Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 141 C1[X(C22H17CrN4O5)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 452.2552999999998 0 4 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,30,32,29,33,28;42,41,43,40,44,39;1;26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17.1,18.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:49CrO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1NNHHHHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;s40;s41;s42;s39s43;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423288/Gau-56914.inp" -scrdir="/localscratch/423288/" chk=Cr_oct_desorbed_6_OH_HSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Cr_oct_desorbed_6_OH/Cr_oct_desorbed_6_ 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 52 16 12 16 12 12 12 12 12 12 12 12 12 12 12 16 16 14 14 1 1 1 1 1 1 16 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 51.9405097 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 12.0000000 15.9949146 15.9949146 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 0 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 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= 103455 LenC2= 15726 LenP2D= 49303. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 584 RedAO= T EigKep= 8.10D-05 NBF= 584 NBsUse= 584 1.00D-06 EigRej= -1.00D+00 NBFU= 584 (5D, 7F) 20 21 22 23 24 25 27 34 35 36 37 38 45 46 47 48 49 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 15 29 30 31 32 33 40 41 42 43 44 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 4 16 17 26 6-31+g(d) 18 19 28 39 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 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 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 7 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 7 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 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 1 No pseudopotential on this center. 39 7 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 6 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 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 454 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 49 49 49 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 0 0 0 0 0 452.2552999999998 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,30,32,29,33,28;42,41,43,40,44,39;1;26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17.1,18.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:49CrO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1NNHHHHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;s40;s41;s42;s39s43;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.052779 0.000000 2.853862 1.241700 0.000000 1.997678 2.254499 1.307148 0.000000 2.889677 2.401972 1.506045 2.362241 0.000000 4.223782 2.982698 2.585691 3.679765 1.390402 0.000000 4.766294 4.368370 3.823718 4.736623 2.388111 1.400041 0.000000 4.275155 5.093031 4.249951 4.830419 2.754473 2.427104 1.395830 0.000000 2.959925 4.725870 3.650971 3.882898 2.352837 2.780796 2.407869 1.402091 0.000000 3.015239 5.880158 4.699247 4.559348 3.636969 4.248731 3.812433 2.573292 1.476294 0.000000 4.369793 7.175527 6.027559 5.945056 4.850573 5.213732 4.453449 3.065190 2.516127 1.394700 0.000000 4.981472 8.268813 7.070412 6.782739 6.035363 6.536937 