Gaussian 16 19-Aug-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 110 110 (5D, 7F) def2QZVP RM06L def2QZVP SP #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvpintegral(superfine) geom=checkpoint guess=read sp scrf(smd,solvent=dichloromethane) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 948.6625610000011 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;86;90;91;92;94;95;99;100;101;102;104;106;85;89;47;25;26;110;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;87;88;93;96;97;98;103;105;107;108;109/rA:110nC0C0C0C0C0C0H0C0H0H0H0C0H0H0H0C0C0H0H0C0H0H0H0H0N0N0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0C0C0H0H0H0IrH0H0C0P0C0C0C0C0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0H0H0H0Cl0C0H0H0Cl0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2622,-3.9446,.9131;-.6465,-3.7018,-.3207;-1.3579,-3.6733,-1.5192;-2.7401,-3.8553,-1.4552;-3.4009,-4.0676,-.2474;-2.6403,-4.129,.9223;-3.1392,-4.3022,1.8729;-4.8902,-4.2086,-.1896;-5.3388,-3.3737,.358;-5.335,-4.2303,-1.1853;-5.1868,-5.1231,.3308;-.4726,-3.9248,2.1846;-1.0943,-4.1948,3.0393;.3792,-4.6111,2.1575;-.0625,-2.9242,2.37;1.7521,-4.3439,-.443;2.9319,-3.6934,-.3322;1.5227,-5.3861,-.5906;3.9498,-4.0454,-.3569;-.6668,-3.4427,-2.8265;.0838,-2.6507,-2.7514;-.1452,-4.3431,-3.1693;-1.3806,-3.1632,-3.6035;-3.3152,-3.8201,-2.3773;.7585,-3.3913,-.3287;2.6318,-2.3524,-.1607;5.2202,.2756,-.5688;4.9679,-.228,1.7582;5.6939,.845,-1.3655;4.2514,-.6705,-.909;3.9038,-.8932,-2.3482;3.1562,-1.6756,-2.4847;3.5188,.0235,-2.8063;4.7907,-1.1786,-2.9207;3.6362,-1.3689,.132;4.0035,-1.1903,1.4753;3.431,-2.0401,2.5686;3.9952,-2.9743,2.6663;3.4817,-1.5285,3.5312;2.3909,-2.3172,2.3854;5.2553,-.0665,2.7942;5.5787,.5247,.7525;6.6043,1.5606,1.0958;6.7929,2.2365,.2598;6.2947,2.16,1.9565;7.5598,1.0992,1.3635;.0796,-.4429,.0373;-.5218,-.8806,-1.3212;-.9231,-1.4562,.6793;1.2814,-2.1325,-.1524;-1.7406,1.0204,.2607;-1.4054,2.5857,1.1537;-2.572,1.526,-1.2879;-3.1331,.2812,1.2091;-.544,3.5255,.5698;-1.8812,2.8213,2.4473;-3.0221,2.8266,-1.5253;-2.8799,.5177,-2.2092;-4.4626,.5917,.9057;-2.8698,-.5751,2.2838;-.1668,4.6689,1.2637;-.1776,3.3678,-.4413;-1.4983,3.9665,3.1413;-2.5567,2.111,2.9144;-3.7657,3.1138,-2.6668;-2.813,3.6164,-.8107;-3.6381,.8052,-3.335;-2.5414,-.5001,-2.0298;-5.5018,.0477,1.6533;-4.6939,1.2545,.078;-3.9096,-1.1108,3.0338;-1.8445,-.8271,2.5337;-.6378,4.8889,2.5562;.4943,5.3898,.793;-1.8818,4.14,4.1416;-4.0821,2.1042,-3.5673;-4.113,4.1271,-2.8399;-3.8769,.0138,-4.0383;-5.2291,-.8042,2.7177;-6.5281,.2925,1.4008;-3.6868,-1.7732,3.8645;-.3431,5.7805,3.0991;-4.6739,2.3275,-4.449;-6.0417,-1.2272,3.2989;.8086,.1023,2.7358;1.2348,1.7864,3.2225;.9841,2.4377,2.3869;.646,2.0111,4.1077;2.9453,1.9684,3.608;2.3722,1.705,.0728;1.3708,1.9472,-1.9934;3.0353,2.9163,-.0214;2.5364,1.0656,.9344;2.0337,3.1709,-2.165;2.8557,3.6736,-1.1709;3.6884,3.2322,.7844;1.9099,3.7033,-3.1008;3.3654,4.622,-1.3042;.5316,1.4429,-3.0958;-.2405,2.337,-3.8488;.5812,.1021,-3.4891;-.9306,1.9052,-4.9718;-.3145,3.3756,-3.5382;-.099,-.3256,-4.6226;1.1868,-.5912,-2.9161;-.8512,.5745,-5.3695;-1.5338,2.6084,-5.536;-.0228,-1.361,-4.9373;-1.3749,.2401,-6.2589;1.5302,1.2213,-.8584; g16 