Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 132 C1[X(C22H14CoN6O3)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 455.2069999999999 0 4 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;29,36,30,40,35,37,32,33,31,39,34,38;1/E:(18,19);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;/rA:46CoO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s1s30;s31;s32;s1s33;s34;s35;s36;s33s37;s32;s29s39;s29;s30;s35;s36;s37;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418125/Gau-73924.inp" -scrdir="/localscratch/418125/" chk=Co_32a_33_VAC_HS-f_3e-1m06l.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_32a_33_VAC/Co_32a_33_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 46 59 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 58.9331978 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 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 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= 17020 NPrTT= 96756 LenC2= 13497 LenP2D= 42891. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 569 RedAO= T EigKep= 2.75D-04 NBF= 569 NBsUse= 569 1.00D-06 EigRej= -1.00D+00 NBFU= 569 (5D, 7F) 21 22 23 24 25 26 27 28 41 42 43 44 45 46 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 29 30 32 33 35 36 37 40 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 18 6-31+g(d) 10 19 31 34 38 39 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 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 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 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 7 No pseudopotential on this center. 39 7 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. 46 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 439 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 46 46 46 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 0 455.2069999999999 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;29,36,30,40,35,37,32,33,31,39,34,38;1/E:(18,19);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;/rA:46CoO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s1s30;s31;s32;s1s33;s34;s35;s36;s33s37;s32;s29s39;s29;s30;s35;s36;s37;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.284670 0.000000 3.141635 1.262960 0.000000 2.093859 2.237077 1.292061 0.000000 3.500978 2.382302 1.500764 2.408095 0.000000 4.899633 2.825262 2.522188 3.678422 1.402656 0.000000 5.719324 4.229773 3.828534 4.866461 2.459603 1.404955 0.000000 5.482016 5.097696 4.386283 5.156169 2.886244 2.445321 1.397062 0.000000 4.243771 4.833129 3.848098 4.307402 2.451889 2.751654 2.371644 1.394031 0.000000 4.213075 5.894304 4.771463 4.904967 3.565434 4.105784 3.720903 2.537787 1.383857 0.000000 3.057582 5.660026 4.426467 4.202603 3.583740 4.531121 4.547727 3.613993 2.240814 1.370680 0.000000 3.489076 6.869605 5.610506 5.133164 4.954834 5.970762 5.979779 4.966228 3.636384 2.492242 1.449510 0.000000 4.905951 8.116423 6.872129 6.498031 6.044422 6.884218 6.635149 5.431327 4.275772 2.918307 2.475462 1.417186 0.000000 5.759461 9.316596 8.059405 7.548892 7.341876 8.241433 8.020824 6.811677 5.659568 4.303833 3.761429 2.452659 1.385865 0.000000 5.507100 9.454868 8.198030 7.483217 7.722426 8.787313 8.772610 7.678869 