.842625 8.476473 6.410094 4.235864 1.392744 2.372375 2.716429 2.277607 3.651034 4.674255 5.900981 6.285240 5.477993 4.136074 1.344234 0.000000 5.233625 8.278391 7.378627 6.087947 7.940885 9.313676 9.899020 9.264382 7.880429 7.254552 8.150105 7.867406 6.615924 5.537788 5.918772 7.182249 10.003212 10.977775 9.939840 9.197737 8.752236 6.623457 4.531825 1.082768 2.159788 3.363900 3.771489 5.257773 5.930917 7.264406 7.940968 7.357630 6.053052 3.381096 2.168135 0.000000 3.152650 6.271126 5.267980 4.070866 5.673762 7.001634 7.558766 6.976173 5.641656 5.205022 6.244621 6.271819 5.275355 4.033042 3.996652 4.918205 7.718510 8.620953 7.694052 7.211097 7.256694 5.643775 3.348436 2.170497 1.083618 2.073448 3.276956 4.474086 4.560617 5.866295 6.889535 6.750371 5.665582 3.830723 3.378367 2.528695 0.000000 3.186892 4.257335 3.479149 3.698241 2.949080 3.584672 3.908375 3.696792 3.078584 3.662726 4.683252 5.588084 5.639417 4.790259 3.753763 2.675016 4.272174 4.760013 4.447244 5.049555 6.487064 6.561038 5.208454 6.889263 5.867317 4.559502 4.471763 3.276476 2.074394 1.083751 2.169310 3.377897 3.831261 5.662567 6.748555 7.914261 6.234189 0.000000 5.263917 6.082423 5.588102 5.688563 5.365165 5.841036 6.118538 5.957908 5.483038 5.781836 6.530960 7.164730 7.114146 6.410404 5.729110 5.191258 6.304803 6.765735 6.504291 6.872126 7.919755 7.832552 6.652174 7.940943 7.265651 5.931153 5.256564 3.770397 3.362387 2.160243 1.082756 2.168003 3.381085 6.051504 7.356553 9.022925 7.914338 2.527304 0.000000 5.882173 7.406207 6.843678 6.478516 6.977206 7.793030 8.205301 7.871661 7.054428 6.976672 7.744342 8.002902 7.534885 6.746997 6.454297 6.605671 8.301905 8.994538 8.445281 8.346199 8.772860 7.986824 6.606611 7.035932 6.799634 5.633359 4.502467 3.248019 3.798935 3.373345 2.163973 1.084999 2.067675 4.746519 6.080607 8.083103 7.700123 4.307214 2.524647 0.000000 5.860460 8.842097 7.998247 6.758059 8.580822 9.948213 10.540923 9.907833 8.528494 7.885114 8.751007 8.422408 7.149960 6.122247 6.550788 7.837818 10.623796 11.616628 10.575396 9.801564 9.278686 7.093756 5.102831 2.163936 3.373233 3.800695 3.248044 4.500660 5.629691 6.796115 7.033736 6.079216 4.744935 2.067572 1.084928 2.525232 4.308120 7.697506 8.080979 6.533153 0.000000 2.127341 4.694688 3.613669 2.843918 3.664935 4.843504 5.342664 4.880446 3.716038 3.720741 4.894675 5.402982 4.922080 3.754936 3.020851 2.991244 5.586156 6.359248 5.656207 5.643809 6.419849 5.673593 3.749388 4.499433 3.137117 3.023511 4.318595 4.845032 4.210200 5.204874 6.513154 6.881532 6.178830 5.397087 5.444148 5.002284 2.476448 5.129450 7.361501 7.951435 6.488688 0.000000 2.904366 4.117234 3.285094 2.549593 3.753545 4.884256 5.646899 5.500116 4.508193 4.835731 