Gaussian 16 10-Jun-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 103 103 230 230 2307 (5D, 7F) def2TZVP 303 C1[X(C66H36Ni)] RwB97XD def2TZVP SP #P wB97XD/def2TZVP Integral(Grid=Ultrafine) maxdisk=100GB SCRF(SMD, Solvent=Acetonitrile) 851.3996000000005 0 1 AuxInfo=1/0/N:62,65,61,66,55,64,56,63,38,41,37,40,4,5,39,42,36,29,3,10,1,2;50,53,49,54,47,52,48,51,22,35,19,33,7,6,21,34,20,32,18,15,17,16;46,59,45,60,44,57,43,58,25,26,24,23,8,9,31,28,30,27,11,12,14,13;103/E:3*(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22);/CRV:3*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3;/rA:103C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHNi/rB:s1;s1;s3;s4;;s6;;s8;s2s5;s8;s9;s12;s11s13;s6;s15;s16;s7s17;s17;s18;s20;s19s21;s13;s14;s24;s23;s12;s26s27;s10;s11;s25s30;s15;s16;s32;s33s34;s3;s1;s37;s36s38;s2;s40;s29s41;s30;s31;s43;s44s45;s21;s20;s48;s47s49;s32;s34;s52;s51s53;s39;s36;s28;s27;s57;s58s59;s56;s55s61;s29;s42;s64;s63s65;s57;s59;s60;s58;s63;s66;s65;s64;s55;s62;s61;s56;s51;s54;s53;s52;s47;s50;s48;s49;s43;s45;s46;s44;s25;s24;s23;s26;s22;s19;s33;s35;s38;s37;s40;s41;s4s5s6s7s8s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /share/programs/G16_SLATER/g16/l1.exe "/scratch/aartigas.93896/Gau-72734.inp" -scrdir="/scratch/aartigas.93896/" nproc=6 mem=12GB #P wB97XD/def2TZVP Integral(Grid=Ultrafine) maxdisk=100GB SCRF(SMD, So 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,72=2,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 OPT 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 58 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 57.9353471 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -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 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /share/programs/G16_SLATER/g16/l101.exe) 0.10000e-02 0.10000e-05 F 2644 A 2307 A 3756 2644 10752.7221851518 103 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Grimme-D2 -0.1321520625 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 C66H36Ni 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 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 0 0 0 0 0 851.3996000000005 AuxInfo=1/0/N:62,65,61,66,55,64,56,63,38,41,37,40,4,5,39,42,36,29,3,10,1,2;50,53,49,54,47,52,48,51,22,35,19,33,7,6,21,34,20,32,18,15,17,16;46,59,45,60,44,57,43,58,25,26,24,23,8,9,31,28,30,27,11,12,14,13;103/E:3*(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22);/CRV:3*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3;/rA:103C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHNi/rB:s1;s1;s3;s4;;s6;;s8;s2s5;s8;s9;s12;s11s13;s6;s15;s16;s7s17;s17;s18;s20;s19s21;s13;s14;s24;s23;s12;s26s27;s10;s11;s25s30;s15;s16;s32;s33s34;s3;s1;s37;s36s38;s2;s40;s29s41;s30;s31;s43;s44s45;s21;s20;s48;s47s49;s32;s34;s52;s51s53;s39;s36;s28;s27;s57;s58s59;s56;s55s61;s29;s42;s64;s63s65;s57;s59;s60;s58;s63;s66;s65;s64;s55;s62;s61;s56;s51;s54;s53;s52;s47;s50;s48;s49;s43;s45;s46;s44;s25;s24;s23;s26;s22;s19;s33;s35;s38;s37;s40;s41;s4s5s6s7s8s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0443189 0.0425282 0.0256449 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= 2573 2573 2573 2573 2573 MxSgAt= 103 MxSgA2= 103. 