Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C25H17N3NiO4)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 464.97859999999974 0 3 AuxInfo=1/0/N:22,23,21,24,19,18,26,20,25,17;39,40,38,41,36,35,43,37,42,34;7,6,8,5,9,3,10,13,2,4,11,12;1/E:;;(2,3)(4,5)(6,7)(9,10,11,12);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;/rA:50NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;s1;s34;s35;s36;s37;s38;s39;s40;s37s41;s34s42;s35;s36;s38;s39;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408670/Gau-3955.inp" -scrdir="/localscratch/408670/" chk=Ni_31a_28_VAC_HSb3lyp.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_28_VAC/Ni_31a_28_VAC.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 58 16 12 16 12 12 12 12 12 12 16 16 14 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 12 12 12 12 1 1 1 1 1 1 1 57.9353471 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 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 0 0 0 0 1 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 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= 19110 NPrTT= 107595 LenC2= 14521 LenP2D= 45685. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 590 RedAO= T EigKep= 3.50D-04 NBF= 590 NBsUse= 590 1.00D-06 EigRej= -1.00D+00 NBFU= 590 (5D, 7F) 14 15 16 27 28 29 30 31 32 33 44 45 46 47 48 49 50 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 26 35 36 37 38 39 40 41 42 43 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 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 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 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 7 No pseudopotential on this center. 35 6 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 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 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. 0.10000e-02 0.10000e-05 F 1 463 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 50 50 50 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 0 0 0 464.97859999999974 AuxInfo=1/0/N:22,23,21,24,19,18,26,20,25,17;39,40,38,41,36,35,43,37,42,34;7,6,8,5,9,3,10,13,2,4,11,12;1/E:;;(2,3)(4,5)(6,7)(9,10,11,12);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;/rA:50NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;s1;s34;s35;s36;s37;s38;s39;s40;s37s41;s34s42;s35;s36;s38;s39;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.130954 0.000000 2.901619 1.252933 0.000000 2.117607 2.259782 1.292005 0.000000 2.872488 2.395478 1.516043 2.375017 0.000000 4.195608 2.966739 2.602580 3.694454 1.395438 0.000000 4.710558 4.354452 3.843189 4.762753 2.397483 1.399843 0.000000 4.193987 5.090917 4.271990 4.868320 2.766045 2.429576 1.399938 0.000000 2.870717 4.720756 3.659834 3.919114 2.348559 2.766789 2.397901 1.395305 0.000000 2.899078 5.904534 4.725145 4.607311 3.660169 4.272722 3.843421 2.602392 1.516006 0.000000 2.118579 5.856036 4.609323 4.141306 3.921332 4.870266 4.763548 3.694374 