6.061335 6.681918 6.249443 5.062653 4.251594 3.547844 5.401843 6.608832 6.379829 6.713509 7.694471 7.001736 4.997520 4.962196 3.689726 3.679067 4.929171 5.457634 4.839455 5.773551 7.058818 7.438291 6.753713 5.952379 5.941220 5.375829 2.985732 5.661393 7.876462 8.491526 6.949949 1.331485 0.000000 2.561875 3.198174 2.386774 1.576229 3.145392 4.355501 5.295973 5.298646 4.329507 4.848340 6.175861 6.900406 6.501781 5.244940 4.295017 3.161332 4.795608 6.273311 6.271726 6.800998 7.948614 7.310291 5.194384 5.047450 3.784914 3.483529 4.575473 4.914112 4.245047 5.091893 6.338587 6.754395 6.156562 5.660570 5.833006 5.607753 3.344879 4.986357 7.124960 7.792029 6.855528 1.859409 1.029708 0.000000 C19H14N6NiO4(1+,4) 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 0 434.93449999999984 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42,43/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:44NiO1C3O1C3C3C3C3C3C3C3C3C3C3NNHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2016993 0.1453545 0.1333458 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= 570 572 575 575 575 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -500.751216518000 -823.042060954724 -322.290844436724 -791.817862658160 31.224198296563 -1102.62920378179 -310.811341123625 -1186.34504370193 -83.715839920142 -1180.63848756841 5.706556133517 -1309.82862672907 -129.190139160659 -1401.55962935229 -91.731002623221 -1147.78020349373 253.779425858558 -1429.84343241851 -282.063228924781 -1381.57869581478 48.264736603732 -1463.06298848294 -81.484292668156 -1515.94387724667 -52.880888763731 -1420.49698442389 95.446892822778 -1521.07797256120 -100.580988137307 -1495.69326302677 25.384709534424 -1517.14879434847 -21.455531321695 -1525.65928552516 -8.510491176688 -1527.78951377861 -2.130228253454 -1527.42763499182 0.361878786791 -1529.95649499632 -2.528860004501 -1530.93384902267 -0.977354026347 -1530.47510044387 0.458748578792 -1530.92694999949 -0.451849555618 -1530.99989706218 -0.072947062684 -1531.00219659350 -0.002299531327 -1531.00666492239 -0.004468328885 -1531.00748350030 -0.000818577915 -1531.00795183654 -0.000468336232 -1531.00806842350 -0.000116586963 -1531.00811405771 -0.000045634217 -1531.00812497738 -0.000010919668 -1531.00812755151 -0.000002574132 -1531.00812835140 -0.000000799884 -1531.00812869332 -0.000000341920 -1531.00812891778 -0.000000224457 -1531.00812905578 -0.000000138003 -1531.00812909674 -0.000000040959 -1531.00812910314 -0.000000006398 -1531.00812910513 -0.000000001994 -1531.00812910639 -0.000000001261 -1531.00812910656 -0.000000000174 -1531.00812910662 -0.000000000060 -1531.00812910663 -0.000000000008 -1531.00812910665 -0.000000000015 -1531.00812910666 -0.000000000015 -1531.00812910668 -0.000000000022 -1531.00812911 47 3.7596 1.458256349560e+03 -1.018894034759e+04 3.882592785885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1039109 IEndB= 1039109 NGot= 13421772800 MDV= 13421073736 LenX= 13421073736 LenY= 13420737916 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. 