5.839750 4.455410 3.777299 2.402922 1.393826 0.000000 4.511788 8.235128 6.998113 6.464340 6.213480 6.974270 6.526643 5.213187 4.217516 2.742843 2.398154 1.390675 0.000000 3.213855 7.104506 5.865005 5.203061 5.284251 6.241896 6.060276 4.895945 3.655703 2.337795 2.756239 2.412594 1.401114 0.000000 3.500276 7.544258 6.344848 5.425352 6.097169 7.230518 7.264999 6.218237 4.889676 3.740825 4.278085 3.795163 2.513582 1.523907 0.000000 4.489835 8.524517 7.334157 6.351691 7.128368 8.263271 8.267804 7.178042 5.873319 4.648435 4.983829 4.254874 2.893246 2.370228 1.264685 0.000000 3.307918 7.167633 6.034685 5.059536 5.972030 7.171779 7.369134 6.466252 5.122525 4.208691 4.962703 4.680816 3.513211 2.383659 1.268466 2.266260 0.000000 2.202795 5.845157 4.606841 4.096696 3.939031 4.899496 4.799424 3.738639 2.406435 1.368965 2.418827 2.799875 2.404367 1.350722 2.487860 3.492739 2.903474 0.000000 2.029423 3.523157 2.370092 2.551598 1.344000 2.382182 2.738644 2.373342 1.343215 2.360591 3.662542 4.758872 4.872223 3.955257 4.860347 5.888925 4.864362 2.606246 0.000000 5.034934 2.765678 2.845936 4.108075 2.152054 1.083375 2.176433 3.419202 3.863743 5.329458 6.288742 7.618531 8.049154 7.279513 8.203174 9.239476 8.072837 5.931061 3.359274 0.000000 5.850538 5.091345 4.729348 5.737412 3.377730 2.157070 1.084408 2.148795 3.392249 4.711071 5.144620 6.535696 7.358275 7.012390 8.272027 9.262170 8.399052 5.794801 3.823031 2.514355 0.000000 5.127697 6.167150 5.331296 5.868960 3.837323 3.408791 2.155290 1.082872 2.168003 2.853581 2.820092 4.174801 5.173425 5.148040 6.582101 7.473604 6.950532 4.180549 3.357890 4.318902 2.476691 0.000000 5.147133 7.456383 6.393835 6.513427 5.064527 5.136131 4.133470 2.764897 2.749965 2.154652 1.082902 2.157547 3.387317 3.838759 5.360333 6.050745 6.013086 3.392834 4.058190 6.166375 4.628158 2.165896 0.000000 6.063229 9.265615 8.084481 7.845086 6.982197 7.363165 6.528509 5.133515 4.666271 3.391499 2.155600 1.084552 2.156830 3.402455 4.667706 4.959090 5.597402 3.884424 5.745443 8.434023 7.105572 4.651676 2.494106 0.000000 5.353461 9.205050 7.964104 7.338025 7.253044 8.049384 7.607878 6.286863 5.299000 3.825370 3.393001 2.162946 1.083299 2.146624 2.681314 2.652260 3.747639 3.368766 5.909184 9.121691 8.428508 6.200582 4.303365 2.509751 0.000000 1.893003 5.043667 4.059940 2.810925 4.588606 5.971526 6.636280 6.160778 4.818970 4.592660 5.816963 6.079417 5.220797 3.832036 3.303034 4.036512 2.813056 3.419761 3.910611 6.659512 7.718503 6.977998 6.731918 7.138262 5.778302 0.000000 2.353806 5.858093 4.827853 3.645149 5.182987 6.533148 7.060598 6.436083 5.055961 4.577659 5.681115 5.751236 4.747579 3.383326 2.570555 3.327041 1.913686 3.275515 4.339035 7.293868 8.140925 7.157759 6.667501 6.777755 5.184335 0.978916 0.000000 2.120550 4.778868 3.708784 2.979306 3.692388 4.834436 5.255020 4.724143 3.556121 3.496043 4.586511 5.107797 4.714406 3.677696 4.063110 4.575695 4.421913 2.934338 2.940265 5.613528 6.267637 5.461392 5.292260 6.089533 5.482825 2.858152 3.423386 0.000000 3.088382 4.558394 3.664461 3.332277 3.541864 4.423955 4.842058 4.521127 3.669487 3.968417 4.951164 5.675657 5.565502 4.715788 5.318855 5.797512 5.726837 3.838492 3.126289 5.094144 5.746948 5.258226 5.423037 6.573654 6.397082 4.065876 4.724356 1.350485 0.000000 4.402477 5.693662 4.936058 