Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 108 C1[X(C17H13N3NiO4)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 368.89299999999986 0 3 AuxInfo=1/0/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:38NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408700/Gau-90096.inp" -scrdir="/localscratch/408700/" chk=Ni_31a_30_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_30_VAC/Ni_31a_30_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 58 16 12 16 12 12 12 12 12 12 16 16 14 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 2 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 0.0000000 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= 11476 NPrTT= 63321 LenC2= 9751 LenP2D= 31473. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.42D-04 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 (5D, 7F) 14 15 16 23 24 25 26 27 34 35 36 37 38 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 29 30 31 32 33 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 28 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 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 7 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 355 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 38 38 38 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 0 368.89299999999986 AuxInfo=1/0/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:38NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.130528 0.000000 2.901100 1.253079 0.000000 2.120018 2.260003 1.291461 0.000000 2.872598 2.393564 1.515721 2.375424 0.000000 4.195801 2.963359 2.601809 3.693890 1.395209 0.000000 4.711920 4.351383 3.842810 4.763077 2.397670 1.399927 0.000000 4.196632 5.089124 4.272405 4.870133 2.766766 2.429738 1.399876 0.000000 2.873209 4.719488 3.660054 3.921369 2.348636 2.766251 2.397496 1.395488 0.000000 2.900723 5.903467 4.724794 4.609048 3.659742 4.272167 3.843419 2.602966 1.516131 0.000000 2.115317 5.853591 4.606710 4.140728 3.918802 4.868263 4.762859 3.694867 2.375236 1.292195 0.000000 4.129784 7.044391 5.903792 5.855433 4.720274 5.090718 4.354338 2.966674 2.395021 1.252675 2.259999 0.000000 1.980348 3.526728 2.381974 2.593356 1.337984 2.370807 2.731773 2.371468 1.338327 2.381805 2.590913 3.527307 0.000000 5.027646 2.741056 2.863419 4.115516 2.157100 1.083554 2.171362 3.419298 3.849518 5.353084 5.904145 6.166822 3.350633 0.000000 5.796683 5.064807 4.745216 5.758891 3.385301 2.155314 1.084821 2.155438 3.385356 4.746342 5.759350 5.068773 3.816589 2.503503 0.000000 5.028930 6.165201 5.353400 5.906277 3.850083 3.419339 2.171336 1.083603 2.157725 2.865459 4.118068 2.745931 3.351518 4.328696 2.503706 0.000000 2.036821 5.454655 4.379486 3.200719 4.764640 6.126965 6.695030 6.118525 4.753837 4.354102 3.170952 5.420977 3.976174 6.877319 7.777475 6.863962 0.000000 2.957057 5.431112 4.549786 3.313952 5.249601 6.612254 7.354546 6.954501 5.660853 5.450854 4.349961 6.546762 4.725959 7.220491 8.417176 7.772264 1.350593 0.000000 4.283821 6.678472 5.881827 4.635627 6.638541 7.997721 8.733140 8.291430 6.978095 6.624065 5.448198 7.638462 6.099829 8.585549 9.794443 9.068389 2.401019 1.391768 0.000000 4.823671 7.772008 6.873574 5.608866 7.474897 8.844349 9.446935 8.836656 7.465927 6.852290 5.589137 7.738751 6.747627 9.528402 10.523956 9.515714 2.786902 2.400728 1.396448 0.000000 4.289106 7.780903 6.749076 5.529184 7.122806 8.468448 8.919278 8.165714 6.772182 5.977202 4.686023 6.771581 6.218396 9.255827 9.996684 8.757836 2.400191 2.744221 2.406047 1.396860 0.000000 2.965261 6.702107 5.594566 4.446478 5.831594 7.156946 7.567713 6.809340 5.413904 4.672429 3.384594 5.548108 4.873521 7.981533 8.644228 7.420010 1.350297 2.325934 2.744933 2.401115 1.391323 0.000000 2.961172 4.588881 3.833616 2.673263 4.699647 6.019857 6.891775 6.678292 5.492576 5.562587 4.630719 6.722864 4.423234 6.516397 7.920840 7.573589 2.071702 1.084427 