2.375677 1.291571 0.000000 4.128143 7.045899 5.904421 5.854437 4.720505 5.090785 4.353626 2.965634 2.394813 1.253181 2.259500 0.000000 1.978822 3.527711 2.381809 2.590963 1.338247 2.371527 2.732061 2.370941 1.338121 2.382144 2.593346 3.527545 0.000000 5.027887 2.745158 2.864433 4.116959 2.157430 1.083633 2.171555 3.419387 3.850122 5.353706 5.906250 6.167001 3.351377 0.000000 5.795274 5.068707 4.745996 5.759120 3.385317 2.155412 1.084793 2.155402 3.385536 4.745885 5.759408 5.067316 3.816850 2.504064 0.000000 5.025853 6.167089 5.353015 5.904395 3.849388 3.419155 2.171289 1.083624 2.157272 2.864179 4.116261 2.743804 3.350871 4.328806 2.503469 0.000000 2.034809 5.417775 4.350534 3.166857 4.750617 6.115968 6.693551 6.126087 4.763344 4.379257 3.200235 5.454763 3.973197 6.860757 7.776184 6.877339 0.000000 2.963166 5.476277 4.612223 3.322791 5.374015 6.769244 7.542072 7.147943 5.829041 5.615923 4.478021 6.731242 4.854813 7.369052 8.616967 7.981265 1.373149 0.000000 4.273802 6.682545 5.903342 4.612781 6.720582 8.113746 8.884293 8.452807 7.113233 6.766751 5.555712 7.810141 6.189801 8.692914 9.960020 9.251172 2.406562 1.372773 0.000000 4.851568 7.733952 6.856126 5.588012 7.486446 8.861037 9.483353 8.890302 7.519867 6.929997 5.664020 7.835721 6.779011 9.532752 10.561475 9.581781 2.817239 2.417387 1.420381 0.000000 6.270321 9.025393 8.206708 6.934652 8.887742 10.261361 10.891089 10.285506 8.914582 8.265696 6.991933 9.110042 8.193508 10.912671 11.966969 10.953729 4.235740 3.737852 2.501342 1.419172 0.000000 7.038562 10.062186 9.176140 7.934834 9.714101 11.054965 11.562609 10.842388 9.479434 8.668812 7.411899 9.373867 8.908403 11.770661 12.626291 11.413620 5.042514 4.840059 3.746002 2.423904 1.380684 0.000000 6.678516 10.021643 9.034623 7.859591 9.363648 10.646055 11.001307 10.166715 8.833348 7.887683 6.682065 8.463442 8.435469 11.440975 12.041103 10.636566 4.833192 5.025689 4.239018 2.820209 2.437535 1.419609 0.000000 5.419799 8.927123 7.879342 6.753134 8.095405 9.352286 9.655579 8.796055 7.468092 6.515068 5.319421 7.108410 7.118128 10.182299 10.690421 9.257801 3.707003 4.188247 3.746429 2.470585 2.829171 2.428670 1.378806 0.000000 4.304811 7.679871 6.662678 5.477841 7.020579 8.340105 8.783468 8.043946 6.678001 5.912378 4.655978 6.707761 6.137005 9.118541 9.847759 8.632138 2.412129 2.767419 2.439346 1.432244 2.456283 2.801863 2.421211 1.420916 0.000000 2.954068 6.573787 5.473647 4.364760 5.684223 6.983064 7.382614 6.634826 5.265457 4.554232 3.305784 5.434032 4.741802 7.803277 8.447731 7.242296 1.330405 2.330932 2.756565 2.442493 3.736847 4.216446 3.726771 2.479105 1.415139 0.000000 2.953904 4.730897 3.992659 2.732905 4.941013 6.315588 7.220555 6.996670 5.760479 5.796196 4.794238 6.977899 4.644655 6.809388 8.271053 7.907445 2.085236 1.083667 2.152229 3.415814 4.645896 5.832402 6.096486 5.269848 3.849459 3.282384 0.000000 5.090865 6.989061 6.361686 5.094444 7.341426 8.724698 9.597237 