Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C25H18CrN5O)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 438.29649999999987 0 4 AuxInfo=1/1/N:2,3,20,19,7,8,14,13,23,5,17,11,24,4,21,6,18,9,15,12,25,22,10,16;41,40,42,39,43,38;1;49/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21-1,22-1,23-1,24-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:50CrC3C3C3C3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3NHHHHHHHHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s3;s4;s5;s6;s7;s8;s1s6s9;s9;s11;s12;s13;s14;s1s12s15;s15;s17;s18;s19;s20;s1s18s21;s21;s2s23;s1s4s24;s2;s3;s5;s7;s8;s11;s13;s14;s17;s19;s20;s23;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418325/Gau-8105.inp" -scrdir="/localscratch/418325/" chk=Cr_41a_3_OH_HS-cartesianm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 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=-53,75=-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/Cr_41a_3_OH/Cr_41a_3_OH.com auto genera 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 52 12 12 12 12 12 12 12 12 14 12 12 12 12 12 14 12 12 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 1 51.9405097 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 2 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 18721 NPrTT= 104367 LenC2= 15795 LenP2D= 50056. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 577 RedAO= T EigKep= 9.93D-05 NBF= 577 NBsUse= 577 1.00D-06 EigRej= -1.00D+00 NBFU= 577 (5D, 7F) 26 27 28 29 30 31 32 33 34 35 36 37 44 45 46 47 48 50 6-31g(d,p) 2 3 4 5 6 7 8 9 11 12 13 14 15 17 18 19 20 21 23 24 39 40 41 42 43 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 49 6-31+g(d) 10 16 22 25 38 6-31+g(d) 1 24 14 D and up 1 2 2 329.2720539 59.5487597 14.8265966 -10.00000000 -57.94093980 -10.26232850 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 100.0260653 67.8468124 34.6771006 7.6757005 7.2077427 3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 47.9723321 59.6224873 26.0432600 6.5582692 6.1268236 5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 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 7 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 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 6 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 7 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 1 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 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 7 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 8 No pseudopotential on this center. 50 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 456 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 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 0 438.29649999999987 AuxInfo=1/1/N:2,3,20,19,7,8,14,13,23,5,17,11,24,4,21,6,18,9,15,12,25,22,10,16;41,40,42,39,43,38;1;49/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21-1,22-1,23-1,24-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:50CrC3C3C3C3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3NHHHHHHHHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s3;s4;s5;s6;s7;s8;s1s6s9;s9;s11;s12;s13;s14;s1s12s15;s15;s17;s18;s19;s20;s1s18s21;s21;s2s23;s1s4s24;s2;s3;s5;s7;s8;s11;s13;s14;s17;s19;s20;s23;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.308673 0.000000 4.304716 1.366896 0.000000 3.071037 2.260103 1.444882 0.000000 3.433693 3.607245 2.522138 1.397868 0.000000 3.066174 4.744741 3.829665 2.495272 1.397790 0.000000 4.297948 6.084221 5.039707 3.828462 2.520427 1.443947 0.000000 4.302075 6.976621 6.086099 4.745840 3.607351 2.260630 1.367374 0.000000 3.074833 6.431432 5.787438 4.352633 3.566929 2.211363 2.259885 1.443992 0.000000 2.043573 5.058710 4.469157 3.025407 2.466069 1.377138 2.305503 2.306089 1.377407 0.000000 3.446643 7.382935 6.914666 5.472430 4.869087 3.566409 3.608373 2.523313 1.398347 2.464228 0.000000 3.077674 7.347106 7.134378 5.738923 5.462271 4.342504 4.740361 3.828028 2.491638 3.013826 1.398254 0.000000 4.305764 8.614418 8.501689 7.130941 6.904486 5.779357 6.086326 5.046121 3.829393 4.458030 2.524615 1.444588 0.000000 4.301340 8.500649 8.604905 7.332201 7.362307 6.414339 6.969062 6.085188 4.740406 5.040485 3.608704 2.259812 1.367373 0.000000 3.067950 7.129845 7.331965 6.135577 6.356120 5.601590 6.411237 5.775120 4.339318 4.246078 3.564156 2.209669 2.260545 1.444711 0.000000 2.047530 6.339077 6.332306 5.032393 5.085292 4.246743 5.037599 4.453631 3.010449 2.880734 2.461500 1.375975 2.306164 2.305926 1.376385 0.000000 3.431866 6.903249 7.361894 6.356134 6.859931 6.353043 7.356841 6.898452 5.457160 5.081277 4.865947 3.564986 3.607710 2.521826 1.398066 2.464823 0.000000 3.066541 5.778450 6.414282 5.602152 6.353619 6.129608 7.324329 7.122692 5.731550 5.025072 5.467692 4.350115 4.745715 3.829667 2.495835 3.024439 1.397913 0.000000 4.299787 6.086203 6.969537 6.412416 7.357936 7.324834 8.596293 8.493067 7.126692 6.324015 6.909870 5.784767 6.085420 5.039841 3.829310 4.468046 2.520821 1.444231 0.000000 4.304698 5.045842 6.085299 5.775960 6.899163 7.122831 8.492706 8.606772 7.340454 6.330974 7.379538 6.430716 6.977673 6.086055 4.746306 5.059969 3.607348 2.260358 1.367470 0.000000 