Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 126 C1[X(C21H15FeN3O4)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 414.0873999999998 0 5 AuxInfo=1/0/N:22,23,21,24,19,18,26,20,25,17;7,6,8,5,9,3,10,13,2,4,11,12;37,36,38,35,39,34;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6.2;/rA:44FeO1C3O1C3C3C3C3C3C3OO1NHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;;s34;s35;s36;s37;s34s38;s35;s36;s37;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423415/Gau-76259.inp" -scrdir="/localscratch/423415/" chk=Fe_3a1_29_VAC_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/Fe_3a1_29_VAC/Fe_3a1_29_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 56 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 1 1 1 1 1 55.9349393 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 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 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 (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= 15051 NPrTT= 84000 LenC2= 11753 LenP2D= 37440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 524 RedAO= T EigKep= 3.58D-04 NBF= 524 NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524 (5D, 7F) 14 15 16 27 28 29 30 31 32 33 40 41 42 43 44 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 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 34 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 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 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 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 409 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.0873999999998 AuxInfo=1/0/N:22,23,21,24,19,18,26,20,25,17;7,6,8,5,9,3,10,13,2,4,11,12;37,36,38,35,39,34;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6.2;/rA:44FeO1C3O1C3C3C3C3C3C3OO1NHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;;s34;s35;s36;s37;s34s38;s35;s36;s37;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.276261 0.000000 3.047786 1.256729 0.000000 2.225668 2.260337 1.287627 0.000000 3.033550 2.393677 1.512067 2.368137 0.000000 4.364381 2.933339 2.582624 3.678966 1.396643 0.000000 4.889974 4.322939 3.831639 4.763463 2.400770 1.398090 0.000000 4.354115 5.065955 4.262093 4.876293 2.756283 2.418361 1.398069 0.000000 3.018842 4.709794 3.656746 3.935284 2.332924 2.754470 2.399548 1.396383 0.000000 3.012937 5.920308 4.748062 4.662325 3.653980 4.259002 3.830360 2.582546 1.511058 0.000000 2.176697 5.901654 4.654675 4.221372 3.925390 4.867240 4.757959 3.676443 2.364550 1.288204 0.000000 4.236754 7.052611 5.922760 5.909738 4.711187 5.069141 4.329249 2.940168 2.396231 1.256198 2.259586 0.000000 2.130527 3.535554 2.388297 2.598608 1.340891 2.386103 2.759504 2.387285 1.341413 2.385542 2.589643 3.535261 0.000000 5.185523 2.687088 2.828528 4.081911 2.155784 1.083749 2.169731 3.410363 3.837756 5.340293 5.904277 6.145154 3.360971 0.000000 5.974845 5.028682 4.730668 5.755429 3.390034 2.157376 1.084877 2.157386 3.389080 4.730260 5.751025 5.037005 3.844380 2.507216 0.000000 5.169387 6.141857 5.343463 5.913761 3.839624 3.410854 2.170451 1.083826 