Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 138 C1[X(C21H18N4NiO4)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 430.94249999999977 1 2 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;47,46/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;;2.1/rA:48NiO1C3O1C3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHO1OH/rB:;s2;s3;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;;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408850/Gau-89092.inp" -scrdir="/localscratch/408850/" chk=Ni_31a_24_OOH_LSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 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=-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/Ni_31a_24_OOH/Ni_31a_24_OOH.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 47 48 58 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 16 16 1 57.9353471 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 15.9949146 15.9949146 1.0078250 0 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 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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= 17578 NPrTT= 95421 LenC2= 14842 LenP2D= 45929. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 557 RedAO= T EigKep= 3.06D-04 NBF= 557 NBsUse= 557 1.00D-06 EigRej= -1.00D+00 NBFU= 557 (5D, 7F) 17 18 19 20 21 22 23 30 31 32 33 34 41 42 43 44 45 48 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 3.1300000000e+00 1.0000000000e+00 2 4 46 47 6-31+g(d) 15 16 24 35 6-31+g(d) 1 28 18 D and up 1 2 2 469.9324331 85.4236411 21.2674984 -10.00000000 -69.40848050 -12.09510200 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 162.1686097 176.5333232 68.9562010 13.5792838 3.00000000 22.02536180 443.01810880 145.56964110 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 69.0181506 275.5955596 47.1315453 12.9874075 5.00000000 4.98828240 256.69458530 78.47544500 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. 46 8 No pseudopotential on this center. 47 8 No pseudopotential on this center. 48 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 436 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 48 48 48 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.94249999999977 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;47,46/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;;2.1/rA:48NiO1C3O1C3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHO1OH/rB:;s2;s3;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;;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.149614 0.000000 2.942559 1.243623 0.000000 2.176636 2.258143 1.307950 0.000000 2.904017 2.392142 1.511180 2.383894 0.000000 4.230178 2.937379 2.576020 3.689595 1.393579 0.000000 4.753969 4.325686 3.822103 4.767242 2.391462 1.398969 0.000000 4.244401 5.068309 4.259976 4.884937 2.755158 2.424838 1.395889 0.000000 2.922601 4.719381 3.667976 3.950741 2.347610 2.775422 2.406676 1.402406 0.000000 