1 Closed 1 1 1 -4027.12717152048 -4032.81461455801 -5.687443037539 -4032.29765259838 0.516961959635 -4043.79502404156 -11.497371443178 -4042.09950130445 1.695522737104 -4044.95663978262 -2.857138478166 -4045.08510216580 -0.128462383182 -4045.09295872223 -0.007856556429 -4045.09723381014 -0.004275087906 -4045.09774246216 -0.000508652025 -4045.09790359108 -0.000161128923 -4045.09794089238 -0.000037301295 -4045.09794890480 -0.000008012415 -4045.09795068538 -0.000001780585 -4045.09795139824 -0.000000712856 -4045.09795145609 -0.000000057849 -4045.09795146899 -0.000000012900 -4045.09795147117 -0.000000002179 -4045.09795147164 -0.000000000475 -4045.09795147159 0.000000000049 -4045.09795147121 0.000000000384 -4045.09795147141 -0.000000000204 -4045.09795147162 -0.000000000211 -4045.09795147 23 4.028842724445e+03 -3.099697295096e+04 1.217046466469e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1596592567 LenY= 1589599187 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 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0.95866 0.96393 0.96653 0.96742 0.96750 0.97095 0.97198 0.97359 0.97540 0.97863 0.98072 0.98375 0.98429 0.98873 0.98885 0.99195 0.99512 0.99519 0.99595 1.00093 1.00538 1.00565 1.00747 1.00872 1.01067 1.01159 1.01395 1.01476 1.01810 1.02021 1.02225 1.02598 1.02909 1.03255 1.03734 1.03764 1.04045 1.04155 1.04772 1.04955 1.05267 1.05633 1.05840 1.05880 1.06423 1.06738 1.06929 1.07098 1.07136 1.07522 1.08154 1.08467 1.08513 1.08805 1.09036 1.09151 1.09515 1.09727 1.10180 1.10253 1.10927 1.11090 1.11697 1.12130 1.12337 1.12563 1.12685 1.12719 1.13054 1.13242 1.13306 1.13648 1.14036 1.14054 1.14555 1.15274 1.15718 1.15953 1.15963 1.16290 1.16356 1.16676 1.16773 1.17221 1.17318 1.17526 1.17780 1.18055 1.18191 1.18265 1.18708 1.18747 1.19098 1.19227 1.19884 1.20139 1.20282 1.20380 1.21035 1.21108 1.21603 1.21873 1.21991 1.22042 1.22230 1.22429 1.22460 1.22845 1.23299 1.23611 1.23786 1.23881 1.24371 1.24383 1.24585 1.25232 1.25469 1.26053 1.26167 1.26640 1.26830 1.26922 1.27162 1.27622 1.27781 1.28347 1.28530 1.28575 1.28999 1.29730 1.29924 1.30070 1.30207 1.30685 1.30804 1.31113 1.31414 1.31795 1.31979 1.32494 1.32840 1.32931 1.33191 1.33372 1.33404 1.33809 1.34198 1.34221 1.34728 1.34883 1.35125 1.35360 1.35437 1.35691 1.35912 1.36414 1.36473 1.36722 1.37087 1.37341 1.37475 1.37512 1.37708 1.37782 1.37981 1.38281 1.38526 1.38603 1.38823 1.38909 1.38991 1.39480 1.39500 1.39800 1.40091 1.40092 1.40621 1.40691 1.40800 