9.268259 7.959533 7.714413 6.531465 8.789522 6.949905 9.210940 10.660333 10.113185 3.381357 2.132971 1.084996 2.178038 2.759950 4.130085 4.906259 4.639829 3.432413 3.840883 2.487785 0.000000 6.883420 9.294194 8.580134 7.300075 9.402327 10.788206 11.515434 10.997566 9.633912 9.082993 7.812707 9.984997 8.814805 11.368638 12.591862 11.721198 4.878786 4.105003 2.742489 2.166716 1.085695 2.150568 3.426770 3.914866 3.438586 4.605860 4.843482 2.555155 0.000000 8.113118 11.045318 10.196265 8.947776 10.775999 12.120342 12.643069 11.926509 10.564622 9.741541 8.486066 10.421947 9.988599 12.819229 13.706125 12.491822 6.106597 5.817924 4.634588 3.409618 2.138908 1.085685 2.167257 3.401963 3.887421 5.302113 6.767810 4.843044 2.477934 0.000000 7.560170 10.978460 9.970647 8.828770 10.216974 11.460158 11.732442 10.833983 9.533298 8.500110 7.348471 8.954883 9.240683 12.283969 12.749956 11.226773 5.801262 6.085171 5.324292 3.905283 3.410180 2.169639 1.085279 2.140571 3.409881 4.614778 7.161367 5.975274 4.310986 2.482303 0.000000 5.448228 9.114079 8.008339 6.982007 8.027202 9.201125 9.355503 8.397990 7.125057 6.052617 4.953125 6.495555 6.959667 10.088871 10.353863 8.753003 4.036868 4.803926 4.605920 3.449060 3.915074 3.421958 2.151621 1.085949 2.168149 2.709025 5.855697 5.573058 5.000766 4.308211 2.485646 0.000000 2.980296 6.804257 5.635412 4.689646 5.562872 6.755994 6.962776 6.074967 4.743021 3.842138 2.653106 4.585664 4.475732 7.658121 7.995328 6.564042 2.062617 3.301137 3.841831 3.435296 4.624858 4.873279 4.096091 2.725814 2.174764 1.085921 4.143981 4.925626 5.567397 5.941670 4.806156 2.502997 0.000000 2.059794 4.881049 3.823291 3.143015 3.841323 5.008729 5.471259 4.967870 3.791143 3.722960 3.056241 4.753788 3.120952 5.772371 6.486816 5.709134 3.021088 3.441015 4.651182 5.411110 6.748813 7.624293 7.426351 6.285419 5.124266 3.991566 3.163055 5.264594 7.219004 8.647671 8.339062 6.426560 4.186984 0.000000 2.960018 6.234057 5.161582 4.372311 5.122316 6.257940 6.557766 5.852084 4.636823 4.138350 3.305858 4.955491 4.228150 7.078583 7.556664 6.430376 3.259845 3.679361 4.618264 5.156396 6.379199 7.142915 6.916412 5.853008 4.832891 3.899518 3.681135 5.258759 6.885821 8.125547 7.773580 5.993449 4.087768 1.372305 0.000000 4.278675 7.138565 6.173514 5.459516 6.154908 7.189365 7.458507 6.792637 5.704311 5.232858 4.541561 5.897480 5.365528 7.951672 8.390414 7.303697 4.509788 4.692320 5.458921 6.029456 7.109940 7.885206 7.761752 6.827225 5.864390 5.111659 4.589779 5.927181 7.504275 8.789126 8.593163 7.016182 5.344257 2.406335 1.373170 0.000000 4.874775 6.927343 6.137691 5.610623 6.181638 7.086436 7.439197 6.984640 6.070421 5.912176 5.419435 6.611299 5.646538 7.715080 8.292299 7.547576 5.402030 5.414007 6.261828 7.050443 8.142456 9.040700 9.021331 8.093068 7.024863 6.217352 5.034474 6.572727 8.417715 9.931419 9.898790 8.323970 6.496051 2.816812 2.417299 1.420318 0.000000 6.294002 8.107924 7.415678 6.940897 