3.077218 3.829326 4.740729 4.340061 5.457626 5.731182 7.125738 7.339661 6.151934 5.038698 6.383049 5.628301 6.431451 5.786377 4.351908 4.273363 3.565857 2.210291 2.260018 1.444357 0.000000 2.045637 4.457832 5.041238 4.247432 5.082561 5.025581 6.323893 6.330997 5.039349 4.088355 5.107103 4.271591 5.059284 4.468599 3.025172 2.906790 2.465316 1.376548 2.305694 2.305981 1.376549 0.000000 3.449253 2.524198 3.608331 3.564046 4.865565 5.466560 6.908248 7.378115 6.382611 5.106009 6.894862 6.385933 7.382720 6.913450 5.471404 5.111551 4.867902 3.565382 3.608526 2.523565 1.398449 2.463475 0.000000 3.080080 1.444816 2.259848 2.209340 3.564319 4.348576 5.782839 6.428912 5.627489 4.270164 6.385459 6.157684 7.346502 7.132841 5.737428 5.046105 5.460796 4.341503 4.740512 3.828263 2.491740 3.013394 1.398192 0.000000 2.050470 2.306178 2.306078 1.376071 2.463848 3.022547 4.465748 5.057995 4.272562 2.905267 5.111335 5.046642 6.339215 6.331788 5.031896 4.096335 5.085124 4.247393 5.039258 4.455219 3.011797 2.882201 2.462149 1.375987 0.000000 5.280410 1.082306 2.208668 3.320944 4.631965 5.813024 7.130939 8.051466 7.509742 6.136339 8.439177 8.346205 9.574162 9.375060 7.972558 7.280069 7.606971 6.384155 6.469256 5.285332 4.272790 5.142387 2.877237 2.244267 3.338396 0.000000 5.274074 2.208500 1.082295 2.244336 2.874193 4.269206 5.272581 6.461343 6.386394 5.148953 7.611720 7.971763 9.372229 9.562023 8.328445 7.268489 8.417151 7.492626 8.045640 7.133705 5.809718 6.118788 4.633359 3.320649 3.338330 2.711598 0.000000 4.519113 4.022074 2.725872 2.121631 1.085441 2.120998 2.722815 4.020345 4.318219 3.403217 5.686399 6.416081 7.859447 8.389612 7.422817 6.132663 7.944837 7.420970 8.386243 7.855585 6.413015 6.130978 5.684795 4.317284 3.401831 4.934330 2.644979 0.000000 5.267594 6.458490 5.271133 4.266513 2.871085 2.242975 1.082252 2.208767 3.320499 3.337740 4.633055 5.809049 7.134400 8.044884 7.489357 6.114987 8.411894 8.320719 9.553186 9.363021 7.963001 7.260196 7.604993 6.381071 5.144451 7.451971 5.282291 2.639940 0.000000 5.274153 8.051419 7.132410 5.813856 4.631479 3.321166 2.208875 1.082216 2.243370 3.338431 2.875914 4.271011 5.285234 6.468060 6.380807 5.138053 7.602490 7.965818 9.368107 9.567201 8.339303 7.272304 8.434837 7.507529 6.135924 9.123967 7.454129 4.931498 2.711521 0.000000 4.531589 8.409839 7.869973 6.427893 5.689775 4.321903 4.027087 2.730953 2.123613 3.403796 1.085280 2.124186 2.733607 4.029079 4.321185 3.401953 5.688536 6.424648 7.866751 8.407564 7.450075 6.156077 7.979160 7.451896 6.159525 9.474182 8.504394 6.402956 4.939613 2.651309 0.000000 5.277545 9.574336 9.376437 7.973968 7.608724 6.385767 6.470288 5.286591 4.273537 5.143259 2.878156 2.244051 1.082083 2.208888 3.321102 3.338237 4.632050 5.813638 7.131702 8.052193 7.509557 6.136708 8.438873 8.345658 7.280285 10.557339 10.198972 8.501350 7.466094 5.305038 2.655419 0.000000 5.270586 9.370767 9.561628 8.328368 8.417298 7.492459 8.045052 7.133547 5.809253 6.117794 4.633584 3.320370 2.208625 1.082109 2.244045 3.338085 2.873570 4.268686 5.272038 6.460697 6.384821 5.147844 7.610074 7.969859 7.267726 10.197077 10.542868 9.453202 9.118934 7.464228 4.942141 2.711532 0.000000 4.517288 7.858506 8.389348 7.422914 7.944784 7.420232 8.384916 7.854555 6.412144 6.129472 5.684614 4.317196 4.021671 2.724756 2.121366 3.402285 1.085433 2.121269 2.723399 4.020750 4.317584 3.402651 5.685708 6.414985 6.132715 8.499894 9.453168 9.029514 9.448440 8.496393 6.403561 4.933422 2.643479 0.000000 5.269102 7.134112 8.045168 7.490400 8.412889 8.321211 9.553225 9.363517 7.964030 7.260313 7.606800 6.383162 6.460002 5.271719 4.267830 5.146943 2.872096 2.243572 1.082172 2.208782 3.320590 3.337914 4.633170 5.809102 6.116521 7.464849 9.119304 9.449635 10.534135 10.190534 8.501387 7.452982 5.282259 2.641350 0.000000 5.277003 5.284914 6.467887 6.381412 7.602957 7.965785 9.367609 9.567113 8.340092 7.272247 8.436280 7.509367 8.052533 7.132436 5.814362 6.137879 4.631544 3.320887 2.208839 1.082161 2.243906 3.338259 2.876475 4.271447 5.139587 5.303647 7.464012 8.497220 10.189836 10.550887 9.472364 9.124761 7.453574 4.932079 2.711403 0.000000 4.534264 2.732466 4.027772 4.320429 5.687615 6.423226 7.864882 8.406023 7.449652 6.154949 7.979280 7.452568 8.409874 7.869035 6.427170 6.159988 5.688891 4.321023 4.027289 2.731169 2.123786 3.403063 1.085283 2.123970 3.402231 2.653478 4.940869 6.403179 8.499207 9.470808 9.063289 9.474102 8.503038 6.402670 4.939828 2.651940 0.000000 2.181966 4.830391 4.793947 3.709376 3.998074 3.712965 4.793794 4.834177 3.789255 2.963651 4.118406 3.785546 4.834580 4.791427 3.703148 2.949780 3.986542 3.699913 4.776502 4.816195 3.775195 2.955495 4.105903 3.778760 2.950913 5.730652 5.670985 4.946668 5.666901 5.733090 5.084561 5.737106 5.666465 4.933707 5.648499 5.713624 5.070005 0.000000 3.096526 6.034430 5.811501 4.638828 4.565251 3.971425 4.700409 4.504357 3.574942 3.206757 3.727334 3.547493 4.469763 4.651382 3.915807 3.160659 4.507100 4.593157 5.757426 5.995142 5.054175 4.096661 5.454668 5.072043 4.113105 6.962864 6.577453 5.416680 5.564563 5.231105 4.510363 5.205209 5.513825 5.351971 6.511406 6.922313 6.416759 1.349727 0.000000 4.430508 6.845069 