Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 129 C1[X(C21H17CoN4O2)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 399.1834999999998 1 4 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1/E:(14,15);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:45CoO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/417818/Gau-32403.inp" -scrdir="/localscratch/417818/" chk=Co_31a_24_VAC_HSm06l.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/Co_31a_24_VAC/Co_31a_24_VAC.com auto ge 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 59 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 58.9331978 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 15225 NPrTT= 83173 LenC2= 12593 LenP2D= 39535. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 516 RedAO= T EigKep= 5.21D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 (5D, 7F) 17 18 19 20 21 22 23 30 31 32 33 34 41 42 43 44 45 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 25 26 27 28 29 36 37 38 39 40 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 6-31+g(d) 15 16 24 35 6-31+g(d) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 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 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 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 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 7 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 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. 45 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 407 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 45 45 45 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 0 399.1834999999998 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1/E:(14,15);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:45CoO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.171099 0.000000 2.939095 1.254383 0.000000 2.158954 2.257285 1.288481 0.000000 2.922641 2.388173 1.519209 2.387784 0.000000 4.258693 2.907317 2.577638 3.686709 1.393537 0.000000 4.802241 4.298179 3.828124 4.777675 2.393633 1.398644 0.000000 4.305760 5.055712 4.272082 4.911170 2.758113 2.423872 1.395632 0.000000 2.986423 4.723308 3.684193 3.987629 2.349553 2.772679 2.404805 1.401079 0.000000 3.039410 5.914033 4.754300 4.703995 3.643110 4.247625 3.810953 2.569277 1.482095 0.000000 4.392985 7.208932 6.090423 6.098944 4.868573 5.225793 4.466494 3.077729 2.536803 1.397525 0.000000 4.986575 8.311341 7.130705 6.937524 6.047577 6.546554 5.853437 4.469248 3.794601 2.406906 1.395362 0.000000 4.501970 8.294522 7.056716 6.615018 6.221506 6.982491 6.540968 5.228209 4.234246 2.754959 2.406909 1.394637 0.000000 3.187993 7.159787 5.906951 5.336154 5.270399 6.227149 6.049216 4.884017 3.645647 2.328623 2.741896 2.397258 1.394690 0.000000 2.206477 5.903218 4.659895 4.242300 3.934366 