Output=IrH2DCMPhPyIMesPPh3_7_optbbt_qzsolv.log nprocshared=20 mem=90GB oldchk=IrH2DCMPhPyIMesPPh3_7_optbbt chk=IrH2DCMPhPyIMesPPh3_7_optbbt_qzsolv #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=9,74=-53,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=3,13=1,38=6,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 [Ir(H)2(DCM)(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 99 100 101 102 103 104 105 106 107 108 109 110 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 35 12 1 1 35 12 12 12 1 12 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 34.9688527 12.0000000 1.0078250 1.0078250 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 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 3 0 1 1 3 0 0 0 1 0 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 14.2400000 3.6000000 1.0000000 1.0000000 14.2400000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 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 110 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 Dichloromethane 8.930000 2.028346 0.0543837 0.0441038 0.0407775 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= 5379 5357 5364 5375 5379 MxSgAt= 110 MxSgA2= 110. 1 Closed 1 1 1 -3505.63767469852 -3505.70673944135 -0.069064742833 -3505.90137616220 -0.194636720842 -3505.89357406602 0.007802096174 -3505.90837690375 -0.014802837726 -3505.90953319756 -0.001156293814 -3505.90958002896 -0.000046831401 -3505.90959537541 -0.000015346443 -3505.90959662491 -0.000001249504 -3505.90959715694 -0.000000532029 -3505.90959719953 -0.000000042588 -3505.90959720462 -0.000000005090 -3505.90959720705 -0.000000002437 -3505.90959720732 -0.000000000271 -3505.90959720792 -0.000000000598 -3505.90959720775 0.000000000173 -3505.90959720764 0.000000000107 -3505.90959721 17 3.424603478700e+03 -2.900993788491e+04 1.164502168818e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12006063051 LenY= 11969369745 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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8.82087 8.82394 8.82661 8.82936 8.83214 8.83434 8.83494 8.83627 8.83921 8.84239 8.84446 8.84574 8.84637 8.85165 8.85412 8.85494 8.85714 8.86028 8.86292 8.86440 8.86772 8.86937 8.87341 8.87747 8.88025 8.88117 8.88376 8.88579 8.88749 8.89019 8.89117 8.89359 8.89652 8.89848 8.90032 8.90195 8.90622 8.90901 8.91355 8.91467 8.91655 8.91990 8.92221 8.92483 8.92651 8.92678 8.93500 8.93635 8.93638 8.94047 8.94143 8.94550 8.94568 8.94910 8.95292 8.95544 8.95685 8.95742 