4.636274 4.807669 5.507916 5.799478 5.466145 4.772532 4.937523 5.673411 6.267347 6.200283 5.546050 6.124642 6.360673 6.705537 4.877304 4.434387 6.105468 6.583258 6.052265 6.066208 7.036626 6.925050 5.143088 5.758382 2.402889 1.391601 0.000000 4.911023 6.830142 6.000052 5.461987 5.929673 6.744062 6.967974 6.446047 5.607416 5.424961 6.022685 6.316189 6.056440 5.490854 5.862020 5.820435 6.582980 5.149113 5.349818 7.409401 7.785345 6.937779 6.542205 7.021982 6.593557 5.266020 5.744243 2.793886 2.402286 1.395813 0.000000 4.332592 6.974400 6.016952 5.233522 6.013431 7.020884 7.263119 6.586523 5.520816 5.066340 5.706724 5.783810 5.245652 4.584402 4.695876 4.542839 5.432494 4.478650 5.227756 7.780061 8.183771 7.090897 6.422374 6.547079 5.668071 4.352033 4.679215 2.403463 2.740873 2.401215 1.396012 0.000000 2.992224 6.036843 4.986448 4.097136 5.017327 6.158197 6.478999 5.792536 4.577879 4.128809 4.995425 5.163243 4.525006 3.586688 3.656803 3.804700 4.228076 3.341586 4.148367 6.960493 7.478951 6.396977 5.813321 6.072863 5.068296 3.042048 3.379666 1.351711 2.321875 2.740273 2.401600 1.390810 0.000000 3.136762 3.711539 2.903131 2.938640 2.691326 3.449602 3.995557 3.931860 3.283693 3.980684 5.037438 5.978498 6.025717 5.163634 5.885231 6.529546 6.157220 4.073888 2.617574 4.046097 4.873036 4.776137 5.367968 6.884043 6.953088 4.412340 5.132202 2.080158 1.082619 2.153864 3.390399 3.823157 3.289397 0.000000 5.228829 5.864504 5.273963 5.204257 5.095415 5.562103 5.828209 5.670477 5.223562 5.582795 6.244545 6.950611 7.044311 6.468781 7.148205 7.409361 7.720872 5.718383 4.938513 6.032071 6.476434 6.219950 6.473429 7.654895 7.804378 6.094776 6.757746 3.369343 2.142788 1.083935 2.169693 3.398161 3.823311 2.473329 0.000000 5.995513 7.753255 6.989350 6.495039 6.908395 7.633501 7.802500 7.294792 6.552836 6.348851 6.810231 7.031600 6.818106 6.387768 6.745358 6.565522 7.535070 6.137215 6.370278 8.257422 8.549088 7.709098 7.261616 7.631505 7.271587 6.288246 6.743263 3.878872 3.392890 2.161140 1.084988 2.161382 3.392223 4.299503 2.516825 0.000000 5.122961 7.974318 7.008526 6.139779 7.031077 8.064446 8.267658 7.512365 6.413564 5.785802 6.297637 6.148993 5.472808 4.930660 4.825004 4.385995 5.640320 5.097415 6.178734 8.844014 9.189773 7.951706 7.063147 6.827308 5.693563 4.862255 5.040787 3.370266 3.823991 3.398117 2.169796 1.084000 2.142417 4.905839 4.319630 2.516948 0.000000 2.945878 6.446353 5.355979 4.315534 5.446507 6.674311 6.997681 6.230102 4.908357 4.256937 5.114508 5.083604 4.190555 3.143614 2.816620 2.904303 3.339919 3.188009 4.475031 7.509939 8.035431 6.817493 6.054409 6.010845 4.599560 2.517272 2.597186 2.070088 3.281901 3.822152 3.396445 2.163902 1.082852 4.144624 4.904469 4.308289 2.489622 0.000000 2.120037 4.359358 3.389819 2.859729 3.440800 4.575197 5.126689 4.763544 3.672411 3.819595 5.063659 5.661676 5.212367 3.993887 4.122399 5.331721 3.378482 3.144476 2.890427 5.274725 6.125214 5.575877 5.773667 6.696942 5.997247 2.866835 2.928273 4.240091 5.114887 6.472345 7.028743 6.388818 5.013455 4.920072 7.222805 8.112609 7.087975 4.710358 0.000000 3.087131 5.298682 4.350128 4.064348 4.004447 4.869945 5.111163 4.593519 3.665491 3.656521 4.662842 5.215912 4.904274 3.930276 4.259171 5.522126 3.571841 3.218376 3.334142 5.637656 6.015279 5.218296 5.303966 6.159316 