4.890952 4.790825 3.726491 2.397079 1.359699 2.406363 2.787015 2.402395 1.343065 0.000000 2.059915 3.543890 2.409245 2.648216 1.342400 2.381573 2.743646 2.378780 1.344516 2.370690 3.682590 4.772275 4.881786 3.941999 2.601377 0.000000 5.070750 2.652791 2.818126 4.077688 2.154357 1.083255 2.172171 3.414689 3.855553 5.328542 6.300380 7.628012 8.057285 7.265611 5.924129 3.358471 0.000000 5.886828 4.999925 4.725346 5.766387 3.383198 2.156720 1.084719 2.149845 3.390600 4.708861 5.156818 6.550746 7.374793 7.002835 5.786487 3.828357 2.509525 0.000000 5.155608 6.126383 5.354387 5.957435 3.841265 3.405847 2.154655 1.083197 2.169771 2.846289 2.828501 4.189386 5.190972 5.137689 4.167084 3.363876 4.314050 2.477184 0.000000 5.186446 7.487152 6.467637 6.673326 5.099884 5.165083 4.162179 2.793382 2.784092 2.160997 1.083305 2.155620 3.393220 3.825008 3.384223 4.093392 6.194571 4.654460 2.187105 0.000000 6.070151 9.304175 8.146175 8.002722 6.996671 7.374635 6.543719 5.148642 4.684459 3.393709 2.153976 1.084764 2.160316 3.390039 3.871770 5.760588 8.445374 7.122346 4.667611 2.485397 0.000000 5.337150 9.269621 8.021921 7.486781 7.259976 8.057506 7.623091 6.303097 5.315959 3.838039 3.401927 2.168613 1.083790 2.151078 3.370651 5.917741 9.129643 8.446533 6.220455 4.308253 2.516276 0.000000 3.225350 7.380358 6.133778 5.354865 5.751731 6.853666 6.850597 5.781201 4.462146 3.290996 3.825934 3.392856 2.165018 1.084766 2.065346 4.487415 7.844061 7.851708 6.134008 4.908740 4.307095 2.496322 0.000000 2.116607 5.414690 4.366514 3.181014 4.825072 6.197915 6.842024 6.340932 4.997390 4.728666 5.921850 6.124430 5.218493 3.843662 3.528734 4.128401 6.892530 7.920671 7.136745 6.862223 7.174841 5.733592 3.258466 0.000000 3.069331 6.604094 5.548257 4.348504 5.939875 7.307270 7.854196 7.215476 5.824777 5.284783 6.312602 6.245565 5.130698 3.851645 3.958435 5.113694 8.050496 8.938028 7.919712 7.332782 7.233010 5.420964 2.982299 1.350683 0.000000 4.388742 7.623462 6.661795 5.408999 7.196368 8.575265 9.175320 8.559846 7.172785 6.603065 7.572513 7.383437 6.171383 4.996568 5.261802 6.438767 9.267370 10.258170 9.260303 8.612732 8.318410 6.285520 4.015117 2.403340 1.391448 0.000000 4.906238 7.599046 6.769886 5.519173 7.481412 8.849259 9.567576 9.084042 7.743749 7.336469 8.385423 8.303033 7.154467 5.943148 6.051556 6.892083 9.441407 10.635101 9.847730 9.389087 9.260789 7.325660 5.036174 2.790917 2.400551 1.396773 0.000000 4.342258 6.546907 5.797734 4.611123 6.593050 7.920307 8.722261 8.377369 7.114661 6.926386 8.080055 8.203864 7.213152 5.929201 5.761527 6.163591 8.435768 9.762028 9.203955 9.009452 9.209383 7.561240 5.199636 2.404016 2.743170 2.405550 1.396434 0.000000 3.004149 5.374199 4.514986 3.344818 5.219589 6.554245 7.338313 7.004997 5.754869 5.669607 6.892727 7.165512 6.307025 4.966573 4.580540 4.774475 7.112657 