6.408079 5.143224 4.269811 2.820922 2.406285 1.406742 0.000000 4.320634 8.446205 7.209239 6.368044 6.937317 8.126485 8.320101 7.384912 6.026795 4.933109 3.787830 2.441373 2.778207 2.421990 1.385394 0.000000 3.052703 7.060633 5.814058 5.036755 5.517323 6.721279 6.978121 6.128153 4.744392 3.792604 2.518472 1.437472 2.461036 2.853761 2.458000 1.421892 0.000000 2.016967 6.265841 5.073815 4.103667 5.104872 6.434305 6.951853 6.339180 4.955242 4.326339 2.957037 2.449015 3.703653 4.173912 3.632441 2.349706 1.322660 0.000000 2.037106 4.389300 3.135670 2.861467 2.536808 3.730314 4.140280 3.602919 2.272547 2.220610 1.344834 2.491514 3.743178 4.936123 5.198621 4.411519 2.997054 2.814387 0.000000 3.038876 3.677142 2.559616 2.897711 1.409292 2.387997 2.778715 2.462614 1.411481 2.221383 2.199432 3.610578 4.644083 5.957621 6.415152 5.742122 4.343770 4.183510 1.384085 0.000000 5.541860 2.486821 2.701682 3.983208 2.141688 1.084645 2.155068 3.417346 3.836127 5.188554 5.556642 6.982209 7.943243 9.290975 9.786846 9.061012 7.644177 7.238753 4.649762 3.372998 0.000000 6.782522 4.855366 4.675789 5.804365 3.428466 2.153780 1.085256 2.147537 3.362544 4.652705 5.581902 6.997393 7.563910 8.947587 9.765499 9.366021 8.039538 8.036200 5.224621 3.863673 2.465872 0.000000 6.405059 6.159113 5.470862 6.220661 3.970895 3.435620 2.174395 1.084661 2.170804 2.893283 4.174271 5.382971 5.578503 6.916100 7.934820 7.823051 6.670284 7.054327 4.441704 3.448916 4.320474 2.500249 0.000000 5.136097 6.855942 5.760838 5.916756 4.498184 4.871089 4.245845 2.904481 2.132133 1.012237 2.130674 2.807772 2.714805 4.038654 5.100063 5.163321 4.227724 4.986947 3.194296 3.202346 5.952634 5.044226 2.878825 0.000000 5.528123 8.263175 7.060997 6.880328 6.038130 6.677275 6.215180 4.909838 3.949291 2.577271 2.686879 2.171165 1.085940 2.126383 3.383179 3.863944 3.447287 4.606283 4.029578 4.637374 7.758462 7.054344 4.871615 2.026577 0.000000 6.819014 10.250169 9.001454 8.558452 8.188310 8.987848 8.630630 7.346956 6.315009 4.933103 4.622251 3.431967 2.147117 1.084920 2.172292 3.407625 3.938661 5.258663 5.870256 6.785811 10.056400 9.493270 7.301708 4.467124 2.444516 0.000000 6.443110 10.480418 9.228668 8.461922 8.796315 9.872549 9.853595 8.743811 7.486621 6.206246 5.356447 3.907539 3.393315 2.166091 1.086643 2.141802 3.434632 4.491005 6.266785 7.498120 10.868705 10.840347 8.963709 6.105557 4.280616 2.506857 0.000000 4.543060 8.800896 7.605563 6.627852 7.529768 8.795134 9.117092 8.270958 6.890092 5.886742 4.657806 3.416395 3.864769 3.411884 2.153393 1.086623 2.146922 2.540066 5.068749 6.442657 9.670989 10.182478 8.778385 6.193287 4.950543 4.313619 2.476891 0.000000 4.445030 6.887213 6.315920 5.100119 7.315260 8.639717 9.690282 9.640168 8.460845 8.361344 7.114243 6.990313 8.212991 8.522927 7.670233 6.356806 5.897419 4.739507 6.304666 7.225919 8.962891 10.685233 10.583289 9.200565 9.076338 9.554962 8.172845 5.822259 0.000000 3.139293 5.860545 5.144752 3.926069 6.023571 7.367189 8.362512 8.265302 7.076686 6.986077 5.761145 5.735959 7.004330 7.448425 6.741781 5.429139 4.762801 3.593221 4.931809 5.859706 7.769002 9.374126 9.198760 7.838011 7.814598 8.497273 7.377854 5.088153 1.390327 0.000000 2.176535 5.229333 4.424709 