2.155756 2.829650 4.082033 2.696457 3.362090 4.324274 2.508331 0.000000 2.239980 4.880073 3.845489 3.123662 3.936214 5.107645 5.618340 5.143505 3.979951 3.934810 3.197834 4.996172 3.270468 5.832427 6.628470 5.887897 0.000000 3.190409 5.579675 4.584274 4.166280 4.304707 5.214504 5.454047 4.870485 3.895191 3.766272 3.329636 4.601032 3.582132 5.990534 6.368808 5.447685 1.371512 0.000000 4.501563 6.439872 5.598858 5.225128 5.414239 6.195944 6.426031 5.932079 5.119788 5.005052 4.629353 5.690910 4.852657 6.864889 7.241043 6.434198 2.410608 1.374074 0.000000 5.063876 6.695566 5.988357 5.470155 6.142558 7.023454 7.465683 7.107810 6.234212 6.179391 5.629194 6.969186 5.731754 7.569285 8.300187 7.708318 2.824145 2.417619 1.420129 0.000000 6.482456 7.834537 7.243620 6.781268 7.421714 8.203695 8.620558 8.310498 7.534199 7.478107 6.976914 8.177951 7.083988 8.675602 9.378607 8.855066 4.243217 3.739587 2.502643 1.419764 0.000000 7.231963 8.344025 7.865778 7.314922 8.268833 9.115981 9.675241 9.447531 8.619228 8.598881 7.989922 9.377404 8.022963 9.502149 10.452853 10.064124 5.050121 4.840955 3.746978 2.424685 1.380553 0.000000 6.842397 7.864037 7.432136 6.743221 8.064996 9.041905 9.761851 9.586813 8.649828 8.668617 7.926000 9.577445 7.873430 9.388117 10.608625 10.309046 4.839469 5.024533 4.238750 2.820255 2.437060 1.419750 0.000000 5.567854 6.767380 6.258161 5.466990 6.953245 8.032088 8.806271 8.615300 7.596057 7.628886 6.821765 8.619849 6.733566 8.418578 9.714557 9.392655 3.711796 4.185062 3.744589 2.469562 2.828207 2.428773 1.378984 0.000000 4.482577 6.080583 5.399742 4.668953 5.862118 6.925981 7.578537 7.293300 6.276160 6.275967 5.535784 7.237713 5.517662 7.424303 8.497425 8.028098 2.417636 2.764278 2.437436 1.431713 2.456468 2.803010 2.422036 1.420893 0.000000 3.112592 5.149521 4.312483 3.434588 4.795033 5.996115 6.689154 6.363500 5.231012 5.242467 4.418408 6.312441 4.364846 6.567991 7.681794 7.158832 1.329532 2.322120 2.751573 2.441420 3.737118 4.218689 3.729822 2.482186 1.416337 0.000000 3.172499 5.704725 4.642891 4.395873 4.016401 4.784779 4.776214 4.014643 3.095771 2.869470 2.702591 3.594632 3.124672 5.671982 5.666473 4.477692 2.084143 1.083726 2.149300 3.413646 4.644419 5.830974 6.094487 5.267068 3.846688 3.276109 0.000000 5.320148 7.159694 6.344109 6.110460 5.966042 6.563218 6.601729 6.060974 5.427753 5.271780 5.094471 5.751418 5.394039 7.241287 7.310264 6.410513 3.384638 2.135266 1.085260 2.177695 2.761305 4.131243 4.906344 4.638343 3.430859 3.836099 2.484122 0.000000 7.106168 8.462296 7.862890 7.510812 7.868459 8.521486 8.792929 8.445501 7.787660 7.699940 7.330831 8.262521 7.502396 9.011069 9.473106 8.881876 4.886103 4.107934 2.744386 2.167221 1.085863 2.150425 3.426510 3.914071 3.438695 4.605428 4.842117 2.557216 0.000000 8.309022 9.301076 8.876786 8.367626 9.265978 10.052802 10.584078 10.374754 9.601050 9.576014 9.001659 10.301676 9.046010 10.404518 11.315732 10.954640 6.114329 5.819311 4.635894 3.410492 2.138956 1.085800 2.167843 3.402463 3.888689 5.304472 6.766429 4.844604 2.477797 0.000000 7.708672 8.536607 8.195439 7.478937 