Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 102 C1[X(C15H10MnN5O5)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 385.12904899999995 0 5 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1;35/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;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:36MnO1C3O1C3C3C3C3C3C3O1O1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423568/Gau-81473.inp" -scrdir="/localscratch/423568/" chk=Mn_32a_35_OH_HSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 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=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Mn_32a_35_OH/Mn_32a_35_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 55 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 1 54.9380463 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 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 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 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 (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= 11175 NPrTT= 62976 LenC2= 9577 LenP2D= 31592. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 469 RedAO= T EigKep= 1.28D-04 NBF= 469 NBsUse= 469 1.00D-06 EigRej= -1.00D+00 NBFU= 469 (5D, 7F) 14 15 16 29 30 31 32 33 34 36 6-31g(d,p) 3 5 6 7 8 9 10 17 18 20 21 23 24 25 28 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 11 12 35 6-31+g(d) 13 19 22 26 27 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 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 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 7 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 7 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 6 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 1 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 354 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 36 36 36 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 0 385.12904899999995 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1;35/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;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:36MnO1C3O1C3C3C3C3C3C3O1O1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.251825 0.000000 3.026927 1.252862 0.000000 2.203584 2.260466 1.285713 0.000000 3.008152 2.390715 1.511748 2.358925 0.000000 4.339800 2.921018 2.574675 3.665938 1.394661 0.000000 4.875024 4.310543 3.826073 4.752872 2.399152 1.397207 0.000000 4.349760 5.057346 4.260655 4.869388 2.754367 2.416051 1.396927 0.000000 3.022990 4.715203 3.668233 3.939532 2.339851 2.759044 2.402197 1.395489 0.000000 3.073102 5.949497 4.785691 4.701215 3.676523 4.268525 3.827799 2.572886 1.513898 0.000000 2.276057 5.960040 4.719036 4.291239 3.964293 4.890316 4.762905 3.667698 2.364283 1.282604 0.000000 4.306341 7.061956 5.944839 5.942002 4.714897 5.052140 4.296552 2.906006 2.387571 1.255236 2.261010 0.000000 2.119809 3.540800 2.399024 2.601179 1.343200 2.384330 2.756108 2.382106 1.343129 2.409222 2.624705 3.546358 0.000000 5.152757 2.663169 2.810217 4.060815 2.150028 1.083385 2.171513 3.409621 3.841851 5.349657 5.929082 6.126747 3.357420 0.000000 