2.964371 5.896220 4.731838 4.650596 3.639240 4.250228 3.815112 2.574558 1.482448 0.000000 4.318523 7.193736 6.064695 6.038410 4.861560 5.226457 4.469989 3.082108 2.533829 1.396617 0.000000 4.920618 8.290445 7.105380 6.874079 6.042311 6.548152 5.857228 4.473707 3.793520 2.407327 1.395368 0.000000 4.447721 8.264515 7.032614 6.552990 6.218117 6.984772 6.544627 5.232560 4.234491 2.754648 2.405421 1.394010 0.000000 3.140776 7.126760 5.887104 5.281409 5.271125 6.232371 6.055079 4.890601 3.649570 2.330048 2.741857 2.398152 1.394933 0.000000 2.139947 5.874381 4.640824 4.191171 3.935899 4.897097 4.797663 3.734295 2.403019 1.362567 2.407607 2.788812 2.402419 1.342923 0.000000 2.020835 3.530687 2.392299 2.616620 1.340067 2.381121 2.741173 2.375905 1.342369 2.367240 3.675601 4.768105 4.880392 3.945449 2.605942 0.000000 5.051933 2.700825 2.824278 4.094873 2.155671 1.083385 2.173481 3.416208 3.858407 5.331134 6.301380 7.629721 8.059402 7.270439 5.929745 3.358274 0.000000 5.837415 5.036986 4.722286 5.760471 3.381383 2.156632 1.084584 2.149836 3.392193 4.713784 5.162334 6.556135 7.379388 7.009005 5.793423 3.825746 2.510854 0.000000 5.088102 6.140544 5.342105 5.928302 3.838241 3.406638 2.154856 1.083116 2.170440 2.853499 2.837999 4.197542 5.197622 5.145317 4.175433 3.360974 4.315573 2.477194 0.000000 5.109156 7.477372 6.439142 6.611707 5.088365 5.161639 4.162332 2.793950 2.776646 2.158577 1.083296 2.156182 3.392270 3.824913 3.384838 4.081576 6.191834 4.657788 2.196026 0.000000 6.004040 9.285247 8.119507 7.936710 6.990005 7.375107 6.546713 5.152140 4.682253 3.393944 2.154351 1.084720 2.160116 3.390882 3.873525 5.755002 8.446046 7.127329 4.675373 2.486884 0.000000 5.290014 9.235853 7.997014 7.422970 7.256300 8.059519 7.626694 6.307426 5.316092 3.837585 3.400892 2.168370 1.083692 2.149752 3.369587 5.916297 9.131415 8.451215 6.227283 4.308166 2.516832 0.000000 3.206106 7.346499 6.122051 5.311280 5.759153 6.863813 6.859885 5.790363 4.469978 3.294057 3.825391 3.391282 2.162277 1.084124 2.067317 4.497726 7.853922 7.860701 6.142719 4.908147 4.304763 2.490168 0.000000 2.085348 5.451427 4.426215 3.246759 4.848273 6.221535 6.832881 6.295487 4.934960 4.610376 5.786471 5.962886 5.036893 3.657831 3.378974 4.103985 6.939539 7.914996 7.074583 6.739698 7.011455 5.541715 3.057368 0.000000 2.998063 6.534462 5.516018 4.426758 5.803080 7.122393 7.602697 6.933089 5.570912 5.004274 6.010158 5.957233 4.881402 3.621053 3.706084 4.944030 7.889932 8.668246 7.601097 7.019158 6.940483 5.203427 2.830917 1.350764 0.000000 4.328219 7.596091 6.668108 5.503831 7.105527 8.445217 8.977989 8.324415 6.959590 6.347496 7.280812 7.079869 5.885383 4.740635 5.023750 6.307286 9.165380 10.044703 8.984403 8.315091 8.002191 6.002975 3.797092 2.404939 1.391519 0.000000 4.876334 7.694839 6.877157 5.617470 7.546764 8.929924 9.608905 9.070716 7.701028 7.214152 8.230177 8.088612 6.893608 5.696513 5.886739 6.891268 9.559947 10.687638 9.811657 