8.96176 8.96291 8.96458 8.96605 8.96698 8.97293 8.97526 8.97645 8.97999 8.98348 8.98616 8.98667 8.98931 8.99205 8.99416 8.99828 9.00038 9.00123 9.00366 9.00507 9.00821 9.00897 9.01071 9.01174 9.01433 9.01577 9.02041 9.02323 9.02935 9.03094 9.03185 9.03394 9.03629 9.03832 9.04072 9.04217 9.04549 9.04912 9.05215 9.05422 9.05789 9.05957 9.06088 9.06232 9.06518 9.07027 9.07068 9.07102 9.07718 9.07903 9.08444 9.08698 9.08759 9.09071 9.09407 9.09716 9.10049 9.10070 9.10460 9.11102 9.11377 9.11640 9.11835 9.12393 9.12707 9.12802 9.13006 9.13799 9.13901 9.14201 9.14922 9.15332 9.15543 9.16205 9.16582 9.16945 9.17141 9.17207 9.17806 9.18042 9.18593 9.18605 9.18805 9.19064 9.19143 9.19842 9.19964 9.20139 9.20735 9.21295 9.21887 9.22212 9.22664 9.22801 9.23040 9.23777 9.24575 9.24711 9.25243 9.25735 9.26007 9.26156 9.26490 9.26562 9.27035 9.27664 9.27866 9.28086 9.28390 9.28678 9.28814 9.28966 9.29450 9.29577 9.30186 9.30284 9.30603 9.30939 9.31153 9.31564 9.32125 9.32339 9.32727 9.33451 9.33627 9.34028 9.34364 9.34518 9.34637 9.34965 9.35490 9.35705 9.36265 9.36410 9.36743 9.37176 9.37369 9.38166 9.38435 9.39033 9.39098 9.39214 9.40101 9.40458 9.40788 9.41179 9.41823 9.42403 9.43276 9.43813 9.44330 9.44743 9.44880 9.45418 9.46470 9.46874 9.47840 9.48138 9.48837 9.50074 9.51043 9.51403 9.52959 9.53770 9.55092 9.56480 9.57617 9.58496 9.59929 9.60823 9.61290 9.62413 9.63983 9.64223 9.65452 9.65854 9.66458 9.67569 9.68535 9.69259 9.69491 9.70098 9.70360 9.71288 9.71489 9.72248 9.72771 9.72920 9.73657 9.74659 9.74939 9.75455 9.76621 9.76943 9.78066 9.78578 9.79633 9.80194 9.80231 9.81493 9.82638 9.83295 9.83500 9.83731 9.84318 9.84654 9.85054 9.85817 9.86467 9.87085 9.87829 9.88290 9.88463 9.89005 9.89130 9.89238 9.89615 9.90053 9.90392 9.90670 9.91033 9.91283 9.91464 9.91872 9.92539 9.93206 9.93907 9.94256 9.94724 9.95039 9.96044 9.96445 9.96827 9.97419 9.98062 9.98314 9.98812 9.99119 10.00149 10.00436 10.01355 10.01839 10.02905 10.02985 10.03568 10.04008 10.04228 10.04609 10.05573 10.05937 10.06258 10.06378 10.06698 10.07065 10.07513 10.08016 10.08409 10.08570 10.09009 10.10103 10.10270 10.10341 10.10716 10.10831 10.11446 10.11816 10.11868 10.12377 10.12785 10.13458 10.13659 10.16225 10.17043 10.18638 10.18780 10.19131 10.20273 10.20698 10.21042 10.21485 10.21852 10.22048 10.22167 10.22354 10.22589 10.23085 10.23381 10.23556 10.23862 10.24083 10.24168 10.25203 10.25413 10.26810 10.27317 10.28039 10.28588 10.28837 10.29346 10.29829 10.30070 10.30217 10.30696 10.30938 10.31120 10.31733 10.32092 10.32413 10.32877 10.33033 10.33749 10.33849 10.34190 10.34733 10.34791 10.34934 10.35249 10.36352 10.36740 10.36926 10.37365 10.37513 10.37888 10.38299 10.38567 10.38694 10.38974 10.39369 10.39557 10.39941 10.40722 10.41238 10.41698 10.41878 10.43066 10.43316 10.43879 10.44681 10.45004 10.45433 10.46194 