Gaussian 16 10-Apr-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 105 105 (5D, 7F) def2QZVP RM06L def2QZVP SP #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(superfine) geom=checkpoint guess=read sp 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 865.7458610000011 AuxInfo=1/0/N:8,43,12,20,31,37,16,17,6,4,27,28,50,5,42,1,3,30,36,2,35,25,26;73,76,79,61,63,65,67,69,71,55,56,57,58,59,60,52,53,54,51;101,97,99,90,88,95,96,87,86,94,85,105;47;48;49/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(14,15)(16,17,18,19)(20,21)(22,23);(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);(2,3)(6,7);;;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1;;;/rA:105nC3C3C3C3C3C3HCHHHCHHHC3C3HHCHHHHNNC3C3HC3CHHHC3C3CHHHHC3CHHHIrHHC3P4C3C3C3C3C3C3C3C3C3C3HC3HC3HC3HC3HC3HC3HHC3HHC3HHHHHC3C3C3C3HC3HHHC3C3C3C3HC3HC3HHHN/rB:s1;s2;s3;s4;s1s5;s6;s5;s8;s8;s8;s1;s12;s12;s12;;s16;s16;s17;s3;s20;s20;s20;s4;s2s16;s17;;;s27;s27;s30;s31;s31;s31;s26s30;s28s35;s36;s37;s37;s37;s28;s27s28;s42;s43;s43;s43;;s47;s47;s25s26s47;s47;s51;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65s67;s65;s67;s69s71;s69;s71;s73;s76;s79;;;s85;s86;s86;s87s88;s87;s88;s90;s85;s94;s94;s95;s95;s96;s96;s97s99;s97;s99;s101;s47s85s86;/rC:1.1502,-3.7221,-1.762;1.0443,-3.5581,-.3803;2.164,-3.5349,.4633;3.4183,-3.6563,-.1231;3.5764,-3.7793,-1.5062;2.435,-3.8147,-2.3029;2.5408,-3.9228,-3.38;4.9455,-3.8466,-2.1078;5.4883,-2.9095,-1.9481;5.5449,-4.6388,-1.6516;4.9084,-4.0308,-3.1822;-.0609,-3.8341,-2.635;-.3819,-4.8779,-2.7229;-.9111,-3.2742,-2.24;.1459,-3.478,-3.6462;-1.002,-4.4971,.657;-2.106,-3.9866,1.245;-.6726,-5.5119,.5077;-2.9512,-4.4627,1.7135;2.0061,-3.3081,1.9355;2.962,-3.3942,2.4531;1.5997,-2.3079,2.1387;1.3087,-4.0173,2.3918;4.2998,-3.6252,.513;-.2524,-3.4176,.2192;-2.0059,-2.6095,1.1596;-3.8529,-.4627,3.5427;-5.0227,-.4809,1.4506;-3.7705,-.128,4.5739;-2.8707,-1.3123,3.0338;-1.7254,-1.7772,3.8781;-1.7502,-2.8618,4.0276;-.7646,-1.5456,3.4085;-1.7455,-1.3079,4.862;-3.0006,-1.7257,1.7055;-4.0714,-1.3336,.8966;-4.2043,-1.8358,-.5078;-4.8492,-1.186,-1.1013;-3.234,-1.9135,-1.0056;-4.6457,-2.8382,-.5311;-5.8593,-.1589,.8354;-4.9348,-.0388,2.7711;-5.997,.8461,3.3478;-6.2772,1.6433,2.6544;-6.9083,.2777,3.5583;-5.6795,1.3042,4.2862;-.2626,-.2591,.1966;-1.7805,.0637,.2731;-.3665,-.1138,1.7773;-.8582,-2.2269,.518;.0779,2.0648,.17;.4335,2.7289,-1.4934;-1.383,3.0173,.7321;1.4045,2.7164,1.2483;-.6112,2.7777,-2.4265;1.7307,3.0255,-1.9165;-1.625,4.3177,.2758;-2.2155,2.4746,1.7158;1.8455,4.0397,1.1337;1.9375,1.9079,2.2541;-.364,3.1311,-3.7455;-1.6252,2.542,-2.1111;1.9755,3.3823,-3.2395;2.5569,2.9715,-1.2138;-2.6855,5.0554,.7876;-.9892,4.755,-.4885;-3.2672,3.2217,2.2331;-2.0401,1.466,2.0792;2.8204,4.5314,1.9912;1.4273,4.6885,.3692;2.9101,2.404,3.1159;1.5788,.8878,2.3608;.9321,3.4363,-4.1555;-1.1839,3.1723,-4.4553;2.988,3.6199,-3.551;-3.5066,4.5104,1.7694;-2.8675,6.0601,