1.41248 1.41654 1.41666 1.41847 1.42151 1.42442 1.42584 1.42601 1.42946 1.43328 1.43569 1.43581 1.44038 1.44086 1.44613 1.44935 1.45304 1.45394 1.45522 1.45650 1.46212 1.46451 1.46520 1.47059 1.47270 1.47339 1.47416 1.47520 1.47919 1.48269 1.48525 1.48806 1.48825 1.49686 1.49743 1.50156 1.50206 1.50449 1.50559 1.50710 1.50953 1.51364 1.51415 1.51673 1.52027 1.52142 1.52397 1.52488 1.52755 1.53367 1.53527 1.53610 1.53823 1.53908 1.54484 1.54534 1.55007 1.55010 1.55449 1.55602 1.55923 1.56015 1.56395 1.56735 1.57222 1.57473 1.57660 1.58189 1.58564 1.58760 1.58934 1.59045 1.59291 1.59491 1.60138 1.60276 1.60593 1.60779 1.60831 1.61756 1.61883 1.62019 1.62240 1.62388 1.62766 1.62866 1.63615 1.63643 1.64028 1.64258 1.64534 1.64622 1.64685 1.65113 1.65228 1.65386 1.66001 1.66296 1.66525 1.66837 1.67170 1.67181 1.67367 1.67581 1.67897 1.68107 1.68290 1.68441 1.68719 1.68950 1.69201 1.69628 1.69979 1.70308 1.70549 1.70929 1.71071 1.71396 1.71522 1.71789 1.72086 1.72281 1.72541 1.72788 1.73378 1.73420 1.73766 1.73940 1.73974 1.74201 1.74468 1.74877 1.74880 1.75170 1.75219 1.75370 1.75505 1.75844 1.76390 1.76475 1.76702 1.76897 1.76985 1.77294 1.77315 1.77731 1.77902 1.78269 1.78563 1.78604 1.78892 1.78976 1.79088 1.79397 1.79407 1.79736 1.79765 1.80183 1.80250 1.80262 1.80593 1.80664 1.80833 1.81075 1.81169 1.81670 1.82054 1.82136 1.82349 1.82422 1.82515 1.82644 1.82960 1.82965 1.83728 1.83790 1.83894 1.83961 1.84142 1.84315 1.85027 1.85074 1.85244 1.85410 1.85637 1.86045 1.86312 1.86572 1.87020 1.87720 1.87939 1.88315 1.88631 1.88717 1.89537 1.89645 1.89988 1.90366 1.90590 1.91005 1.91457 1.91678 1.91704 1.92721 1.92764 1.93524 1.93891 1.94272 1.94358 1.94794 1.95109 1.95181 1.95649 1.96071 1.96168 1.96471 1.96962 1.97183 1.97427 1.97498 1.98387 1.98433 1.98826 1.98976 1.99142 1.99455 1.99783 1.99909 2.00115 2.00321 2.00575 2.00797 2.00934 2.01244 2.01691 2.01798 2.02340 2.02938 2.03214 2.03552 2.03613 2.04214 2.04497 2.04986 2.05630 2.05711 2.06186 2.06666 2.06885 2.07219 2.07356 2.07904 2.07923 2.08254 2.08527 2.08756 2.09196 2.09258 2.09680 2.10065 2.10317 2.10400 2.10571 2.11787 2.11855 2.12020 2.12588 2.12623 2.13151 2.14059 2.14149 2.14210 2.14409 2.15110 2.15288 2.15580 2.16026 2.16105 2.16283 2.16577 2.16882 2.17879 2.18437 2.18649 2.19052 2.19588 2.20347 2.20468 2.20653 2.21157 2.21510 2.21815 2.21885 2.22060 2.22313 2.22455 2.23170 2.23360 2.23951 2.24144 2.24263 2.24517 2.24780 2.25099 2.25795 2.26226 2.26285 2.26890 2.26930 2.27115 2.27186 2.27438 2.27919 2.28201 2.28219 2.28450 2.28833 2.28945 2.29087 2.29456 2.29654 2.29811 2.29899 2.30486 2.30550 2.30724 2.30897 2.31005 2.31229 2.31421 2.31745 2.31950 2.32400 2.32464 2.32499 2.32670 2.33453 2.33958 2.34365 2.34496 2.34629 2.35119 2.35297 2.35678 2.35781 2.36143 2.36199 2.36498 2.36782 2.37384 2.37387 2.37763 2.38251 