2.166950 3.398134 3.827695 3.286802 0.000000 5.098714 6.930211 6.287617 5.091280 7.186648 8.513516 9.340430 9.009226 7.748841 7.510437 6.387296 8.547474 6.798981 9.003706 10.377315 9.825588 3.370210 2.145957 1.084051 2.169412 3.401602 3.828268 2.496772 0.000000 5.908750 8.748822 7.897891 6.627381 8.543551 9.912877 10.523407 9.905300 8.534912 7.877459 6.609588 8.715715 7.829682 10.579593 11.598553 10.566978 3.871988 3.391108 2.160348 1.085086 2.160657 3.391277 4.309896 2.513853 0.000000 5.107279 8.755568 7.694937 6.498993 7.976480 9.295708 9.651794 8.801339 7.414225 6.463654 5.189878 7.116068 6.989839 10.126844 10.718718 9.306716 3.369519 3.827566 3.401261 2.169331 1.084041 2.145650 4.910395 4.320190 2.513470 0.000000 2.977791 6.966626 5.795180 4.775836 5.795454 7.043648 7.292550 6.407882 5.031400 4.113969 2.856542 4.868678 4.701371 7.942604 8.346270 6.917357 2.072594 3.287634 3.828507 3.397960 2.165668 1.084451 4.140184 4.911216 4.309177 2.495081 0.000000 2.064702 4.754882 3.722199 3.051247 3.793543 4.972542 5.477743 5.016239 3.847658 3.830514 3.147553 4.889938 3.124069 5.713152 6.493830 5.780866 3.030820 4.054997 5.162170 5.414754 4.656358 3.413732 4.257382 6.039079 6.431108 5.249777 3.101879 0.000000 2.950244 4.973796 4.147666 3.308849 4.640053 5.858308 6.559573 6.253413 5.113296 5.145009 4.350466 6.217254 4.222118 6.441159 7.560161 7.072113 3.253163 3.985315 4.894262 5.147341 4.568752 3.594414 4.212822 5.679287 6.073814 5.170056 3.535244 1.349647 0.000000 4.286744 5.910409 5.240497 4.548633 5.707102 6.795363 7.458471 7.187395 6.152746 6.170459 5.456904 7.135039 5.365374 7.308173 8.390322 7.948350 4.531607 5.232585 5.973398 6.066017 5.437609 4.635634 5.504904 6.726886 6.879534 5.854891 4.455183 2.400543 1.391718 0.000000 4.850399 6.565720 5.865044 5.377558 6.021337 6.934131 7.391344 7.044459 6.142627 6.111195 5.589709 6.906625 5.603017 7.495397 8.243985 7.676558 5.406965 6.307295 7.113901 7.097793 6.270526 5.374995 6.603910 7.945204 7.925289 6.547218 4.925354 2.786912 2.400627 1.396496 0.000000 4.336422 6.384883 5.549712 5.204861 5.360611 6.166035 6.404987 5.921830 5.086158 5.001520 4.667953 5.685535 4.787237 6.847394 7.233362 6.452031 5.259808 6.343165 7.298705 7.292518 6.327511 5.240240 6.623686 8.207491 8.204531 6.603806 4.600452 2.399314 2.742598 2.404901 1.396294 0.000000 3.019350 5.510689 4.518941 4.138739 4.221095 5.140870 5.376433 4.802775 3.815454 3.721501 3.347717 4.549171 3.485651 5.930844 6.299064 5.402432 4.180174 5.320238 6.399361 6.506259 5.567408 4.323594 5.554920 7.322641 7.497297 5.979418 3.711328 1.348445 2.323933 2.744456 2.402108 1.392604 0.000000 2.926801 4.720291 3.960269 2.911223 4.736924 6.044783 6.885769 6.654399 5.469305 5.541042 4.640070 6.688559 4.422353 6.561070 7.912107 7.539263 2.784289 3.191880 4.042616 4.467840 4.159708 3.336189 3.364941 4.728664 5.377424 4.908113 3.608416 2.072550 1.084747 2.165487 3.397356 3.826493 3.285867 0.000000 5.088413 6.365409 5.835377 5.088185 6.500436 7.606108 8.372780 8.178942 7.140131 7.182048 6.404948 8.174290 6.264258 8.029159 9.298706 8.976501 5.052566 5.540169 6.101217 6.188055 5.726570 5.141182 5.807247 6.744311 6.889258 6.126577 5.115712 3.369626 2.146019 1.084069 2.169465 3.400614 3.827776 2.494401 0.000000 5.935363 7.436496 6.826855 6.384282 6.998344 7.834815 8.272062 7.959412 7.131687 7.097447 6.614453 7.820566 6.634832 8.340116 9.067186 8.547783 6.421951 7.284944 8.008518 7.923083 7.098062 6.308639 7.598578 8.815104 8.680916 7.281406 5.844165 3.872032 3.391192 2.160633 1.085120 2.160556 3.392572 4.308918 2.514250 0.000000 5.163669 7.141569 6.328408 6.114712 5.947377 6.573105 6.623751 6.090824 5.427008 5.303402 5.164925 5.782772 5.357317 7.263376 7.348625 6.471213 6.191693 7.333984 8.295858 8.229352 7.183281 6.095681 7.622359 9.230694 9.130272 7.368417 5.341656 3.368189 3.825953 3.400540 2.169091 1.084094 2.146285 4.909220 