.4211;-3.8982,2.7919,3.0041;3.3572,3.7128,2.9814;3.1581,5.5574,1.8912;3.3157,1.7679,3.8961;1.1242,3.7204,-5.1848;-4.3296,5.0911,2.1723;4.1164,4.1003,3.6524;1.1577,-.4243,-2.6705;-1.1583,-.5551,-2.7824;1.2269,-.549,-4.0639;-1.1551,-.6397,-4.1621;-2.0885,-.551,-2.2236;.0713,-.6509,-4.8164;2.1951,-.5737,-4.5483;-2.0916,-.7055,-4.7025;.1258,-.7401,-5.8959;2.3692,-.2164,-1.8604;3.5296,.3146,-2.4441;2.3994,-.4772,-.4838;4.6583,.5833,-1.6855;3.5324,.5701,-3.4979;3.5312,-.2126,.2789;1.6164,-1.0897,-.0074;4.6625,.3282,-.3161;5.5355,1.0077,-2.1621;3.53,-.4484,1.3379;5.5429,.5434,.2796;-.0427,-.459,-2.0389;/R:/0/N:8,43,12,20,31,37,101,73,76,79,97,99,61,63,65,67,69,71,90,88,95,96,55,56,57,58,59,60,87,86,16,17,6,4,27,28,5,42,1,3,30,36,94,52,53,54,85,2,35,50,47,25,26,105,51/E:(1,2)(3,4,5,6)(8,9,10)(11,12)(13,14,15,16,17,18)(21,22)(23,24,25,26,27,28)(31,32)(33,34,35,36)(37,38)(39,40,41,42)(44,45,46)(48,49)(52,53)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.5,55.4 g16 Output=IrH2PhPyIMesPPh3_2_08_optbbt_r_qznosolv.log nprocshared=20 mem=90GB oldchk=IrH2PhPyIMesPPh3_2_08_optbbt_r chk=IrH2PhPyIMesPPh3_2_08_optbbt_r_qznosolv #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=1,74=-53,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 [Ir(H)2(PhPy)(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 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 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 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 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 14.0030740 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 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 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 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 4.5500000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 105 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. 0.0621646 0.0538909 0.0419525 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= 5193 5192 5192 5193 5193 MxSgAt= 105 MxSgA2= 105. 1 Closed 1 1 1 -2545.80981807014 -2545.87304950959 -0.063231439448 -2546.05668897125 -0.183639461655 -2546.05436852841 0.002320442840 -2546.05867388154 -0.004305353135 -2546.05874937956 -0.000075498021 -2546.05885120614 -0.000101826581 -2546.05886810896 -0.000016902814 -2546.05886881778 -0.000000708820 -2546.05886993766 -0.000001119881 -2546.05887000038 -0.000000062719 -2546.05887001088 -0.000000010501 -2546.05887001386 -0.000000002985 -2546.05887001462 -0.000000000759 -2546.05887001483 -0.000000000206 -2546.05887001466 0.000000000164 -2546.05887001469 -0.000000000022 -2546.05887001 17 2.466294403151e+03 -2.339918575319e+04 9.619426986493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12013481591 LenY= 11980493799 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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8.96398 8.96968 8.97162 