8.383823 7.855372 7.778745 8.208755 6.814249 4.407642 1.351019 2.322613 2.742784 2.400401 1.391904 0.000000 3.090961 6.890475 5.771207 4.662986 5.969490 7.291498 7.708730 6.958264 5.565446 4.874246 5.790965 5.627875 4.486839 3.282620 3.550986 5.014533 8.104935 8.781917 7.583999 6.825554 6.581418 4.739145 2.405167 2.073119 1.084242 2.162840 3.395667 3.826672 3.285634 0.000000 5.212644 8.575773 7.597250 6.349954 8.076856 9.449136 9.987385 9.294999 7.895557 7.195712 8.049359 7.703390 6.410045 5.370187 5.837974 7.250465 10.173987 11.070089 9.937084 9.114239 8.568499 6.360338 4.318210 3.372154 2.146196 1.084148 2.169504 3.401078 3.826204 2.491363 0.000000 5.991190 8.543932 7.774346 6.524777 8.537428 9.900910 10.636644 10.157919 8.819385 8.382697 9.393359 9.240032 8.044573 6.893646 7.087285 7.971861 10.465803 11.700433 10.913060 10.408555 10.164217 8.121910 5.941991 3.876052 3.390917 2.160584 1.085136 2.160762 3.391195 4.306489 2.513660 0.000000 5.142370 6.793677 6.195892 5.095901 7.092169 8.359923 9.229799 8.991563 7.800606 7.722251 8.891399 9.072173 8.131747 6.865529 6.631253 6.807607 8.779364 10.232922 9.842659 9.778674 10.072733 8.495389 6.184326 3.373043 3.826514 3.400891 2.168872 1.084053 2.146995 4.909443 4.319770 2.513637 0.000000 2.971358 4.603954 3.840490 2.822039 4.612394 5.875240 6.738232 6.559889 5.430489 5.588648 6.866123 7.322564 6.639235 5.317208 4.695570 4.374219 6.348237 7.742937 7.459964 7.651563 8.373894 7.267267 4.953785 2.071964 3.284816 3.826693 3.397086 2.165461 1.084761 4.140407 4.909492 4.308930 2.495529 0.000000 2.171721 5.015409 3.954635 3.224228 4.019002 5.215856 5.709942 5.207680 4.006126 3.908433 5.035515 5.458261 4.906436 3.744039 3.133601 3.303028 5.961185 6.733388 5.964029 5.815245 6.462126 5.602136 3.661311 3.142102 3.355917 4.638012 5.527621 5.387270 4.302568 2.856921 5.144561 6.541694 6.321255 4.590309 0.000000 3.124791 5.788906 4.757624 4.298248 4.468894 5.434076 5.659383 5.022347 3.973226 3.742273 4.603537 4.988186 4.617030 3.755054 3.262819 3.663033 6.240317 6.598421 5.607586 5.291696 5.882950 5.304427 3.903065 4.333219 4.390002 5.664957 6.691474 6.646774 5.562344 3.649438 6.016292 7.686446 7.609586 5.839190 1.349549 0.000000 4.441918 6.639887 5.754673 5.336078 5.562613 6.412772 6.638350 6.090005 5.197783 5.001339 5.694743 5.987167 5.637983 4.936045 4.601970 4.920134 7.118923 7.488432 6.609128 6.293680 6.762902 6.194871 5.011192 5.437776 5.305202 6.440219 7.533340 7.625479 6.651259 4.494635 6.630966 8.456435 8.597218 6.990923 2.404381 1.392487 0.000000 4.955960 6.781361 6.031744 5.484121 6.175279 7.111061 7.555841 7.166073 6.234462 6.141856 6.963285 7.240521 6.748198 5.903323 5.580207 5.711577 7.688054 8.422152 7.792805 7.604362 8.055672 7.240051 5.772351 5.579044 5.353648 6.306242 7.337349 7.503671 6.680354 4.659031 6.441877 8.176417 8.437928 