9.256926 9.034976 7.017966 4.737670 2.793970 2.400628 1.396454 0.000000 4.342170 6.753217 5.994239 4.694099 6.804626 8.196533 8.985287 8.571571 7.232353 6.932276 8.060033 8.091265 7.005536 5.714861 5.672190 6.286112 8.756300 10.060246 9.392227 9.037749 9.091204 7.278980 4.873050 2.403904 2.739771 2.402849 1.395872 0.000000 3.017259 5.573089 4.712901 3.412014 5.444713 6.836980 7.610897 7.216902 5.895447 5.701803 6.900544 7.088362 6.141263 4.786257 4.517211 4.917595 7.429344 8.685556 8.061409 7.831174 8.128478 6.585960 4.121409 1.349726 2.319797 2.741903 2.402276 1.392795 0.000000 2.993225 6.715151 5.645969 4.729644 5.682144 6.907354 7.226040 6.450718 5.130812 4.445850 5.343643 5.252511 4.230699 3.068590 3.219495 4.710503 7.743184 8.259890 7.023219 6.341146 6.205163 4.580258 2.429393 2.073490 1.084852 2.162270 3.395489 3.823887 3.283657 0.000000 5.136629 8.487430 7.553746 6.447167 7.899137 9.197111 9.643994 8.918845 7.577076 6.852944 7.658037 7.322349 6.090106 5.104674 5.556093 7.044366 9.946763 10.691238 9.502506 8.696788 8.166917 6.069205 4.154449 3.372836 2.145618 1.084111 2.169530 3.399051 3.825202 2.489020 0.000000 5.961017 8.653395 7.891051 6.627967 8.611386 9.994684 10.689637 10.151259 8.779960 8.258698 9.232588 9.012533 7.766890 6.637703 6.919745 7.975051 10.601842 11.767272 10.882340 10.272847 9.921638 7.787845 5.633381 3.879021 3.391414 2.161114 1.085052 2.160946 3.393133 4.306565 2.515190 0.000000 5.157601 7.091429 6.458760 5.168994 7.407294 8.783049 9.655965 9.330041 8.023021 7.805299 8.951833 9.011240 7.940413 6.661119 6.583188 7.010073 9.260253 10.717225 10.186630 9.908447 10.008248 8.204016 5.833653 3.371428 3.823048 3.399101 2.168951 1.084101 2.145901 4.906553 4.319219 2.515084 0.000000 3.032513 4.939378 4.156861 2.866716 5.016099 6.378652 7.247486 6.989328 5.746359 5.755777 7.007324 7.344265 6.533199 5.186894 4.721354 4.666541 6.889324 8.298396 7.890856 7.859672 8.394304 7.074834 4.680571 2.074261 3.284529 3.825004 3.394792 2.161066 1.083669 4.142461 4.907763 4.305569 2.486226 0.000000 2.105779 4.447556 3.510083 3.094203 3.495587 4.591807 5.107137 4.728970 3.666314 3.823495 5.040586 5.647760 5.241391 4.073495 3.220799 2.947775 5.296535 6.091826 5.517274 5.735082 6.667927 6.033651 4.122888 2.935709 3.161031 4.378606 5.204928 5.050648 4.016823 2.785172 4.915690 6.203213 5.962389 4.333593 0.000000 3.072442 5.346838 4.450562 4.283341 4.051904 4.866195 5.066345 4.542097 3.668530 3.692241 4.659474 5.242896 5.008614 4.107267 3.367271 3.404355 5.632382 5.947379 5.135031 5.260859 6.160921 5.793892 4.349284 4.007850 3.922360 5.102662 6.139844 6.184166 5.214803 3.202473 5.409465 7.093280 7.155379 5.603909 1.347958 0.000000 4.388016 6.071680 5.376929 5.313778 5.072009 5.710008 5.908057 5.526704 4.870214 4.960646 5.781327 6.316621 6.120448 5.336801 4.716895 4.641115 6.334827 6.657686 6.042299 6.280085 7.137765 6.818311 5.521361 5.072794 4.792322 5.763734 6.832234 7.025783 