3.7596 alpha 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O O V V V V V -0.392781 -0.390695 -0.384064 -0.370667 -0.363186 -0.357364 -0.347708 -0.327057 -0.222545 -0.213982 -0.200725 -0.192092 -0.189079 1.538671 2.344385 2.912839 1.834234 2.449513 3.631097 4.012205 3.105893 1.679961 1.627060 1.624245 1.632321 1.681861 beta 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O V V V V V V V V -0.374926 -0.370008 -0.363664 -0.357871 -0.332921 -0.263984 -0.221512 -0.213123 -0.205914 -0.199939 -0.193632 -0.190758 -0.188502 2.144804 2.177214 3.528030 3.047201 2.516314 2.836571 1.719383 2.191418 6.684545 2.145356 7.126339 2.513976 1.709871 1.458256349560D+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 Ni O C O C C C C C C C C C C N N H H H H H H H C C N C C N C C C N N C H H H H H H O 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 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 17 1 0.00000 0.00350 -0.00154 0.04453 -0.00212 0.00250 -0.00045 0.00279 -0.00221 -0.00089 0.00200 -0.00065 0.00303 -0.00200 0.09614 0.11279 0.00050 0.00010 0.00055 0.00046 0.00007 0.00030 0.00105 0.00235 -0.00018 0.08394 -0.00214 -0.00211 0.10178 -0.00147 0.00234 -0.00020 0.00070 0.00074 -0.00021 0.00019 0.00101 0.00107 0.00021 0.00016 0.00015 0.17900 0.08466 -0.00367 -0.00024 -0.70724 -0.57803 -8.99780 -0.79274 0.93557 -0.16937 1.04369 -0.82803 -0.33312 0.74764 -0.24470 1.13678 -0.74894 10.35454 12.14727 0.75153 0.14713 0.81550 0.68702 0.10978 0.44116 1.56859 0.87879 -0.06698 9.04061 -0.80070 -0.78947 10.96185 -0.55039 0.87680 -0.07630 0.07493 0.08023 -0.08000 0.28871 1.49966 1.58937 0.30742 0.24228 0.21939 -36.16921 -17.10720 -5.46181 -0.00008 -0.25236 -0.20625 -3.21064 -0.28287 0.33383 -0.06044 0.37242 -0.29546 -0.11887 0.26678 -0.08731 0.40563 -0.26724 3.69476 4.33445 0.26816 0.05250 0.29099 0.24515 0.03917 0.15742 0.55971 0.31357 -0.02390 3.22591 -0.28571 -0.28170 3.91146 -0.19639 0.31286 -0.02723 0.02674 0.02863 -0.02854 0.10302 0.53511 0.56713 0.10970 0.08645 0.07829 -12.90607 -6.10427 -1.94891 -0.00008 -0.23591 -0.19281 -3.00134 -0.26443 0.31207 -0.05650 0.34814 -0.27620 -0.11112 0.24939 -0.08162 0.37919 -0.24982 3.45390 4.05189 0.25068 0.04908 0.27202 0.22917 0.03662 0.14715 0.52323 0.29313 -0.02234 3.01562 -0.26708 -0.26334 3.65648 -0.18359 0.29247 -0.02545 0.02499 0.02676 -0.02668 0.09630 0.50023 0.53016 0.10255 0.08082 0.07318 -12.06475 -5.70635 -1.82186 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 0.167803 0.015277 0.004024 -0.160807 0.016355 0.009573 0.009425 0.009537 0.013199 0.008916 -0.003048 -0.000577 -0.006725 -0.005825 -0.081216 0.195940 0.003342 0.002953 0.003308 0.000450 -0.001250 -0.002327 -0.003169 0.011371 0.021077 0.164838 0.019911 0.016061 -0.057278 -0.006383 -0.005370 0.001197 0.009762 0.012690 0.009863 0.004773 0.019593 -0.005387 -0.002317 -0.000687 0.003456 2.295158 1.705302 -0.045614 -0.191952 -0.025168 0.010333 0.276500 0.003613 -0.006695 -0.000405 -0.007126 0.004736 0.006240 0.005800 0.007853 0.009958 0.023038 0.144553 -0.130148 -0.000724 -0.001570 -0.001511 0.001368 0.002594 0.004688 0.012236 -0.004697 -0.022266 -0.074025 -0.022032 -0.022010 -0.071800 -0.018397 -0.003319 -0.008812 -0.009090 -0.007778 -0.009530 -0.003143 -0.016177 -0.008776 -0.002297 -0.001706 -0.002038 -1.373989 -0.885965 0.026557 0.024149 0.009891 -0.014357 -0.115693 -0.019969 -0.002878 -0.009020 -0.002410 -0.017935 -0.015156 -0.002752 -0.007276 -0.003233 -0.017213 -0.063337 -0.065791 -0.002618 -0.001383 -0.001798 -0.001818 -0.001344 -0.002360 -0.009067 -0.006675 0.001190 -0.090813 0.002121 0.005949 0.129078 0.024780 0.008689 0.007616 -0.000672 -0.004912 -0.000332 -0.001630 -0.003416 0.014163 0.004614 0.002393 -0.001419 -0.921169 -0.819337 0.019057 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 -0.060971 -0.015598 -0.015265 -0.109637 -0.018928 -0.005529 -0.000906 0.003138 0.014162 0.012036 0.006792 0.001860 0.001193 -0.010657 0.079028 -0.009618 -0.003665 -0.000210 0.002997 0.003711 0.001043 -0.001571 -0.012587 -0.001697 -0.005640 -0.014014 0.000540 0.001727 0.024767 -0.001639 0.000985 0.000462 0.003351 0.001266 -0.001146 -0.001261 -0.006990 -0.002033 -0.000124 0.000289 -0.000341 0.330318 0.222127 -0.003780 -0.047594 0.060846 0.010191 -0.036958 0.011800 0.004088 0.006223 0.005165 0.015465 0.013154 0.002163 0.002580 -0.000679 0.000735 0.012648 0.085078 0.001982 0.001811 0.002775 0.001898 0.000443 -0.000259 -0.001616 0.001641 0.009742 0.001618 -0.013771 -0.015291 -0.109464 0.005746 -0.004406 -0.003145 -0.016867 -0.012564 -0.000462 0.002704 0.012714 0.008924 0.000430 -0.001590 -0.000284 0.377164 0.267106 -0.004916 0.017202 -0.010160 -0.002757 0.142967 -0.001919 -0.002073 0.001490 0.000722 0.010816 0.010657 0.004709 0.003983 0.003317 0.008507 0.060433 -0.009731 -0.000919 0.000036 0.001350 0.002213 0.001440 0.001430 0.002623 0.000558 -0.005893 0.004816 -0.003628 -0.005487 -0.045542 -0.009520 -0.002513 -0.003733 -0.001264 0.000075 -0.002129 -0.000468 -0.003020 -0.005301 -0.001561 -0.000842 -0.000081 -0.137549 0.032256 -0.040166 0.1571 0.9867 -0.0419 0.2867 -0.005 0.958 0.9451 -0.1625 -0.2837 -0.2024 0.0098 0.1926 9.667 -0.469 -9.198 3.449 -0.167 -3.282 3.224 -0.156 -3.068 1 Ni 61 0.6995 0.1618 -0.6961 0.0136 0.9709 0.2393 0.7145 -0.1768 0.6769 -0.0489 -0.0279 0.0768 3.537 2.018 -5.555 1.262 0.72 -1.982 1.18 0.673 -1.853 2 O 17 -0.4806 -0.1663 0.861 0.5917 0.6632 0.4584 -0.6472 0.7297 -0.2204 -0.0195 -0.0052 0.0247 -2.619 -0.697 3.315 -0.934 -0.249 1.183 -0.873 -0.232 1.106 3 C 13 0.9742 0.1958 0.1122 -0.0448 -0.3196 0.9465 -0.2212 0.9271 0.3026 -0.1871 -0.1622 0.3493 13.538 11.738 -25.277 4.831 4.189 -9.019 4.516 3.915 -8.431 4 O 17 -0.3506 -0.1757 0.9199 0.4704 0.8163 0.3352 0.8098 -0.5502 0.2035 -0.0241 -0.0081 0.0322 -3.234 -1.085 4.318 -1.154 -0.387 1.541 -1.079 -0.362 1.44 5 C 13 0.2536 0.9529 0.1661 -0.316 -0.0807 0.9453 0.9142 -0.2922 0.2807 -0.0085 -0.0041 0.0126 -1.144 -0.546 1.69 -0.408 -0.195 0.603 -0.382 -0.182 0.564 6 C 13 -0.2918 -0.1549 0.9439 -0.0099 0.9872 0.159 0.9564 -0.0371 0.2896 -0.0112 -2.0E-4 0.0113 -1.501 -0.021 1.522 -0.536 -0.007 0.543 -0.501 -0.007 0.508 7 C 13 -0.1952 0.9791 0.0569 -0.3237 -0.1191 0.9386 0.9258 0.1648 0.3402 -0.0077 -0.0043 0.012 -1.035 -0.575 1.609 -0.369 -0.205 0.574 -0.345 -0.192 0.537 8 C 13 -0.3044 -0.1929 0.9328 -0.5852 0.8106 -0.0233 0.7516 0.553 0.3596 -0.0252 -0.0058 0.031 -3.384 -0.778 4.162 -1.208 -0.278 1.485 -1.129 -0.26 1.388 9 C 13 -0.3088 -0.2174 0.9259 -0.647 0.7616 -0.0369 0.6972 0.6105 0.3759 -0.022 -0.0045 0.0265 -2.958 -0.604 3.562 -1.056 -0.216 1.271 -0.987 -0.201 1.188 10 C 13 0.8478 -0.511 0.1422 -0.2935 -0.2287 0.9282 0.4418 0.8286 0.3438 -0.0068 -0.0046 0.0114 -0.91 -0.617 1.526 -0.325 -0.22 0.545 -0.303 -0.206 0.509 11 C 13 -0.2524 -0.1984 0.9471 0.9372 -0.2935 0.1883 0.2406 0.9351 0.26 -0.0088 -6.0E-4 0.0094 -1.181 -0.086 1.267 -0.421 -0.031 0.452 -0.394 -0.029 0.423 12 C 13 0.9545 -0.1201 0.2729 -0.2926 -0.201 0.9349 0.0574 0.9722 0.227 -0.0071 -0.0037 0.0108 -0.949 -0.501 1.45 -0.338 -0.179 0.517 -0.316 -0.167 0.484 13 C 13 -0.2406 -0.2472 0.9386 0.9253 0.2337 0.2987 -0.2932 0.9404 0.1725 -0.0196 -0.0083 0.0279 -2.636 -1.111 3.747 -0.94 -0.396 1.337 -0.879 -0.371 1.25 14 C 13 0.921 -0.3362 0.1969 -0.2634 -0.165 0.9505 0.287 0.9272 0.2406 -0.1074 -0.0773 0.1847 -4.141 -2.983 7.123 -1.477 -1.064 2.542 -1.381 -0.995 2.376 15 N 14 -0.0134 0.9865 0.1631 -0.2865 -0.1601 0.9446 0.958 -0.0341 0.2848 -0.1316 -0.0899 0.2216 -5.077 -3.469 8.546 -1.811 -1.238 3.049 -1.693 -1.157 2.85 16 N 14 -0.4209 -0.296 0.8575 0.3456 0.8217 0.4533 0.8387 -0.4871 0.2435 -0.0033 -0.0028 0.006 -1.746 -1.479 3.226 -0.623 -0.528 1.151 -0.583 -0.493 1.076 17 H 1 -0.3397 -0.212 0.9163 -0.0394 0.9766 0.2114 0.9397 -0.0357 0.3401 -0.0021 -0.0016 0.0036 -1.101 -0.829 1.93 -0.393 -0.296 