3.136515 5.288020 6.667476 7.669220 7.573958 6.373601 6.320206 5.087393 5.161367 6.513609 7.057454 6.416363 5.059115 4.225390 2.925186 4.174733 5.114041 7.098617 8.695879 8.525848 7.206890 7.307036 8.137749 7.135982 4.804454 2.381790 1.343990 0.000000 3.047664 5.766138 5.090481 3.827155 6.056289 7.404449 8.455612 8.416970 7.243643 7.209373 5.980440 6.008040 7.344183 7.812350 7.070500 5.689833 4.986155 3.674116 5.073257 5.970132 7.760837 9.460432 9.379114 8.089636 8.172494 8.892043 7.712677 5.291829 2.688019 2.302099 1.346943 0.000000 3.052439 5.577101 4.884877 3.762609 5.734292 7.017946 8.020896 7.988599 6.871112 6.882795 5.747003 5.878551 7.201541 7.749351 7.120915 5.801485 5.006791 3.789188 4.853803 5.652605 7.384107 8.999335 8.929653 7.748583 7.964860 8.811804 7.815378 5.531530 4.174277 3.634658 2.394044 1.487178 0.000000 2.188965 4.868135 4.006319 3.007983 4.617459 5.890036 6.798608 6.705113 5.596632 5.635367 4.581120 4.880557 6.214461 6.920425 6.499950 5.264681 4.256390 3.163650 3.683038 4.432708 6.358762 7.788227 7.624979 6.504704 6.879801 7.968624 7.315954 5.246068 4.873985 3.979180 2.636027 2.395747 1.347777 0.000000 3.160141 5.169336 4.378959 3.700957 4.769911 5.864578 6.661367 6.575560 5.596741 5.691367 4.841349 5.237356 6.455730 7.211401 6.930654 5.838218 4.842223 4.000590 4.070524 4.602354 6.325162 7.582666 7.432832 6.493350 7.009064 8.194941 7.756025 5.931473 6.199605 5.322011 3.979589 3.635509 2.301838 1.344388 0.000000 4.464112 6.117310 5.510216 4.868699 5.997830 6.991756 7.800767 7.782372 6.884854 6.986306 6.173062 6.475828 7.622955 8.270060 7.899578 6.822354 5.991400 5.151865 5.455893 5.934974 7.343147 8.653499 8.609606 7.739205 8.194850 9.222909 8.629021 6.788137 6.857857 6.198853 4.873183 4.173939 2.687620 2.382754 1.390362 0.000000 4.900197 6.679662 6.158779 5.333750 6.884326 7.964901 8.891239 8.914637 7.949886 8.016031 7.060489 7.229368 8.423009 8.946732 8.380697 7.200771 6.505318 5.508653 6.281304 6.880814 8.248831 9.767737 9.789759 8.803076 9.107355 9.935150 9.017099 6.959354 6.286718 5.897734 4.671181 3.651674 2.277789 2.717844 2.371480 1.393168 0.000000 4.357547 6.460800 5.913807 4.894018 6.795095 7.997940 9.009458 9.026946 7.967218 7.994712 6.903724 6.994463 8.258265 8.732031 8.045799 6.762188 6.101148 4.954361 6.056274 6.785928 8.287270 9.942298 9.952827 8.829708 9.026807 9.767114 8.658182 6.402336 4.993495 4.734773 3.612760 2.437340 1.336760 2.386501 2.747071 2.400871 1.344117 0.000000 4.350586 6.777970 6.240424 4.995468 7.307311 8.635138 9.732963 9.733120 8.565335 8.515430 7.262392 7.189868 8.481189 8.824270 7.947137 6.567146 6.058491 4.779150 6.384148 7.281055 8.920201 10.722565 10.702632 9.382675 9.360552 9.889811 8.467030 5.993168 2.401774 2.747710 2.385545 1.336880 2.438766 3.615203 4.736108 4.993704 4.138259 2.795319 0.000000 4.886138 7.260506 6.753615 5.508176 7.839806 9.170471 10.272560 10.264740 9.084934 9.005424 7.733883 7.598500 8.850203 9.127911 8.201036 6.844433 6.430894 5.199699 6.886701 7.806594 9.447061 11.264285 11.230761 9.860923 9.748193 10.176093 8.662190 6.212267 1.393368 2.371189 2.715963 2.277373 3.652297 4.672467 5.898436 6.286615 5.480002 4.138235 1.344214 0.000000 5.300934 7.568268 7.046718 