7.082243 2.794035 2.401609 1.396332 0.000000 4.384378 6.099204 5.386285 4.645932 5.836312 6.931372 7.587986 7.294853 6.248063 6.240512 7.260348 7.578259 6.950527 5.888363 5.494170 5.469468 7.446938 8.525736 8.056326 7.985174 8.498477 7.463439 5.597630 4.668757 4.500768 5.357611 6.245487 6.364560 5.626179 4.031580 5.595794 7.062921 7.246698 6.047111 2.405916 2.742046 2.403986 1.396512 0.000000 3.044902 5.182396 4.320641 3.438522 4.792999 6.016244 6.712053 6.385423 5.232375 5.238327 6.384062 6.760426 6.103921 4.903610 4.397060 4.349458 6.598419 7.717051 7.204993 7.162246 7.756365 6.697373 4.608426 3.358478 3.415290 4.446819 5.259439 5.212005 4.335835 3.083996 4.898055 6.182609 6.104667 4.714306 1.350603 2.318972 2.740042 2.400347 1.392147 0.000000 3.147805 5.983489 4.889528 4.587529 4.271389 5.104260 5.081454 4.254292 3.245446 2.851142 3.573782 4.011887 3.835254 3.158127 2.624548 3.284417 6.018149 5.992421 4.711206 4.232936 4.885026 4.618724 3.586121 4.626547 4.772013 6.105696 7.126767 7.021086 5.862495 4.016920 6.483196 8.149663 7.975724 6.064644 2.073630 1.084098 2.161099 3.394761 3.825536 3.283731 0.000000 5.264752 7.400643 6.532988 6.241909 6.152532 6.838408 6.876657 6.263284 5.526626 5.265103 5.721422 5.962466 5.770777 5.313841 5.064423 5.481531 7.563333 7.632628 6.630210 6.207088 6.601651 6.284926 5.518199 6.380988 6.216579 7.354305 8.500256 8.621424 7.628081 5.332189 7.480126 9.418460 9.607741 7.952619 3.372522 2.146899 1.084191 2.168943 3.399806 3.823456 2.487955 0.000000 6.039713 7.633776 6.974099 6.474831 7.132321 7.989652 8.413942 8.059858 7.206453 7.116640 7.853503 8.088647 7.621677 6.866908 6.605233 6.727337 8.511844 9.222940 8.642651 8.447151 8.836867 8.050242 6.728475 6.602703 6.295940 7.147279 8.191654 8.433332 7.680208 5.584485 7.180723 8.968039 9.356912 8.103559 3.879216 3.392488 2.161051 1.085182 2.161107 3.391429 4.305562 2.514233 0.000000 5.177120 6.511090 5.941824 5.155813 6.592313 7.694008 8.459418 8.258509 7.220866 7.262780 8.317075 8.621319 7.936272 6.837674 6.467576 6.348245 8.111057 9.386366 9.060454 9.051015 9.548182 8.403916 6.451666 5.171916 4.946564 5.579609 6.353387 6.529076 5.964122 4.618944 5.762463 7.060041 7.338767 6.413310 3.374315 3.825432 3.399915 2.169350 1.084166 2.147267 4.908381 4.319331 2.514650 0.000000 3.000063 4.888228 4.098468 3.023537 4.855661 6.158633 7.003326 6.770162 5.585786 5.664735 6.904638 7.296729 6.568221 5.263125 4.729856 4.536519 6.663379 8.029601 7.662305 7.712581 8.334100 7.152045 4.852770 2.825590 3.026308 3.905510 4.493425 4.343787 3.556592 3.052054 4.495626 5.397341 5.167869 3.941665 2.072724 3.282671 3.824274 3.395610 2.163084 1.084961 4.141149 4.907093 4.307144 2.491560 0.000000 C21H17CoN4O2(1+,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 0 399.1834999999998 