Gaussian 16 18-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 126 126 (5D, 7F) def2QZVP RM06L def2QZVP SP #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(superfine) guess=read geom=checkpoint sp scrf(smd,solvent=chloroform) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1011.8702610000016 AuxInfo=1/0/N:1;2;3;4;5;6;8;12;16;17;20;27;28;30;31;35;36;37;42;43;50;52;53;54;55;56;57;58;59;60;61;63;65;67;69;71;73;76;79;85;86;87;88;89;94;95;96;97;98;105;106;107;108;110;112;116;117;118;119;121;123;47;25;26;93;102;51;7;9;10;11;13;14;15;18;19;21;22;23;24;29;32;33;34;38;39;40;41;44;45;46;48;49;62;64;66;68;70;72;74;75;77;78;80;81;82;83;84;90;91;92;99;100;101;103;104;109;111;113;114;115;120;122;124;125;126/rA:126nC0C0C0C0C0C0H0C0H0H0H0C0H0H0H0C0C0H0H0C0H0H0H0H0N0N0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0C0C0H0H0H0IrH0H0C0P0C0C0C0C0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0C0H0H0H0N0C0C0C0C0C0H0H0H0N0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5119,3.7314,2.0748;1.4995,3.4439,1.119;2.8554,3.3882,1.4432;3.2069,3.5815,2.7823;2.2569,3.801,3.774;.9117,3.8779,3.3986;.1568,4.0833,4.1542;2.6556,3.969,5.2079;2.5061,4.9994,5.5441;2.0535,3.336,5.8664;3.7063,3.7219,5.3681;-.9155,3.918,1.6674;-1.5532,4.0772,2.5383;-1.026,4.7866,1.0083;-1.2987,3.0579,1.1125;1.1674,4.288,-1.1735;.5311,3.8551,-2.2819;1.6716,5.2134,-.9494;.3607,4.3241,-3.2367;3.9173,3.0655,.4376;4.2756,2.0383,.573;3.5702,3.1556,-.5922;4.7841,3.7187,.5603;4.2581,3.5263,3.056;1.0731,3.2674,-.2384;.0579,2.5854,-2.0045;-1.1307,.3662,-4.7386;-3.0159,1.4042,-3.6865;-.7201,-.2991,-5.4951;-.2514,1.0462,-3.8983;1.2285,.924,-4.0719;1.7527,.9785,-3.1172;1.4992,-.0166,-4.5565;1.6178,1.7342,-4.6995;-.8006,1.8794,-2.9205;-2.1768,2.0997,-2.8159;-2.7162,3.0522,-1.7984;-2.1937,4.0135,-1.8256;-3.7776,3.2397,-1.9551;-2.5927,2.6536,-.7854;-4.09,1.561,-3.6132;-2.514,.5271,-4.6478;-3.4255,-.2018,-5.5871;-3.3195,.173,-6.6097;-3.1969,-1.2707,-5.6199;-4.4741,-.0864,-5.3066;.0657,.2326,-.0743;-1.3062,.3819,-.8031;.811,-.022,-1.4154;.384,2.1878,-.7267;-.3617,-2.0821,-.0757;-.2528,-2.8945,1.5543;-1.9815,-2.6176,-.7736;.68,-3.1055,-1.1964;-1.3721,-3.0141,2.385;1.0118,-3.183,2.0833;-2.5181,-3.873,-.465;-2.593,-1.8503,-1.7689;1.0262,-4.427,-.902;.9367,-2.608,-2.4781;-1.2308,-3.4341,3.7031;-2.3587,-2.7634,2.0052;1.1521,-3.5924,3.4036;1.8922,-3.0855,1.4531;-3.6654,-4.3274,-1.1033;-2.0345,-4.5062,.2727;-3.734,-2.3142,-2.4148;-2.179,-.8838,-2.0427;1.6349,-5.2255,-1.8651;.8067,-4.8462,.0749;1.5258,-3.4142,-3.4422;.6509,-1.5897,-2.7271;.0292,-3.7219,4.2168;-2.1094,-3.5283,4.333;2.1392,-3.8175,3.7952;-4.2795,-3.5476,-2.0779;-4.0745,-5.2983,-.8447;-4.1977,-1.7016,-3.1822;1.8802,-4.7246,-3.1381;1.9003,-6.2493,-1.6222;1.7144,-3.0146,-4.4342;.1364,-4.049,5.2456;-5.173,-3.9057,-2.5781;2.3417,-5.3543,-3.8917;-.5426,-.1005,3.1977;-2.3968,1.0663,2.5064;-.777,.1677,4.5369;-2.687,1.3986,3.8356;-1.8598,.9719,4.8609;-.1276,-.2599,5.2926;-3.5978,1.9447,4.0531;-2.0867,1.2211,5.