6.212219 4.056628 5.894660 7.683256 7.984609 6.665896 2.401796 1.392942 0.000000 4.894509 5.988529 5.494861 5.381650 5.545094 6.240419 6.693363 6.524261 5.850748 6.078514 7.031573 7.577513 7.264514 6.335753 5.694988 5.350948 6.691021 7.439178 7.160902 7.558784 8.445101 7.928451 6.351636 5.260813 4.994346 5.762782 6.672635 6.865737 6.200971 4.483555 5.905003 7.435635 7.739344 6.656556 2.791088 2.402010 1.396118 0.000000 4.318011 5.158814 4.723759 4.443825 5.126323 6.011574 6.717117 6.652032 5.839453 6.152605 7.291154 7.865995 7.424802 6.303539 5.595799 5.050659 6.391545 7.552123 7.442345 7.901204 8.828833 8.104325 6.183177 4.453288 4.384138 5.094782 5.778775 5.814424 5.182844 4.168756 5.426179 6.548475 6.598995 5.576920 2.403136 2.742159 2.403674 1.396522 0.000000 2.975647 4.327758 3.669784 3.189058 4.121045 5.209033 5.964083 5.821643 4.847493 5.140724 6.385048 6.978061 6.490343 5.264816 4.481677 3.929509 5.698323 6.905886 6.680137 7.062741 8.000805 7.215821 5.135380 3.217481 3.426915 4.357587 4.983684 4.817157 3.982185 3.334785 4.908866 5.888975 5.627584 4.304655 1.349871 2.320120 2.740879 2.401010 1.392109 0.000000 3.114453 5.764941 4.763341 4.650556 4.055592 4.766580 4.689597 3.913746 3.046733 2.836297 3.647014 4.232691 4.146522 3.432194 2.719117 3.166256 5.663255 5.554445 4.354080 4.241377 5.118206 4.985503 3.898656 4.292659 4.217882 5.474355 6.572877 6.612978 5.575579 3.381737 5.757385 7.552278 7.608111 5.935678 2.074429 1.084235 2.161098 3.394876 3.825843 3.285512 0.000000 5.217464 6.933069 6.243249 6.271098 5.749957 6.215837 6.199333 5.739702 5.248322 5.250248 5.839788 6.320723 6.259636 5.695960 5.178739 5.269467 6.861512 6.839055 6.079678 6.234133 7.017007 6.914521 5.983727 5.976370 5.598113 6.543978 7.700630 7.978396 7.175724 4.742846 6.554285 8.525068 8.966392 7.652495 3.369900 2.146750 1.084143 2.169055 3.399713 3.824227 2.486837 0.000000 5.979353 6.805748 6.430095 6.380152 6.492574 7.077056 7.501705 7.390438 6.820170 7.059168 7.936532 8.458335 8.174043 7.314606 6.724154 6.370939 7.447624 8.162366 7.973501 8.411873 9.271636 8.795011 7.323123 6.268681 5.913396 6.548427 7.451048 7.730644 7.165275 5.395582 6.576204 8.126643 8.577878 7.645059 3.876246 3.392830 2.160783 1.085158 2.161266 3.391983 4.305433 2.514437 0.000000 5.111324 5.443362 5.206874 4.905677 5.834906 6.706218 7.534734 7.586933 6.796436 7.167109 8.340881 8.913097 8.422571 7.257554 6.565727 5.907020 6.954042 8.342301 8.418901 8.953958 9.887548 9.072357 7.052218 5.011673 4.961531 5.457416 5.953043 5.975978 5.515165 4.915382 5.783092 6.608396 6.640146 5.882512 3.371572 3.825528 3.399799 2.169644 1.084169 2.146357 4.908685 4.319616 2.515351 0.000000 2.932145 3.950321 3.366233 2.642348 4.172963 5.371188 6.295105 6.240070 5.210409 5.551244 6.873588 7.462166 6.893533 5.573682 4.789349 4.104597 5.777311 7.266913 7.175804 7.586525 8.521558 7.601421 5.331730 2.858523 3.352126 4.163069 4.492347 4.100440 3.283309 