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1/E:(14,15);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:45CoO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1991062 0.1480405 0.1331952 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= 537 538 538 538 540 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1324.95563569533 -1324.96943435305 -0.013798657719 -1324.96924490985 0.000189443206 -1324.97000192480 -0.000757014951 -1324.97006655870 -0.000064633908 -1324.97007905225 -0.000012493542 -1324.97008100295 -0.000001950699 -1324.97008136120 -0.000000358258 -1324.97008150213 -0.000000140923 -1324.97008164046 -0.000000138330 -1324.97008174901 -0.000000108550 -1324.97008189391 -0.000000144909 -1324.97008208254 -0.000000188622 -1324.97008241745 -0.000000334911 -1324.97008260722 -0.000000189777 -1324.97008267477 -0.000000067549 -1324.97008271464 -0.000000039866 -1324.97008277759 -0.000000062952 -1324.97008284157 -0.000000063981 -1324.97008288468 -0.000000043105 -1324.97008289416 -0.000000009486 -1324.97008289675 -0.000000002590 -1324.97008289784 -0.000000001081 -1324.97008289840 -0.000000000560 -1324.97008289852 -0.000000000123 -1324.97008289858 -0.000000000061 -1324.97008289859 -0.000000000005 -1324.97008289860 -0.000000000016 -1324.97008290 28 3.7574 1.259151770527e+03 -8.633847368140e+03 3.264314062240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8979646333. IVT= 932842 IEndB= 932842 NGot= 13421772800 MDV= 4524860768 LenX= 4524860768 LenY= 4524559916 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= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.7574 alpha 96 97 98 99 100 101 102 103 104 105 106 107 108 O O O O O O O O V V V V V -0.258276 -0.256675 -0.252382 -0.251288 -0.243860 -0.238371 -0.234779 -0.207189 -0.102615 -0.087367 -0.072783 -0.070974 -0.064450 2.915985 1.210050 1.344512 3.782360 2.686836 1.423297 4.076097 4.698953 1.656117 1.591875 1.622012 1.596847 1.542702 beta 96 97 98 99 100 101 102 103 104 105 106 107 108 O O O O O V V V V V V V V -0.252159 -0.238169 -0.237367 -0.222934 -0.212223 -0.113106 -0.104839 -0.088611 -0.076343 -0.069442 -0.067196 -0.061883 -0.061049 1.221954 1.290801 2.417393 6.887261 6.494426 5.694808 2.615968 2.331494 4.933528 2.441470 2.874779 5.636869 2.787221 1.259151770527D+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 Co O C O C C C C C C C C C C N N H H H H H H H N C C C C C H H H H H N C C C C C H H H H H 59 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00001 0.00322 -0.00078 0.04551 -0.00119 0.00064 0.00075 0.00085 -0.00235 -0.00244 0.00110 -0.00041 0.00243 -0.00120 0.07338 0.06759 0.00047 -0.00003 0.00034 0.00033 0.00006 0.00021 0.00089 0.04274 -0.00101 0.00049 0.00051 0.00177 0.00235 0.00054 0.00013 -0.00002 0.00018 0.00096 0.07402 -0.00103 0.00187 -0.00014 0.00193 -0.00089 0.00070 0.00026 0.00004 0.00023 0.00081 0.00215 -0.65032 -0.29373 -9.19600 -0.44721 0.24113 0.28037 0.31821 -0.88138 -0.91616 0.41037 -0.15233 0.91035 -0.44977 7.90344 7.27924 0.70160 -0.05105 0.51018 0.48929 0.08453 0.30563 1.32693 4.60304 -0.37759 0.18386 0.19056 0.66436 0.88078 0.81178 0.18995 -0.03124 0.26770 1.43555 7.97215 -0.38614 0.70252 -0.05188 0.72366 -0.33433 1.03988 0.38372 0.05823 0.34193 1.21136 0.00077 -0.23205 -0.10481 -3.28136 -0.15958 0.08604 0.10004 0.11355 -0.31450 -0.32691 0.14643 -0.05436 0.32484 -0.16049 2.82014 2.59741 0.25035 -0.01822 0.18204 0.17459 0.03016 0.10906 0.47348 1.64248 -0.13474 0.06561 0.06800 0.23706 0.31428 0.28966 0.06778 -0.01115 0.09552 0.51224 2.84466 -0.13778 0.25068 -0.01851 0.25822 -0.11930 0.37105 0.13692 0.02078 0.12201 0.43224 0.00072 -0.21692 -0.09798 -3.06746 -0.14917 0.08043 0.09352 0.10614 -0.29400 -0.30560 0.13688 -0.05081 0.30366 -0.15003 2.63630 2.42809 0.23403 -0.01703 0.17018 0.16321 0.02820 0.10195 0.44262 1.53541 -0.12595 0.06133 0.06356 0.22161 0.29379 0.27078 0.06336 -0.01042 0.08929 0.47885 2.65922 -0.12880 0.23433 -0.01730 0.24139 -0.11152 0.34687 0.12800 0.01942 0.11406 0.40407 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 -0.065171 0.007137 -0.000672 -0.113328 0.012574 0.008794 0.007398 0.013168 0.027154 0.019640 0.002602 0.000881 -0.005128 -0.010819 -0.020167 0.161875 0.002690 0.004107 0.006269 0.003579 -0.000234 -0.002847 -0.010562 0.114153 0.022072 0.010156 0.005420 0.010480 0.017826 0.010655 0.004668 0.003893 0.003339 0.002587 -0.079421 -0.012633 -0.006386 -0.003581 -0.004390 -0.002851 -0.006846 -0.002672 -0.001880 -0.000856 0.006172 -0.002543 -0.009632 0.022891 0.191457 0.007464 -0.001303 -0.003795 -0.005499 -0.009022 0.002324 0.002320 0.006002 0.009428 0.030926 0.086969 -0.079190 0.001052 -0.001811 -0.002815 -0.000244 0.002288 0.005899 0.023230 -0.065948 -0.009694 -0.004583 -0.003345 -0.006506 -0.011141 0.000955 -0.001553 -0.002171 -0.002570 -0.004565 -0.075796 -0.008083 -0.005038 -0.003659 -0.006606 -0.016242 -0.001990 -0.001872 -0.001974 -0.003017 -0.011533 0.067714 0.002495 -0.022219 -0.078129 -0.020038 -0.007491 -0.003603 -0.007669 -0.018132 -0.021964 -0.004922 -0.006883 -0.004300 -0.020107 -0.066802 -0.082685 -0.003743 -0.002296 -0.003454 -0.003335 -0.002054 -0.003052 -0.012667 -0.048206 -0.012377 -0.005573 -0.002076 -0.003974 -0.006685 -0.011610 -0.003116 -0.001721 -0.000769 0.001979 0.155217 0.020716 0.011424 0.007240 0.010995 0.019093 0.008836 0.004545 0.003853 0.003873 0.005361 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 0.048349 0.014309 0.016670 0.006363 0.024080 0.008865 0.003150 0.000123 -0.010604 -0.016823 -0.008908 -0.004790 -0.005483 -0.002497 -0.110408 0.062953 0.004889 0.001617 -0.001727 -0.004417 -0.002504 -0.000739 0.008013 0.015660 0.014638 0.004457 0.000144 -0.001280 -0.011484 0.019296 0.003422 0.000387 -0.002087 -0.013352 0.013474 -0.005733 0.000022 -0.000073 -0.000001 -0.004891 -0.009117 -0.000831 0.000065 -0.000907 -0.009402 -0.244012 -0.004621 0.000002 -0.008749 -0.002800 0.000207 0.000511 0.000887 0.000275 0.000036 0.000458 0.000572 0.000873 0.001161 0.008322 0.000580 -0.000158 0.000086 0.000510 0.000488 0.000179 0.000072 -0.000467 -0.055655 0.001956 -0.002153 -0.002102 -0.007694 -0.018027 0.006903 0.000087 -0.001670 -0.004127 -0.018396 0.036593 -0.007101 -0.000239 0.001863 0.006134 0.020501 -0.011765 -0.001645 0.000965 0.004089 0.020832 -0.372469 -0.002006 -0.003661 -0.011974 -0.002379 -0.000074 0.000019 -0.000219 -0.001633 -0.001427 -0.000160 -0.001341 -0.001864 -0.000008 -0.013365 0.000407 -0.000215 0.000004 -0.000122 -0.000287 -0.000313 -0.000780 -0.003246 -0.009253 0.000517 -0.000074 -0.002570 0.001522 0.004935 0.005735 0.000176 -0.000196 0.001500 0.014453 0.025548 0.016971 0.004617 0.001412 -0.000426 -0.003730 0.015777 0.003159 0.000681 -0.001260 -0.008664 0.4154 0.594 0.6889 0.8317 -0.5547 -0.0232 -0.3683 -0.5826 0.7245 -0.4006 -0.0906 0.4913 -50.593 -11.442 62.036 -18.053 -4.083 22.136 -16.876 -3.817 20.693 1 Co 59 -0.5007 0.8651 -0.0285 0.2681 0.1863 0.9452 0.823 0.4657 -0.3253 -0.0178 8.0E-4 0.0171 1.291 -0.057 -1.234 0.461 -0.02 -0.44 0.431 -0.019 -0.412 2 O 17 -0.0839 0.1104 0.9903 0.8856 -0.4473 0.1249 0.4568 0.8875 -0.0602 -0.0226 -0.0091 0.0317 -3.036 -1.22 4.256 -1.083 -0.435 1.519 -1.013 -0.407 1.42 3 C 13 0.9743 -0.0114 0.2249 -0.2241 0.0488 0.9733 0.0221 0.9987 -0.045 -0.1154 -0.0767 0.1921 8.352 5.551 -13.903 2.98 1.981 -4.961 2.786 1.852 -4.638 4 O 17 0.0613 0.0323 0.9976 -0.6677 0.7442 0.0169 0.7419 0.6671 -0.0672 -0.0203 -0.0142 0.0345 -2.722 -1.905 4.627 -0.971 -0.68 1.651 -0.908 -0.635 1.543 5 C 13 -0.0842 0.1319 0.9877 -0.4955 0.8544 -0.1564 0.8645 0.5025 0.0066 -0.0075 -0.0064 0.0139 -1.009 -0.863 1.872 -0.36 -0.308 0.668 -0.337 -0.288 0.624 6 C 13 -0.2561 0.9604 0.1093 -0.0128 -0.1164 0.9931 0.9666 0.253 0.0421 -0.0046 -0.0036 0.0082 -0.622 -0.485 1.106 -0.222 -0.173 0.395 -0.207 -0.162 0.369 7 C 13 -0.0428 0.1001 0.9941 -0.0018 0.995 -0.1003 0.9991 0.0061 0.0424 -0.0077 -0.0055 0.0132 -1.037 -0.735 1.772 -0.37 -0.262 0.632 -0.346 -0.245 0.591 8 C 13 0.0449 0.2185 0.9748 0.259 0.9399 -0.2226 0.9648 -0.2625 0.0144 -0.0185 -0.0116 0.03 -2.481 -1.551 4.031 -0.885 -0.553 1.439 -0.827 -0.517 1.345 9 C 13 0.0314 0.0799 0.9963 0.5204 0.8497 -0.0845 0.8534 -0.5211 0.0149 -0.0221 -0.0078 0.0299 -2.963 -1.052 4.014 -1.057 -0.375 1.432 -0.988 -0.351 1.339 10 C 13 0.6976 0.7041 -0.133 0.0743 0.1136 0.9907 0.7127 -0.701 0.0269 -0.0065 -0.0049 0.0114 -0.869 -0.658 1.527 -0.31 -0.235 0.545 -0.29 -0.22 0.509 11 C 13 -0.0127 0.0977 0.9951 0.8597 0.5092 -0.039 -0.5106 0.8551 -0.0905 -0.007 -0.002 0.009 -0.942 -0.266 1.208 -0.336 -0.095 0.431 -0.314 -0.089 0.403 