8923;-1.2741,.3782,2.1799;3.2732,-.7942,.8685;2.1867,.5626,2.3751;4.1728,-1.1866,1.8676;3.0518,.2353,3.4075;4.0549,-.6877,3.154;4.9911,-1.8463,1.6028;2.9311,.7065,4.3768;4.7557,-.984,3.9275;2.2374,.0415,1.1386;.2849,-.7402,2.9181;1.3921,1.2791,2.5471;3.5585,-1.213,-.5151;3.5294,-.273,-1.5491;4.0473,-2.498,-.7836;4.0155,-.5999,-2.8094;3.1638,.7282,-1.3377;4.5095,-2.8288,-2.0482;4.0568,-3.2453,.0054;4.5109,-1.874,-3.0606;4.0262,.1498,-3.5938;4.8719,-3.8322,-2.2441;4.8961,-2.1243,-4.0436;-3.4011,1.3655,1.47;-3.6944,.4065,.4957;-4.1818,2.5278,1.5277;-4.7454,.5988,-.3916;-3.1135,-.5085,.4646;-5.2302,2.7203,.639;-3.9616,3.289,2.2706;-5.5201,1.7517,-.3179;-4.9689,-.1677,-1.1269;-5.8243,3.6263,.6945;-6.3494,1.8964,-1.003; g16 Output=IrH2PhPy2IMesPPh3_2_13_optbbt_r_qzsolv_CHCl3.log nprocshared=10 mem=45GB oldchk=IrH2PhPy2IMesPPh3_2_13_optbbt_r chk=IrH2PhPy2IMesPPh3_2_13_optbbt_r_qzsolv_CHCl3 #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(s 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=45,7=101,11=2,14=-4,24=110,25=1,30=1,70=32201,72=7,74=-53,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=3,13=1,38=6,53=7/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 [Ir(H)2(PhPy)2(IMes)(PPh3)] Redundant internal coordinates found in file. (old form). 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 12 12 12 12 12 12 1 12 1 1 1 12 1 1 1 12 12 1 1 12 1 1 1 1 14 14 12 12 1 12 12 1 1 1 12 12 12 1 1 1 1 12 12 1 1 1 193 1 1 12 31 12 12 12 12 12 12 12 12 12 12 1 12 1 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 12 12 1 1 1 14 12 12 12 12 12 1 1 1 14 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 1.0078250 12.0000000 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 2 2 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 1 1 1 2 0 0 0 0 0 1 1 1 2 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1150.3800000 1.0000000 1.0000000 3.6000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 126 1.00e+00 60 T 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. PCM SMD-Coulomb. Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.0439369 0.0404607 0.0358429 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 5985 5964 5964 5971 5985 MxSgAt= 126 MxSgA2= 126. 1 Closed 1 1 1 -3025.33732828287 -3025.41302064879 -0.075692365917 -3025.61821812083 -0.205197472038 -3025.60349340118 0.014724719649 -3025.63374375433 -0.030250353153 -3025.63505332016 -0.001309565832 -3025.63512207229 -0.000068752128 -3025.63514323546 -0.000021163165 -3025.63514524662 -0.000002011158 -3025.63514583541 -0.000000588800 -3025.63514590569 -0.000000070271 -3025.63514591518 -0.000000009495 -3025.63514592050 -0.000000005319 -3025.63514592148 -0.000000000984 -3025.63514592100 0.000000000484 -3025.63514592125 -0.000000000249 -3025.63514592102 0.000000000229 -3025.63514592117 -0.000000000153 -3025.63514592 18 2.943497983505e+03 -3.118072962453e+04 1.310756068569e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 6039797760 