6.628849 5.609795 5.531894 5.051651 5.640316 5.487996 4.761407 4.485575 4.879250 4.731563 5.447119 5.581906 4.989516 4.438037 5.464641 5.557808 6.562978 6.796924 5.986746 5.176409 6.344590 6.007217 5.193097 7.690862 7.307500 6.247575 6.372343 6.100359 5.504851 6.068433 6.309282 6.168649 7.224389 7.639388 7.203963 2.406235 1.392452 0.000000 4.980099 6.600580 6.544519 5.778655 5.953629 5.782446 6.541443 6.600733 5.879912 5.353130 6.110405 5.863432 6.581884 6.511691 5.745960 5.322057 5.912458 5.746974 6.496527 6.563719 5.859125 5.336251 6.101786 5.871558 5.339679 7.303955 7.205575 6.617279 7.196200 7.300307 6.819580 7.288757 7.165344 6.567322 7.142488 7.260955 6.807243 2.798178 2.402124 1.396207 0.000000 4.435219 5.465795 5.613259 5.021505 5.502278 5.589636 6.601091 6.828665 6.006729 5.193372 6.355514 6.005559 6.835221 6.607166 5.587135 5.183184 5.500405 5.022776 5.601327 5.454322 4.743460 4.473275 4.872297 4.741368 4.457762 6.082934 6.346082 6.212907 7.269019 7.672564 7.217572 7.683788 7.279777 6.209092 6.326254 6.063822 5.493395 2.406053 2.738284 2.400884 1.396111 0.000000 3.103063 4.476002 4.666862 3.935102 4.530484 4.614505 5.782539 6.018026 5.071011 4.109897 5.467330 5.077430 6.035367 5.804443 4.629464 4.111695 4.549040 3.954468 4.676081 4.480687 3.560457 3.199774 3.718010 3.549773 3.173628 5.207430 5.531659 5.377948 6.539256 6.946304 6.431353 6.965906 6.567005 5.397076 5.537223 5.205142 4.497119 1.349695 2.315909 2.738687 2.402366 1.392559 0.000000 3.079802 6.537248 6.200870 4.888210 4.583018 3.687386 4.194559 3.728655 2.750825 2.762628 2.727435 2.701985 3.665376 4.113880 3.605197 2.695593 4.503069 4.827234 6.134586 6.490577 5.523808 4.396811 5.988792 5.547295 4.424441 7.530436 6.944315 5.438210 5.129970 4.356507 3.443136 4.305110 5.046915 5.350011 6.864423 7.484412 7.014879 2.072146 1.083809 2.160597 3.394695 3.821516 3.280178 0.000000 5.235519 7.840442 7.528228 6.457162 6.199115 5.564435 5.905550 5.599322 5.014566 5.015304 5.004139 4.972179 5.535368 5.818326 5.480180 4.955173 6.109305 6.388920 7.444563 7.780443 6.998055 6.103064 7.396481 7.024837 6.128569 8.710920 8.148272 6.846660 6.592206 6.036242 5.432252 5.981594 6.495149 6.739371 8.042235 8.647839 8.275095 3.373346 2.146055 1.084340 2.169319 3.397748 3.822151 2.486049 0.000000 6.065261 7.458882 7.399362 6.725147 6.871332 6.728911 7.395645 7.458146 6.828629 6.370283 7.032306 6.809300 7.434083 7.358589 6.686509 6.336018 6.823240 6.688402 7.343715 7.416372 6.806358 6.351520 7.024721 6.820880 6.356883 8.094499 7.988013 7.450188 7.977421 8.089293 7.663608 8.072938 7.937536 7.390493 7.913859 8.044544 7.652081 3.883350 3.393460 2.161963 1.085172 2.161950 3.393700 4.306046 2.516344 0.000000 5.242573 5.561142 5.857118 5.517333 6.151115 6.423083 7.485021 7.813435 7.018808 6.121517 7.407612 7.023347 7.829967 7.505599 6.434561 6.119601 6.166973 5.535140 5.863716 5.563335 4.997682 5.004346 5.000180 4.987215 4.979134 6.003283 6.540392 6.789222 8.090276 8.682231 8.288668 8.702821 8.118648 6.806124 6.541446 5.996006 5.422962 3.372935 3.821507 3.397477 2.168936 1.084096 2.145844 4.904175 4.318511 2.516092 0.000000 3.092350 3.668889 4.124560 3.620712 4.520605 4.843895 6.153480 6.509060 5.539565 4.409495 6.003092 5.558054 6.545217 6.203537 4.889562 4.431173 4.579198 3.681918 4.181171 3.712662 2.742762 2.764867 2.720433 2.705172 2.709713 4.303975 5.058197 5.368553 6.884457 7.503813 7.030344 7.539532 6.944484 5.431770 5.114482 4.336924 3.430781 2.072474 3.280355 3.821781 3.394569 2.160332 1.083653 4.139055 4.904689 4.305843 2.485430 0.000000 1.921082 4.725130 4.752609 3.684200 4.007077 3.671316 4.737978 4.705891 3.609741 2.832982 3.907226 3.609975 4.699836 4.729364 3.665712 2.839681 3.995026 3.668441 4.743220 4.719092 3.623499 2.834991 3.928444 3.632506 2.857081 5.611362 5.656124 4.984250 5.645522 5.593136 4.869132 5.584879 5.633022 4.972111 5.649128 5.610018 4.892768 4.103029 4.929600 6.299831 6.901099 6.307369 4.938867 4.682352 7.027973 7.986243 7.040038 4.700639 0.000000 2.394066 5.410546 5.229595 4.054540 4.048158 3.448288 4.268639 4.080027 3.064744 2.598595 3.335218 3.270262 4.383827 4.666181 3.843675 2.880484 4.457959 4.386761 5.559037 5.644166 4.564312 3.666817 4.857385 4.427325 3.475647 6.344815 6.035138 4.962319 5.185249 4.876321 4.195489 5.142512 5.612361 5.406011 6.412333 6.559213 5.831815 4.485820 5.092088 6.483190 7.245906 6.810563 5.488803 4.647988 7.093939 8.323187 7.625648 5.395721 0.971488 0.000000 C25H18CrN5O(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 0 0 0 0 0 0 438.29649999999987 AuxInfo=1/1/N:2,3,20,19,7,8,14,13,23,5,17,11,24,4,21,6,18,9,15,12,25,22,10,16;41,40,42,39,43,38;1;49/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21-1,22-1,23-1,24-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:50CrC3C3C3C3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3NHHHHHHHHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s3;s4;s5;s6;s7;s8;s1s6s9;s9;s11;s12;s13;s14;s1s12s15;s15;s17;s18;s19;s20;s1s18s21;s21;s2s23;s1s4s24;s2;s3;s5;s7;s8;s11;s13;s14;s17;s19;s20;s23;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1742622 0.1687346 0.1303261 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 