5.959609 5.013306 4.722983 5.743560 3.388211 2.156824 1.084722 2.156335 3.390485 4.721797 5.750116 4.993467 3.840829 2.511138 0.000000 5.169064 6.132403 5.341535 5.906612 3.837110 3.408749 2.169840 1.083279 2.149851 2.803469 4.054078 2.639791 3.355343 4.324800 2.508362 0.000000 4.368995 7.732393 6.771375 5.528383 7.269325 8.643331 9.225219 8.578549 7.194278 6.619853 5.365163 7.551591 6.479692 9.345118 10.307230 9.239293 0.000000 3.074259 6.565577 5.545632 4.354382 5.956438 7.316435 7.886935 7.266502 5.896655 5.427511 4.222747 6.432520 5.158446 8.037850 8.965291 7.957919 1.389932 0.000000 2.101443 5.760857 4.678299 3.500558 5.027295 6.394538 6.964373 6.361786 4.987144 4.606205 3.425074 5.685701 4.209392 7.137303 8.048870 7.086249 2.370959 1.344273 0.000000 2.963649 6.298743 5.277065 4.112150 5.668984 7.007106 7.573243 6.971103 5.626445 5.201437 4.040881 6.214807 4.890994 7.724202 8.641822 7.667229 2.689946 2.316667 1.350755 0.000000 2.958545 5.819789 4.826495 3.864468 5.098134 6.329467 6.860047 6.319538 5.087496 4.822907 3.883123 5.820231 4.397608 7.028942 7.883035 7.014366 4.170244 3.634540 2.385741 1.482176 0.000000 2.094754 4.799544 3.731056 2.972578 3.802976 4.997057 5.507683 5.016425 3.829401 3.805321 3.081699 4.886503 3.105526 5.734770 6.530582 5.766256 4.856807 3.960986 2.618756 2.393867 1.354615 0.000000 3.080354 4.748785 3.829281 3.470874 3.703958 4.633883 5.067322 4.701321 3.787949 4.011547 3.677919 4.961693 3.228844 5.310293 5.987797 5.416402 6.187850 5.304604 3.963938 3.637928 2.313635 1.346411 0.000000 4.373437 5.755080 4.998593 4.642869 4.969572 5.767322 6.158617 5.829117 5.041361 5.160679 4.825752 5.957479 4.591110 6.343262 6.981157 6.444572 6.851982 6.186008 4.855035 4.169540 2.688642 2.377490 1.389377 0.000000 4.801025 6.629994 5.853068 5.233082 6.016403 6.964865 7.407013 6.987962 6.044240 5.929711 5.335084 6.728623 5.533652 7.550406 8.281417 7.589711 6.296004 5.900294 4.660713 3.649719 2.276344 2.714305 2.374517 1.392443 0.000000 4.254670 6.677176 5.802077 4.930815 6.091616 7.224046 7.727694 7.217628 6.085719 5.808522 4.960712 6.688640 5.478282 7.865954 8.693858 7.856795 5.006195 4.743682 3.605439 2.434504 1.329800 2.382537 2.751131 2.399391 1.344852 0.000000 4.258909 7.459901 6.506110 5.299976 6.983108 8.326001 8.899679 8.273777 6.923150 6.391549 5.187080 7.323376 6.219015 9.019073 9.966177 8.934261 2.404084 2.756624 2.377180 1.329623 2.440887 3.616380 4.748031 5.006926 4.159635 2.816321 0.000000 4.798194 8.087704 7.144296 5.885783 7.669030 9.044640 9.630671 8.979544 7.594573 6.996026 5.732286 7.907907 6.885792 9.739128 10.712604 9.632376 1.393508 2.375022 2.703888 2.273826 3.652416 4.665829 5.901988 6.295675 5.501653 4.160051 1.345811 0.000000 5.233087 8.489822 7.568310 6.341727 8.085369 9.446377 10.025231 9.373913 8.002666 7.399302 6.160797 8.283729 7.310372 10.133935 11.099120 10.014409 1.082529 2.158860 3.355633 3.772432 5.252714 5.906734 7.245000 7.933446 7.368503 6.068162 3.383852 2.167805 0.000000 3.116907 6.440031 5.439160 4.351787 5.789175 7.097475 7.646984 7.050859 5.733156 5.327935 4.225675 6.316234 5.022785 7.810142 8.701922 7.735675 2.183897 