LenX= 5943858792 LenY= 5895937786 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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8.07055 8.07360 8.07573 8.07892 8.07971 8.08156 8.08279 8.08484 8.08951 8.09323 8.09659 8.09871 8.10064 8.10355 8.10645 8.10838 8.11060 8.11634 8.11691 8.12099 8.12401 8.12970 8.13505 8.13703 8.13995 8.14099 8.14584 8.14975 8.15126 8.15426 8.15875 8.15960 8.16484 8.16716 8.16803 8.17051 8.17180 8.17609 8.17961 8.18139 8.18300 8.18574 8.18947 8.19023 8.19096 8.19379 8.19895 8.20185 8.20408 8.20545 8.21111 8.21220 8.21895 8.22106 8.22389 8.22968 8.23073 8.23288 8.23476 8.23627 8.24071 8.24153 8.24310 8.24489 8.24757 8.25102 8.25412 8.25671 8.25846 8.26199 8.26421 8.26493 8.26804 8.26916 8.27247 8.27481 8.27688 8.28094 8.28387 8.28427 8.28666 8.28854 8.29049 8.29104 8.29282 8.29525 8.29713 8.29858 8.30046 8.30560 8.30902 8.31096 8.31473 8.31658 8.31780 8.31978 8.32178 8.32400 8.32720 8.32846 8.33065 8.33606 8.33995 8.34008 8.34172 8.34403 8.34518 8.34771 8.35047 8.35182 8.35541 8.35670 8.35888 8.36276 8.36314 8.36666 8.36864 8.37256 8.37362 8.37723 8.37963 8.38365 8.38592 8.38691 8.39171 8.39256 8.39571 8.39678 8.40072 8.40521 8.40698 8.40954 8.40998 8.41247 8.41433 8.41614 8.42150 8.42336 8.42729 8.42840 8.43136 8.43611 8.43780 8.44318 8.44337 8.44739 8.45063 8.45244 8.45702 8.45915 8.46148 8.46305 8.46449 8.47023 8.47190 8.47587 8.47769 8.47845 8.48148 8.48445 8.48624 8.48743 8.49100 8.49263 8.49407 8.49537 8.49866 8.49952 8.49995 8.50210 8.50699 8.50731 8.50921 8.51137 8.51419 8.51748 8.51812 8.52188 8.52266 8.52676 8.52953 8.53233 8.53618 8.53980 8.54284 8.54307 8.54471 8.54646 8.54832 8.55196 8.55587 8.55799 8.56053 8.56063 8.56217 8.56370 8.56535 8.56822 8.56962 8.57107 8.57248 8.57464 8.57498 8.57650 8.57943 8.58081 8.58271 8.58366 8.58409 8.58549 8.58729 8.58892 8.59145 8.59267 8.59314 8.59514 8.59712 8.59897 8.60166 8.60405 8.60558 8.60725 8.60945 8.61065 8.61135 8.61267 8.61572 8.61753 8.62002 8.62128 8.62337 8.62409 8.62570 8.62639 8.62915 8.62990 8.63104 8.63279 8.63407 8.63442 8.63625 8.63853 8.64068 8.64280 8.64514 8.64656 8.64812 8.64967 8.65118 8.65226 8.65372 8.65592 8.65871 8.66053 8.66237 8.66460 8.66616 8.66684 8.66973 8.67136 8.67378 8.67473 8.67592 8.67764 8.68018 8.68095 8.68144 8.68291 8.68675 8.68912 8.68994 8.69160 8.69351 8.69588 8.69642 8.69767 8.70074 8.70188 8.70272 8.70495 8.70769 8.71016 8.71170 8.71358 8.71400 8.71617 8.71630 8.71835 8.72080 8.72142 8.72264 8.72502 8.72740 8.72863 8.73158 8.73274 8.73396 8.73552 8.73698 8.73785 8.74019 8.74090 8.74337 8.74517 8.74586 8.74677 8.74936 8.75216 8.75281 8.75417 8.75573 8.75812 8.75931 8.76136 8.76313 8.76402 8.76680 8.76817 8.76917 8.76978 8.77115 8.77515 8.77608 8.77867 8.77962 8.78166 8.78307 8.78498 8.78840 8.78873 8.79076 8.79176 8.79304 8.79426 8.79624 8.79754 8.79871 8.80020 8.80345 8.80685 8.80726 8.80852 8.81182 8.81325 8.81579 8.81649 8.81816 8.82002 8.82241 8.82466 8.82631 8.82841 8.82893 