610 610 610 610 610 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1398.89122744860 -1398.89888743915 -0.007659990553 -1398.90086162702 -0.001974187867 -1398.87354642617 0.027315200852 -1398.90402339959 -0.030476973426 -1398.90661863098 -0.002595231388 -1398.90664015939 -0.000021528406 -1398.90664223064 -0.000002071249 -1398.90664235189 -0.000000121251 -1398.90664238401 -0.000000032124 -1398.90664238849 -0.000000004479 -1398.90664238971 -0.000000001222 -1398.90664239002 -0.000000000310 -1398.90664239008 -0.000000000059 -1398.90664239011 -0.000000000030 -1398.90664239 15 3.7700 1.347726110327e+03 -1.017543315987e+04 3.965563128456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1162317 IEndB= 1162317 NGot= 13421772800 MDV= 13420991090 LenX= 13420991090 LenY= 13420614708 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. 3.7700 alpha 107 108 109 110 111 112 113 114 115 116 117 118 119 O O O O O O O O V V V V V -0.232213 -0.226209 -0.220023 -0.217841 -0.194580 -0.188093 -0.182258 -0.179412 -0.100882 -0.100368 -0.066999 -0.056438 -0.053250 1.539827 1.381462 5.136535 1.732582 4.034435 1.258179 4.314610 1.470929 1.572277 1.574842 1.639802 5.260941 5.067619 beta 107 108 109 110 111 112 113 114 115 116 117 118 119 O O O O O V V V V V V V V -0.229001 -0.226228 -0.214870 -0.186097 -0.180696 -0.109821 -0.108103 -0.084057 -0.076710 -0.065891 -0.050840 -0.050310 -0.045623 1.517391 1.380556 1.820676 1.254893 1.440545 1.909983 1.812792 4.875606 2.400952 4.371918 3.694109 1.426509 1.416995 1.347726110327D+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 Cr C C C C C C C C N C C C C C N C C C C C N C C N H H H H H H H H H H H H N C C C C C H H H H H O H 53 13 13 13 13 13 13 13 13 14 13 13 13 13 13 14 13 13 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 0.00001 0.00069 -0.00020 0.00606 -0.00235 0.00627 -0.00020 0.00082 0.00511 -0.04226 -0.00187 0.00485 0.00071 -0.00036 0.00610 -0.04001 -0.00245 0.00644 -0.00003 0.00087 0.00536 -0.04145 -0.00225 0.00509 -0.03930 -0.00027 -0.00019 0.00033 -0.00021 -0.00030 0.00032 -0.00028 -0.00017 0.00034 -0.00022 -0.00031 0.00035 -0.02694 0.00373 -0.00181 0.00234 -0.00161 0.00415 -0.00047 0.00002 -0.00028 0.00005 -0.00046 0.01149 0.00442 -0.00056 0.25983 -0.07561 2.27041 -0.88212 2.34970 -0.07565 0.30820 1.91572 -4.55140 -0.69991 1.81917 0.26546 -0.13348 2.28482 -4.30934 -0.91802 2.41362 -0.01175 0.32744 2.00997 -4.46387 -0.84148 1.90691 -4.23260 -0.40441 -0.27575 0.49037 -0.30622 -0.45388 0.47099 -0.41232 -0.25914 0.50290 -0.32883 -0.46456 0.52614 -2.90126 1.39653 -0.67667 0.87778 -0.60224 1.55585 -0.70074 0.03273 -0.41097 0.06959 -0.68205 -2.32153 6.58574 -0.00020 0.09271 -0.02698 0.81014 -0.31476 0.83843 -0.02700 0.10997 0.68358 -1.62405 -0.24974 0.64912 0.09472 -0.04763 0.81528 -1.53768 -0.32757 0.86124 -0.00419 0.11684 0.71721 -1.59282 -0.30026 0.68043 -1.51030 -0.14430 -0.09839 0.17498 -0.10927 -0.16196 0.16806 -0.14713 -0.09247 0.17945 -0.11734 -0.16577 0.18774 -1.03524 0.49832 -0.24145 0.31321 -0.21489 0.55517 -0.25004 0.01168 -0.14665 0.02483 -0.24337 -0.82838 2.34995 -0.00019 0.08667 -0.02522 0.75733 -0.29424 0.78378 -0.02524 0.10280 0.63902 -1.51818 -0.23346 0.60681 0.08855 -0.04452 0.76213 -1.43744 -0.30622 0.80510 -0.00392 0.10922 0.67045 -1.48899 -0.28069 0.63608 -1.41184 -0.13490 -0.09198 0.16357 -0.10214 -0.15140 0.15710 -0.13754 -0.08644 0.16775 -0.10969 -0.15496 0.17550 -0.96776 0.46583 -0.22571 0.29280 -0.20089 0.51898 -0.23374 0.01092 -0.13709 0.02321 -0.22751 -0.77438 2.19677 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 0.047152 -0.000707 -0.003935 -0.018120 -0.006695 -0.020759 -0.005237 -0.002352 0.016048 0.021021 0.022247 0.018626 -0.000878 -0.003684 -0.018273 0.024725 -0.006441 -0.021051 -0.005620 -0.002411 0.015354 0.021998 0.023180 0.018221 0.025322 0.004905 -0.001117 -0.003972 -0.001668 0.004530 0.008826 0.004908 -0.001084 -0.003942 -0.001729 0.004578 0.008681 -0.010661 -0.015333 -0.000929 -0.010416 -0.000941 -0.014364 0.004618 -0.001650 -0.002829 -0.001531 0.005298 -0.035852 -0.008712 0.021552 -0.007470 0.000288 0.013420 0.023126 0.015361 0.000853 -0.007255 -0.015810 0.024653 -0.007513 -0.017360 -0.007544 0.000586 0.013709 0.020490 0.023452 0.014960 0.000464 -0.007466 -0.016542 0.025393 -0.006384 -0.017838 0.021090 -0.001904 0.004181 0.008834 0.004741 -0.001509 -0.004000 -0.001906 0.004152 0.008836 0.004822 -0.001553 -0.003845 -0.035940 -0.001120 -0.009505 0.009692 -0.009587 -0.001239 -0.014364 -0.003030 -0.001914 -0.003033 -0.014144 0.232230 -0.027019 -0.068704 0.008176 0.003647 0.004700 -0.016432 0.005398 0.004384 0.009607 -0.000238 -0.045673 -0.014734 -0.001265 0.008422 0.003097 0.004564 -0.045216 -0.017011 0.006090 0.005155 0.009877 0.001189 -0.047391 -0.016796 -0.000383 -0.046412 -0.003001 -0.003065 -0.004862 -0.003073 -0.003021 -0.004827 -0.003002 -0.003068 -0.004894 -0.003093 -0.003025 -0.004836 0.046600 0.016452 0.010434 0.000724 0.010529 0.015603 0.009746 0.004680 0.004743 0.004564 0.008846 -0.196378 0.035731 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 0.011437 -0.006705 -0.006998 -0.017574 -0.000979 0.015451 0.006640 0.007053 0.017341 0.029699 0.000945 -0.015130 -0.006719 -0.007011 -0.017625 -0.030577 -0.000960 0.015523 0.006714 0.007088 0.017345 0.030660 0.000904 -0.015060 -0.031272 -0.003692 -0.003993 -0.000442 0.003606 0.004096 0.000390 -0.003700 -0.003988 -0.000416 0.003612 0.004087 0.000366 0.000477 -0.000056 0.000039 -0.000229 0.000129 -0.000038 -0.000045 -0.000028 -0.000008 0.000061 0.000384 -0.102030 0.006799 0.037196 -0.002093 -0.002180 -0.002197 0.000041 0.001857 0.001629 0.001513 0.003146 -0.001259 -0.000595 0.004110 0.001763 0.001908 0.001621 -0.001791 0.000123 -0.001922 -0.001763 -0.001654 -0.003079 0.003372 0.001150 -0.004279 0.002769 0.000140 -0.000228 -0.000016 0.000223 -0.000006 -0.000123 -0.000093 0.000184 0.000023 -0.000157 0.000169 0.000291 -0.001471 0.013197 0.003276 -0.000087 -0.003466 -0.014076 0.020661 0.002961 -0.000052 -0.003057 -0.020386 0.004721 -0.035765 0.010327 0.000446 0.000600 0.003301 0.002160 0.002086 0.000386 -0.000099 0.000046 -0.000721 0.000095 -0.000007 -0.000578 -0.000759 -0.003242 0.001677 -0.001567 -0.001770 -0.000347 -0.000271 -0.000055 0.002511 0.000081 -0.000521 -0.001121 0.000005 0.000219 0.000724 0.000321 0.000029 0.000007 -0.000025 -0.000153 -0.000511 -0.000158 0.000034 0.000012 -0.000400 0.000073 -0.000303 0.000224 -0.000359 -0.000081 -0.000085 -0.000088 -0.000105 -0.000140 -0.000419 -0.000844 -0.012023 -0.2745 -0.0666 0.9593 -0.3269 0.9446 -0.028 0.9043 0.3213 0.2811 -0.0801 0.0173 0.0628 2.419 -0.522 -1.897 0.863 -0.186 -0.677 0.807 -0.174 -0.633 1 Cr 53 0.5281 0.8484 0.0367 0.7909 -0.5071 0.3427 -0.3093 0.1519 0.9387 -0.0116 0.0027 0.0089 -1.56 0.36 1.199 -0.557 0.129 0.428 -0.52 0.12 0.4 2 C 13 0.8058 0.5821 0.1088 0.2385 -0.4872 0.8401 -0.5421 0.651 0.5314 -0.0093 0.0027 0.0066 -1.246 0.36 0.886 -0.445 0.128 0.316 -0.416 0.12 0.296 3 C 13 0.9137 0.4058 0.0218 0.0694 -0.2087 0.9755 -0.4004 0.8898 0.2189 -0.026 0.0038 0.0221 -3.486 0.515 2.971 -1.244 0.184 1.06 -1.163 0.172 0.991 4 C 13 -0.0096 -0.0546 0.9985 0.9994 0.0319 0.0113 -0.0325 0.998 0.0542 -0.0166 -0.0067 0.0233 -2.221 -0.902 3.123 -0.792 -0.322 1.114 -0.741 -0.301 1.042 5 C 13 0.9382 -0.3447 -0.0321 -0.0254 -0.1609 0.9866 0.3452 0.9248 0.1597 -0.0265 0.005 0.0215 -3.556 0.672 2.884 -1.269 0.24 1.029 -1.186 0.224 0.962 6 C 13 0.8424 -0.5323 -0.0835 -0.2704 -0.5516 0.7891 0.4661 0.6422 0.6086 -0.0096 0.0036 0.006 -1.287 0.477 0.81 -0.459 0.17 0.289 -0.429 0.159 0.27 7 C 13 -0.5818 0.8122 0.0438 0.7982 0.5804 -0.1612 0.1563 0.0588 0.986 -0.0123 0.0025 0.0098 -1.652 0.332 1.321 -0.59 0.118 0.471 -0.551 0.111 0.441 8 C 13 -0.4046 0.913 0.0529 -0.0875 -0.0963 0.9915 0.9103 0.3965 0.1188 -0.0235 -5.0E-4 0.024 -3.152 -0.07 3.222 -1.125 -0.025 1.15 -1.052 -0.023 1.075 9 C 13 0.0176 0.0028 0.9998 0.7281 -0.6853 -0.0109 0.6852 0.7282 -0.0141 -0.0457 -0.0069 0.0526 -1.762 -0.267 2.029 -0.629 -0.095 0.724 -0.588 -0.089 0.677 10 N 14 0.0165 -0.0153 0.9997 -0.0314 0.9994 0.0158 0.9994 0.0316 -0.016 -0.0147 -0.0075 0.0223 -1.979 -1.012 2.991 -0.706 -0.361 1.067 -0.66 -0.338 0.998 11 C 13 0.3468 0.9357 -0.0654 -0.116 0.1119 0.9869 0.9307 -0.3347 0.1473 -0.023 -0.0017 0.0247 -3.082 -0.235 3.317 -1.1 -0.084 1.184 -1.028 -0.078 1.106 12 C 13 0.5292 0.8482 -0.022 0.8056 -0.5104 -0.3009 0.2664 -0.1415 0.9534 -0.0117 0.0027 0.009 -1.573 0.365 1.208 -0.561 0.13 0.431 -0.525 0.122 0.403 13 C 13 0.8066 0.5842 -0.0907 -0.1982 0.4118 0.8895 -0.557 0.6994 -0.4479 -0.009 0.0023 0.0067 -1.205 0.311 0.893 -0.43 0.111 0.319 -0.402 0.104 0.298 14 C 13 0.9145 0.4046 -0.0056 -0.0761 0.1855 0.9797 -0.3974 0.8955 -0.2005 -0.0261 0.0038 0.0223 -3.5 0.513 2.987 -1.249 0.183 1.066 -1.167 0.171 0.996 15 C 13 0.0181 -0.0171 0.9997 0.6822 0.7311 1.0E-4 0.7309 -0.682 -0.0249 -0.0453 -0.008 0.0533 -1.746 -0.31 2.056 -0.623 -0.111 0.734 -0.582 -0.103 0.686 16 N 14 -0.0081 0.0384 0.9992 0.9995 0.0324 0.0069 -0.0321 0.9987 -0.0387 -0.0171 -0.0065 0.0235 -2.291 -0.868 3.159 -0.817 -0.31 1.127 -0.764 -0.29 1.054 17 C 13 0.9374 -0.3464 0.0361 0.0199 0.1566 0.9875 0.3477 0.9249 -0.1537 -0.0269 0.0058 0.0211 -3.604 0.774 2.83 -1.286 0.276 1.01 -1.202 0.258 0.944 18 C 13 0.8412 -0.5339 0.0853 0.367 0.6797 0.6351 -0.397 -0.503 0.7677 -0.0101 0.0038 0.0063 -1.35 0.505 0.845 -0.482 0.18 0.301 -0.45 0.169 0.282 19 C 13 -0.5786 0.8149 -0.0329 0.7962 0.5731 0.194 -0.177 -0.0861 0.9804 -0.0125 0.0023 0.0102 -1.676 0.307 1.369 -0.598 0.11 0.488 -0.559 0.102 0.457 20 C 13 -0.4041 0.9135 -0.047 0.0978 0.0943 0.9907 0.9095 0.3958 -0.1274 -0.0242 9.0E-4 0.0233 -3.249 0.118 3.131 -1.159 0.042 1.117 -1.084 0.039 1.044 21 C 13 -0.0408 -0.0172 0.999 0.7254 -0.688 0.0178 0.6871 0.7255 0.0406 -0.0476 -0.007 0.0546 -1.835 -0.27 2.105 -0.655 -0.096 0.751 -0.612 -0.09 0.702 22 N 14 -0.0286 -0.0053 0.9996 -0.0307 0.9995 0.0044 0.9991 0.0306 0.0288 -0.0168 -0.0064 0.0232 -2.258 -0.86 3.119 -0.806 -0.307 1.113 -0.753 -0.287 1.04 23 C 13 0.3463 0.9343 0.0853 0.1161 -0.1329 0.9843 0.9309 -0.3309 -0.1545 -0.0235 -8.0E-4 0.0243 -3.149 -0.11 3.259 -1.124 -0.039 1.163 -1.05 -0.037 1.087 24 C 13 -0.0392 -0.0016 0.9992 0.6816 0.7312 0.0279 0.7306 -0.6822 0.0276 -0.0465 -0.0081 0.0546 -1.794 -0.313 2.107 -0.64 -0.112 0.752 -0.598 -0.104 0.703 25 N 14 0.4 0.9093 -0.1149 0.0341 0.1105 0.9933 