3.596306 4.886530 5.390965 4.789754 3.489280 2.071352 3.282208 3.824773 3.397341 2.165270 1.084726 4.141019 4.907478 4.309315 2.493823 0.000000 2.193640 4.790899 3.691884 2.889762 3.735186 4.927306 5.414547 4.919558 3.724840 3.669797 4.795643 5.277486 4.799285 3.672602 2.987648 3.018394 5.682835 6.439495 5.688384 5.541628 6.278588 5.536527 3.687695 2.978392 4.135627 5.208134 5.351753 4.475965 3.198702 4.448157 6.141703 6.365810 4.997677 2.742697 4.293567 5.220410 6.566714 7.073358 6.385846 4.999842 5.063425 7.346879 8.156238 7.054415 4.639058 0.000000 2.944413 4.177216 3.311272 2.566186 3.735809 4.871315 5.612339 5.435067 4.425344 4.723781 5.896935 6.514159 6.116878 4.986660 4.195428 3.487507 5.410204 6.581685 6.309535 6.524647 7.503170 6.866292 4.971204 3.634623 4.941454 5.900604 5.789668 4.671476 3.442954 5.404562 6.918273 6.753761 4.950253 2.605654 4.882003 5.956194 7.228358 7.554066 6.699624 5.327572 5.952027 8.087413 8.613387 7.222706 4.761374 1.331756 0.000000 2.573279 3.242757 2.394849 1.582636 3.104403 4.319072 5.241841 5.222008 4.240368 4.746047 6.038815 6.768911 6.401259 5.185093 4.239446 3.085940 4.778774 6.225312 6.192285 6.642070 7.800497 7.211359 5.178580 3.412578 4.744805 5.747282 5.674267 4.563884 3.275625 5.188598 6.767568 6.662382 4.885136 2.431316 4.244747 5.391823 6.581069 6.790933 5.877429 4.541702 5.534511 7.489649 7.826120 6.351011 3.934430 1.860735 1.029583 0.000000 C21H18N4NiO4(1+,2) 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 0 430.94249999999977 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;47,46/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;;2.1/rA:48NiO1C3O1C3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHO1OH/rB:;s2;s3;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;;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1863689 0.1465657 0.1317471 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= 575 575 576 578 578 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1500.20782162887 -1500.21547048677 -0.007648857892 -1500.21505521632 0.000415270451 -1500.21602945828 -0.000974241960 -1500.21604880344 -0.000019345168 -1500.21605140980 -0.000002606360 -1500.21605248977 -0.000001079964 -1500.21605259912 -0.000000109351 -1500.21605264863 -0.000000049514 -1500.21605266414 -0.000000015509 -1500.21605267361 -0.000000009465 -1500.21605268090 -0.000000007294 -1500.21605268591 -0.000000005009 -1500.21605268795 -0.000000002038 -1500.21605268904 -0.000000001088 -1500.21605268932 -0.000000000280 -1500.21605268946 -0.000000000139 -1500.21605268946 -0.000000000008 -1500.21605268948 -0.000000000021 -1500.21605268949 -0.000000000001 -1500.21605269008 -0.000000000593 -1500.21605269010 -0.000000000022 -1500.21605269012 -0.000000000017 -1500.21605269010 0.000000000017 -1500.21605269 24 1.7578 1.427248454105e+03 -1.014202952900e+04 3.884188995394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1081811 IEndB= 1081811 NGot= 13421772800 MDV= 13421045086 LenX= 13421045086 LenY= 13420695214 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. 