2.38320 2.39153 2.39213 2.39508 2.39554 2.39858 2.40272 2.40517 2.41118 2.41206 2.41725 2.42385 2.42634 2.43599 2.43658 2.44096 2.44159 2.44571 2.44977 2.45797 2.46125 2.46141 2.47010 2.47036 2.47642 2.47716 2.48098 2.48351 2.48765 2.48829 2.49451 2.49524 2.50068 2.50648 2.51746 2.51937 2.52956 2.52985 2.53128 2.53347 2.53898 2.53940 2.54050 2.54337 2.54746 2.55170 2.55208 2.55931 2.55996 2.56436 2.56676 2.57159 2.57431 2.57614 2.58007 2.58922 2.58997 2.59828 2.59858 2.60440 2.61264 2.61342 2.61521 2.61536 2.62282 2.62429 2.62921 2.62937 2.63225 2.63404 2.63769 2.63812 2.64276 2.64386 2.64713 2.65247 2.65265 2.65835 2.65862 2.66143 2.66362 2.66401 2.67075 2.67314 2.67729 2.68360 2.68835 2.69184 2.69455 2.69672 2.69817 2.70273 2.70580 2.70701 2.71072 2.71193 2.71227 2.71379 2.71752 2.71760 2.72258 2.72399 2.72422 2.72782 2.72850 2.73122 2.73211 2.73364 2.73420 2.73748 2.74046 2.74208 2.74669 2.74864 2.74998 2.75165 2.75545 2.75586 2.76086 2.76171 2.76497 2.76922 2.76957 2.77146 2.77473 2.77942 2.78087 2.78424 2.78503 2.78715 2.79585 2.79671 2.80026 2.80277 2.80719 2.80862 2.80866 2.81168 2.81225 2.81620 2.81690 2.81875 2.81887 2.82395 2.82456 2.82753 2.82961 2.83174 2.83399 2.83592 2.83691 2.83708 2.84102 2.84369 2.84386 2.84473 2.84517 2.84994 2.85034 2.85555 2.85623 2.85782 2.86015 2.86221 2.86282 2.86454 2.86505 2.86960 2.86995 2.87041 2.87294 2.87297 2.87944 2.88248 2.88250 2.88382 2.88511 2.88607 2.88847 2.89112 2.89291 2.89454 2.89800 2.90180 2.90192 2.90800 2.91449 2.91618 2.92066 2.92132 2.92298 2.92314 2.92498 2.92669 2.92759 2.92931 2.93147 2.93510 2.93688 2.93949 2.94389 2.94432 2.94921 2.95148 2.95331 2.95419 2.95540 2.95768 2.96267 2.96503 2.96582 2.96774 2.96832 2.97230 2.97324 2.97594 2.97695 2.98151 2.98253 2.98418 2.98734 2.98865 2.99118 2.99534 2.99544 2.99995 3.00021 3.00122 3.00629 3.00679 3.00791 3.00915 3.01168 3.01415 3.01444 3.01614 3.01816 3.01985 3.02363 3.02744 3.02833 3.03160 3.03225 3.03535 3.03630 3.03970 3.04050 3.04170 3.04710 3.04724 3.05038 3.05105 3.05295 3.05580 3.05596 3.05719 3.06441 3.07068 3.07257 3.07305 3.07403 3.07659 3.07860 3.07927 3.08085 3.08690 3.08833 3.09196 3.09270 3.09308 3.09534 3.09663 3.10165 3.10171 3.10566 3.10683 3.11058 3.11338 3.11569 3.11641 3.12184 3.12430 3.12454 3.12602 3.12693 3.12778 3.12853 3.13157 3.13377 3.13984 3.14216 3.14284 3.14489 3.14878 3.15143 3.15247 3.15512 3.16095 3.16244 3.16458 3.16790 3.16833 3.17208 3.17365 3.17512 3.17613 3.17687 3.18104 3.18486 3.18537 3.18631 3.18867 3.19129 3.19201 3.19674 3.20166 3.20417 3.20500 3.21062 3.21364 3.21785 3.21937 3.21996 3.22057 3.22290 3.22316 3.23256 3.23293 3.23546 3.23656 3.23741 3.23954 3.24380 3.24435 3.24657 3.24878 3.25092 3.25106 3.25526 3.25860 3.26152 3.26269 3.26369 3.26472 3.26825 3.26898 3.27251 3.27518 3.27618 3.27770 3.27972 3.28281 