0.9159 -0.4012 0.0132 -0.0035 -0.003 0.0065 -1.883 -1.598 3.481 -0.672 -0.57 1.242 -0.628 -0.533 1.161 26 H 1 0.8159 0.4239 0.3932 -0.3327 -0.2121 0.9189 -0.4729 0.8805 0.032 -0.0033 -0.003 0.0063 -1.761 -1.618 3.38 -0.629 -0.577 1.206 -0.588 -0.54 1.127 27 H 1 -0.0079 -0.0529 0.9986 0.9994 0.0339 0.0097 -0.0343 0.998 0.0526 -0.0049 -0.004 0.0089 -2.615 -2.127 4.742 -0.933 -0.759 1.692 -0.872 -0.71 1.582 28 H 1 0.8733 -0.3789 -0.3061 0.2636 -0.1609 0.9511 0.4097 0.9113 0.0407 -0.0033 -0.0031 0.0064 -1.766 -1.636 3.402 -0.63 -0.584 1.214 -0.589 -0.546 1.135 29 H 1 -0.4503 0.8914 -0.0514 -0.0239 0.0455 0.9987 0.8926 0.4509 9.0E-4 -0.0036 -0.003 0.0066 -1.91 -1.611 3.521 -0.681 -0.575 1.256 -0.637 -0.537 1.174 30 H 1 0.0094 -0.0128 0.9999 -0.0302 0.9995 0.013 0.9995 0.0303 -0.009 -0.0048 -0.004 0.0088 -2.576 -2.14 4.716 -0.919 -0.764 1.683 -0.859 -0.714 1.573 31 H 1 0.3999 0.9097 0.1123 -0.0379 -0.106 0.9936 0.9158 -0.4016 -0.0079 -0.0035 -0.003 0.0065 -1.887 -1.599 3.485 -0.673 -0.57 1.244 -0.629 -0.533 1.162 32 H 1 0.8094 0.4262 -0.4041 0.3454 0.2112 0.9144 -0.475 0.8797 -0.0237 -0.0033 -0.003 0.0063 -1.748 -1.619 3.367 -0.624 -0.578 1.201 -0.583 -0.54 1.123 33 H 1 -0.0078 0.0369 0.9993 0.9994 0.0328 0.0066 -0.0325 0.9988 -0.0371 -0.0049 -0.004 0.0089 -2.621 -2.111 4.732 -0.935 -0.753 1.688 -0.874 -0.704 1.578 34 H 1 0.876 -0.3813 0.2952 -0.2614 0.1387 0.9552 0.4052 0.914 -0.0219 -0.0034 -0.0031 0.0064 -1.79 -1.64 3.429 -0.639 -0.585 1.224 -0.597 -0.547 1.144 35 H 1 -0.4469 0.891 0.0793 0.0201 -0.0786 0.9967 0.8943 0.447 0.0173 -0.0036 -0.003 0.0066 -1.921 -1.614 3.535 -0.685 -0.576 1.261 -0.641 -0.538 1.179 36 H 1 -0.0214 -0.0038 0.9998 -0.0292 0.9996 0.0031 0.9993 0.0292 0.0215 -0.0048 -0.0039 0.0087 -2.584 -2.057 4.641 -0.922 -0.734 1.656 -0.862 -0.686 1.548 37 H 1 -0.0186 0.9998 0.0045 0.9995 0.0185 0.0258 -0.0257 -0.005 0.9997 -0.036 -0.0107 0.0466 -1.387 -0.412 1.799 -0.495 -0.147 0.642 -0.462 -0.138 0.6 38 N 14 0.9406 0.0041 -0.3396 -0.0046 1.0 -7.0E-4 0.3396 0.0022 0.9406 -0.0201 -0.0011 0.0212 -2.697 -0.15 2.847 -0.962 -0.054 1.016 -0.9 -0.05 0.95 39 C 13 -0.011 0.9998 0.017 0.966 0.015 -0.2582 0.2584 -0.0136 0.9659 -0.0095 -0.0018 0.0113 -1.276 -0.242 1.518 -0.455 -0.086 0.542 -0.426 -0.081 0.506 40 C 13 0.9999 0.0113 0.0076 -0.0073 -0.0252 0.9997 -0.0115 0.9996 0.0251 -0.0104 7.0E-4 0.0097 -1.398 0.096 1.302 -0.499 0.034 0.464 -0.466 0.032 0.434 41 C 13 -0.0083 0.9998 0.0164 0.9633 0.0036 0.2686 -0.2685 -0.018 0.9631 -0.0096 -0.0019 0.0115 -1.287 -0.256 1.543 -0.459 -0.091 0.551 -0.429 -0.085 0.515 42 C 13 0.9297 0.0035 0.3682 -0.0043 1.0 0.0012 -0.3682 -0.0027 0.9297 -0.0199 -0.0012 0.0212 -2.676 -0.166 2.842 -0.955 -0.059 1.014 -0.892 -0.055 0.948 43 C 13 -0.0211 0.9995 0.0216 0.7491 0.0301 -0.6618 0.6621 -0.0022 0.7494 -0.0144 -0.0136 0.028 -7.665 -7.276 14.941 -2.735 -2.596 5.331 -2.557 -2.427 4.984 44 H 1 -0.0218 0.9996 0.0198 0.9299 0.0276 -0.3669 0.3673 -0.0104 0.9301 -0.003 -0.0028 0.0059 -1.617 -1.504 3.122 -0.577 -0.537 1.114 -0.54 -0.502 1.041 45 H 1 0.9999 0.0098 0.007 -0.0099 0.9998 0.0157 -0.0069 -0.0158 0.9999 -0.0028 -0.0019 0.0047 -1.51 -1.022 2.532 -0.539 -0.365 0.903 -0.504 -0.341 0.844 46 H 1 -0.0185 0.9998 0.011 0.9234 0.0129 0.3836 -0.3834 -0.0172 0.9234 -0.003 -0.0028 0.0058 -1.62 -1.494 3.114 -0.578 -0.533 1.111 -0.54 -0.498 1.039 47 H 1 -0.0091 0.9999 0.0102 0.7371 -2.0E-4 0.6758 -0.6757 -0.0136 0.7371 -0.0142 -0.0134 0.0275 -7.55 -7.145 14.695 -2.694 -2.55 5.244 -2.519 -2.383 4.902 48 H 1 -0.0331 -0.0059 0.9994 0.947 0.3196 0.0333 -0.3197 0.9475 -0.005 -0.1965 -0.0701 0.2667 14.221 5.074 -19.295 5.074 1.811 -6.885 4.744 1.693 -6.436 49 O 17 PT7303.300S Tue Oct 8 14:21:36 2019 -18.93728 -14.22176 -14.18819 -14.18740 -14.18728 -14.18697 -10.10768 -10.10768 -10.09821 -10.09814 -10.09786 -10.09780 -10.09771 -10.09768 -10.09760 -10.09738 -10.08621 -10.07712 -10.07708 -10.07001 -10.06987 -10.06986 -10.06975 -10.06135 -10.06113 -10.06107 -10.06094 -10.06079 -10.06058 -10.06052 -10.06038 -2.89601 -1.85418 -1.85232 -1.85071 -0.93102 -0.92373 -0.92059 -0.92016 -0.91208 -0.89877 -0.78019 -0.77787 -0.75400 -0.75349 -0.73704 -0.73663 -0.73164 -0.73117 -0.72943 -0.70450 -0.68170 -0.62037 -0.62003 -0.60372 -0.60192 -0.56066 -0.54137 -0.53297 -0.53263 -0.53210 -0.51102 -0.50498 -0.49358 -0.48503 -0.48458 -0.47437 -0.45792 -0.45714 -0.45346 -0.43735 -0.40823 -0.40603 -0.39886 -0.39864 -0.39678 -0.39227 -0.38313 -0.38302 -0.38195 -0.37923 -0.37631 -0.37174 -0.37115 -0.36383 -0.35324 -0.35278 -0.35198 -0.33869 -0.33703 -0.33681 -0.33616 -0.33250 -0.32961 -0.31101 -0.30299 -0.29417 -0.28874 -0.28466 -0.28169 -0.26827 -0.26318 -0.26088 -0.26052 -0.25239 -0.23964 -0.23221 -0.22621 -0.22002 -0.21784 -0.19458 -0.18809 -0.18226 -0.17941 -0.10088 -0.10037 -0.06700 -0.05644 -0.05325 -0.05096 -0.04505 0.01289 0.01568 0.02061 0.02126 0.03237 0.03618 0.03663 0.04854 0.08655 0.09436 0.09686 0.09848 0.10531 0.10633 0.10728 0.11193 0.11712 0.12075 0.12705 0.13285 0.13941 0.14018 0.14467 0.14674 0.14956 0.15158 0.15283 0.15559 0.16365 0.16522 0.16613 0.17184 0.17218 0.17631 0.17846 0.17899 0.18719 0.19109 0.19216 0.19873 0.20003 0.20118 0.20170 0.20333 0.21653 