4.319799 2.513893 0.000000 3.053749 5.687261 4.631251 4.417799 3.981837 4.744793 4.720725 3.966677 3.048580 2.870388 2.792685 3.572323 3.077536 5.642223 5.612090 4.445116 4.478236 5.687944 6.830878 6.942855 5.946207 4.629867 5.892078 7.776113 7.960059 6.338859 3.912446 2.073041 3.286841 3.827746 3.397146 2.164548 1.084033 4.141353 4.910477 4.308228 2.492301 0.000000 C17H13N3NiO4(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 0 368.89299999999986 AuxInfo=1/0/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:38NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2737291 0.1670773 0.1595998 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= 476 476 477 481 482 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1290.30345343649 -1290.30965956489 -0.006206128398 -1290.30904856257 0.000611002322 -1290.31026123246 -0.001212669893 -1290.31027887346 -0.000017640999 -1290.31028170341 -0.000002829956 -1290.31028253986 -0.000000836446 -1290.31028262398 -0.000000084121 -1290.31028265966 -0.000000035683 -1290.31028268508 -0.000000025416 -1290.31028270278 -0.000000017700 -1290.31028272894 -0.000000026158 -1290.31028274083 -0.000000011893 -1290.31028274405 -0.000000003223 -1290.31028274510 -0.000000001044 -1290.31028274539 -0.000000000293 -1290.31028274547 -0.000000000075 -1290.31028274547 -0.000000000007 -1290.31028274549 -0.000000000016 -1290.31028274548 0.000000000013 -1290.31028274550 -0.000000000023 -1290.31028274549 0.000000000013 -1290.31028274552 -0.000000000033 -1290.31028274548 0.000000000036 -1290.31028275 24 2.0044 1.218761688949e+03 -7.868735111392e+03 2.935851572891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=11107274860. IVT= 740536 IEndB= 740536 NGot= 13421772800 MDV= 2372604833 LenX= 2372604833 LenY= 2372367177 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 105111 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.0044 alpha 88 89 90 91 92 93 94 95 96 97 98 99 O O O O O O O V V V V V -0.291004 -0.283354 -0.277750 -0.277422 -0.276423 -0.273170 -0.251307 -0.071827 -0.065020 -0.047915 -0.046354 -0.026713 2.875977 1.454384 3.083194 2.698240 1.231557 1.184491 4.260815 1.805817 1.577165 1.603263 1.570474 1.343558 beta 88 89 90 91 92 93 94 95 96 97 98 99 O O O O O V V V V V V V -0.282470 -0.280764 -0.276303 -0.274977 -0.273179 -0.090368 -0.064799 -0.063367 -0.056069 -0.045274 -0.045006 -0.026620 2.588753 3.846810 1.242687 2.684312 1.253304 5.217581 1.584829 4.585125 6.406177 1.979142 1.847846 1.375287 1.218761688949D+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 Ni O C O C C C C C C O O N 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 61 17 13 17 13 13 13 13 13 13 17 17 14 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 0.00000 0.00295 -0.00155 0.06260 -0.00148 0.00095 0.00071 0.00097 -0.00140 -0.00135 0.06391 0.00307 0.08705 0.00039 -0.00000 0.00039 0.06299 0.00151 0.00257 -0.00045 0.00160 -0.00114 0.00093 0.00018 0.00006 0.00012 0.00065 0.11710 -0.00116 0.00344 -0.00108 0.00347 -0.00093 0.00113 0.00028 0.00013 0.00032 0.00109 -0.00048 -0.89457 -0.87278 -18.97510 -0.83243 0.53373 0.39957 0.54614 -0.78569 -0.76137 -19.37162 -0.93082 14.06346 0.86916 -0.00602 0.87001 10.17690 0.84640 1.44406 -0.25162 0.89977 -0.64023 2.08511 0.39317 0.13609 0.27795 1.46279 18.91756 -0.65067 1.93175 -0.60918 1.95050 -0.52204 2.53295 0.63518 0.30069 0.71104 2.43195 -0.00017 -0.31920 -0.31143 -6.77079 -0.29703 0.19045 0.14258 0.19488 -0.28036 -0.27167 -6.91228 -0.33214 5.01819 0.31014 -0.00215 0.31044 3.63137 0.30202 0.51528 -0.08979 0.32106 -0.22845 0.74402 0.14029 0.04856 0.09918 0.52196 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N299 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_30_VAC/Ni_31a_30_VAC.com auto generated 0 3 Version=ES64L-G09RevE.01 State=3-A HF=-1290.3102827 S2=2.004392 S2-1=0. 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