8.83039 8.83073 8.83539 8.83646 8.83951 8.84388 8.84481 8.84619 8.84812 8.85110 8.85339 8.85649 8.85937 8.86085 8.86178 8.86273 8.86962 8.87041 8.87351 8.87591 8.87817 8.88001 8.88227 8.88383 8.88502 8.88758 8.89373 8.89425 8.89781 8.89992 8.90202 8.90628 8.90699 8.90761 8.90914 8.91107 8.91346 8.91582 8.91807 8.91974 8.92214 8.92696 8.92790 8.93147 8.93234 8.93269 8.93660 8.93844 8.93979 8.94102 8.94437 8.94617 8.94876 8.95028 8.95334 8.95614 8.95757 8.95884 8.96137 8.96201 8.96282 8.96489 8.96836 8.97171 8.97507 8.97656 8.97766 8.97921 8.98082 8.98240 8.98732 8.98834 8.99037 8.99254 8.99395 8.99485 8.99677 8.99826 8.99967 9.00058 9.00450 9.00593 9.00782 9.01063 9.01296 9.01458 9.01800 9.01931 9.02021 9.02100 9.02289 9.02586 9.02907 9.02969 9.03081 9.03333 9.03630 9.03673 9.03939 9.03966 9.04486 9.04629 9.04865 9.05096 9.05369 9.05431 9.05560 9.05820 9.06133 9.06454 9.06526 9.06776 9.07089 9.07139 9.07368 9.07650 9.07826 9.08275 9.08711 9.08741 9.08970 9.09142 9.09502 9.09705 9.09795 9.10247 9.10334 9.10893 9.11026 9.11346 9.11422 9.11632 9.12186 9.12524 9.12674 9.12863 9.13256 9.13438 9.13804 9.14179 9.14598 9.14960 9.15264 9.15456 9.15606 9.15729 9.16162 9.16590 9.16795 9.17192 9.17403 9.17746 9.17860 9.18151 9.18494 9.18649 9.18959 9.19376 9.19501 9.19934 9.20041 9.20590 9.20874 9.20894 9.21243 9.21398 9.21643 9.21718 9.22196 9.22431 9.22649 9.23220 9.23658 9.23896 9.24277 9.24494 9.24728 9.25576 9.25988 9.26295 9.26473 9.26781 9.26977 9.27507 9.27623 9.27809 9.28270 9.28475 9.28960 9.29307 9.29529 9.29742 9.29802 9.30527 9.31007 9.31040 9.31370 9.31540 9.31748 9.32300 9.32368 9.32651 9.32965 9.33383 9.33485 9.33969 9.34169 9.34508 9.34628 9.35290 9.35706 9.36035 9.36157 9.36593 9.36662 9.37171 9.37291 9.37387 9.37906 9.38173 9.38409 9.39039 9.39323 9.39715 9.40028 9.40228 9.40685 9.40968 9.41403 9.41938 9.42230 9.42884 9.43169 9.43629 9.43774 9.44118 9.44328 9.45057 9.45084 9.46156 9.47608 9.48197 9.49046 9.49547 9.50032 9.50400 9.51187 9.51932 9.52823 9.52952 9.53880 9.54953 9.55298 9.56641 9.57807 9.58037 9.58741 9.59616 9.60027 9.61510 9.62463 9.62954 9.63303 9.63943 9.64310 9.65259 9.66137 9.66533 9.67598 9.68607 9.69161 9.69276 9.69580 9.70286 9.71105 9.71350 9.71628 9.72161 9.72286 9.72993 9.73272 9.74780 9.75149 9.75948 9.76272 9.76740 9.77202 9.77324 9.78274 9.78367 9.78782 9.79241 9.79645 9.80113 9.80553 9.80650 9.81481 9.81959 9.82336 9.83136 9.83275 9.83468 9.84318 9.84753 9.85931 9.86318 9.86855 9.87410 9.87689 9.88102 9.88258 9.88595 9.88774 9.89252 9.89512 9.89795 9.90064 9.90291 9.90964 9.91033 9.91234 9.91486 9.91864 9.92350 9.92880 9.92951 9.93234 9.93707 9.94567 9.94705 9.95276 9.96133 9.97415 9.97966 9.98336 9.98633 9.99218 9.99545 10.00111 10.01282 10.01625 10.01804 10.01965 10.02369 10.02909 10.03183 10.03444 10.03619 10.04334 10.04846 10.05066 10.05253 10.05690 10.06078 10.06184 10.06391 10.06610 10.07269 10.07708 10.08397 10.08527 10.08775 10.09149 10.09305 10.09748 10.09843 10.10177 10.10269 