0.21990 0.22645 0.23149 0.23799 0.24312 0.25069 0.25470 0.25655 0.25824 0.25913 0.26748 0.27135 0.28440 0.29172 0.29214 0.29392 0.29506 0.30398 0.30460 0.31008 0.31321 0.31946 0.31994 0.33137 0.33825 0.34630 0.34941 0.36991 0.37338 0.37777 0.38897 0.39932 0.40963 0.41988 0.43753 0.44892 0.45538 0.46848 0.47326 0.48345 0.49140 0.50359 0.51230 0.51279 0.51507 0.51956 0.52025 0.52539 0.52891 0.54601 0.55738 0.56666 0.57518 0.57988 0.58126 0.58560 0.58835 0.59164 0.59383 0.59606 0.60237 0.60769 0.61792 0.62438 0.62599 0.63537 0.63786 0.63926 0.64369 0.64731 0.65418 0.66388 0.67299 0.68284 0.69547 0.69669 0.71713 0.72793 0.73217 0.73334 0.73936 0.74470 0.74956 0.76017 0.77322 0.77768 0.77895 0.78802 0.79292 0.79531 0.79765 0.80018 0.80980 0.81061 0.81094 0.81726 0.82168 0.82213 0.82242 0.82448 0.82693 0.82831 0.83170 0.83282 0.83784 0.83841 0.84506 0.84565 0.86822 0.87349 0.90939 0.91651 0.92362 0.93396 0.94619 0.94698 0.95153 0.95916 0.96238 0.96428 0.98025 0.99214 0.99682 1.00043 1.00746 1.00816 1.01247 1.01709 1.03366 1.04023 1.05893 1.06194 1.06620 1.06847 1.08583 1.09308 1.09800 1.10570 1.12372 1.13995 1.14199 1.15066 1.16012 1.16180 1.17147 1.17351 1.17779 1.18418 1.18795 1.19261 1.19717 1.20563 1.20682 1.21251 1.21898 1.22327 1.22654 1.22741 1.23615 1.24280 1.24698 1.26097 1.26714 1.26930 1.27765 1.28690 1.29533 1.31107 1.31332 1.31741 1.32580 1.32851 1.32951 1.33121 1.33342 1.33662 1.34376 1.34937 1.35430 1.35818 1.36054 1.36163 1.37457 1.37939 1.38271 1.38665 1.39619 1.40274 1.40445 1.41600 1.42965 1.43164 1.43682 1.45016 1.45621 1.46083 1.48027 1.50074 1.51140 1.51547 1.51988 1.55213 1.56212 1.56331 1.57409 1.58275 1.59598 1.61192 1.64156 1.66370 1.66536 1.66773 1.71189 1.72028 1.74352 1.75282 1.76282 1.77145 1.77412 1.78245 1.78644 1.78950 1.79699 1.80338 1.80669 1.80965 1.81678 1.81799 1.82185 1.82850 1.83735 1.84659 1.85420 1.86552 1.86604 1.87584 1.88107 1.88703 1.88933 1.90004 1.90738 1.91497 1.91755 1.92614 1.92852 1.93164 1.94268 1.94675 1.95164 1.95261 1.96613 1.96816 1.96904 1.96920 2.01134 2.01611 2.02189 2.05070 2.05672 2.07629 2.07684 2.08350 2.09037 2.09396 2.11491 2.11796 2.14129 2.14205 2.14251 2.14651 2.16099 2.16645 2.17061 2.17404 2.18945 2.19966 2.20212 2.21945 2.24719 2.24756 2.27077 2.27971 2.28211 2.28824 2.29063 2.29643 2.30201 2.31462 2.32399 2.32467 2.32721 2.33746 2.36466 2.37502 2.39964 2.40406 2.40807 2.41079 2.41381 2.41430 2.41769 2.42189 2.42435 2.43069 2.43198 2.45186 2.45770 2.46831 2.48361 2.48706 2.48733 2.49730 2.50682 2.51032 2.51102 2.52467 2.52696 2.53321 2.55418 2.55594 2.55956 2.56154 2.56344 2.56903 2.57796 2.58090 2.58900 2.59970 2.62434 2.63081 2.65491 2.66068 2.66245 2.67568 2.67710 2.68527 2.69487 2.69817 2.70317 2.71457 2.71505 2.71818 2.72529 2.76458 2.76793 2.76905 2.77308 2.77488 2.77803 2.79364 2.79751 2.81229 2.81586 2.83787 2.84811 2.85791 2.86061 2.88451 2.89732 2.92715 2.93804 2.95224 2.96709 2.96872 2.99070 3.01087 3.03737 3.04489 3.05649 3.06057 3.08606 3.13226 3.13394 3.13740 3.15940 3.20148 3.20481 3.21365 3.24656 3.29311 3.30540 3.31288 3.33632 3.33723 3.34260 3.36469 3.37215 3.39051 3.39115 3.40808 3.41773 3.47271 3.58749 3.60204 3.63174 3.63308 3.63561 3.67785 3.77463 3.79021 3.79253 3.81286 3.92710 4.60090 4.60753 4.62218 4.63067 4.70204 4.70764 4.71827 43.17853 -18.93595 -14.22241 -14.18911 -14.18827 -14.18819 -14.18784 -10.10749 -10.10749 -10.09788 -10.09786 -10.09751 -10.09748 -10.09743 -10.09735 -10.09735 -10.09712 -10.08605 -10.07721 -10.07717 -10.07008 -10.06997 -10.06997 -10.06985 -10.06125 -10.06102 -10.06098 -10.06084 -10.06070 -10.06048 -10.06044 -10.06030 -2.74251 -1.71058 -1.70918 -1.70824 -0.93106 -0.92418 -0.92077 -0.92033 -0.91242 -0.89566 -0.77983 -0.77789 -0.75376 -0.75325 -0.73687 -0.73639 -0.73162 -0.73116 -0.72947 -0.70472 -0.68098 -0.62000 -0.61978 -0.60380 -0.60168 -0.56035 -0.54100 -0.53269 -0.53232 -0.53147 -0.51080 -0.50367 -0.49313 -0.48499 -0.48457 -0.47381 -0.45774 -0.45700 -0.45352 -0.43733 -0.40810 -0.40432 -0.39879 -0.39810 -0.39426 -0.38938 -0.38309 -0.38300 -0.38136 -0.37852 -0.37588 -0.37093 -0.37024 -0.36327 -0.35313 -0.35265 -0.35016 -0.33699 -0.33681 -0.33639 -0.33247 -0.32976 -0.32954 -0.30350 -0.30085 -0.28844 -0.28729 -0.28055 -0.27645 -0.26267 -0.25999 -0.25957 -0.25189 -0.24742 -0.23297 -0.22900 -0.22623 -0.21487 -0.18610 -0.18070 -0.10982 -0.10810 -0.08406 -0.07671 -0.06589 -0.05084 -0.05031 -0.04562 -0.01689 -0.01254 0.01247 0.01633 0.02035 0.02094 0.03199 0.04020 0.04035 0.05020 0.08733 0.09477 0.09756 0.09869 0.10666 0.10832 0.10919 0.11183 0.11711 0.12011 0.12651 0.13292 0.13904 0.13956 0.14499 0.14646 0.14935 0.15186 0.15288 0.15592 0.16238 0.16336 0.16564 0.17229 0.17234 0.17696 0.17754 0.17950 0.18719 0.19056 0.19168 0.19813 0.20027 0.20073 0.20200 0.20358 0.21628 0.21938 0.23036 0.23121 0.23855 0.24415 0.25023 0.25515 0.25642 0.25860 0.25905 0.26706 0.27124 0.28473 0.29192 0.29252 0.29405 0.29554 0.30424 0.30629 0.31636 0.31928 0.32071 0.32348 0.33305 0.34048 0.34779 0.35065 0.37247 0.37628 0.38036 0.39275 0.39971 0.41880 0.42561 0.43906 0.44864 0.45579 0.46994 0.47369 0.48416 0.49600 0.50409 0.51271 0.51351 0.51580 0.52050 0.52178 0.52586 0.52914 