12 C 13 0.9473 0.3055 -0.096 0.0511 0.1518 0.9871 -0.3162 0.94 -0.1282 -0.007 -0.0045 0.0115 -0.937 -0.609 1.547 -0.334 -0.217 0.552 -0.313 -0.203 0.516 13 C 13 -0.1237 -0.0059 0.9923 0.9905 0.0593 0.1238 -0.0596 0.9982 -0.0015 -0.0203 -0.0108 0.0311 -2.718 -1.452 4.17 -0.97 -0.518 1.488 -0.906 -0.484 1.391 14 C 13 0.8474 0.5309 0.0019 -0.0388 0.0584 0.9975 -0.5295 0.8454 -0.0701 -0.0893 -0.0679 0.1572 -3.445 -2.619 6.064 -1.229 -0.935 2.164 -1.149 -0.874 2.023 15 N 14 -0.2382 0.971 -0.0215 -0.0076 0.0203 0.9998 0.9712 0.2383 0.0025 -0.0946 -0.0827 0.1773 -3.65 -3.189 6.839 -1.302 -1.138 2.44 -1.218 -1.064 2.281 16 N 14 -0.0407 0.0858 0.9955 -0.6452 0.7585 -0.0917 0.763 0.646 -0.0245 -0.0038 -0.0031 0.0068 -2.003 -1.643 3.647 -0.715 -0.586 1.301 -0.668 -0.548 1.216 17 H 1 -0.0645 0.2037 0.9769 -0.2391 0.9473 -0.2133 0.9688 0.2474 0.0124 -0.0023 -0.0022 0.0045 -1.228 -1.184 2.412 -0.438 -0.423 0.861 -0.41 -0.395 0.805 18 H 1 -0.0366 0.0871 0.9955 0.1843 0.9797 -0.0789 0.9822 -0.1806 0.052 -0.0035 -0.0031 0.0066 -1.859 -1.67 3.529 -0.663 -0.596 1.259 -0.62 -0.557 1.177 19 H 1 -0.116 -0.073 0.9906 0.5386 0.8333 0.1245 0.8345 -0.548 0.0573 -0.0034 -0.0031 0.0065 -1.798 -1.676 3.475 -0.642 -0.598 1.24 -0.6 -0.559 1.159 20 H 1 0.0019 0.0727 0.9974 0.8521 0.5219 -0.0397 -0.5234 0.8499 -0.0609 -0.0021 -0.0018 0.0039 -1.108 -0.947 2.055 -0.395 -0.338 0.733 -0.37 -0.316 0.686 21 H 1 -0.0375 0.0831 0.9958 0.9958 0.0863 0.0303 -0.0834 0.9928 -0.086 -0.0031 -0.0029 0.006 -1.665 -1.552 3.217 -0.594 -0.554 1.148 -0.555 -0.518 1.073 22 H 1 -0.3273 0.1557 0.932 0.9194 -0.1753 0.3522 0.2182 0.9721 -0.0858 -0.013 -0.0123 0.0253 -6.961 -6.546 13.507 -2.484 -2.336 4.82 -2.322 -2.184 4.505 23 H 1 0.1169 0.7844 0.6091 0.2867 -0.6139 0.7355 0.9509 0.0887 -0.2966 -0.0708 -0.0622 0.133 -2.731 -2.398 5.129 -0.974 -0.856 1.83 -0.911 -0.8 1.711 24 N 14 -0.366 0.9274 0.0775 -0.0181 -0.0904 0.9957 0.9304 0.3631 0.0499 -0.0154 -0.0125 0.0279 -2.07 -1.672 3.742 -0.739 -0.597 1.335 -0.691 -0.558 1.248 25 C 13 0.2697 -0.6585 0.7026 -0.1055 0.7051 0.7013 0.9571 0.2633 -0.1207 -0.0063 -0.0053 0.0117 -0.849 -0.714 1.564 -0.303 -0.255 0.558 -0.283 -0.238 0.522 26 C 13 0.1134 0.7592 0.6409 0.2677 -0.6445 0.7162 0.9568 0.0904 -0.2764 -0.0055 -5.0E-4 0.006 -0.737 -0.074 0.811 -0.263 -0.026 0.289 -0.246 -0.025 0.27 27 C 13 0.2822 -0.5722 0.7701 0.2951 0.8155 0.4979 0.9129 -0.0867 -0.3989 -0.0079 -0.006 0.014 -1.063 -0.811 1.874 -0.379 -0.289 0.669 -0.355 -0.27 0.625 28 C 13 0.526 0.4368 0.7298 0.0131 0.8538 -0.5205 0.8504 -0.2833 -0.4433 -0.0167 -0.0143 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N279 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Co_31a_24_VAC/Co_31a_24_VAC.com auto generated 1 4 Version=ES64L-G09RevE.01 State=4-A HF=-1324.9700829 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