10.10604 10.10716 10.11124 10.11628 10.11864 10.12134 10.12350 10.12787 10.13096 10.13521 10.13991 10.14100 10.14481 10.15530 10.15885 10.17710 10.18931 10.19230 10.19881 10.20655 10.20875 10.21222 10.21640 10.21709 10.21905 10.22187 10.22512 10.22977 10.23397 10.23533 10.23627 10.24301 10.24643 10.24792 10.25170 10.25713 10.26348 10.27218 10.28013 10.28607 10.28769 10.29388 10.29828 10.30110 10.30616 10.30639 10.31033 10.31344 10.31922 10.32099 10.32251 10.32653 10.32801 10.33314 10.33527 10.33949 10.34026 10.34364 10.34872 10.35048 10.35213 10.35561 10.35654 10.36047 10.36275 10.36450 10.36674 10.37040 10.37393 10.37659 10.37796 10.38412 10.39205 10.39389 10.39656 10.40163 10.40205 10.40654 10.41022 10.41156 10.41799 10.41890 10.42543 10.43058 10.43620 10.44311 10.44828 10.45451 10.45591 10.46264 10.46586 10.47020 10.47268 10.47447 10.48449 10.48872 10.49145 10.49742 10.50594 10.51829 10.51931 10.52390 10.52696 10.53836 10.54773 10.55012 10.55368 10.55788 10.55988 10.57379 10.57586 10.58023 10.58555 10.58697 10.58882 10.59090 10.59171 10.59572 10.59891 10.60220 10.60281 10.60712 10.60915 10.61339 10.61838 10.62195 10.62506 10.63213 10.63665 10.63835 10.64980 10.65379 10.65865 10.66058 10.66181 10.66276 10.66449 10.66887 10.67331 10.68297 10.68600 10.68783 10.69207 10.69831 10.70204 10.70483 10.71139 10.73204 10.75173 10.76024 10.77011 10.77899 10.78469 10.79582 10.79726 10.81773 10.82105 10.83719 10.84020 10.84345 10.85504 10.85726 10.86098 10.86295 10.86640 10.87361 10.88607 10.88973 10.89741 10.90976 10.92101 10.92182 10.93390 10.95295 10.96460 10.97355 10.99035 11.00243 11.01056 11.01603 11.01678 11.02021 11.02305 11.03190 11.03493 11.03665 11.03966 11.04887 11.05521 11.06386 11.06433 11.07437 11.08283 11.08358 11.08393 11.09071 11.09756 11.09786 11.10765 11.12586 11.17413 11.18217 11.18511 11.19068 11.20328 11.21743 11.23375 11.25600 11.26998 11.27346 11.28761 11.29016 11.40166 11.40823 11.75185 11.75511 11.86343 11.92797 11.93994 11.94992 11.96576 11.98056 11.98477 12.06745 12.07096 12.07729 12.08662 12.20643 12.22676 12.23281 12.25822 12.29557 12.34177 12.35789 12.42630 12.44891 12.46752 12.47382 12.48225 12.51386 12.51525 12.53761 12.55307 12.56850 12.57547 12.62248 12.62986 12.64546 12.66842 12.68213 12.69576 12.75482 12.79168 12.87832 12.89143 12.90500 12.91908 12.92156 12.93984 12.94291 12.95848 13.00456 13.01361 13.01620 13.02081 13.03082 13.04225 13.04836 13.05366 13.06329 13.06620 13.08504 13.09131 13.13256 13.18424 13.19057 13.19600 13.19778 13.21711 13.33424 13.34746 13.36003 13.38354 13.38874 13.39746 13.41111 13.42110 13.59262 13.61603 13.68146 13.70722 13.71660 13.74700 18.99123 19.14039 19.22410 21.63928 28.34054 28.39513 28.42334 28.43715 28.48776 28.50237 28.51394 28.54271 28.61777 28.66190 28.77206 28.79401 28.80692 28.81236 28.81812 28.82801 28.83797 28.84252 28.84614 28.85207 28.85729 28.86127 28.87006 28.87411 28.87931 28.88732 28.90241 28.96573 29.00022 29.09794 29.12393 29.14099 