5.673714 3.986004 3.809947 5.109049 5.951718 7.282702 7.828417 7.178611 5.830844 5.732967 8.010987 8.896587 7.840060 5.489977 1.350304 0.000000 4.401091 6.051309 5.292252 5.106373 5.035900 5.734762 5.977919 5.593646 4.869915 4.915043 5.773597 6.264644 5.973904 5.117394 5.307622 6.542925 4.462957 4.551915 4.577345 6.366273 6.760180 6.145791 6.325691 7.114950 6.643854 5.064565 4.820938 6.468631 7.298894 8.646225 9.207655 8.535425 7.174083 7.019309 9.351797 10.279000 9.166823 6.768717 2.401272 1.391549 0.000000 4.908591 5.973489 5.421017 5.193634 5.518056 6.271132 6.765993 6.592561 5.859819 6.046033 7.030804 7.538168 7.140942 6.145708 6.103184 7.299433 5.079213 5.555866 5.301381 6.728317 7.543316 7.261858 7.603218 8.430715 7.776681 5.241921 5.083154 7.029055 7.862543 9.236486 9.818336 9.135271 7.748411 7.546785 9.935618 10.902125 9.766065 7.313959 2.790922 2.401964 1.395666 0.000000 4.330451 5.116966 4.645362 4.268556 5.097991 6.027829 6.769821 6.707400 5.853706 6.138806 7.302966 7.855046 7.353503 6.176496 5.992911 7.140900 4.925346 5.499581 5.012347 6.408221 7.627195 7.523888 7.941268 8.836737 8.014640 4.405122 4.421468 6.393365 7.219270 8.582683 9.164317 8.499217 7.122846 6.919385 9.283409 10.243961 9.144727 6.717791 2.401573 2.741931 2.402046 1.396150 0.000000 2.989550 4.242626 3.566480 2.988200 4.081941 5.203439 5.993006 5.863063 4.863792 5.144451 6.410819 6.995246 6.468118 5.197663 5.061858 6.196464 4.116579 4.424438 3.894267 5.685933 6.948553 6.743691 7.102430 8.031899 7.184887 3.137272 3.306924 5.017160 5.858072 7.210575 7.779602 7.137055 5.769828 5.615685 7.934854 8.857925 7.814893 5.428741 1.351424 2.324129 2.741967 2.401930 1.390986 0.000000 3.131178 5.720802 4.667809 4.441502 4.008654 4.768102 4.731220 3.963890 3.036100 2.788266 3.647222 4.197010 4.024384 3.233448 3.881627 5.127092 3.493048 2.545508 3.090994 5.667021 5.618853 4.439189 4.289280 5.112261 4.851043 4.284872 4.052681 4.903916 5.707145 6.967571 7.478222 6.855650 5.578582 5.542607 7.688439 8.514755 7.504890 5.290012 2.078431 1.082948 2.157146 3.392298 3.824424 3.289938 0.000000 5.228454 6.927527 6.164230 6.065581 5.715206 6.247612 6.279099 5.810953 5.240316 5.187483 5.816687 6.239860 6.068429 5.433981 5.736356 6.942547 4.994773 4.988613 5.200299 6.904274 6.958876 6.193293 6.278828 6.969700 6.687102 5.982887 5.657103 7.217611 8.023136 9.340031 9.888525 9.218929 7.889755 7.742026 10.028828 10.941854 9.824957 7.478134 3.368483 2.143187 1.083959 2.169294 3.398650 3.825084 2.478856 0.000000 5.993269 6.809535 6.367775 6.203691 6.471978 7.118965 7.586741 7.465797 6.829813 7.021216 7.929992 8.405808 8.028733 7.103370 7.023563 8.194651 5.966412 6.574866 6.323460 7.500273 8.284736 8.083933 8.457284 9.245393 8.614610 6.258759 6.062798 8.113661 8.937912 10.314926 10.903011 10.209553 8.821184 8.595830 11.000730 11.986763 10.822696 8.358944 3.875918 3.392403 2.160643 1.084996 2.161176 3.392337 4.301920 2.515674 0.000000 5.121649 5.405959 5.141737 4.761189 5.813287 6.725236 7.587971 7.642153 6.814162 7.158085 8.354631 8.906307 8.360378 7.144504 6.843949 7.932431 5.723731 6.482267 5.877540 6.973409 8.417411 8.498889 8.992992 9.898061 8.992160 4.956964 5.036896 7.096400 7.892835 9.234384 9.816309 9.159106 7.806353 7.578740 9.914188 10.883058 9.788452 7.395692 3.369101 3.825091 3.398504 