8.944337 9.933175 10.720306 10.593915 9.647150 9.683525 8.900531 10.616860 8.811330 10.219966 11.564532 11.344037 5.807163 6.083860 5.324152 3.905461 3.409901 2.169800 1.085405 2.141053 3.410745 4.618279 7.159441 5.975615 4.310939 2.483013 0.000000 5.558536 6.629817 6.179762 5.277366 7.062213 8.218551 9.103541 8.959945 7.883504 7.947446 7.058135 9.012373 6.898525 8.560945 10.045224 9.800548 4.040367 4.800098 4.604075 3.448288 3.914318 3.421989 2.151457 1.086152 2.168197 2.713024 5.853273 5.571615 5.000177 4.308613 2.485556 0.000000 3.074810 4.958195 4.185151 3.108572 4.937369 6.230971 7.062454 6.807812 5.623721 5.678658 4.756771 6.822060 4.598309 6.738640 8.083303 7.671238 2.062620 3.295271 3.837923 3.432357 4.622057 4.870873 4.093282 2.722761 2.171645 1.086810 4.142061 4.921989 5.564771 5.939416 4.803413 2.500429 0.000000 2.235143 5.141052 4.067436 3.399138 4.016521 5.160813 5.580911 5.021386 3.842687 3.702704 3.021366 4.696057 3.244054 5.936899 6.590119 5.718420 4.443661 5.346824 6.682722 7.255055 8.668416 9.359092 8.848886 7.517704 6.576867 5.171693 5.134419 7.444993 9.302370 10.441103 9.629905 7.311186 4.846374 0.000000 3.157641 6.488122 5.397969 4.668190 5.253179 6.342421 6.581997 5.824164 4.638792 4.087233 3.295969 4.838853 4.319869 7.177976 7.562778 6.343426 5.176585 5.997386 7.302946 7.897389 9.285315 9.981670 9.487979 8.181770 7.256898 5.897896 5.736576 8.019411 9.892309 11.048972 10.258365 7.976059 5.589229 1.349222 0.000000 4.488081 7.380746 6.391335 5.763473 6.228797 7.187712 7.366171 6.644560 5.617752 5.102839 4.500068 5.672186 5.401591 7.970131 8.264519 7.076648 6.561528 7.368214 8.682969 9.289970 10.676986 11.358858 10.829406 9.510756 8.628373 7.261857 7.051431 9.374746 11.281659 12.426212 11.568284 9.244802 6.890649 2.404715 1.392874 0.000000 5.025763 7.098889 6.274910 5.829108 6.165240 6.987993 7.241111 6.731756 5.884691 5.693202 5.294798 6.301353 5.590318 7.641422 8.058706 7.217798 7.231186 8.082797 9.431206 10.033614 11.442908 12.108075 11.531358 10.180130 9.323258 7.916711 7.751642 10.138916 12.069060 13.189563 12.250586 9.858431 7.479581 2.793885 2.401735 1.396869 0.000000 4.471574 5.835161 5.119926 4.822661 5.101438 5.885785 6.302007 6.016230 5.247018 5.404479 5.112254 6.180531 4.765951 6.435756 7.111856 6.647413 6.700670 7.590227 8.938738 9.514864 10.928065 11.579693 10.989873 9.631520 8.781062 7.366272 7.295863 9.671809 11.571399 12.664933 11.707922 9.304890 6.915128 2.405717 2.741949 2.404616 1.396470 0.000000 3.134651 4.733274 3.876564 3.491541 3.908682 4.879711 5.412180 5.122706 4.198526 4.444403 4.065746 5.404854 3.525021 5.496256 6.332363 5.877774 5.345635 6.258460 7.594558 8.151567 9.562960 10.223687 9.664646 8.317269 7.431637 6.021650 6.023702 8.352447 10.209967 11.307597 10.410476 8.043653 5.618644 1.349639 2.318029 2.740238 2.400320 1.392535 0.000000 3.140544 6.991294 5.828190 4.994355 5.649260 6.788031 6.958618 6.064410 4.790199 3.956730 2.958071 4.636779 4.564472 7.687539 7.965235 6.515969 4.831034 5.572955 6.810152 7.398217 8.745820 9.453540 9.015230 7.761439 6.822935 5.544239 5.344134 7.500929 