5.891744 8.027913 9.316305 10.349359 10.296555 9.135799 9.017523 7.794571 7.626706 8.779014 9.027014 8.157667 6.912688 6.551047 5.495535 7.038695 7.940302 9.622496 11.327193 11.220137 9.827367 9.635691 10.020257 8.596038 6.356093 1.082826 2.162453 3.365514 3.770829 5.257065 5.925714 7.259211 7.940047 7.358141 6.054327 3.382174 2.168251 0.000000 3.171444 5.783359 5.021108 3.925977 5.750142 7.049242 7.965291 7.821296 6.654562 6.546851 5.386497 5.392608 6.599820 7.086219 6.493157 5.278140 4.568965 3.577016 4.630379 5.520969 7.497308 8.966503 8.717523 7.367390 7.349521 8.100106 7.166494 5.079336 2.172341 1.084785 2.070901 3.271664 4.464931 4.545035 5.851095 6.878502 6.741989 5.659640 3.831314 3.379061 2.533944 0.000000 3.198220 4.962242 4.093515 3.668243 4.161800 5.152395 5.802603 5.651503 4.734615 4.869299 4.199240 4.762115 5.908384 6.790532 6.717363 5.761880 4.663123 4.049179 3.522382 3.893417 5.703841 6.708701 6.461135 5.637708 6.328646 7.724245 7.613981 6.050083 6.881267 5.853480 4.548144 4.467526 3.272162 2.071855 1.084650 2.171079 3.378430 3.830637 5.662313 6.744249 7.905866 6.214321 0.000000 5.322010 6.639298 6.091179 5.627113 6.431060 7.272129 7.975757 7.964207 7.186307 7.318341 6.656658 7.004924 8.049977 8.713925 8.442703 7.475597 6.663702 5.964898 6.034239 6.378930 7.603863 8.751742 8.720692 8.001239 8.534622 9.604142 9.166014 7.513509 7.940041 7.258445 5.924993 5.256730 3.770441 3.366132 2.162163 1.082836 2.168057 3.381466 6.054500 7.358046 9.022029 7.902983 2.531553 0.000000 5.981903 7.562971 7.133648 6.350728 7.881753 8.906789 9.831916 9.886969 8.963019 9.033819 8.102417 8.236277 9.387021 9.853464 9.247598 8.096153 7.489584 6.521126 7.350412 7.919649 9.136953 10.670488 10.745321 9.796236 10.074842 10.817189 9.821776 7.795111 7.037693 6.794878 5.628366 4.503050 3.249319 3.802294 3.372538 2.163828 1.085097 2.067701 4.748979 6.083845 8.085172 7.693283 4.308296 2.523992 0.000000 5.968202 8.180966 7.752520 6.528587 8.885279 10.199696 11.326907 11.343431 10.169396 10.084239 8.804403 8.621242 9.841870 10.045792 9.048633 7.714049 7.409337 6.208463 7.971169 8.886068 10.433385 12.307491 12.313544 10.931684 10.764099 11.077028 9.427504 6.996341 2.163585 3.372128 3.800510 3.249092 4.504406 5.630275 6.796122 7.038255 6.084601 4.749946 2.067748 1.085177 2.523503 4.309057 7.695841 8.085771 6.540194 0.000000 C22H14CoN6O3(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 0 455.2069999999999 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;29,36,30,40,35,37,32,33,31,39,34,38;1/E:(18,19);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;/rA:46CoO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s1s30;s31;s32;s1s33;s34;s35;s36;s33s37;s32;s29s39;s29;s30;s35;s36;s37;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1667205 0.1186046 0.0889180 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= 586 588 588 588 594 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1546.16035333964 -1546.16791063403 -0.007557294398 -1546.17461742327 -0.006706789236 -1546.17547578373 -0.000858360456 -1546.17552375110 -0.000047967379 -1546.17554378070 -0.000020029594 -1546.17555014683 -0.000006366135 -1546.17555567749 -0.000005530655 -1546.17556253376 -0.000006856272 -1546.17558090291 -0.000018369153 -1546.17560252873 -0.000021625821 -1546.17561440806 -0.000011879330 -1546.17561664946 -0.000002241401 -1546.17561933602 -0.000002686553 -1546.17562036387 -0.000001027854 -1546.17562054389 -0.000000180018 -1546.17562067184 -0.000000127949 -1546.17562077530 -0.000000103466 -1546.17562086241 -0.000000087106 -1546.17562088544 -0.000000023027 -1546.17562089180 -0.000000006367 -1546.17562089477 -0.000000002965 -1546.17562089598 -0.000000001214 -1546.17562089643 -0.000000000448 -1546.17562089646 -0.000000000029 -1546.17562089651 -0.000000000051 -1546.17562089650 0.000000000015 -1546.17562090 27 3.7592 1.479145239984e+03 -1.033683482173e+04 3.947628089830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13261229592. IVT= 1132692 IEndB= 1132692 NGot= 13421772800 MDV= 271815414 LenX= 271815414 LenY= 271448784 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= 162165 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.7592 alpha 109 110 111 112 113 114 115 116 117 118 119 120 121 O O O O O O O O V V V V V -0.245878 -0.232791 -0.226561 -0.223974 -0.216328 -0.209092 -0.187068 -0.180019 -0.110786 -0.091299 -0.080608 -0.077469 -0.042724 2.539956 3.182729 3.098208 2.880058 2.053385 1.433989 4.944702 1.818970 1.668586 1.624982 1.714702 1.598339 1.641801 beta 109 110 111 112 113 114 115 116 117 118 119 120 121 O O O O O V V V V V V V V -0.221112 -0.212379 -0.203031 -0.194217 -0.181648 -0.109958 -0.095094 -0.090854 -0.078382 -0.074387 -0.065730 -0.041861 -0.039330 2.185924 2.443649 4.738697 6.114911 1.973682 1.719254 5.328919 1.703398 1.836878 3.882508 6.061928 3.882559 5.460826 1.479145239984D+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 Co O C O C C C C C N C C C C C C C O N C H H H H H H H H C C N C C N C C C N N C H H H H H H 59 17 13 17 13 13 13 13 13 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 0.00000 0.00487 0.00328 0.06284 0.00049 -0.00014 0.00042 -0.00005 0.00176 0.00605 0.00622 0.00069 -0.00114 0.00147 0.00007 0.00593 0.00039 0.08299 0.07735 -0.00053 0.00001 -0.00006 0.00016 0.00039 0.00007 -0.00016 0.00024 -0.00019 0.00196 0.00069 0.05728 -0.00197 -0.00234 0.07487 -0.00119 0.00195 -0.00051 0.00083 0.00070 -0.00038 0.00015 0.00094 0.00093 0.00015 0.00016 0.00012 0.00141 -0.98424 1.22866 -12.69856 0.18505 -0.05192 0.15816 -0.01869 0.65790 0.65123 2.33124 0.25718 -0.42676 0.55068 0.02578 2.22252 0.14738 -16.76980 8.33031 -0.19927 0.01014 -0.08722 0.23840 0.57641 0.09936 -0.24095 0.35920 -0.28161 0.73474 0.26024 6.16940 -0.73752 -0.87784 8.06359 -0.44434 0.72941 -0.19052 0.08972 0.07543 -0.14064 0.21686 1.40301 1.37913 0.22857 0.23812 0.17750 0.00050 -0.35120 0.43842 -4.53116 0.06603 -0.01853 0.05643 -0.00667 0.23476 0.23238 0.83185 0.09177 -0.15228 0.19650 0.00920 0.79305 0.05259 -5.98388 2.97246 -0.07110 0.00362 -0.03112 0.08507 0.20568 0.03545 -0.08598 0.12817 -0.10049 0.26217 0.09286 2.20139 -0.26317 -0.31324 2.87729 -0.15855 0.26027 -0.06798 0.03201 0.02692 -0.05018 0.07738 0.50063 0.49211 0.08156 0.08497 0.06334 0.00047 -0.32831 0.40984 -4.23578 0.06172 -0.01732 0.05276 -0.00623 0.21945 0.21723 0.77762 0.08579 -0.14235 0.18369 0.00860 0.74135 0.04916 -5.59380 2.77869 -0.06647 