7.468318 8.278213 8.593617 8.172362 7.356633 7.189613 6.754979 7.779623 6.994760 8.846394 9.372449 8.668870 6.740813 6.649817 7.366130 8.144857 9.120869 10.009984 10.060910 9.226111 8.207783 7.509376 6.250693 7.560096 9.311304 10.830372 10.910888 9.484332 7.806822 4.235485 3.738382 2.501912 1.419372 0.000000 7.072006 8.214666 7.702132 7.395235 7.801687 8.470252 8.845641 8.613009 7.953273 8.009945 7.701979 8.623060 7.539861 8.898473 9.530562 9.138855 7.696264 7.519796 8.289597 9.201410 10.194056 11.165242 11.277484 10.431621 9.338746 8.590573 6.959844 8.386780 10.309670 11.982989 12.163605 10.712626 8.910755 5.041803 4.840114 3.746379 2.424101 1.380647 0.000000 6.721973 7.197019 6.837238 6.707862 6.988555 7.552165 8.035079 8.007131 7.464013 7.784677 7.582995 8.493520 6.947969 7.853375 8.667450 8.618508 7.584445 7.392635 8.300065 9.342873 10.429500 11.481867 11.599463 10.679441 9.488677 8.624030 6.681694 8.382911 10.535653 12.347734 12.536497 10.959655 8.947774 4.831880 5.024925 4.238907 2.820189 2.437332 1.419491 0.000000 5.467234 5.864855 5.462676 5.362971 5.631766 6.255046 6.818507 6.828188 6.244087 6.670401 6.472775 7.483044 5.633858 6.579121 7.513568 7.525818 6.474655 6.350923 7.381910 8.452242 9.629811 10.693160 10.758691 9.767424 8.535885 7.577219 5.604683 7.544338 9.795848 11.611665 11.714997 10.023618 7.882626 3.705188 4.186701 3.745748 2.470246 2.828863 2.428584 1.378893 0.000000 4.344165 5.669087 4.996022 4.655616 5.104704 5.946106 6.443560 6.213743 5.405902 5.599145 5.246017 6.439044 4.817969 6.468156 7.273139 6.901513 5.238260 5.232097 6.273991 7.234540 8.436990 9.431801 9.423955 8.412497 7.223900 6.262857 4.635719 6.565717 8.694315 10.371964 10.357513 8.642197 6.546460 2.410828 2.765980 2.438488 1.431782 2.455973 2.801766 2.421217 1.420823 0.000000 2.998429 4.529351 3.704276 3.318704 3.817847 4.813546 5.396897 5.164421 4.239642 4.535963 4.146210 5.531201 3.492941 5.409862 6.321961 5.958375 4.134304 4.287051 5.494235 6.444821 7.750911 8.731237 8.643596 7.544920 6.323757 5.230218 3.703083 5.918723 8.095384 9.727403 9.587514 7.733107 5.474900 1.328184 2.328870 2.756100 2.443025 3.737577 4.217235 3.727423 2.479478 1.416013 0.000000 2.928110 6.700298 5.549873 4.660623 5.460317 6.637409 6.856437 6.007014 4.703195 3.915847 2.877100 4.663734 4.405774 7.526823 7.880129 6.515633 2.811098 3.465759 4.268550 4.526795 5.727643 6.343853 5.986443 4.893221 4.002663 3.113034 3.782550 5.057784 6.360604 7.340346 6.793537 4.969771 3.214692 2.085574 1.083866 2.151766 3.415383 4.645984 5.832234 6.095766 5.268564 3.848289 3.280857 0.000000 5.085232 8.182132 7.188798 6.414356 7.141524 8.177585 8.366283 7.595523 6.492021 5.821268 5.078600 6.342260 6.262709 8.977297 9.291030 8.014515 5.043273 5.227357 5.786477 6.168343 7.105554 7.760816 7.621047 6.791472 5.988563 5.419390 5.283271 6.249294 7.511008 8.600112 8.377256 6.970999 5.629099 3.381047 2.133397 1.085043 2.178318 2.761251 4.131278 