8.97411 8.97665 8.97776 8.98353 8.98589 8.98752 8.99001 8.99244 8.99392 8.99873 9.00143 9.00267 9.00355 9.01033 9.01074 9.01326 9.01856 9.02228 9.02315 9.02900 9.03456 9.03461 9.04035 9.04161 9.04843 9.04912 9.05212 9.05441 9.05721 9.06400 9.06692 9.06864 9.07462 9.07940 9.08194 9.08768 9.08972 9.09203 9.09564 9.09828 9.10350 9.10532 9.10954 9.11427 9.11806 9.12402 9.12799 9.13124 9.13561 9.14082 9.14567 9.15025 9.15206 9.15563 9.16499 9.16607 9.17099 9.17469 9.18107 9.18261 9.18620 9.18944 9.19345 9.19488 9.19734 9.20256 9.20326 9.20688 9.21196 9.21457 9.21703 9.22056 9.22197 9.22495 9.22680 9.23075 9.23290 9.23534 9.23873 9.24063 9.24578 9.25144 9.25404 9.25938 9.26268 9.26713 9.27096 9.27439 9.27773 9.27938 9.28291 9.28806 9.28911 9.29503 9.29851 9.30047 9.30469 9.31120 9.31557 9.31975 9.32272 9.32688 9.33373 9.33974 9.34420 9.34780 9.34916 9.35740 9.37065 9.38063 9.38473 9.38865 9.39573 9.41237 9.41579 9.41934 9.43100 9.43409 9.44987 9.45606 9.46948 9.48105 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10.82126 10.82521 10.83373 10.84416 10.85270 10.90612 10.91645 10.93067 10.93233 10.93375 10.94653 10.94687 10.95014 10.95447 10.95787 10.96393 10.96495 10.99555 10.99961 11.00060 11.00811 11.01031 11.02793 11.03239 11.04306 11.10166 11.10759 11.11621 11.13049 11.13733 11.14483 11.17052 11.18252 11.19224 11.19504 11.36216 11.67310 11.68701 11.80352 11.84344 11.84970 11.89677 11.90628 11.91892 11.98369 11.98848 12.01778 12.15061 12.15740 12.16333 12.22607 12.23387 12.23810 12.31975 12.32244 12.33166 12.34711 12.36523 12.39270 12.44965 12.46126 12.49388 12.51048 12.54551 12.55401 12.56828 12.60687 12.67673 12.77337 12.78222 12.80432 12.82832 12.83552 12.85531 12.87627 12.89543 12.90043 12.92282 12.94003 12.94366 12.95253 12.97880 12.99966 13.00097 13.02461 13.06332 13.07990 13.10284 13.21263 13.24342 13.25767 13.26930 13.29479 13.30310 13.38616 13.52840 13.54117 13.55404 13.57292 13.58728 13.60761 18.97600 19.04831 19.08439 21.60137 28.18523 28.24269 28.33833 28.35961 28.40861 28.52653 28.54971 28.61751 28.65526 28.66818 28.69082 28.71638 28.72419 28.73858 28.74923 28.76009 28.76705 28.77194 28.78275 28.80032 28.84499 28.86302 28.90220 29.01534 29.04349 29.05604 29.06849 29.07770 29.08523 29.08995 29.12139 29.22811 29.23083 29.23419 29.24437 29.25452 29.28544 29.29995 29.36473 29.37174 29.37957 29.38831 29.46882 29.50760 29.51667 29.51990 29.53561 29.53759 29.54897 29.58265 38.37334 38.44480 38.60404 44.12026 45.36184 46.36354 65.75231 72.14244 148.95564 149.01682 149.12091 149.15618 149.20864 149.27289 149.32498 149.38363 149.40671 149.42821 149.44920 149.47773 149.49740 149.50128 149.50812 149.51340 149.52912 149.53602 149.55077 149.56608 149.61668 149.62983 149.66514 149.73568 149.74367 149.76568 149.76844 149.77072 149.78178 149.79009 149.82423 149.91663 149.91853 149.92714 149.93579 149.95471 150.01396 150.02895 150.09780 