29.15795 29.16920 29.17103 29.17947 29.18641 29.20027 29.30944 29.31265 29.31604 29.32232 29.32942 29.33472 29.33639 29.36199 29.37059 29.44867 29.46594 29.48268 29.49576 29.54190 29.55945 29.59109 29.60301 29.60894 29.61355 29.61887 29.62596 29.64843 29.65046 38.32568 38.40004 38.54885 38.66465 43.56587 44.18323 46.26515 65.78223 72.18214 149.11831 149.18288 149.21251 149.22508 149.28485 149.29542 149.31301 149.32571 149.38931 149.40347 149.51147 149.55601 149.57182 149.58019 149.58691 149.59108 149.59645 149.60119 149.60560 149.61681 149.62459 149.62910 149.63640 149.64493 149.65093 149.66042 149.68137 149.70326 149.73678 149.82229 149.83358 149.85350 149.85774 149.86082 149.87075 149.87625 149.88302 149.90108 149.99980 150.00581 150.00849 150.01363 150.02354 150.02756 150.03550 150.09127 150.10083 150.18382 150.20287 150.21874 150.23331 150.25312 150.27576 150.31232 150.31652 150.32649 150.33093 150.33886 150.34477 150.36072 150.36397 199.62109 199.70265 199.86801 200.00586 376.32050 384.99184 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 C C C C C C H C H H H C H H H C C H H C H H H H N N C C H C C H H H C C C H H H H C C H H H Ir H H C P C C C C C C C C C C H C H C H C H C H C H C H H C H H C H H H H H C C C C C H H H N C C C C C H H H N H H C C C C H C H C H H H C C C C H C H C H H H -0.717254 -0.015396 -0.591417 0.298843 -0.739465 0.349792 0.155922 0.055751 0.132689 0.074707 0.135742 0.797762 0.101437 -0.127929 -0.224046 -0.022051 0.081187 0.344815 0.327698 0.348315 -0.039958 0.069095 0.135040 0.201753 -0.359129 -0.550393 0.310145 0.371029 0.212048 -0.539137 0.363240 -0.043712 0.074999 0.035409 -0.010833 -0.695849 0.697867 -0.050484 0.146319 -0.293509 0.170113 -0.710601 0.062196 0.127067 0.076610 0.114301 1.388592 -0.403355 -0.334632 -0.696702 -0.153116 -0.451918 -0.328285 -0.413408 -0.056635 -0.429622 -0.069634 -0.382973 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17.0650 GINC-NODE026 QSB14101 2024-10-19T00:00:00.000 0 [Ir(H)2(PhPy)2(IMes)(PPh3)] 1 1 Version=ES64L-G16RevC.01 HF=-3025.6351459 RMSD=8.252e-10 Dipole=0.9436541,1.1322992,1.630103 Quadrupole=-6.322143,-5.9926601,12.3148031,-5.6577197,7.6986504,3.9153989 PG=C01 [X(C61H59Ir1N4P1)] 0 0.5118901932 3.7313718342 2.0748293536 0 1.4995253117 3.4439092841 1.1190017475 0 2.8553928993 3.3881552054 1.443212872 0 3.2068763343 3.5814690317 2.7823330753 0 2.2568584015 3.8010454263 3.7739869815 0 0.9116755172 3.8778879057 3.3985549532 0 0.1568039431 4.0832825319 4.1541771462 0 2.6556243557 3.9690093764 5.2078714177 0 2.5061212648 4.9993657777 5.5440987781 0 2.0534604462 3.3359567555 5.8663512184 0 3.7063211011 3.7219313936 5.3680554553 0 -0.9155399387 3.9179578999 1.6673865461 0 -1.5531893755 4.0771808184 2.538323399 0 -1.0260471927 4.786555505 1.0083104514 0 -1.2986561732 3.0579501256 1.1125039756 0 1.1673893916 4.2880138759 -1.1734755031 0 0.5311215619 3.8550647267 -2.2818682862 0 1.6715811158 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