1.083990 2.066859 3.279920 4.452441 4.507351 5.808734 6.842827 6.726405 5.654668 3.838548 3.388333 2.548128 0.000000 3.150792 4.221128 3.331804 3.330854 2.907101 3.656360 4.035186 3.777757 3.056994 3.611029 3.608000 4.539357 2.573988 4.353461 4.925033 4.535997 6.864484 5.831352 4.534248 4.471910 3.285012 2.078130 1.082521 2.167927 3.378113 3.832741 5.671881 6.743590 7.885248 6.164392 0.000000 5.236589 6.077598 5.457720 5.322813 5.320813 5.888289 6.197843 5.978454 5.420013 5.669110 5.543351 6.348413 5.090692 6.379031 6.892765 6.528184 7.933248 7.242577 5.904928 5.251924 3.771093 3.359532 2.156272 1.082467 2.168089 3.380846 6.068976 7.368369 9.014355 7.861781 2.521237 0.000000 5.881948 7.527566 6.831728 6.242907 7.016283 7.898182 8.317128 7.919657 7.041633 6.902627 6.337068 7.620723 6.578503 8.436263 9.140379 8.473385 7.053899 6.802318 5.619327 4.500595 3.245738 3.798296 3.374747 2.164044 1.084653 2.068095 4.773756 6.112570 8.103869 7.683489 4.306641 2.526325 0.000000 5.879405 9.075007 8.171079 6.904806 8.734155 10.109787 10.699370 10.036648 8.652016 8.006508 6.737595 8.870166 7.959783 10.790840 11.779768 10.669637 2.163480 3.374528 3.787916 3.243309 4.506015 5.626790 6.805522 7.055577 6.115028 4.777842 2.067758 1.084657 2.523024 4.319474 7.700267 8.106048 6.580217 0.000000 1.816800 4.741730 3.658781 2.994144 3.636622 4.821947 5.311188 4.813748 3.625801 3.645504 2.978898 4.736464 2.907189 5.580481 6.336117 5.568986 4.424942 3.046568 2.847349 4.119380 4.578479 3.897217 4.876223 6.188409 6.580724 5.907118 5.222056 5.318296 4.980629 2.450349 4.800877 7.029174 7.653942 6.373004 0.000000 2.315310 4.155664 3.230644 2.664406 3.460933 4.611303 5.293438 5.045733 4.004752 4.334983 3.817453 5.448808 3.096150 5.217638 6.280027 5.894547 4.876137 3.537824 3.389999 4.632282 5.052025 4.326659 5.223649 6.543654 6.989953 6.361564 5.720523 5.795281 5.375451 2.888673 5.071807 7.342827 8.060371 6.834290 0.975278 0.000000 C15H10MnN5O5(5) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.12904899999995 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1;35/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;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:36MnO1C3O1C3C3C3C3C3C3O1O1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3071206 0.1564429 0.1503077 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= 490 490 492 495 495 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1331.57065681951 -1331.57659361940 -0.005936799897 -1331.58822864034 -0.011635020936 -1331.51006132692 0.078167313419 -1331.58437487967 -0.074313552753 -1331.59384342216 -0.009468542484 -1331.59393931141 -0.000095889249 -1331.59394859199 -0.000009280579 -1331.59395106807 -0.000002476084 -1331.59395183523 -0.000000767160 -1331.59395224840 -0.000000413166 -1331.59395240329 -0.000000154893 -1331.59395243422 -0.000000030929 -1331.59395243901 -0.000000004787 -1331.59395244018 -0.000000001171 -1331.59395244047 -0.000000000296 -1331.59395244054 -0.000000000068 -1331.59395244055 -0.000000000007 -1331.59395244 18 6.0664 1.275147549363e+03 -8.201532550247e+03 3.044632091503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=12210732779. IVT= 