0.00338 -0.02910 0.07952 0.19227 0.03314 -0.08037 0.11982 -0.09394 0.24508 0.08681 2.05789 -0.24601 -0.29282 2.68972 -0.14822 0.24331 -0.06355 0.02993 0.02516 -0.04691 0.07234 0.46799 0.46003 0.07624 0.07943 0.05921 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 -0.283630 -0.014813 -0.005547 -0.110251 0.003885 0.002375 0.001649 0.005113 0.010890 0.014127 0.021028 0.002213 0.003476 -0.004193 0.000675 -0.011186 -0.001605 -0.156485 0.149300 0.023054 0.000432 0.001558 0.003111 0.005941 0.002345 0.000019 -0.001210 -0.004136 0.008010 0.010119 0.116007 0.030416 0.024576 0.009166 -0.009069 -0.002446 0.003397 0.011873 0.014504 0.008423 0.001858 -0.004099 -0.012482 -0.002420 0.000597 0.003462 0.278270 0.016454 0.022112 0.156631 0.003583 0.001843 -0.001450 -0.001445 -0.006929 -0.006685 -0.005350 0.001525 0.003919 -0.001562 0.006647 0.010509 0.028919 0.178071 -0.090307 -0.004227 0.002311 -0.000111 -0.001398 -0.002560 0.000290 0.001329 0.003044 0.009364 -0.005625 -0.016719 -0.061038 -0.020885 -0.022466 -0.058573 -0.016550 -0.004397 -0.008088 -0.007191 -0.007140 -0.007001 -0.002815 -0.011508 -0.009807 -0.002470 -0.001876 -0.002040 0.005361 -0.001640 -0.016565 -0.046380 -0.007469 -0.004217 -0.000200 -0.003669 -0.003961 -0.007442 -0.015678 -0.003737 -0.007395 0.005755 -0.007322 0.000678 -0.027314 -0.021586 -0.058993 -0.018827 -0.002743 -0.001447 -0.001713 -0.003380 -0.002634 -0.001347 -0.001835 -0.005228 -0.002385 0.006599 -0.054969 -0.009531 -0.002110 0.049407 0.025619 0.006842 0.004691 -0.004683 -0.007364 -0.001422 0.000956 0.015606 0.022289 0.004890 0.001280 -0.001421 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 0.084061 0.016730 0.017644 -0.036206 0.014638 0.005467 0.003016 0.002535 0.002602 -0.000996 -0.015529 -0.013670 -0.005390 -0.003566 -0.003470 -0.002514 -0.022269 0.061940 0.001244 0.016856 0.003707 0.002137 0.001122 -0.002420 -0.003723 -0.002545 -0.001205 0.001809 0.001468 0.007583 0.025278 0.000471 -0.004728 -0.035970 -0.002155 -0.001571 -0.001016 -0.004088 0.001161 0.001106 0.001219 0.003996 0.000996 -0.000543 -0.000732 0.000600 -0.212116 -0.000973 0.001636 -0.027854 0.000047 -0.001009 0.000445 -0.000830 -0.002394 -0.006234 -0.009110 -0.001427 -0.001486 0.000633 -0.001458 0.000730 -0.003019 -0.002588 -0.018153 -0.004637 0.000051 -0.000180 -0.000605 -0.001689 -0.000920 -0.000366 -0.000201 0.000059 -0.007635 -0.020048 -0.061392 0.003703 0.015166 0.114487 0.008004 0.007637 0.005476 0.010137 0.001863 -0.003110 -0.004327 -0.015965 -0.003003 0.001972 0.002651 -0.001498 0.202127 -0.010814 0.004269 0.100254 0.000124 -0.000178 -0.000735 0.000022 -0.000528 -0.000392 0.007127 0.002189 0.001532 -0.000044 0.002006 0.001017 0.006368 0.012133 -0.002727 -0.001239 0.000115 -0.000159 -0.000110 0.000390 0.000680 0.000518 0.000595 0.001306 -0.001045 -0.009163 -0.004227 -0.001954 -0.005557 -0.035625 -0.015181 -0.002976 -0.004067 -0.000893 0.000537 -0.002169 -0.001172 -0.007840 -0.010826 -0.002286 -0.000964 -0.000251 0.8283 -0.2402 0.5062 -0.5585 -0.4261 0.7117 -0.0447 0.8722 0.487 -0.4376 0.0508 0.3868 -55.264 6.416 48.848 -19.72 2.29 17.43 -18.434 2.14 16.294 1 Co 59 0.8859 -0.428 -0.1789 0.3002 0.2351 0.9244 0.3536 0.8727 -0.3368 -0.0227 -0.0047 0.0274 