10.47522 10.48676 10.49549 10.50580 10.51010 10.51957 10.53770 10.54599 10.54724 10.54951 10.55622 10.57189 10.57431 10.57762 10.57970 10.58338 10.58599 10.58694 10.59225 10.59523 10.60688 10.60941 10.61317 10.61615 10.61956 10.62122 10.63292 10.63911 10.64168 10.64498 10.64924 10.65422 10.65549 10.65626 10.66124 10.66475 10.66630 10.67072 10.67736 10.67996 10.69939 10.70920 10.71673 10.72507 10.75608 10.76309 10.76944 10.77460 10.78259 10.79608 10.80874 10.81809 10.82554 10.82848 10.83500 10.84560 10.85037 10.85141 10.85490 10.85837 10.86401 10.86469 10.88179 10.88779 10.89399 10.90382 10.90840 10.91999 10.92971 10.94678 10.96458 10.98220 10.99455 11.00043 11.00511 11.00891 11.01104 11.01465 11.02361 11.03077 11.03259 11.03607 11.03965 11.04180 11.05274 11.05583 11.06346 11.07107 11.08058 11.08661 11.09872 11.10564 11.10796 11.13001 11.16368 11.17354 11.18274 11.18730 11.19088 11.20601 11.21781 11.22311 11.25696 11.25996 11.27461 11.29793 11.36100 11.40976 11.48634 11.75155 11.77165 11.88188 11.92515 11.94952 11.96406 11.97324 11.98140 12.06759 12.08932 12.09269 12.19394 12.22807 12.24907 12.26189 12.26901 12.34112 12.35002 12.43093 12.43281 12.45146 12.47833 12.48567 12.49269 12.52275 12.53933 12.54379 12.56652 12.58717 12.62755 12.66244 12.68461 12.72253 12.85962 12.86396 12.89059 12.89696 12.92348 12.92928 12.93839 12.94953 12.97482 13.00820 13.01730 13.02835 13.03659 13.04059 13.04736 13.05607 13.06957 13.12198 13.13783 13.16776 13.17732 13.20251 13.33162 13.34781 13.35343 13.36155 13.37453 13.41171 13.59332 13.61672 13.65151 13.66367 13.68185 13.69119 18.94983 19.16558 19.24900 21.66884 28.37532 28.41470 28.43145 28.44811 28.49557 28.53187 28.62594 28.63447 28.75548 28.77571 28.78686 28.78975 28.81230 28.82429 28.82704 28.83828 28.84419 28.84878 28.85596 28.85881 28.88105 28.88481 28.95398 28.98171 29.09692 29.11940 29.14255 29.15345 29.15825 29.17415 29.17559 29.19407 29.30089 29.31087 29.31248 29.32133 29.33294 29.36937 29.37709 29.44571 29.45900 29.46657 29.48037 29.55565 29.56484 29.58567 29.59740 29.60528 29.60831 29.61225 29.62020 29.65734 29.68413 38.41887 38.52812 38.68558 41.85872 41.87510 41.88798 41.89802 41.96495 41.98168 43.34348 44.29527 46.36804 65.74740 72.21136 99.46423 99.55542 149.15939 149.20590 149.22618 149.23340 149.29220 149.32429 149.35978 149.41260 149.49161 149.53939 149.54927 149.56617 149.57244 149.58510 149.59902 149.60173 149.60929 149.61299 149.61663 149.63168 149.63751 149.65367 149.72218 149.75293 149.81835 149.83386 149.84481 149.85010 149.86227 149.86699 149.87374 149.89224 149.98856 149.99917 150.00288 150.01245 150.02429 150.10124 150.10607 150.18349 150.19325 150.20071 150.22065 150.26909 150.30530 150.31398 150.31972 150.32475 150.32972 150.33684 150.37081 199.72354 199.84370 200.02968 376.31412 385.04288 528.36228 528.51756 