776589 IEndB= 776589 NGot= 13421772800 MDV= 1273539772 LenX= 1273539772 LenY= 1273290272 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= 110215 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.0664 alpha 89 90 91 92 93 94 95 96 97 98 99 100 101 102 O O O O O O O O O V V V V V -0.289355 -0.266077 -0.264198 -0.244480 -0.241997 -0.233642 -0.229319 -0.212217 -0.199776 -0.142455 -0.136567 -0.120091 -0.110350 -0.076634 3.075766 1.520658 3.325702 2.403185 2.960044 2.730683 2.380195 2.630952 3.211557 1.741415 5.267067 1.642166 1.733516 1.784228 beta 89 90 91 92 93 94 95 96 97 98 99 100 101 102 O O O O O V V V V V V V V V -0.244005 -0.241616 -0.228496 -0.221345 -0.206660 -0.148194 -0.123964 -0.113727 -0.098571 -0.077333 -0.074194 -0.066664 -0.063500 -0.052798 2.294047 2.377325 2.306695 2.418373 2.398724 1.833759 1.773587 1.992911 3.894924 4.723684 4.911681 3.123095 2.239823 5.479868 1.275147549363D+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 Mn O C O C C C C C C O O N H H H C C N C C N C C C N N C H H H H H H O H 55 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 1 0.00003 0.00448 -0.00291 0.06423 -0.00193 -0.00202 0.00177 -0.00210 -0.00231 -0.00355 0.06028 0.00436 0.03979 0.00033 -0.00025 0.00032 -0.00180 0.00174 -0.00279 0.00231 0.00180 -0.02663 0.00348 -0.00092 0.00132 -0.00078 -0.00118 0.00245 0.00036 -0.00045 -0.00051 0.00014 -0.00024 -0.00037 0.02819 0.00765 0.00694 -0.67904 -0.81722 -9.73344 -0.54173 -0.56697 0.49748 -0.59109 -0.64785 -0.99721 -9.13594 -0.66055 3.21401 0.36804 -0.27417 0.35832 -0.50593 0.48839 -0.22510 0.65037 0.50601 -2.15085 0.97871 -0.25889 0.37091 -0.06268 -0.09553 0.68887 0.40432 -0.49850 -0.56494 0.15242 -0.27114 -0.41116 -4.27246 8.54804 0.00248 -0.24230 -0.29160 -3.47313 -0.19330 -0.20231 0.17751 -0.21092 -0.23117 -0.35583 -3.25993 -0.23570 1.14684 0.13133 -0.09783 0.12786 -0.18053 0.17427 -0.08032 0.23207 0.18056 -0.76748 0.34923 -0.09238 0.13235 -0.02236 -0.03409 0.24581 0.14427 -0.17788 -0.20158 0.05439 -0.09675 -0.14671 -1.52452 3.05015 0.00232 -0.22650 -0.27259 -3.24673 -0.18070 -0.18912 0.16594 -0.19717 -0.21610 -0.33263 -3.04742 -0.22034 1.07208 0.12276 -0.09145 0.11952 -0.16876 0.16291 -0.07509 0.21694 0.16879 -0.71745 0.32646 -0.08636 0.12372 -0.02091 -0.03186 0.22978 0.13487 -0.16628 -0.18844 0.05084 -0.09044 -0.13715 -1.42514 2.85132 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 0.105362 0.012285 0.018653 -0.142103 0.021741 0.011298 0.007640 0.010555 0.018325 0.014787 -0.169331 0.020361 0.126867 0.006331 0.005518 0.005803 0.013906 0.014993 0.098083 0.027013 -0.000105 -0.021401 -0.023838 -0.004584 -0.008079 -0.003351 0.015438 0.002889 0.005980 0.008375 -0.009902 -0.003925 -0.001942 0.006701 0.515133 -0.027152 -1.321616 0.013880 -0.025621 -0.113456 -0.014750 -0.007569 -0.000684 -0.008465 -0.016967 -0.030020 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-0.018654 -0.000263 0.003504 -0.000008 0.077116 0.028438 0.074349 -0.006069 -0.025701 -0.087286 -0.017076 -0.004383 0.000598 0.006650 0.022711 0.027908 0.071511 0.012815 0.012111 -0.003679 0.000542 0.004786 0.000271 