9.325671 10.498165 9.799092 7.621653 5.327464 2.071244 1.084921 2.164501 3.397291 3.826138 3.281657 0.000000 5.298442 8.435330 7.417270 6.741672 7.214360 8.164549 8.252467 7.426498 6.399742 5.688530 5.052646 6.096232 6.301105 8.984227 9.135109 7.754311 7.240917 7.990262 9.265623 9.877139 11.233530 11.914239 11.403248 10.114783 9.248437 7.928278 7.658356 9.921986 11.815212 12.963446 12.131455 9.858074 7.579314 3.373553 2.148447 1.084294 2.168991 3.400117 3.823795 2.494214 0.000000 6.110447 7.994776 7.242514 6.848579 7.121297 7.852085 8.055860 7.570822 6.822156 6.623622 6.291136 7.124203 6.595875 8.460730 8.802871 7.988645 8.315038 9.154631 10.504966 11.114932 12.522918 13.181156 12.586813 11.231996 10.397095 8.991318 8.797013 11.198067 13.146660 14.262104 13.288147 10.881222 8.530498 3.879088 3.392678 2.161360 1.085205 2.161111 3.391555 4.308806 2.513720 0.000000 5.272543 5.869689 5.358769 5.249005 5.393541 6.005911 6.477580 6.391144 5.805814 6.167615 6.007391 6.926214 5.299322 6.402819 7.182927 7.037736 7.465453 8.354236 9.691675 10.253599 11.658273 12.289370 11.675079 10.317371 9.502327 8.098739 8.058089 10.420511 12.307285 13.371178 12.369138 9.958595 7.618688 3.374416 3.825547 3.400617 2.169304 1.084369 2.148249 4.909141 4.319493 2.514481 0.000000 3.097739 3.703986 2.961762 2.792306 3.149120 4.094787 4.833917 4.802091 3.998877 4.591843 4.342336 5.642579 3.113613 4.587169 5.737297 5.682334 5.147741 6.062322 7.356055 7.873559 9.263076 9.903100 9.342928 8.013131 7.149445 5.775461 5.879670 8.122393 9.916572 10.977373 10.080158 7.746254 5.381163 2.071052 3.281294 3.824610 3.396187 2.164212 1.085132 4.137480 4.907575 4.308101 2.493839 0.000000 C21H15FeN3O4(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 0 0 0 0 0 0 0 0 414.0873999999998 AuxInfo=1/0/N:22,23,21,24,19,18,26,20,25,17;7,6,8,5,9,3,10,13,2,4,11,12;37,36,38,35,39,34;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6.2;/rA:44FeO1C3O1C3C3C3C3C3C3OO1NHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;;s34;s35;s36;s37;s34s38;s35;s36;s37;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2398119 0.0990966 0.0930207 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= 537 537 540 540 540 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1398.01628592791 -1397.97707168019 0.039214247721 -1398.03831944858 -0.061247768385 -1398.04049751635 -0.002178067766 -1398.04128770081 -0.000790184469 -1398.04144623330 -0.000158532490 -1398.04146188334 -0.000015650034 -1398.04146391423 -0.000002030887 -1398.04146478493 -0.000000870703 -1398.04146527877 -0.000000493846 -1398.04146572665 -0.000000447872 -1398.04146626600 -0.000000539352 -1398.04146695883 -0.000000692835 -1398.04146748789 -0.000000529060 -1398.04146764816 -0.000000160269 -1398.04146770728 -0.000000059119 -1398.04146774053 -0.000000033247 -1398.04146775645 -0.000000015920 -1398.04146776416 -0.000000007707 -1398.04146776913 -0.000000004977 -1398.04146777275 -0.000000003616 -1398.04146777473 -0.000000001981 -1398.04146777604 -0.000000001314 -1398.04146777626 -0.000000000217 -1398.04146777630 -0.000000000040 -1398.04146777636 -0.000000000056 -1398.04146777638 -0.000000000025 -1398.04146777642 -0.000000000037 -1398.04146777651 -0.000000000091 -1398.04146777651 0.000000000002 -1398.04146777655 -0.000000000037 -1398.04146777652 0.000000000025 -1398.04146777655 -0.000000000028 -1398.04146777653 0.000000000018 -1398.04146778 34 6.0125 1.336667975030e+03 -8.902725608674e+03 3.345580610287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 963096 IEndB= 963096 NGot= 13421772800 MDV= 13421124735 LenX= 13421124735 LenY= 13420813929 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. 6.0125 alpha 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O V V V V V -0.254258 -0.247140 -0.240266 -0.236921 -0.232333 -0.230034 -0.227790 -0.204099 -0.200036 -0.089122 -0.073340 -0.062619 -0.058909 -0.055375 1.490578 3.809140 1.436376 2.752952 2.443487 3.116447 2.655307 2.405096 2.992565 1.478216 1.602336 1.768389 1.469494 1.576069 beta 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O V V V V V V V V V -0.232671 -0.229971 -0.211390 -0.202255 -0.200023 -0.092611 -0.081008 -0.076256 -0.067595 -0.065981 -0.060637 -0.057872 -0.052937 -0.050474 2.347080 2.242912 2.468303 2.397071 6.007611 2.339404 3.315233 5.598959 3.230204 5.489928 1.865838 2.007545 2.185977 1.573678 1.336667975030D+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 Fe 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 H H H H H 57 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 1 1 1 1 1 0.00002 0.00345 -0.00090 0.05055 -0.00278 0.00217 -0.00102 0.00202 -0.00305 -0.00061 0.05776 0.00365 0.10009 0.00046 0.00014 0.00045 0.03655 -0.00112 0.00035 -0.00009 0.00008 -0.00005 0.00012 0.00009 0.00228 0.00245 0.00023 0.00008 -0.00000 0.00000 0.00002 0.00001 0.00070 0.03416 0.00212 0.00205 -0.00029 0.00060 -0.00084 0.00056 0.00010 0.00004 0.00008 0.00029 0.00072 -0.52281 -0.25357 -7.66129 -0.78076 0.60936 -0.28574 0.56794 -0.85827 -0.17115 -8.75422 -0.55317 8.08509 0.51942 0.16045 0.50629 2.95250 -0.31372 0.09868 -0.02541 0.02252 -0.01473 0.03331 0.02506 0.64054 0.68971 0.25331 0.08588 -0.00288 0.00484 0.02036 0.00761 0.78008 2.75906 0.59460 0.57755 -0.08162 0.16856 -0.23715 0.63054 0.11003 0.04869 0.08522 0.32947 0.00026 -0.18655 -0.09048 -2.73374 -0.27859 0.21743 -0.10196 0.20265 -0.30625 -0.06107 -3.12372 -0.19739 2.88496 0.18534 0.05725 0.18066 1.05353 -0.11194 0.03521 -0.00907 0.00803 -0.00525 0.01189 0.00894 0.22856 0.24610 0.09039 0.03064 -0.00103 0.00173 0.00726 0.00271 0.27835 0.98450 0.21217 0.20609 -0.02913 0.06015 -0.08462 0.22499 0.03926 0.01737 0.03041 0.11756 0.00024 -0.17439 -0.08458 -2.55553 -0.26043 0.20326 -0.09531 0.18944 -0.28629 -0.05709 -2.92009 -0.18452 2.69690 0.17326 0.05352 0.16888 0.98485 -0.10465 0.03292 -0.00847 0.00751 -0.00491 0.01111 0.00836 0.21366 0.23006 0.08450 0.02865 -0.00096 0.00161 0.00679 0.00254 0.26021 0.92032 0.19834 0.19265 -0.02723 0.05623 -0.07910 0.21032 0.03670 0.01624 0.02842 0.10990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.901121 -0.008980 -0.027450 -0.132687 -0.033411 -0.003565 -0.013644 -0.002483 -0.028634 -0.022299 -0.138681 -0.006640 -0.071216 -0.004126 -0.002297 -0.003118 0.120499 0.017194 0.008734 0.008629 0.003950 0.003255 0.003541 0.006308 0.015354 0.037291 0.001417 0.003653 0.002729 0.002028 0.002335 0.004946 0.025106 0.101377 0.017963 0.008862 0.008198 0.010722 0.031226 0.000098 0.003282 0.004161 0.006163 0.018525 -1.399973 0.021386 0.009409 -0.186486 0.024580 0.010979 0.012976 0.012195 0.029102 0.015260 -0.187562 0.025520 0.194049 0.004810 0.004244 0.005749 -0.059892 -0.004174 -0.004082 -0.004284 -0.001964 -0.001729 -0.001789 -0.002866 -0.007812 -0.019484 0.002025 -0.001470 -0.001305 -0.001016 -0.001177 -0.002451 -0.012449 -0.037704 -0.006210 -0.002139 -0.003841 -0.005172 -0.016988 0.002460 -0.000657 -0.001700 -0.003830 -0.018485 2.301094 -0.012406 0.018041 0.319173 0.008832 -0.007414 0.000668 -0.009712 -0.000468 0.007040 0.326243 -0.018880 -0.122834 -0.000685 -0.001947 -0.002631 -0.060607 -0.013020 -0.004652 -0.004345 -0.001985 -0.001526 -0.001752 -0.003442 -0.007541 -0.017808 -0.003442 -0.002183 -0.001423 -0.001012 -0.001157 -0.002495 -0.012657 -0.063673 -0.011753 -0.006723 -0.004357 -0.005550 -0.014238 -0.002559 -0.002625 -0.002460 -0.002333 -0.000040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.081168 0.006292 0.007481 -0.021363 0.015046 0.003564 0.009012 0.005643 0.024295 0.020011 -0.001693 0.020041 0.085397 0.001994 0.002156 0.003906 -0.032259 -0.019422 -0.005885 -0.002445 -0.001088 -0.000225 0.000538 0.002046 0.000276 0.005810 -0.019173 -0.004240 -0.001196 -0.000150 0.000653 0.002853 0.017786 -0.060696 -0.023604 -0.008894 -0.005263 -0.004184 -0.004472 -0.020000 -0.004953 -0.002380 -0.001224 0.002287 -0.665991 0.006184 -0.000024 -0.066673 0.000395 0.002984 -0.002439 -0.000371 -0.011509 -0.013954 -0.090159 -0.002859 0.014770 0.001040 0.000038 -0.001521 0.021785 0.013908 0.005038 0.001570 0.000702 0.000002 -0.000667 -0.001774 -0.000243 -0.007864 0.015946 0.003499 0.000936 0.000052 -0.000682 -0.002764 -0.016986 0.000312 -0.013349 -0.003040 0.000789 0.004525 0.016827 -0.016727 -0.003058 0.000114 0.004000 0.026451 -0.071375 0.018995 0.028351 0.025173 0.026973 0.007545 0.002304 -0.003872 -0.017182 -0.024472 -0.087777 -0.012026 0.031764 0.005497 0.000699 -0.003756 0.000773 -0.009437 -0.001758 -0.000669 0.000023 -0.000252 0.000036 -0.000684 0.000169 -0.002830 -0.016622 -0.002031 -0.000268 -0.000016 -0.000120 -0.000961 -0.007189 -0.004569 0.010352 0.001057 0.001042 -0.001462 0.001345 0.017888 0.002110 0.000035 -0.000459 0.001957 0.2266 0.9722 0.0592 0.9542 -0.2338 0.1868 -0.1954 -0.0141 0.9806 -1.4232 -1.0116 2.4348 -24.64 -17.514 42.154 -8.792 -6.249 15.042 -8.219 -5.842 14.061 1 Fe 57 -0.2584 -0.3575 0.8975 0.945 -0.2864 0.158 0.2006 0.8889 0.4118 -0.0218 -0.0099 0.0316 1.574 0.713 -2.287 0.562 0.254 -0.816 0.525 0.238 -0.763 2 O 17 0.933 -0.3095 0.1834 0.353 0.689 -0.633 0.0696 0.6553 0.7521 -0.0299 -0.0128 0.0427 -4.017 -1.718 5.735 -1.433 -0.613 2.047 -1.34 -0.573 1.913 3 C 13 0.3253 0.9456 -0.0041 0.9345 -0.3208 0.1545 -0.1448 0.0541 0.988 -0.1939 -0.1364 0.3303 14.034 9.868 -23.902 5.008 3.521 -8.529 4.681 3.292 -7.973 4 