1.7578 alpha 106 107 108 109 110 111 112 113 114 115 116 O O O O O O V V V V V -0.293113 -0.276928 -0.272980 -0.269630 -0.260027 -0.252523 -0.147537 -0.082702 -0.072978 -0.048397 -0.046512 2.603633 1.191829 1.246488 3.882628 1.371519 4.341654 2.657249 1.646016 1.594318 1.585809 1.555777 beta 106 107 108 109 110 111 112 113 114 115 116 O O O O O V V V V V V -0.290393 -0.285514 -0.276859 -0.272857 -0.259595 -0.083622 -0.074533 -0.066693 -0.055638 -0.046919 -0.045474 3.357214 3.183673 1.163995 1.172248 1.301893 2.370248 2.710330 6.141608 7.310028 1.872473 1.586538 1.427248454105D+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 Ni 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 O O H 61 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 17 17 1 0.00000 0.00242 -0.00093 0.05160 -0.00186 0.00209 -0.00010 0.00223 -0.00166 -0.00076 0.00158 -0.00049 0.00264 -0.00124 0.09301 0.10148 0.00038 0.00005 0.00037 0.00037 0.00006 0.00020 0.00092 0.07627 -0.00141 0.00184 -0.00065 0.00272 0.00105 0.00072 0.00014 0.00008 0.00021 0.00085 0.11265 -0.00077 0.00308 -0.00095 0.00314 -0.00081 0.00092 0.00027 0.00011 0.00025 0.00099 -0.07755 -0.09077 0.00650 -0.00076 -1.46899 -1.04251 -31.28166 -2.09051 2.34713 -0.11213 2.50799 -1.86788 -0.85608 1.78021 -0.54760 2.96705 -1.39594 30.05129 32.79018 1.68238 0.22782 1.63963 1.65787 0.24934 0.87665 4.10942 24.64423 -1.58862 2.07029 -0.72698 3.05801 1.18267 3.22669 0.64222 0.34798 0.94742 3.82064 36.39756 -0.87054 3.45771 -1.06369 3.53261 -0.90560 4.09821 1.21763 0.47645 1.13067 4.41525 47.00804 55.02221 29.07585 -0.00027 -0.52417 -0.37200 -11.16208 -0.74595 0.83752 -0.04001 0.89491 -0.66651 -0.30547 0.63522 -0.19540 1.05872 -0.49810 10.72305 11.70035 0.60031 0.08129 0.58506 0.59157 0.08897 0.31281 1.46634 8.79367 -0.56686 0.73873 -0.25940 1.09117 0.42200 1.15136 0.22916 0.12417 0.33806 1.36330 12.98755 -0.31063 1.23380 -0.37955 1.26052 -0.32314 1.46234 0.43448 0.17001 0.40345 1.57547 16.77364 19.63329 10.37498 -0.00025 -0.49000 -0.34775 -10.43444 -0.69732 0.78292 -0.03740 0.83657 -0.62306 -0.28556 0.59381 -0.18266 0.98970 -0.46563 10.02403 10.93763 0.56118 0.07599 0.54692 0.55300 0.08317 0.29242 1.37075 8.22043 -0.52991 0.69058 -0.24249 1.02004 0.39450 1.07631 0.21422 0.11607 0.31603 1.27443 12.14092 -0.29038 1.15337 -0.35481 1.17835 -0.30207 1.36702 0.40616 0.15893 0.37715 1.47277 15.68019 18.35343 9.69866 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 0.081589 0.003107 0.002344 -0.116207 0.008288 0.006057 0.006581 0.008336 0.018663 0.018025 0.001245 0.001782 -0.003434 -0.004840 -0.021995 0.177855 0.001376 0.001836 0.003393 0.002069 -0.000033 -0.001306 -0.004163 0.144631 0.013681 0.006402 0.005924 0.006071 0.013003 0.003571 0.002273 0.001585 0.001002 -0.003196 -0.089822 -0.011122 -0.003910 -0.004260 -0.003209 -0.007342 -0.004912 -0.001653 -0.000983 -0.000779 -0.000234 -2.794726 -1.719049 0.011047 -0.020468 -0.003975 0.008972 0.158571 0.011266 -0.001904 0.000314 -0.004708 -0.000571 0.002239 0.001974 0.004906 0.006294 0.021499 0.092498 -0.089405 0.000735 -0.000526 -0.001210 0.000086 0.001239 0.003222 0.013344 -0.059832 -0.008906 -0.002118 -0.004132 -0.002369 -0.011295 -0.002016 -0.000881 -0.000737 -0.001055 -0.003863 -0.054360 -0.011605 -0.004036 -0.001872 -0.000451 0.004133 -0.006766 -0.001892 -0.000522 0.000734 0.006628 1.298414 0.812262 -0.040387 -0.061121 0.000868 -0.011316 -0.042363 -0.019554 -0.004153 -0.006895 -0.003628 -0.018092 -0.020265 -0.003219 -0.006688 -0.002860 -0.016658 -0.070503 -0.088450 -0.002111 -0.001310 -0.002183 -0.002155 -0.001206 -0.001916 -0.009180 -0.084800 -0.004775 -0.004285 -0.001792 -0.003701 -0.001708 -0.001555 -0.001392 -0.000847 0.000053 0.007059 0.144182 0.022727 0.007946 0.006132 0.003660 0.003210 0.011678 0.003546 0.001505 0.000045 -0.006394 1.496313 0.906787 0.029341 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 -0.042576 0.012669 0.008582 0.007697 0.014362 0.005593 0.001915 0.000416 -0.008026 -0.007922 -0.006154 -0.002377 -0.003788 0.002153 -0.116865 0.070354 0.002350 0.000650 -0.001173 -0.002272 -0.001014 -0.000060 0.005469 0.036047 0.009875 0.002784 0.001589 0.000387 -0.002067 0.009064 0.001726 0.000391 -0.000147 0.001880 -0.001524 -0.006735 0.001856 -0.004661 -0.000041 -0.016751 -0.002545 -0.000094 -0.000375 -0.001843 -0.012364 -0.209259 -0.130706 0.004062 -0.081231 -0.017756 -0.001402 0.000224 0.001847 0.001743 -0.000832 -0.000546 -0.006488 -0.003677 -0.000736 -0.000846 -0.000348 -0.000481 -0.023954 -0.017520 0.000922 0.000168 -0.000264 -0.000184 -0.000067 0.000015 0.000013 -0.014123 0.007491 0.001234 -0.001403 -0.003688 -0.017255 0.009604 0.001294 -0.000531 -0.002748 -0.018248 0.041844 -0.009867 0.000958 -0.000261 0.003615 0.006869 -0.008296 -0.001141 0.000292 0.001503 0.005740 0.065767 0.040454 -0.003222 -0.009547 -0.007938 0.010066 0.143905 0.004767 0.000613 0.001638 -0.000541 0.007319 0.004077 0.000917 0.001398 0.000975 0.004921 0.038126 -0.010146 0.000930 0.000170 0.000178 0.000169 0.000142 0.000147 0.000335 -0.008756 0.007548 -0.000548 0.002980 -0.001292 0.008060 0.007376 0.000669 0.000099 0.000353 0.005312 -0.105260 0.000736 -0.002922 -0.003389 -0.006389 -0.014133 0.004898 -0.000010 -0.001058 -0.002339 -0.007471 -0.134011 0.039587 0.069825 0.4353 0.3095 0.8454 0.0823 0.9215 -0.3797 0.8965 -0.2349 -0.3756 -0.1064 -0.0203 0.1268 5.084 0.971 -6.055 1.814 0.347 -2.161 1.696 0.324 -2.02 1 Ni 61 0.7355 -0.3706 0.5672 -0.0244 0.8221 0.5688 0.6771 0.4322 -0.5956 -0.017 -0.0098 0.0268 1.228 0.712 -1.94 0.438 0.254 -0.692 0.41 0.238 -0.647 2 O 17 0.2563 -0.4263 0.8675 0.8472 -0.3331 -0.4139 0.4654 0.841 0.2758 -0.0167 -3.0E-4 0.017 -2.238 -0.046 2.284 -0.798 -0.017 0.815 -0.746 -0.015 0.762 3 C 13 0.6497 -0.3627 0.6681 0.7599 