0.55283 0.55743 0.56836 0.57815 0.58033 0.58140 0.58724 0.58955 0.59236 0.59474 0.59667 0.60410 0.61340 0.61781 0.62476 0.62677 0.63751 0.63924 0.63985 0.64355 0.65046 0.65776 0.66492 0.67561 0.68339 0.69536 0.69670 0.71739 0.72880 0.73358 0.73420 0.74005 0.74589 0.75121 0.76034 0.77611 0.77808 0.77939 0.78944 0.79300 0.79657 0.79767 0.80016 0.81111 0.81113 0.81139 0.81704 0.82176 0.82191 0.82232 0.82460 0.82704 0.82853 0.83173 0.83293 0.83806 0.83903 0.84510 0.84564 0.86837 0.87341 0.91286 0.91727 0.92361 0.93481 0.94423 0.94784 0.95230 0.95909 0.96271 0.96430 0.98340 0.99224 0.99719 1.00226 1.00783 1.00976 1.01337 1.01732 1.03810 1.04069 1.05954 1.06235 1.06673 1.07021 1.08604 1.09299 1.09949 1.10583 1.12402 1.14119 1.14255 1.15164 1.16090 1.16221 1.17156 1.17330 1.17793 1.18444 1.18849 1.19288 1.19771 1.20517 1.20662 1.21343 1.21874 1.22343 1.22625 1.22741 1.23566 1.24296 1.24784 1.26049 1.26668 1.26950 1.27762 1.28722 1.29557 1.31174 1.31345 1.31746 1.32607 1.32890 1.32988 1.33154 1.33385 1.33710 1.34391 1.34847 1.35482 1.35843 1.36076 1.36374 1.37503 1.37953 1.38295 1.38670 1.39605 1.40266 1.40450 1.41544 1.42934 1.43115 1.43639 1.45001 1.45610 1.46068 1.48283 1.50064 1.51075 1.51589 1.51924 1.55200 1.56214 1.56308 1.57454 1.58218 1.59590 1.61255 1.64255 1.66292 1.66610 1.66840 1.71231 1.72322 1.74316 1.75370 1.76325 1.77159 1.77440 1.78260 1.78676 1.78966 1.79701 1.80330 1.80700 1.80973 1.81611 1.81757 1.82177 1.82848 1.83768 1.84653 1.85509 1.86502 1.86599 1.87602 1.88066 1.88660 1.88981 1.90036 1.90756 1.91528 1.91711 1.92682 1.92919 1.93228 1.94266 1.94707 1.95163 1.95368 1.96622 1.96767 1.96919 1.97152 2.01254 2.01808 2.02185 2.05012 2.05707 2.07700 2.07822 2.08626 2.09020 2.09409 2.11430 2.11923 2.14159 2.14246 2.14327 2.14743 2.16263 2.16696 2.17112 2.17365 2.19039 2.20313 2.20512 2.22130 2.24758 2.24798 2.27097 2.27983 2.28241 2.28875 2.29090 2.29711 2.30229 2.31487 2.32455 2.32491 2.32749 2.33795 2.36446 2.37485 2.39986 2.40530 2.40897 2.41213 2.41398 2.41441 2.41860 2.42245 2.42454 2.43088 2.43205 2.45374 2.45762 2.46849 2.48419 2.48725 2.48753 2.49888 2.50728 2.51113 2.51163 2.52425 2.52713 2.53349 2.55455 2.55647 2.55999 2.56298 2.56398 2.56935 2.57815 2.58140 2.58857 2.60088 2.62468 2.63098 2.65518 2.66122 2.66300 2.67602 2.67716 2.68552 2.69514 2.69866 2.70363 2.71457 2.71541 2.71846 2.72513 2.76490 2.76833 2.76940 2.77350 2.77525 2.77835 2.79383 2.79923 2.81310 2.81881 2.83864 2.84827 2.85842 2.86116 2.88471 2.89817 2.92815 2.93869 2.95156 2.96643 2.96800 2.98981 3.01121 3.03784 3.04387 3.05678 3.06087 3.08534 3.13267 3.13439 3.13734 3.15783 3.20169 3.20493 3.21373 3.24613 3.29297 3.30576 3.31229 3.33583 3.33685 3.34245 3.36391 3.37257 3.39041 3.39087 3.40806 3.41713 3.47100 3.58641 3.60287 3.63264 3.63388 3.63631 3.67986 3.77319 3.78872 3.79113 3.81148 3.92627 4.75678 4.76724 4.77010 4.78015 4.78988 4.79904 4.80636 42.80889 4-A. 1.5644 0.4211 10.3964 10.5218 -146.5134 -158.8361 -185.4903 0.9905 -4.7698 -1.6919 17.0999 4.7772 -21.8770 0.9905 -4.7698 -1.6919 1.9580 1.4204 169.5044 0.6956 0.6086 -7.4918 13.4823 2.0338 -22.4141 -1.4900 -4487.1409 -4276.7024 -2301.9222 9.8467 -2.2925 -4.1139 8.7879 -49.9448 -28.6580 -1537.6424 -1352.4491 -1452.9234 -0.9849 0.4700 7.1141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-N253 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_41a_3_OH/Cr_41a_3_OH.com auto generated 0 4 Version=ES64L-G09RevE.01 State=4-A HF=-1398.9066424 S2=3.769999 S2-1=0. S2A=3.750164 RMSD=4.750e-09 Dipole=-0.6154998,-0.1656688,4.0902403 Quadrupole=12.7133388,3.5516991,-16.2650379,0.7364285,3.5462611,1.257921 PG=C01 [X(C25H18Cr1N5O1)] 0 -0.002484 -0.007117 -0.595185 0 3.566613 -2.420834 -0.608504 0 2.63008 -3.412078 -0.514991 0 1.337065 -2.768205 -0.479991 0 0.109518 -3.434948 -0.428825 0 -1.156992 -2.844665 -0.465364 0 -2.407053 -3.567356 -0.472301 0 -3.406418 -2.63757 -0.552789 0 -2.773322 -1.340128 -0.58357 0 -1.405374 -1.491586 -0.528542 0 -3.447231 -0.115788 -0.630622 0 -2.854292 1.150142 -0.599647 0 -3.568687 2.405719 -0.600134 0 -2.63003 3.397859 -0.534636 0 -1.337106 2.753882 -0.505829 0 -1.500419 1.387568 -0.536682 0 -0.108828 3.421288 -0.483667 0 1.157426 2.830844 -0.529903 0 2.407332 3.553749 -0.560676 0 3.405516 2.622345 -0.638708 0 2.77112 1.32478 -0.64457 0 1.40468 1.47755 -0.578319 0 3.444101 0.099399 -0.679161 0 2.851339 -1.165549 -0.620172 0 1.498525 -1.402825 -0.536905 0 4.643382 -2.515929 -0.662456 0 2.785478 -4.482598 -0.48033 0 0.142521 -4.518941 -0.383519 0 -2.494042 -4.645155 -0.426998 0 -4.475783 -2.801064 -0.583122 0 -4.5311 -0.151842 -0.672588 0 -4.645761 2.500924 -0.64197 0 -2.784508 4.468719 -0.515769 0 -0.142007 4.505813 -0.454162 0 2.495206 4.631943 -0.531147 0 4.474487 2.78499 -0.682534 0 4.527474 0.134067 -0.733391 0 0.0209 0.016879 1.586524 0 -1.13239 0.017519 2.287727 0 -1.165928 0.043043 3.679541 0 0.039162 0.068751 4.384162 0 1.234782 0.066937 3.663319 0 1.183353 0.04038 2.271963 0 -2.047625 -0.001767 1.707541 0 -2.121488 0.043393 4.192082 0 0.046237 0.090057 5.469102 0 2.196716 0.085818 4.162909 0 2.091149 0.03796 1.680183 0 -0.026458 -0.017127 -2.516091 0 -0.912009 -0.308753 -2.789116