O 17 0.9413 -0.2959 0.1622 -0.3004 -0.5155 0.8025 0.1538 0.8042 0.5742 -0.0381 -0.0086 0.0467 -5.109 -1.16 6.269 -1.823 -0.414 2.237 -1.704 -0.387 2.091 5 C 13 -0.2517 -0.2829 0.9255 0.9393 -0.3018 0.1632 0.2332 0.9104 0.3417 -0.0105 -0.0042 0.0147 -1.413 -0.562 1.976 -0.504 -0.201 0.705 -0.471 -0.188 0.659 6 C 13 0.94 -0.2964 0.1692 -0.1907 -0.0453 0.9806 0.2829 0.954 0.0991 -0.0169 0.001 0.0159 -2.271 0.139 2.132 -0.81 0.05 0.761 -0.758 0.046 0.711 7 C 13 -0.0889 0.1895 0.9778 0.9462 -0.2907 0.1424 0.3113 0.9378 -0.1535 -0.0104 -0.0043 0.0147 -1.399 -0.573 1.973 -0.499 -0.205 0.704 -0.467 -0.191 0.658 8 C 13 0.9416 -0.3015 0.1498 -0.0091 0.4219 0.9066 0.3365 0.8551 -0.3945 -0.0382 -0.0083 0.0466 -5.132 -1.12 6.252 -1.831 -0.4 2.231 -1.712 -0.374 2.085 9 C 13 0.9339 -0.3347 0.126 0.1083 0.6005 0.7923 0.3409 0.7262 -0.597 -0.0314 -0.0134 0.0448 -4.208 -1.8 6.008 -1.501 -0.642 2.144 -1.403 -0.601 2.004 10 C 13 0.2904 0.9351 0.203 0.9405 -0.3181 0.1195 -0.1763 -0.1562 0.9719 -0.2071 -0.1496 0.3567 14.989 10.823 -25.811 5.348 3.862 -9.21 5.0 3.61 -8.61 11 O 17 -0.2603 0.3353 0.9054 0.8724 -0.3202 0.3694 0.4138 0.886 -0.2092 -0.0225 -0.0152 0.0377 1.629 1.1 -2.729 0.581 0.393 -0.974 0.543 0.367 -0.91 12 O 17 -0.1866 -0.0474 0.9813 0.941 -0.2956 0.1647 0.2823 0.9541 0.0998 -0.1272 -0.0955 0.2226 -4.905 -3.682 8.587 -1.75 -1.314 3.064 -1.636 -1.228 2.864 13 N 14 0.9356 -0.3039 0.1794 -0.3073 -0.4515 0.8377 0.1736 0.8389 0.5159 -0.0046 -0.004 0.0086 -2.44 -2.15 4.59 -0.871 -0.767 1.638 -0.814 -0.717 1.531 14 H 1 0.94 -0.2971 0.168 -0.1894 -0.0445 0.9809 0.2839 0.9538 0.0981 -0.003 -0.002 0.005 -1.585 -1.06 2.645 -0.566 -0.378 0.944 -0.529 -0.354 0.882 15 H 1 0.9414 -0.2971 0.1597 -0.0403 0.371 0.9277 0.3349 0.8798 -0.3373 -0.0046 -0.0041 0.0087 -2.459 -2.17 4.629 -0.877 -0.774 1.652 -0.82 -0.724 1.544 16 H 1 0.2009 0.7731 -0.6016 0.0139 0.6118 0.7909 0.9795 -0.1673 0.1122 -0.0689 -0.0596 0.1285 -2.656 -2.3 4.956 -0.948 -0.821 1.768 -0.886 -0.767 1.653 17 N 14 -0.1378 0.3928 0.9092 0.5724 0.7808 -0.2505 0.8083 -0.4859 0.3324 -0.0192 -0.0154 0.0346 -2.577 -2.065 4.642 -0.92 -0.737 1.656 -0.86 -0.689 1.548 18 C 13 0.4527 0.6612 -0.5982 0.0113 0.6666 0.7453 0.8916 -0.3441 0.2943 -0.0065 -0.0061 0.0127 -0.875 -0.825 1.7 -0.312 -0.294 0.607 -0.292 -0.275 0.567 19 C 13 0.0705 0.787 0.6129 -0.207 -0.5895 0.7808 0.9758 -0.1819 0.1214 -0.005 -0.0043 0.0093 -0.674 -0.571 1.245 -0.241 -0.204 0.444 -0.225 -0.191 0.415 20 C 13 0.2036 0.7875 -0.5817 0.0133 0.5919 0.8059 0.979 -0.1719 0.1101 -0.0023 -0.002 0.0042 -0.304 -0.263 0.566 -0.108 -0.094 0.202 -0.101 -0.088 0.189 21 C 13 0.0361 0.8328 0.5523 -0.0272 -0.5517 0.8336 0.999 -0.0451 0.0027 -0.0019 -0.0014 0.0033 -0.256 -0.182 0.438 -0.091 -0.065 0.156 -0.085 -0.061 0.146 22 C 13 -0.1532 0.7131 -0.6841 0.0201 0.6944 0.7193 0.988 0.0965 -0.1207 -0.0019 -0.0017 0.0037 -0.26 -0.233 0.493 -0.093 -0.083 0.176 -0.087 -0.078 0.164 23 C 13 0.0629 0.4555 0.888 -0.2666 0.8651 -0.4248 0.9618 0.21 -0.1758 -0.0039 -0.0032 0.0071 -0.526 -0.424 0.95 -0.188 -0.151 0.339 -0.175 -0.141 0.317 24 C 13 -0.0152 0.9002 -0.4352 0.0043 0.4353 0.9003 0.9999 0.0118 -0.0105 -0.0079 -0.0075 0.0154 -1.06 -1.001 2.061 -0.378 -0.357 0.735 -0.354 -0.334 0.688 25 C 13 0.0012 0.8001 0.5999 0.1759 -0.5907 0.7875 0.9844 0.1046 -0.1414 -0.0216 -0.0174 0.039 -2.898 -2.34 5.239 -1.034 -0.835 1.869 -0.967 -0.781 1.747 26 C 13 0.3438 0.7786 0.525 0.7234 0.1369 -0.6767 -0.5987 0.6125 -0.5162 -0.0177 -0.0171 0.0348 -9.417 -9.138 18.555 -3.36 -3.261 6.621 -3.141 -3.048 6.189 27 H 1 0.1891 0.8031 0.5651 -0.562 -0.3834 0.7329 0.8052 -0.4562 0.3788 -0.0039 -0.0038 0.0077 -2.08 -2.029 4.109 -0.742 -0.724 1.466 -0.694 -0.677 1.37 28 H 1 0.105 0.8217 0.5602 -0.3126 -0.5075 0.8029 0.9441 -0.2594 0.2036 -0.0016 -0.0016 0.0033 -0.876 -0.863 1.739 -0.312 -0.308 0.621 -0.292 -0.288 0.58 29 H 1 0.0312 0.8273 0.5609 -0.0419 -0.5596 0.8277 0.9986 -0.0493 0.0172 -0.001 -0.001 0.002 -0.551 -0.536 1.086 -0.197 -0.191 0.388 -0.184 -0.179 0.362 30 H 1 -0.2215 0.9321 -0.2867 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-0.489 1.367 -0.313 -0.175 0.488 -0.293 -0.163 0.456 37 C 13 -0.1176 0.4575 0.8814 0.3221 0.8572 -0.4019 0.9394 -0.2366 0.2482 -0.0069 -0.0061 0.013 -0.928 -0.813 1.741 -0.331 -0.29 0.621 -0.309 -0.271 0.581 38 C 13 -0.298 -0.5336 0.7915 -0.109 0.8428 0.5271 0.9483 -0.0708 0.3093 -0.0215 -0.0156 0.037 -2.882 -2.089 4.971 -1.029 -0.745 1.774 -0.961 -0.697 1.658 39 C 13 0.6911 0.7183 -0.0796 0.4299 -0.3201 0.8442 -0.581 0.6177 0.53 -0.0188 -0.0179 0.0366 -10.011 -9.529 19.54 -3.572 -3.4 6.972 -3.339 -3.178 6.518 40 H 1 0.4655 0.8464 -0.2587 0.4178 0.0475 0.9073 0.7803 -0.5304 -0.3315 -0.004 -0.0039 0.0079 -2.148 -2.093 4.241 -0.766 -0.747 1.513 -0.716 -0.698 1.415 41 H 1 0.2964 0.8167 -0.4951 0.1551 0.4704 0.8687 0.9424 -0.3343 0.0128 -0.0026 -0.0024 0.005 -1.379 -1.292 2.671 -0.492 -0.461 0.953 -0.46 -0.431 0.891 42 H 1 0.2252 0.9314 -0.2861 -0.3094 0.3468 0.8854 0.9239 -0.1108 0.3663 -0.004 -0.0039 0.0079 -2.126 -2.087 4.213 -0.759 -0.745 1.503 -0.709 -0.696 1.405 43 H 1 PT6998.200S 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2.45577 2.45967 2.46009 2.47041 2.47392 2.49319 2.50411 2.51258 2.52317 2.52763 2.53049 2.53872 2.56028 2.56737 2.57595 2.57780 2.58374 2.59511 2.59780 2.60607 2.61155 2.62218 2.64272 2.64900 2.65144 2.66915 2.67545 2.69464 2.70636 2.71052 2.72639 2.73194 2.73618 2.73743 2.74564 2.74794 2.75504 2.75985 2.76986 2.79094 2.79565 2.84248 2.85111 2.87362 2.91636 2.92244 2.97282 3.02422 3.04162 3.05187 3.06347 3.07281 3.07956 3.09153 3.12797 3.14842 3.18796 3.19181 3.21247 3.22345 3.22472 3.22567 3.25607 3.26006 3.27124 3.27683 3.29536 3.32642 3.33985 3.36270 3.37427 3.39055 3.43759 3.46552 3.49996 3.51183 3.56164 3.77377 3.87237 3.90418 3.94002 6.01597 6.01679 6.02396 6.03309 6.06025 6.06552 6.06630 10.71792 5-A. -2.0397 -4.2891 -0.6371 4.7919 -105.7837 -145.6343 -218.1901 -9.8298 12.4967 0.5081 50.7523 10.9017 -61.6541 -9.8298 12.4967 0.5081 -43.7841 14.3191 -24.5401 58.2603 -99.7413 32.3448 -35.6230 -61.2502 -3.4159 59.3292 -8542.7441 -2975.0606 -3043.6268 -345.2561 87.5172 56.0499 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