1.642 0.341 -1.983 0.586 0.122 -0.708 0.548 0.114 -0.661 2 O 17 0.0796 -0.1434 0.9865 0.8969 -0.4215 -0.1336 0.4349 0.8954 0.0951 -0.0171 -0.0141 0.0311 -2.288 -1.89 4.178 -0.817 -0.674 1.491 -0.763 -0.63 1.394 3 C 13 0.9323 -0.009 0.3615 -0.3338 -0.4059 0.8508 -0.1391 0.9139 0.3814 -0.1207 -0.0833 0.204 8.734 6.026 -14.76 3.117 2.15 -5.267 2.913 2.01 -4.923 4 O 17 -0.7033 0.7107 -0.0161 -0.0147 0.0082 0.9999 0.7107 0.7034 0.0047 -0.0109 -0.0075 0.0184 -1.463 -1.002 2.466 -0.522 -0.358 0.88 -0.488 -0.334 0.822 5 C 13 0.3432 -0.2685 0.9001 -0.5975 0.677 0.4297 0.7248 0.6852 -0.0719 -0.0045 -0.0031 0.0076 -0.61 -0.415 1.026 -0.218 -0.148 0.366 -0.204 -0.139 0.342 6 C 13 -0.5043 0.8263 0.2509 0.1315 -0.2137 0.968 0.8535 0.5212 -9.0E-4 -0.0035 0.0 0.0035 -0.471 0.003 0.468 -0.168 0.001 0.167 -0.157 0.001 0.156 7 C 13 0.1356 -0.1558 0.9784 -0.3001 0.9347 0.1905 0.9442 0.3195 -0.08 -0.0038 -0.0023 0.006 -0.508 -0.302 0.811 -0.181 -0.108 0.289 -0.17 -0.101 0.27 8 C 13 -0.1335 0.9892 0.0605 0.1617 -0.0385 0.9861 0.9778 0.1414 -0.1548 -0.0073 -0.0043 0.0116 -0.981 -0.581 1.563 -0.35 -0.207 0.558 -0.327 -0.194 0.521 9 C 13 0.2594 0.2416 0.9351 -0.0266 0.9696 -0.2431 0.9654 -0.0382 -0.2579 -0.0093 -0.0066 0.0158 -0.358 -0.253 0.611 -0.128 -0.09 0.218 -0.119 -0.084 0.204 10 N 14 0.0476 -0.4103 0.9107 0.4801 0.8089 0.3394 0.8759 -0.4211 -0.2355 -0.0194 -0.0116 0.0309 -2.599 -1.553 4.152 -0.927 -0.554 1.482 -0.867 -0.518 1.385 11 C 13 0.6915 0.7188 -0.0723 0.1429 -0.038 0.989 0.7081 -0.6942 -0.129 -0.0118 -0.004 0.0159 -1.59 -0.54 2.13 -0.567 -0.193 0.76 -0.53 -0.18 0.711 12 C 13 0.0888 -0.0899 0.992 0.7212 0.6927 -0.0018 -0.687 0.7156 0.1263 -0.0077 -0.0017 0.0094 -1.029 -0.228 1.257 -0.367 -0.081 0.448 -0.343 -0.076 0.419 13 C 13 0.8209 0.5697 -0.0397 -0.5656 0.8207 0.081 0.0788 -0.044 0.9959 -0.0067 9.0E-4 0.0058 -0.899 0.12 0.779 -0.321 0.043 0.278 -0.3 0.04 0.26 14 C 13 0.1269 -0.107 0.9861 0.899 0.4326 -0.0687 -0.4192 0.8952 0.1511 -0.0077 -9.0E-4 0.0086 -1.037 -0.119 1.156 -0.37 -0.042 0.412 -0.346 -0.04 0.385 15 C 13 0.9908 0.1162 -0.0689 0.0788 -0.0824 0.9935 -0.1097 0.9898 0.0908 -0.0115 7.0E-4 0.0109 -1.547 0.087 1.46 -0.552 0.031 0.521 -0.516 0.029 0.487 16 C 13 0.0297 -0.0996 0.9946 0.8857 0.4638 0.02 -0.4633 0.8803 0.102 -0.028 -0.0133 0.0414 -3.763 -1.789 5.552 -1.343 -0.638 1.981 -1.255 -0.597 1.852 17 C 13 0.9836 -0.1773 0.0321 -0.0412 -0.0477 0.998 0.1754 0.983 0.0543 -0.1677 -0.0221 0.1898 12.137 1.596 -13.733 4.331 0.57 -4.9 4.049 0.532 -4.581 18 O 17 0.0014 0.9962 0.0869 0.0865 -0.0867 0.9925 0.9963 0.0061 -0.0863 -0.0905 -0.0603 0.1509 -3.492 -2.327 5.819 -1.246 -0.83 2.076 -1.165 -0.776 1.941 19 N 14 0.136 -0.0705 0.9882 -0.4155 0.9014 0.1215 0.8994 0.4271 -0.0933 -0.0194 -0.0122 0.0315 -2.6 -1.632 4.232 -0.928 -0.582 1.51 -0.867 -0.544 1.412 20 C 13 0.0729 -0.0761 0.9944 0.7859 -0.6095 -0.1042 0.614 0.7891 0.0154 -0.0027 -0.0024 0.0052 -1.466 -1.307 2.773 -0.523 -0.466 0.99 -0.489 -0.436 0.925 21 H 1 -0.5359 0.8073 0.2471 0.1822 -0.1752 0.9675 0.8244 0.5635 -0.0532 -0.0016 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N305 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 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