3.28294 3.28808 3.29274 3.29306 3.29525 3.29774 3.29844 3.29956 3.30257 3.30339 3.30666 3.30956 3.31131 3.31317 3.31416 3.31611 3.31619 3.32048 3.32317 3.32376 3.32529 3.32761 3.33000 3.33089 3.33754 3.33949 3.33984 3.34207 3.34262 3.34350 3.34576 3.34676 3.35214 3.35276 3.35491 3.35988 3.36078 3.36173 3.36397 3.36417 3.36848 3.36959 3.37317 3.37322 3.37582 3.37823 3.38142 3.38158 3.38208 3.38362 3.38980 3.38994 3.39471 3.39883 3.40107 3.40517 3.40576 3.40793 3.41185 3.41253 3.41469 3.41556 3.41727 3.41898 3.42130 3.42408 3.42513 3.42729 3.43033 3.43269 3.43281 3.43434 3.43668 3.43856 3.44375 3.44398 3.44462 3.44641 3.45172 3.45268 3.45518 3.45942 3.45990 3.46387 3.46399 3.46626 3.46774 3.46806 3.46950 3.47049 3.47230 3.47450 3.47715 3.47761 3.47933 3.48036 3.48228 3.48463 3.48602 3.48728 3.48730 3.49268 3.49296 3.49472 3.49902 3.50225 3.50418 3.50732 3.50735 3.51300 3.51316 3.51551 3.51629 3.52028 3.52144 3.52607 3.52822 3.53023 3.53337 3.53617 3.53982 3.54282 3.54599 3.54689 3.54789 3.54841 3.55466 3.55949 3.55953 3.56063 3.56177 3.56483 3.56651 3.56881 3.57081 3.57231 3.57366 3.57509 3.57679 3.57817 3.58272 3.58383 3.58647 3.58731 3.58990 3.59190 3.59436 3.59589 3.59809 3.59929 3.60075 3.60188 3.60246 3.60777 3.60850 3.61359 3.61702 3.61835 3.62008 3.62244 3.62409 3.62452 3.62662 3.63016 3.63026 3.63315 3.63347 3.63774 3.63787 3.64142 3.64243 3.64483 3.64680 3.64927 3.65069 3.65328 3.65715 3.65910 3.66041 3.66082 3.66306 3.66788 3.66877 3.67170 3.67417 3.67777 3.67911 3.68164 3.68173 3.68511 3.68550 3.68845 3.68934 3.69205 3.69511 3.69519 3.69728 3.69929 3.70117 3.70157 3.70515 3.70865 3.71043 3.71547 3.71643 3.72151 3.72199 3.72276 3.72578 3.73210 3.73250 3.73447 3.73797 3.74008 3.74227 3.74319 3.75073 3.75115 3.75148 3.75640 3.76420 3.76772 3.77249 3.77306 3.77838 3.78214 3.78577 3.78841 3.79227 3.79673 3.79799 3.80306 3.80518 3.80753 3.80851 3.80992 3.81450 3.81662 3.82235 3.82765 3.83227 3.83495 3.84598 3.85216 3.85575 3.85706 3.85854 3.86138 3.86593 3.87165 3.87525 3.88108 3.88235 3.88715 3.89342 3.89435 3.89437 3.89663 3.90018 3.90423 3.90962 3.91138 3.91483 3.92270 3.92516 3.92570 3.92951 3.93179 3.93767 3.93795 3.94083 3.94162 3.94332 3.94473 3.94726 3.95106 3.95425 3.95884 3.96417 3.96718 3.97723 3.97903 3.98568 3.98618 3.98657 3.99276 4.00005 4.00079 4.00468 4.00765 4.00996 4.01810 4.02105 4.02336 4.03205 4.03329 4.03816 4.04106 4.04837 4.05048 4.05348 4.06326 4.06746 4.07166 4.07192 4.07616 4.08108 4.08166 4.08242 4.08403 4.09575 4.09821 4.10014 4.10708 4.11176 4.11512 4.11701 4.13023 4.13231 4.13387 4.13770 4.13949 4.14528 4.15143 4.15582 4.16296 4.16403 4.16764 4.16967 4.17417 4.18930 4.19240 4.19485 4.19492 4.20230 4.20281 4.20617 4.20701 4.21194 4.21366 4.21835 4.22262 4.22282 4.22510 4.23394 4.23967 4.24446 4.24642 4.24696 4.25242 4.25445 4.25858 4.26038 