2.169586 1.083990 2.142853 4.907096 4.319369 2.516055 0.000000 2.942074 3.829997 3.260752 2.470073 4.133773 5.349958 6.303676 6.266868 5.228537 5.569571 6.906846 7.499742 6.914112 5.566787 5.322232 6.346561 4.428797 4.777066 4.083426 5.743493 7.282366 7.219983 7.619986 8.567499 7.620995 2.738006 3.157473 4.716372 5.516386 6.817540 7.372238 6.763762 5.450002 5.309196 7.531609 8.428192 7.444653 5.162952 2.070700 3.283932 3.823843 3.397195 2.164757 1.082767 4.144098 4.906275 4.308929 2.491341 0.000000 C22H17CrN4O5(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 0 452.2552999999998 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,30,32,29,33,28;42,41,43,40,44,39;1;26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17.1,18.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:49CrO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1NNHHHHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;s40;s41;s42;s39s43;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1672585 0.1456167 0.1224311 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= 603 604 604 606 606 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1530.21509396692 -1530.20823771857 0.006856248344 -1530.23841566333 -0.030177944753 -1530.09137376487 0.147041898460 -1530.23914281227 -0.147769047403 -1530.25257905976 -0.013436247490 -1530.25470787074 -0.002128810984 -1530.25474533008 -0.000037459334 -1530.25475551449 -0.000010184410 -1530.25475727269 -0.000001758203 -1530.25475782597 -0.000000553282 -1530.25475802683 -0.000000200859 -1530.25475806610 -0.000000039267 -1530.25475809380 -0.000000027701 -1530.25475810076 -0.000000006959 -1530.25475810250 -0.000000001744 -1530.25475810333 -0.000000000829 -1530.25475810356 -0.000000000231 -1530.25475810362 -0.000000000062 -1530.25475810362 0.000000000008 -1530.25475810 20 3.7835 1.477528946391e+03 -1.069649785364e+04 4.119591480713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1188537 IEndB= 1188537 NGot= 13421772800 MDV= 13420973508 LenX= 13420973508 LenY= 13420588488 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. 3.7835 alpha 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O V V V V V -0.257000 -0.240428 -0.238472 -0.226801 -0.203102 -0.199790 -0.194912 -0.183530 -0.111841 -0.098723 -0.076022 -0.073039 -0.066678 2.595384 3.728760 2.637259 4.223443 2.396665 2.304476 3.396757 2.417053 1.716413 1.645733 4.051411 2.536815 1.857533 beta 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O V V V V V V V V -0.238185 -0.218614 -0.203149 -0.199444 -0.183447 -0.119283 -0.101508 -0.084990 -0.073208 -0.066581 -0.048744 -0.041494 -0.037194 2.403994 2.251168 2.338116 2.283873 2.400919 1.712271 1.678882 2.018893 1.825964 1.658643 1.622209 1.510414 3.937577 1.477528946391D+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 Cr O C O C C C C C C C C C C C O O N N H H H H H H O H N C C C C C H H H H H N C C C C C H H H H H 53 17 13 17 13 13 13 13 13 13 13 13 13 13 13 17 17 14 14 1 1 1 1 1 1 17 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 0.00284 0.00150 -0.00366 0.00392 -0.00359 0.00413 -0.00322 0.00512 -0.00044 -0.00091 0.00132 -0.00017 0.00457 0.00004 0.00041 -0.00001 -0.01484 -0.03132 0.00020 -0.00047 0.00021 -0.00019 -0.00017 0.00015 0.03358 0.00666 -0.03185 0.00232 -0.00241 0.00227 -0.00223 0.00279 -0.00050 -0.00002 -0.00026 0.00012 -0.00054 -0.03487 0.00235 -0.00232 0.00187 -0.00186 0.00302 -0.00045 -0.00005 -0.00021 0.00009 -0.00057 0.00073 -0.57350 0.56192 0.74032 1.46781 -1.34448 1.54690 -1.20513 1.91870 -0.16580 -0.34057 0.49398 -0.06246 1.71372 0.01632 -0.08191 0.00147 -1.59779 -3.37362 0.30155 -0.70641 0.31148 -0.28747 -0.26030 0.22406 -6.78573 9.91609 -3.42977 0.87068 -0.90383 0.84878 -0.83646 1.04506 -0.74844 -0.03219 -0.38688 0.17858 -0.81117 -3.75589 0.87887 -0.86807 0.70134 -0.69569 1.13108 -0.67254 -0.08134 -0.31567 0.13390 -0.85073 0.00026 -0.20464 0.20051 0.26416 0.52375 -0.47974 0.55197 -0.43002 0.68464 -0.05916 -0.12152 0.17627 -0.02229 0.61150 0.00583 -0.02923 0.00052 -0.57013 -1.20379 0.10760 -0.25207 0.11115 -0.10258 -0.09288 0.07995 -2.42132 3.53831 -1.22383 0.31068 -0.32251 0.30287 -0.29847 0.37290 -0.26706 -0.01149 -0.13805 0.06372 -0.28945 -1.34019 0.31360 -0.30975 0.25025 -0.24824 0.40360 -0.23998 -0.02902 -0.11264 0.04778 -0.30356 0.00024 -0.19130 0.18744 0.24694 0.48961 -0.44847 0.51599 -0.40199 0.64001 -0.05530 -0.11360 0.16477 -0.02083 0.57163 0.00545 -0.02732 0.00049 -0.53297 -1.12532 0.10059 -0.23563 0.10390 -0.09589 -0.08683 0.07474 -2.26347 3.30765 -1.14405 0.29043 -0.30148 0.28312 -0.27901 0.34860 -0.24965 -0.01074 -0.12905 0.05957 -0.27058 -1.25283 0.29316 -0.28956 0.23394 -0.23206 0.37729 -0.22434 -0.02713 -0.10530 0.04466 -0.28377 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 -0.097858 0.042690 -0.002948 0.013878 0.005758 -0.008983 0.009773 -0.010410 -0.003282 -0.006765 -0.002891 0.003039 0.000226 0.004046 -0.003267 -0.002983 -0.009550 -0.009643 -0.042832 -0.002037 -0.002294 -0.003200 -0.002416 -0.000592 -0.000406 0.459503 -0.029901 0.029633 0.002419 0.005285 -0.000427 0.011563 0.021482 -0.005714 0.001613 0.003677 0.005856 0.023644 0.024123 0.007102 0.004729 0.001800 0.009609 0.021567 -0.004340 0.001822 0.003375 0.005084 0.018915 0.064272 0.012444 0.023977 -0.033703 0.011641 0.003498 -0.001127 -0.001788 -0.013641 -0.015824 -0.003488 -0.002450 -0.000654 0.003038 0.012954 0.004939 0.021980 -0.003362 0.000473 0.002533 0.000111 -0.001991 -0.003052 -0.001357 0.001143 -0.111843 0.038610 0.002695 -0.000558 0.003113 -0.007663 -0.002195 -0.016709 0.018158 0.001393 -0.001667 -0.003116 -0.013287 -0.018388 0.000473 -0.003976 0.004423 -0.006731 -0.004557 -0.002493 -0.000650 -0.000876 -0.002510 -0.015941 0.033586 -0.055134 -0.021029 0.019825 -0.017399 0.005485 -0.008645 0.012199 0.016923 0.022589 0.006379 -0.000589 0.000428 -0.007084 -0.009687 -0.001957 -0.012431 0.013006 0.042360 -0.000496 0.002183 0.005190 0.005469 0.001949 -0.000736 -0.347660 -0.008709 -0.032327 -0.001862 -0.008398 0.008090 -0.009368 -0.004773 -0.012444 -0.003006 -0.002010 -0.002740 -0.010357 -0.005735 -0.007575 -0.000753 -0.006222 -0.002878 -0.017010 0.006833 -0.001172 -0.002500 -0.002574 -0.002974 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 0.043898 -0.063235 0.023652 -0.039683 -0.002023 0.011421 -0.016696 0.007432 -0.017022 -0.002019 -0.000497 -0.004078 0.004483 0.009967 0.012705 0.003706 0.008626 0.030109 0.034912 0.003130 0.000488 0.000308 0.000188 0.001072 0.003249 -0.053456 0.009194 -0.019973 -0.019153 -0.006739 -0.002836 -0.002502 0.000384 -0.015268 -0.004340 -0.002741 -0.000448 0.011887 -0.019720 -0.009838 -0.007164 0.000982 -0.006606 -0.005841 -0.010415 -0.003331 -0.002593 -0.002399 -0.003353 -0.009975 -0.005124 -0.000188 -0.007818 0.011128 0.000489 0.008240 -0.001831 0.003654 -0.009700 -0.003073 -0.001126 -0.004983 -0.001408 -0.001514 -0.006550 0.001782 -0.030632 0.003842 0.001862 0.001971 -0.000149 -0.002656 -0.002580 -0.002427 -0.035323 0.005330 0.006554 -0.005692 0.001670 -0.003584 0.003824 0.006928 -0.002504 -0.000195 0.000498 0.002142 0.014141 0.004696 0.017046 0.002631 0.003771 -0.002939 -0.007901 0.013845 0.002860 0.000880 -0.002087 -0.021267 -0.074482 -0.027772 -0.000721 -0.018900 0.014171 0.008162 0.001153 0.007129 0.007816 -0.009944 -0.003015 -0.005131 -0.004522 -0.016120 -0.003204 0.008461 -0.001662 -0.025082 0.040593 0.003885 0.004421 0.002830 -0.000323 -0.002230 -0.002865 -0.121264 0.037812 0.007350 -0.002759 0.002485 -0.005368 0.002674 -0.010410 0.005695 0.000270 -0.000514 -0.000010 0.005265 -0.012776 -0.001729 -0.005118 0.005386 -0.002292 0.007720 -0.014914 -0.002031 -0.000084 0.000550 0.002583 0.9586 -0.2745 -0.076 0.2251 0.5666 0.7927 0.1745 0.7769 -0.6049 -0.1096 -0.0225 0.1321 3.313 0.68 -3.993 1.182 0.242 -1.425 1.105 0.227 -1.332 1 Cr 53 0.301 0.4865 0.8202 0.5613 0.6049 -0.5648 0.7709 -0.6304 0.091 -0.0735 -0.0203 0.0938 5.318 1.469 -6.787 1.897 0.524 -2.422 1.774 0.49 -2.264 2 O 17 -0.0336 0.0337 0.9989 0.8639 -0.5016 0.046 0.5026 0.8644 -0.0122 -0.021 -0.0167 0.0377 -2.824 -2.24 5.064 -1.008 -0.799 1.807 -0.942 -0.747 1.689 3 C 13 0.4726 0.8471 0.243 -0.2918 -0.1097 0.9502 0.8315 -0.52 0.1953 -0.0613 0.0244 0.0369 4.433 -1.766 -2.667 1.582 -0.63 -0.952 1.479 -0.589 -0.89 4 O 17 -0.3218 -0.3413 0.8831 0.9152 -0.3513 0.1977 0.2428 0.8718 0.4254 -0.0269 0.0089 0.018 -3.614 1.199 2.414 -1.29 0.428 0.862 -1.205 0.4 0.805 5 C 13 0.8188 -0.5438 0.184 -0.4573 -0.4241 0.7817 0.3471 0.7242 0.5959 -0.0165 8.0E-4 0.0157 -2.209 0.103 2.105 -0.788 0.037 0.751 -0.737 0.034 0.702 6 C 13 0.5447 0.5984 -0.5876 0.2098 0.5811 0.7863 0.812 -0.5516 0.191 -0.0175 -0.0056 0.0231 -2.343 -0.751 3.093 -0.836 -0.268 1.104 -0.781 -0.25 1.032 7 C 13 0.8216 -0.5371 0.1912 0.5677 0.7401 -0.3604 0.052 0.4046 0.913 -0.0157 4.0E-4 0.0153 -2.106 0.059 2.047 -0.751 0.021 0.73 -0.703 0.02 0.683 8 C 13 0.5781 0.7945 -0.1859 0.8153 -0.5533 0.1705 -0.0327 0.2501 0.9677 -0.0279 0.009 0.0188 -3.738 1.212 2.525 -1.334 0.433 0.901 -1.247 0.404 0.842 9 C 13 0.3517 0.8904 0.289 0.9004 -0.4062 0.1559 -0.2562 -0.2054 0.9446 -0.0198 -0.0075 0.0274 -2.664 -1.011 3.674 -0.95 -0.361 1.311 -0.888 -0.337 1.226 10 C 13 0.5886 0.7317 0.3437 0.7673 -0.6395 0.0475 -0.2545 -0.2358 0.9379 -0.0053 -0.0027 0.008 -0.712 -0.358 1.07 -0.254 -0.128 0.382 -0.237 -0.119 0.357 11 C 13 0.3334 0.7544 0.5655 -0.5861 -0.304 0.7511 0.7385 -0.5818 0.3408 -0.0081 0.0024 0.0057 -1.087 0.318 0.769 -0.388 0.113 0.274 -0.362 0.106 0.257 12 C 13 -0.6588 0.752 0.0229 0.4648 0.3829 0.7984 -0.5916 -0.5366 0.6017 -0.0047 -0.0046 0.0094 -0.633 -0.623 1.256 -0.226 -0.222 0.448 -0.211 -0.208 0.419 13 C 13 -0.2136 0.6211 0.7541 0.8399 -0.2775 0.4665 0.499 0.733 -0.4624 -0.02 -0.0 0.02 -2.679 -0.004 2.683 -0.956 -0.001 0.957 -0.894 -0.001 0.895 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N52 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 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