4.906850 4.639664 3.431859 3.840428 2.486800 0.000000 6.898760 9.056244 8.300174 7.737887 8.322033 9.168433 9.412539 8.875310 8.010786 7.661404 7.162921 8.154979 7.731030 9.794311 10.204669 9.300442 7.143880 7.068165 7.643178 8.284160 9.152831 9.950730 9.994542 9.242277 8.336955 7.761666 6.801382 7.841864 9.348504 10.715092 10.784648 9.495189 8.045792 4.878849 4.106025 2.743245 2.166838 1.085757 2.150644 3.426676 3.914620 3.438239 4.606521 4.843856 2.556788 0.000000 8.145423 9.235207 8.763377 8.466418 8.861417 9.485843 9.830088 9.600773 8.982217 9.009386 8.715589 9.561543 8.608343 9.886829 10.471794 10.081995 8.710316 8.494382 9.188431 10.078592 11.001126 11.956874 12.105126 11.314266 10.256000 9.568689 7.946488 9.231006 11.072236 12.729640 12.970614 11.608162 9.896320 6.105958 5.818142 4.635023 3.409784 2.138797 1.085726 2.167360 3.402064 3.887370 5.302944 6.767731 4.844372 2.477866 0.000000 7.607450 7.605005 7.401250 7.395843 7.580601 8.014385 8.524976 8.633423 8.213333 8.655303 8.529210 9.354795 7.686219 8.191948 9.064458 9.244363 8.535005 8.294911 9.203017 10.301691 11.378597 12.468264 12.623942 11.709530 10.491840 9.619084 7.515479 9.223048 11.436363 13.323361 13.575282 12.002556 9.952452 5.799738 6.084287 5.324202 3.905287 3.410066 2.169612 1.085299 2.140654 3.409882 4.615278 7.160577 5.975977 4.311016 2.482577 0.000000 5.502544 5.149394 4.932286 5.043895 5.159608 5.655688 6.335203 6.558765 6.107862 6.770840 6.676070 7.639798 5.410438 5.832333 6.968152 7.325449 6.683449 6.553698 7.660059 8.801528 10.022423 11.126543 11.195623 10.167592 8.889722 7.866388 5.709739 7.805740 10.177102 12.065503 12.174600 10.417956 8.164408 4.034310 4.801644 4.604874 3.448575 3.914798 3.422003 2.151885 1.085983 2.167917 2.708688 5.853813 5.572510 5.000550 4.308533 2.485989 0.000000 3.042648 3.545509 2.850681 2.756485 3.064471 3.993925 4.762179 4.790933 4.021408 4.667090 4.440097 5.727998 3.102306 4.464671 5.655524 5.692618 4.437259 4.567988 5.850069 6.882763 8.220784 9.243283 9.166782 8.040433 6.778179 5.624117 3.847705 6.238168 8.541410 10.251793 10.128829 8.221361 5.855788 2.063182 3.300598 3.841202 3.433808 4.622720 4.870201 4.092290 2.721801 2.172704 1.085612 4.144815 4.925055 5.565660 5.938563 4.801892 2.497961 0.000000 C25H17N3NiO4(3) 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 0 464.97859999999974 AuxInfo=1/0/N:22,23,21,24,19,18,26,20,25,17;39,40,38,41,36,35,43,37,42,34;7,6,8,5,9,3,10,13,2,4,11,12;1/E:;;(2,3)(4,5)(6,7)(9,10,11,12);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;/rA:50NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;s1;s34;s35;s36;s37;s38;s39;s40;s37s41;s34s42;s35;s36;s38;s39;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1438341 0.0944838 0.0726972 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= 598 599 600 602 604 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1597.59170548762 -1597.59977280714 -0.008067319514 -1597.59912734165 0.000645465484 -1597.60044498904 -0.001317647386 -1597.60046556628 -0.000020577240 -1597.60046877218 -0.000003205895 -1597.60046972950 -0.000000957326 -1597.60046982221 -0.000000092711 -1597.60046987000 -0.000000047785 -1597.60046990297 -0.000000032974 -1597.60046992955 -0.000000026575 -1597.60046996567 -0.000000036124 -1597.60046998022 -0.000000014551 -1597.60046998337 -0.000000003151 -1597.60046998446 -0.000000001083 -1597.60046998471 -0.000000000251 -1597.60046998478 -0.000000000068 -1597.60046998476 0.000000000012 -1597.60046998475 0.000000000013 -1597.60046998 19 2.0045 1.524011239730e+03 -1.069401249918e+04 4.092149050687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1215056 IEndB= 1215056 NGot= 13421772800 MDV= 13420955725 LenX= 13420955725 LenY= 13420561969 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. 2.0045 alpha 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O O O V V V V V -0.278518 -0.277435 -0.272178 -0.269839 -0.250843 -0.236077 -0.235323 -0.071823 -0.066462 -0.065043 -0.062150 -0.035536 2.896634 2.584167 1.630343 1.435458 4.269727 1.228753 1.222302 1.795208 1.481543 1.569009 1.498564 1.458546 beta 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O V V V V V V V -0.276003 -0.271019 -0.268575 -0.236025 -0.235254 -0.090067 -0.066057 -0.064799 -0.062853 -0.061627 -0.053848 -0.034644 2.334485 1.836442 1.700314 1.238578 1.235947 5.080208 1.680322 1.578714 4.823648 1.547453 6.562852 1.580269 1.524011239730D+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 Ni O C O C C C C C C O O N 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 C C C C H H H H H H H 61 17 13 17 13 13 13 13 13 13 17 17 14 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 13 13 13 13 1 1 1 1 1 1 1 0.00000 0.00306 -0.00135 0.06329 -0.00138 0.00096 0.00073 0.00093 -0.00149 -0.00157 0.06251 0.00297 0.08678 0.00039 -0.00000 0.00039 0.06295 -0.00096 0.00151 -0.00032 0.00016 -0.00012 0.00021 0.00011 0.00272 0.00133 0.00058 0.00011 -0.00001 0.00001 0.00002 0.00001 0.00098 0.11763 -0.00081 0.00331 -0.00083 0.00046 -0.00050 0.00054 -0.00004 0.00393 -0.00134 0.00097 0.00027 -0.00004 0.00005 0.00002 0.00004 0.00127 -0.00047 -0.92850 -0.75863 -19.18436 -0.77290 0.53877 0.40956 0.52334 -0.83607 -0.87975 -18.94789 -0.90041 14.01938 0.86872 -0.00866 0.86535 10.17035 -0.54025 0.84851 -0.17922 0.09039 -0.06937 0.11763 0.06334 1.52835 0.74663 1.29646 0.24710 -0.02704 0.02396 0.04570 0.02546 2.19140 19.00285 -0.45793 1.86054 -0.46513 0.25842 -0.27991 0.30592 -0.02054 2.20930 -0.75279 2.17406 0.59911 -0.08240 0.11015 0.04941 0.09770 2.84198 -0.00017 -0.33131 -0.27070 -6.84546 -0.27579 0.19225 0.14614 0.18674 -0.29833 -0.31392 -6.76108 -0.32129 5.00246 0.30998 -0.00309 0.30878 3.62903 -0.19278 0.30277 -0.06395 0.03225 -0.02475 0.04197 0.02260 0.54535 0.26642 0.46261 0.08817 -0.00965 0.00855 0.01631 0.00908 0.78195 6.78069 -0.16340 0.66389 -0.16597 0.09221 -0.09988 