4.26152 4.26483 4.26552 4.26814 4.27037 4.27069 4.27421 4.27768 4.27908 4.27985 4.28335 4.28364 4.28675 4.28791 4.29064 4.29281 4.29439 4.29559 4.30260 4.30283 4.30791 4.30836 4.31110 4.31327 4.31518 4.31846 4.31885 4.32513 4.33072 4.33346 4.33655 4.33727 4.34292 4.34434 4.34934 4.35230 4.35386 4.36205 4.36345 4.36727 4.36776 4.36889 4.37315 4.37444 4.37670 4.38403 4.38495 4.38656 4.39048 4.39144 4.39517 4.39675 4.39928 4.40073 4.40360 4.40502 4.40710 4.40986 4.41101 4.41348 4.41634 4.41971 4.42302 4.42476 4.42518 4.42935 4.42957 4.43066 4.43150 4.43412 4.44038 4.44137 4.44573 4.44737 4.45137 4.45659 4.46430 4.46503 4.46713 4.47729 4.48030 4.48953 4.49000 4.49622 4.49967 4.50368 4.50606 4.51262 4.51965 4.52115 4.52434 4.53299 4.54059 4.54112 4.54645 4.55234 4.56021 4.56147 4.56313 4.57454 4.57598 4.58103 4.59083 4.59357 4.59530 4.59763 4.60669 4.61947 4.62213 4.62559 4.62569 4.63466 4.63486 4.63936 4.64472 4.65864 4.65872 4.66041 4.66777 4.66814 4.66887 4.67684 4.68191 4.69104 4.69321 4.69416 4.70111 4.70670 4.71010 4.71283 4.73217 4.73737 4.74227 4.75164 4.75439 4.77014 4.78010 4.78907 4.79388 4.79613 4.79975 4.80522 4.81034 4.81058 4.81427 4.82216 4.82459 4.83021 4.83569 4.83751 4.83960 4.85021 4.85209 4.85681 4.85889 4.86613 4.89437 4.89508 4.90225 4.90364 4.90570 4.91107 4.91552 4.92120 4.92367 4.92718 4.93086 4.93381 4.93458 4.94408 4.95264 4.96731 4.97410 4.98097 4.98349 4.98677 4.99005 4.99475 5.00758 5.00829 5.01832 5.01838 5.02181 5.03608 5.03617 5.04484 5.05316 5.05531 5.05661 5.06254 5.06500 5.07146 5.07159 5.08174 5.08756 5.11008 5.11704 5.13110 5.13861 5.14373 5.14445 5.15438 5.16287 5.17228 5.18269 5.18683 5.18990 5.19294 5.20324 5.20592 5.21466 5.21854 5.22955 5.23111 5.24307 5.24783 5.27975 5.28092 5.28633 5.29560 5.30238 5.30273 5.31408 5.31438 5.34186 5.34210 5.34730 5.35423 5.35605 5.36143 5.36268 5.36616 5.36653 5.37377 5.37508 5.39059 5.40622 5.41542 5.42186 5.42342 5.42509 5.43074 5.43170 5.46646 5.46974 5.48462 5.48810 5.49075 5.52276 5.53468 5.54155 5.54548 5.56032 5.56263 5.57796 5.58950 5.59369 5.62778 5.64220 5.64577 5.65624 5.66834 5.69193 5.69421 5.71399 5.72060 5.72680 5.73028 5.74261 5.74671 5.75548 5.78306 5.79479 5.80005 5.81576 5.83324 5.83496 5.84621 5.86029 5.89033 5.89946 5.90594 5.92130 5.92187 5.94019 5.94328 5.94837 6.01399 6.03912 6.04038 6.05887 6.08732 6.09163 6.18321 6.20748 6.41133 6.41164 6.41705 22.29683 22.41916 22.46530 22.59039 22.60649 22.62318 22.69724 22.70012 22.70795 22.74340 22.74890 22.76061 22.78186 22.78988 22.80107 22.80355 22.82214 22.82348 22.83066 22.83920 22.84079 22.84690 22.84708 22.86400 22.86566 22.87852 22.89910 22.94818 22.95011 22.98941 23.00612 23.01962 23.02515 23.03603 23.03766 23.05263 23.06007 23.07361 23.08220 23.10822 23.11458 23.13028 23.13390 23.14741 23.16416 23.21910 23.22116 23.23283 