0.689 -0.367 -0.276 0.644 18 H 1 -0.2338 -0.3468 0.9083 -0.4934 0.8473 0.1965 0.8378 0.4023 0.3692 -0.003 -0.0029 0.006 -1.615 -1.57 3.185 -0.576 -0.56 1.137 -0.539 -0.524 1.063 19 H 1 0.0134 -0.4649 0.8852 0.7869 -0.5413 -0.2962 0.6169 0.7006 0.3586 -0.003 -0.0028 0.0058 -1.575 -1.503 3.078 -0.562 -0.536 1.098 -0.525 -0.501 1.027 20 H 1 -0.2794 -0.2364 0.9306 0.93 -0.3078 0.201 0.2389 0.9216 0.3059 -0.0018 -0.0015 0.0033 -0.983 -0.8 1.783 -0.351 -0.285 0.636 -0.328 -0.267 0.595 21 H 1 0.7635 0.2756 -0.5841 0.6126 -0.0229 0.79 -0.2044 0.961 0.1863 -0.0027 -0.0026 0.0053 -1.439 -1.389 2.827 -0.513 -0.496 1.009 -0.48 -0.463 0.943 22 H 1 0.8702 0.4701 0.1475 -0.0778 -0.1646 0.9833 -0.4865 0.8671 0.1067 -0.0102 -0.0094 0.0196 -5.465 -5.004 10.468 -1.95 -1.786 3.735 -1.823 -1.669 3.492 23 H 1 -0.1124 -0.3052 0.9456 0.0682 0.947 0.3138 0.9913 -0.0998 0.0856 -0.007 -0.0046 0.0117 -0.946 -0.622 1.568 -0.338 -0.222 0.559 -0.316 -0.207 0.523 24 C 13 0.0795 0.9769 0.1984 -0.411 -0.1492 0.8993 0.9081 -0.153 0.3897 -0.0239 -0.0023 0.0262 -3.21 -0.307 3.517 -1.145 -0.109 1.255 -1.071 -0.102 1.173 25 C 13 -0.0208 -0.271 0.9623 0.0547 0.9608 0.2718 0.9983 -0.0583 0.0052 -0.0922 -0.0735 0.1657 -3.556 -2.833 6.389 -1.269 -1.011 2.28 -1.186 -0.945 2.131 26 N 14 0.0418 0.985 0.1677 0.4815 -0.1669 0.8604 0.8754 0.0448 -0.4812 -0.0226 -0.0049 0.0275 -3.036 -0.655 3.691 -1.083 -0.234 1.317 -1.013 -0.219 1.231 27 C 13 0.0366 0.9783 0.2041 0.5973 -0.1851 0.7804 0.8012 0.0934 -0.5911 -0.0231 -0.0045 0.0275 -3.099 -0.598 3.696 -1.106 -0.213 1.319 -1.034 -0.199 1.233 28 C 13 0.9099 -0.1235 0.396 0.033 0.9732 0.2275 -0.4134 -0.194 0.8896 -0.1083 -0.0816 0.1899 -4.176 -3.147 7.323 -1.49 -1.123 2.613 -1.393 -1.05 2.443 29 N 14 0.0316 0.9788 0.2022 0.9846 0.0043 -0.1745 0.1717 -0.2046 0.9637 -0.0204 -0.0074 0.0278 -2.74 -0.994 3.734 -0.978 -0.355 1.332 -0.914 -0.332 1.245 30 C 13 0.9612 -0.0866 0.2618 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3.71896 3.72619 3.76281 3.80745 7.42046 7.45670 7.45698 7.46000 7.49025 7.49067 7.50231 23.79054 4-A. 0.2612 9.5072 4.0669 10.3438 -107.8787 -157.0342 -142.8908 7.4944 23.8097 -7.8451 28.0559 -21.0996 -6.9562 7.4944 23.8097 -7.8451 37.5024 220.2685 58.0706 5.8287 29.0583 -66.4566 -52.6926 -49.6560 24.5239 16.7277 -4592.1332 -3281.3375 -2257.5209 -92.2337 546.7482 242.0419 38.8694 -25.8386 -143.1645 -1547.9402 -1354.9367 -1050.6029 -2.4551 59.7421 12.9655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N40 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_32a_34_OOH/Ni_32a_34_OOH.com auto generated 1 4 Version=ES64L-G09RevE.01 State=4-A HF=-1531.0081291 S2=3.759605 S2-1=0. 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