0.002968 0.000080 -0.003118 -0.003374 -0.002045 0.000557 -0.000478 -0.000409 -0.000528 -0.001068 0.000317 0.000345 0.002998 0.001963 0.000021 -0.000440 -0.000270 0.168365 -0.012184 0.494470 -0.000132 0.014363 0.081157 0.005761 0.001704 -0.001038 -0.000322 -0.002943 -0.001443 0.054240 -0.010282 -0.001298 0.001064 -0.000135 -0.000584 -0.001415 0.001435 -0.003259 0.001838 -0.003230 -0.011885 -0.003920 -0.003245 0.000131 -0.002054 -0.001728 0.003358 -0.000191 -0.003351 -0.004980 -0.001406 -0.000977 0.000143 -0.010660 -0.054460 0.2066 0.9614 -0.1816 0.9784 -0.205 0.0275 0.0108 0.1834 0.983 -1.4855 0.1762 1.3093 -195.997 23.242 172.755 -69.937 8.293 61.643 -65.378 7.753 57.625 1 Mn 55 0.1631 0.0441 0.9856 0.7053 0.6934 -0.1477 -0.6899 0.7192 0.082 -0.0272 0.0034 0.0237 1.966 -0.248 -1.718 0.702 -0.088 -0.613 0.656 -0.083 -0.573 2 O 17 0.1086 0.9527 -0.2838 0.6584 0.1449 0.7386 0.7448 -0.267 -0.6115 -0.0314 -0.0131 0.0445 -4.217 -1.761 5.977 -1.505 -0.628 2.133 -1.406 -0.587 1.994 3 C 13 0.9671 -0.1172 0.2256 0.1574 0.9729 -0.1693 -0.1996 0.1992 0.9594 -0.1609 -0.1297 0.2906 11.64 9.386 -21.026 4.153 3.349 -7.502 3.883 3.131 -7.013 4 O 17 0.3776 0.9223 0.0826 0.3349 -0.2192 0.9164 0.8633 -0.3184 -0.3916 -0.0207 -0.0146 0.0353 -2.781 -1.96 4.742 -0.992 -0.7 1.692 -0.928 -0.654 1.582 5 C 13 0.2476 0.9635 -0.1014 0.2713 0.0315 0.962 0.9301 -0.2657 -0.2536 -0.0092 -0.0049 0.0141 -1.238 -0.659 1.896 -0.442 -0.235 0.677 -0.413 -0.22 0.633 6 C 13 -0.0309 0.1547 0.9875 0.1137 0.9821 -0.1503 0.993 -0.1076 0.048 -0.0071 -6.0E-4 0.0078 -0.958 -0.084 1.042 -0.342 -0.03 0.372 -0.319 -0.028 0.347 7 C 13 0.2439 0.9529 -0.1802 -0.3326 0.2567 0.9075 0.911 -0.1614 0.3795 -0.0094 -0.0046 0.014 -1.26 -0.62 1.88 -0.45 -0.221 0.671 -0.42 -0.207 0.627 8 C 13 0.4114 0.8337 -0.3683 -0.3813 0.5245 0.7613 0.8279 -0.1728 0.5337 -0.0201 -0.0148 0.0348 -2.693 -1.981 4.673 -0.961 -0.707 1.668 -0.898 -0.661 1.559 9 C 13 0.1383 0.989 -0.0531 -0.6957 0.1352 0.7055 0.7049 -0.0607 0.7068 -0.0306 -0.0126 0.0432 -4.109 -1.686 5.796 -1.466 -0.602 2.068 -1.371 -0.563 1.933 10 C 13 0.967 -0.2259 -0.1178 0.207 0.9662 -0.1539 0.1486 0.1245 0.981 -0.1824 -0.136 0.3183 13.197 9.838 -23.034 4.709 3.51 -8.219 4.402 3.282 -7.683 11 O 17 -0.1837 0.235 0.9545 0.5274 0.843 -0.1061 0.8295 -0.4839 0.2788 -0.028 -0.005 0.033 2.025 0.361 -2.387 0.723 0.129 -0.852 0.676 0.121 -0.796 12 O 17 0.1665 0.9789 -0.1185 -0.0417 0.1271 0.991 0.9852 -0.1601 0.062 -0.0692 -0.0636 0.1328 -2.669 -2.453 5.122 -0.953 -0.875 1.828 -0.89 -0.818 1.709 13 N 14 0.2103 0.9681 -0.1365 0.3507 0.0556 0.9348 0.9126 -0.2444 -0.3278 -0.0045 -0.0039 0.0084 -2.397 -2.096 4.493 -0.855 -0.748 1.603 -0.8 -0.699 1.499 14 H 1 -0.0322 0.149 0.9883 0.2101 0.9677 -0.1391 0.9771 -0.2032 0.0625 -0.003 -0.0029 0.0059 -1.62 -1.537 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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) GINC-N148 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_32a_35_OH/Mn_32a_35_OH.com auto generated 0 5 Version=ES64L-G09RevE.01 State=5-A HF=-1331.5939524 S2=6.066412 S2-1=0. 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