0.287 -0.5832 0.0198 0.8866 0.4621 -0.1203 -0.1135 0.2337 8.703 8.211 -16.914 3.105 2.93 -6.035 2.903 2.739 -5.642 4 O 17 0.0145 -0.1559 0.9877 0.7504 -0.6511 -0.1138 0.6608 0.7428 0.1075 -0.0203 -0.0045 0.0247 -2.721 -0.598 3.319 -0.971 -0.213 1.184 -0.908 -0.199 1.107 5 C 13 -0.4624 0.7701 0.4394 0.0939 -0.4503 0.8879 0.8817 0.4519 0.1359 -0.0049 -0.0043 0.0092 -0.659 -0.574 1.233 -0.235 -0.205 0.44 -0.22 -0.192 0.411 6 C 13 0.0893 -0.2292 0.9693 -0.2504 0.9367 0.2446 0.964 0.2646 -0.0263 -0.0074 2.0E-4 0.0071 -0.988 0.031 0.957 -0.352 0.011 0.341 -0.329 0.01 0.319 7 C 13 -0.0135 0.9259 0.3775 0.0561 -0.3762 0.9248 0.9983 0.0337 -0.0469 -0.0049 -0.0034 0.0084 -0.662 -0.462 1.124 -0.236 -0.165 0.401 -0.221 -0.154 0.375 8 C 13 0.0939 -0.302 0.9487 0.4105 0.8798 0.2395 0.907 -0.367 -0.2066 -0.0211 -0.0023 0.0234 -2.827 -0.312 3.138 -1.009 -0.111 1.12 -0.943 -0.104 1.047 9 C 13 0.0621 -0.1511 0.9866 0.4045 0.9075 0.1136 0.9124 -0.392 -0.1175 -0.0211 -8.0E-4 0.0219 -2.834 -0.105 2.939 -1.011 -0.037 1.049 -0.945 -0.035 0.98 10 C 13 0.7208 0.6891 -0.0751 0.1267 -0.0244 0.9916 -0.6815 0.7242 0.1049 -0.0046 -0.0033 0.0079 -0.612 -0.448 1.06 -0.218 -0.16 0.378 -0.204 -0.149 0.354 11 C 13 0.0683 -0.1038 0.9923 0.8786 0.4774 -0.0105 -0.4726 0.8725 0.1238 -0.0069 5.0E-4 0.0064 -0.925 0.067 0.858 -0.33 0.024 0.306 -0.309 0.022 0.286 12 C 13 0.9459 0.3243 0.0068 0.0252 -0.0945 0.9952 -0.3233 0.9412 0.0976 -0.0047 -0.003 0.0077 -0.635 -0.397 1.033 -0.227 -0.142 0.369 -0.212 -0.133 0.345 13 C 13 0.0604 -0.1288 0.9898 0.9953 -0.0681 -0.0695 0.0763 0.9893 0.1241 -0.0173 -0.005 0.0223 -2.325 -0.665 2.99 -0.83 -0.237 1.067 -0.776 -0.222 0.997 14 C 13 0.8493 0.5279 0.009 0.0882 -0.1587 0.9834 -0.5205 0.8344 0.1813 -0.0949 -0.0788 0.1737 -3.659 -3.039 6.699 -1.306 -1.085 2.39 -1.221 -1.014 2.234 15 N 14 -0.2119 0.934 0.2876 0.1328 -0.2641 0.9553 0.9682 0.2406 -0.0681 -0.1085 -0.0881 0.1966 -4.184 -3.397 7.581 -1.493 -1.212 2.705 -1.396 -1.133 2.529 16 N 14 -0.109 -0.2059 0.9725 -0.6721 0.7361 0.0805 0.7324 0.6448 0.2186 -0.0024 -0.0013 0.0037 -1.287 -0.698 1.985 -0.459 -0.249 0.708 -0.429 -0.233 0.662 17 H 1 -0.0121 -0.1941 0.9809 -0.2582 0.9483 0.1845 0.966 0.2511 0.0616 -0.0013 -7.0E-4 0.002 -0.718 -0.358 1.075 -0.256 -0.128 0.384 -0.239 -0.119 0.359 18 H 1 0.013 -0.1596 0.9871 0.2393 0.959 0.1519 0.9709 -0.2342 -0.0507 -0.0022 -0.0015 0.0037 -1.182 -0.787 1.969 -0.422 -0.281 0.703 -0.394 -0.262 0.657 19 H 1 0.0068 -0.0679 0.9977 0.5492 0.834 0.0531 0.8357 -0.5476 -0.043 -0.0022 -0.0014 0.0036 -1.156 -0.747 1.903 -0.413 -0.267 0.679 -0.386 -0.249 0.635 20 H 1 0.0112 -0.0531 0.9985 0.8754 0.4831 0.0159 -0.4832 0.874 0.0519 -0.0012 -6.0E-4 0.0018 -0.648 -0.316 0.965 -0.231 -0.113 0.344 -0.216 -0.106 0.322 21 H 1 -0.0274 -0.0289 0.9992 0.9995 0.0123 0.0277 -0.0131 0.9995 0.0286 -0.0019 -0.0013 0.0032 -1.025 -0.697 1.722 -0.366 -0.249 0.614 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