0.10916 -0.00733 0.78833 -0.26861 0.77576 0.21378 -0.02940 0.03931 0.01763 0.03486 1.01409 -0.00016 -0.30971 -0.25305 -6.39921 -0.25781 0.17972 0.13661 0.17457 -0.27888 -0.29345 -6.32034 -0.30035 4.67636 0.28977 -0.00289 0.28865 3.39246 -0.18021 0.28303 -0.05978 0.03015 -0.02314 0.03924 0.02113 0.50980 0.24905 0.43245 0.08242 -0.00902 0.00799 0.01525 0.00849 0.73097 6.33867 -0.15275 0.62061 -0.15515 0.08620 -0.09337 0.10204 -0.00685 0.73694 -0.25110 0.72519 0.19984 -0.02749 0.03674 0.01648 0.03259 0.94798 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 0.018533 0.021888 0.005345 -0.107617 0.014211 0.006179 0.003275 0.003469 0.004709 -0.000590 -0.135681 0.017872 0.102325 0.002237 0.001737 0.000779 0.116564 0.005544 0.004313 0.004725 0.001623 0.001865 0.001785 0.004132 0.009529 0.020570 -0.003912 0.000971 0.001187 0.000972 0.001251 0.002783 0.013264 -0.073983 -0.011741 -0.005287 -0.001682 -0.000843 -0.000163 0.000054 0.001084 -0.001991 0.007283 -0.007710 -0.002291 -0.000809 -0.000119 0.000246 0.001181 0.008066 0.006485 -0.008654 -0.011746 -0.128942 -0.012065 -0.001458 -0.000744 -0.000126 -0.009317 -0.009937 -0.099117 -0.012032 -0.005498 -0.001094 -0.000322 -0.000479 -0.048093 -0.000804 -0.001296 -0.002455 -0.000507 -0.001174 -0.000794 -0.002080 -0.004104 -0.013912 0.000708 -0.000380 -0.000466 -0.000457 -0.000690 -0.001780 -0.010333 0.166284 0.016249 0.007919 0.005328 0.001230 0.002034 0.000498 0.001797 0.007559 0.007809 0.006743 0.002940 0.001464 0.000581 0.000413 0.000336 -0.001214 -0.025018 -0.013234 0.006400 0.236559 -0.002147 -0.004721 -0.002531 -0.003343 0.004608 0.010527 0.234798 -0.005840 -0.096827 -0.001143 -0.001415 -0.000300 -0.068471 -0.004740 -0.003016 -0.002269 -0.001116 -0.000692 -0.000991 -0.002052 -0.005425 -0.006658 0.003204 -0.000590 -0.000721 -0.000515 -0.000561 -0.001003 -0.002931 -0.092301 -0.004508 -0.002632 -0.003646 -0.000387 -0.001871 -0.000552 -0.002881 -0.005568 -0.015092 0.000967 -0.000649 -0.000655 -0.000462 -0.000659 -0.001517 -0.006852 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 0.145275 0.014368 0.012741 0.000265 0.012724 0.006291 0.005055 0.006666 0.013247 0.012155 -0.016107 0.014859 0.118128 0.002723 0.002106 0.002674 0.058079 0.012889 0.004622 0.002732 0.000987 0.000808 0.000242 -0.000368 0.003615 0.006629 0.008222 0.002451 0.000957 0.000367 0.000099 -0.000345 -0.003321 -0.100204 0.000771 -0.002018 -0.003871 -0.000464 -0.002102 -0.001057 -0.004198 -0.007175 -0.021876 0.006572 0.000384 -0.000540 -0.000584 -0.001041 -0.002581 -0.012332 -0.041642 -0.007402 -0.012451 -0.104641 -0.013675 -0.002243 0.000479 0.003865 0.013759 0.007403 -0.021952 0.014161 0.021738 -0.002065 0.000328 0.002282 0.033012 0.009323 0.003971 0.000920 0.000540 -0.000143 -0.000366 -0.001512 -0.000561 -0.012352 0.009025 0.002227 0.000609 0.000016 -0.000491 -0.001928 -0.012040 0.038694 -0.006646 0.003440 -0.001828 0.001549 -0.002041 0.001063 -0.002915 0.001845 -0.013135 -0.006055 -0.000356 0.000188 -0.000053 -0.000172 -0.001018 -0.007505 -0.015811 0.000589 -0.001751 -0.034061 -0.002394 -0.001383 0.000648 0.002928 0.009013 0.010352 0.109098 0.004690 0.010185 -0.001091 0.000243 0.001977 0.000349 0.011303 0.000981 0.001158 -0.000287 0.000508 -0.000399 0.000882 -0.000585 0.001614 0.012341 0.001792 0.000286 0.000032 -0.000032 0.000199 0.002239 -0.053679 -0.019458 -0.004363 -0.003168 0.000202 -0.001595 0.000835 -0.000425 -0.000207 -0.000860 -0.014295 -0.003110 -0.000807 -0.000144 0.000241 0.000831 0.004556 0.6993 -0.6959 0.1636 0.037 0.2637 0.9639 0.7139 0.668 -0.2101 -0.1358 -0.0309 0.1667 6.485 1.478 -7.963 2.314 0.527 -2.841 2.163 0.493 -2.656 1 Ni 61 0.3574 -0.6226 0.6962 -0.1472 0.6985 0.7003 0.9223 0.3527 -0.158 -0.0176 -0.0111 0.0287 1.271 0.803 -2.073 0.453 0.286 -0.74 0.424 0.268 -0.692 2 O 17 -0.5252 0.8278 -0.1972 0.4559 0.4693 0.7562 0.7186 0.3073 -0.6239 -0.0194 -0.0022 0.0216 -2.605 -0.294 2.899 -0.929 -0.105 1.034 -0.869 -0.098 0.967 3 C 13 0.7586 0.5964 0.2623 -0.5942 0.7984 -0.0968 -0.2671 -0.0824 0.9601 -0.1436 -0.125 0.2686 10.39 9.046 -19.435 3.707 3.228 -6.935 3.466 3.017 -6.483 4 O 17 -0.4475 0.8567 -0.2567 0.2949 0.4123 0.862 0.8443 0.31 -0.4371 -0.018 -0.008 0.026 -2.415 -1.07 3.484 -0.862 -0.382 1.243 -0.805 -0.357 1.162 5 C 13 -0.0603 0.4304 0.9006 -0.5108 0.7619 -0.3983 0.8576 0.484 -0.1739 -0.0052 -0.005 0.0102 -0.702 -0.665 1.367 -0.251 -0.237 0.488 -0.234 -0.222 0.456 6 C 13 -0.5448 0.8229 -0.1611 -0.1575 0.0883 0.9836 0.8236 0.5613 0.0815 -0.0042 -0.0025 0.0068 -0.566 -0.342 0.908 -0.202 -0.122 0.324 -0.189 -0.114 0.303 7 C 13 -0.6393 0.7572 0.1341 -0.1768 -0.3145 0.9327 0.7483 0.5726 0.3349 -0.0052 -0.0051 0.0103 -0.703 -0.679 1.382 -0.251 -0.242 0.493 -0.234 -0.227 0.461 8 C 13 -0.4924 0.869 -0.0482 -0.5562 -0.2716 0.7854 0.6695 0.4135 0.6171 -0.0173 -0.0083 0.0256 -2.325 -1.107 3.432 -0.829 -0.395 1.225 -0.775 -0.369 1.145 9 C 13 -0.491 0.8533 -0.1757 0.7175 0.2818 -0.637 0.494 0.4388 0.7506 -0.0191 -0.0024 0.0215 -2.558 -0.321 2.879 -0.913 -0.114 1.027 -0.853 -0.107 0.96 10 C 13 0.8039 0.5823 -0.1211 -0.5914 0.7609 -0.2669 -0.0633 0.2862 0.9561 -0.144 -0.1249 0.2689 10.423 9.035 -19.458 3.719 3.224 -6.943 3.477 3.014 -6.49 11 O 17 -0.4238 0.8941 0.145 -0.2918 -0.2863 0.9126 0.8574 0.3445 0.3822 -0.0183 -0.0118 0.0302 1.325 0.857 -2.182 0.473 0.306 -0.779 0.442 0.286 -0.728 12 O 17 -0.1647 0.1007 0.9812 -0.5192 0.837 -0.173 0.8387 0.5379 0.0856 -0.0994 -0.0809 0.1803 -3.835 -3.119 6.954 -1.368 -1.113 2.481 -1.279 -1.04 2.32 13 N 14 -0.5159 0.8517 -0.0917 0.2748 0.2659 0.924 0.8114 0.4515 -0.3712 -0.0026 -0.0021 0.0047 -1.401 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N334 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_28_VAC/Ni_31a_28_VAC.com auto generated 0 3 Version=ES64L-G09RevE.01 State=3-A HF=-1597.60047 S2=2.004461 S2-1=0. 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