150.10709 150.11328 150.12010 150.18104 150.23515 150.23673 150.24041 150.24376 150.24773 150.25839 150.29973 199.68232 199.76032 199.94703 376.24554 384.97464 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 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 H C H H H C C C C H C H C H H H N -0.650574 0.041894 -0.804229 0.345702 -0.720592 0.382322 0.193114 0.109946 0.021150 0.122343 0.151702 0.257736 0.070963 0.033133 0.047799 0.028382 0.030174 0.335043 0.317888 0.572632 0.126508 -0.036956 -0.021495 0.152532 -0.424522 -0.421198 0.367018 0.352772 0.236283 -0.795661 0.432021 -0.014958 -0.008552 0.142458 0.153135 -0.664982 0.400081 0.134031 -0.107523 0.022906 0.202651 -0.796064 0.028556 0.082393 0.146121 0.103507 0.172949 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Version=ES64L-G16RevC.01 HF=-2546.05887 RMSD=2.130e-09 Dipole=0.2425502,-0.9153401,-1.0935012 Quadrupole=6.1234024,-4.3902498,-1.7331526,1.0580613,-9.0529757,0.5278464 PG=C01 [X(C50H50Ir1N3P1)] 0 1.1501540321 -3.7220744215 -1.7619899688 0 1.0442870709 -3.5581331944 -0.3803220942 0 2.1640377513 -3.5348759433 0.4632819084 0 3.4183318132 -3.6562675605 -0.1231056545 0 3.576367532 -3.779265309 -1.5062308738 0 2.4349673516 -3.8146753956 -2.302934561 0 2.5408058552 -3.922799773 -3.3800324771 0 4.9454785176 -3.8466378939 -2.1077539731 0 5.4882725265 -2.9095243175 -1.9480918915 0 5.544855645 -4.6387727517 -1.6516383388 0 4.9083998665 -4.0308070776 -3.1821949652 0 -0.0609346339 -3.8341041032 -2.634980702 0 -0.3818700814 -4.8778939811 -2.7229358617 0 -0.9110990905 -3.274160454 -2.2400058529 0 0.1458983851 -3.477963081 -3.6461649471 0 -1.0019510934 -4.4970958182 0.6570105396 0 -2.1059584378 -3.9866238611 1.2449919614 0 -0.672568402 -5.5118730611 0.5077434569 0 -2.9511943277 -4.4627397919 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0 -3.2672450519 3.2217234061 2.23308243 0 -2.040077298 1.4659685931 2.0791744548 0 2.8203925831 4.5313855136 1.9912399595 0 1.4272637164 4.6884856271 0.3691944985 0 2.9100495302 2.4040106672 3.1159345312 0 1.5788177542 0.8877912618 2.3608182971 0 0.9320985561 3.4362550931 -4.1555360055 0 -1.1838754766 3.1723422987 -4.4553130962 0 2.9879717965 3.6198541826 -3.5509930031 0 -3.5066053826 4.5103870934 1.7693746861 0 -2.8675027313 6.0600745348 0.4210743541 0 -3.8981865035 2.7919265228 3.0040707466 0 3.3571731592 3.7128209219 2.9813613092 0 3.1580682475 5.5573659731 1.8911858618 0 3.3156656323 1.7678685386 3.8960568376 0 1.1241734581 3.7204084925 -5.1848099597 0 -4.3296484344 5.0911224501 2.1723119383 0 4.1163594894 4.1003312131 3.652379056 0 1.157724182 -0.424301871 -2.6705032136 0 -1.1583004378 -0.5550809375 -2.7824497631 0 1.2268911728 -0.5489950336 -4.0638934827 0 -1.155138651 -0.6396845536 -4.1620853541 0 -2.0884520029 -0.5509662461 -2.2235961817 0 0.0713104554 -0.6509228299 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