23.23712 23.25267 23.26575 23.29097 23.29994 23.32060 23.43632 23.52624 23.54311 23.56133 23.59216 23.68806 23.82815 23.83586 23.83837 24.18586 24.22692 24.26868 1-A. Mulliken charges: 1 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ni -0.002092 0.133953 0.449182 -0.251013 -0.351857 -0.300319 -0.299466 -0.251196 -0.350718 0.369972 0.449837 0.369356 0.133840 -0.002626 0.529419 0.013077 0.013245 0.529252 -0.191367 -0.048389 0.120509 -0.324245 -0.236560 -0.194498 -0.339783 -0.272224 0.009456 0.106910 0.009224 -0.040664 0.139897 -0.048233 -0.191453 0.120344 -0.324120 -0.040331 -0.194571 -0.339660 0.139725 -0.236581 -0.272289 0.106901 -0.258402 -0.222480 -0.171838 -0.139496 -0.226318 -0.229125 -0.183165 -0.133440 -0.229019 -0.226321 -0.133449 -0.183181 -0.222399 -0.258550 -0.203350 -0.330368 -0.156696 -0.145268 -0.171722 -0.139584 -0.330297 -0.203329 -0.156694 -0.145267 0.159216 0.162836 0.159730 0.212567 0.212521 0.159728 0.162836 0.159216 0.156784 0.160420 0.157730 0.179063 0.186246 0.158372 0.160537 0.156352 0.156353 0.160535 0.186237 0.158372 0.179091 0.157721 0.160422 0.156780 0.152218 0.148115 0.151653 0.154048 0.153372 0.150505 0.150509 0.153369 0.152222 0.148117 0.151663 0.154045 0.320415 -0.00000 -0.0014 -1.5809 -0.0011 1.5809 -306.6917 -316.6520 -401.0744 -0.0010 4.8679 0.0016 34.7810 24.8207 -59.6017 -0.0010 4.8679 0.0016 0.0004 -19.1842 0.0112 -0.0131 -7.4898 -0.0082 -0.0018 12.3800 0.0034 39.6045 -23097.2973 -22574.0008 -5689.7585 0.0935 184.1547 -0.2033 0.1652 21.0036 -0.0350 -7481.5593 -5569.7044 -5105.3775 0.0224 75.5543 0.0822 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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) GINC-VISTA AARTIGAS 2022-06-12T00:00:00.000 0 OPT 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-4045.0979515 RMSD=3.428e-09 Dipole=-0.0005673,-0.6219861,-0.0004503 Quadrupole=25.8588284,18.4535565,-44.312385,-0.0007737,3.61917,0.0012129 PG=C01 [X(C66H36Ni1)] 0 4.100373 1.194129 -0.499587 0 3.644005 2.438707 0.111609 0 3.183964 0.179797 -0.885537 0 1.859205 0.489909 -0.511007 0 1.453452 1.545293 0.111073 0 0.576015 -1.546309 0.291903 0 -0.57601 -1.546221 -0.291625 0 -1.858842 0.489659 0.511193 0 -1.453255 1.544952 -0.111251 0 2.277247 2.64537 0.445633 0 -3.18373 0.179747 0.885538 0 -2.27689 2.645186 -0.445631 0 -3.64365 2.438683 -0.111494 0 -4.100073 1.194097 0.499607 0 1.345497 -2.687615 0.599247 0 0.682455 -3.896607 0.255742 0 -0.683382 -3.896317 -0.256128 0 -1.346014 -2.687002 -0.599388 0 -1.436961 -5.110977 -0.379749 0 -2.669251 -2.69055 -1.16841 0 -3.395341 -3.905778 -1.193923 0 -2.739533 -5.108042 -0.77887 0 -4.556947 3.507901 -0.400263 0 -5.495635 0.910341 0.675347 0 -5.929248 -0.287888 1.157074 0 -4.142216 4.677564 -0.961511 0 -1.840467 3.850952 -1.103431 0 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