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 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 Cl C H H Cl C C C H C C H H H C C C C H C H C H H H N -0.809809 0.141320 -0.633479 0.318257 -0.748421 0.273182 0.143095 0.117471 0.006851 0.150746 0.108337 0.548027 0.137839 -0.038076 -0.009641 0.027252 0.025668 0.346500 0.364366 0.388299 -0.091095 0.013672 0.125406 0.214387 -0.425631 -0.447064 0.305827 0.339028 0.227454 -0.536536 0.275238 0.065784 -0.001834 0.114399 -0.046009 -0.650701 0.378143 0.074571 0.071396 -0.057763 0.144534 -0.757236 0.093802 0.125564 0.057510 0.138571 0.907080 -0.039786 -0.130486 -0.637009 -0.326112 -0.432452 -0.703124 -0.454882 -0.280113 0.059057 0.070407 -0.321706 0.018901 -0.278863 0.063553 0.028337 -0.115564 0.256302 0.007403 0.253964 0.061334 0.342827 -0.034618 0.169060 0.005138 0.162376 -0.080026 0.224610 0.224379 -0.069031 0.198225 0.186321 -0.077375 0.203052 0.205957 0.222063 0.206132 0.192923 -0.096346 0.113695 0.153801 0.305426 -0.200660 -0.416635 -0.056965 -0.041718 -0.057899 0.142963 0.098863 0.236501 0.245105 0.233452 -0.507482 0.075905 -0.415967 -0.052300 0.071351 0.004872 0.248756 -0.065945 0.163457 0.217865 0.227938 -0.525489 1.00000 2.8313 1.9887 -0.4107 3.4843 -311.1818 -306.1048 -326.3431 4.1880 2.7766 0.5941 3.3615 8.4384 -11.7999 4.1880 2.7766 0.5941 22.3255 -2.9080 50.7737 60.7431 -19.3472 27.8665 -85.1415 10.4239 18.3109 21.8111 -17512.3490 -12892.3783 -10885.1618 -244.7718 -679.7327 -578.3564 -24.4623 -427.3201 7.5262 -5051.8538 -4701.9454 -3856.4066 -192.8446 -257.6429 -225.6925 GINC-NODE021 QSB14101 2024-08-19T00:00:00.000 0 [Ir(H)2(DCM)(PhPy)(IMes)(PPh3)] 1 1 Version=ES64L-G16RevC.01 HF=-3505.9095972 RMSD=1.371e-09 Dipole=1.0595784,0.6716282,-0.0775584 Quadrupole=2.4991792,6.2737485,-8.7729277,3.1136733,2.0643686,0.4416622 PG=C01 [X(C51H52Cl2Ir1N3P1)] 0 -1.2622458179 -3.9446060705 0.9130498681 0 -0.6465400963 -3.7018286865 -0.3207297193 0 -1.3579280169 -3.673344058 -1.5192214928 0 -2.740069032 -3.855296877 -1.4551553717 0 -3.4008984099 -4.067618102 -0.247418748 0 -2.640284402 -4.129039322 0.9223359424 0 -3.139158093 -4.3021967666 1.8729038602 0 -4.8902127523 -4.2086286291 -0.1896416132 0 -5.3388500268 -3.3737090866 0.3580081181 0 -5.3350191257 -4.2303066664 -1.18531388 0 -5.1867674678 -5.1230911711 0.330835282 0 -0.4726481579 -3.9247856511 2.1845756811 0 -1.0942754428 -4.1947998998 3.0392658433 0 0.3791755717 -4.6111367905 2.1574641023 0 -0.0625058721 -2.9241559455 2.3700172919 0 1.7521486791 -4.3439211226 -0.442952805 0 2.9319467917 -3.6934260715 -0.3321538705 0 1.5227376853 -5.3861374601 -0.5905617911 0 3.9498365395 -4.0454224447 -0.3568686702 0 -0.6668427015 -3.4427253466 -2.8265140189 0 0.0838081487 -2.6507402246 -2.751425742 0 -0.1451618757 -4.3430512037 -3.1692831704 0 -1.3806103978 -3.1632262001 -3.6035127155 0 -3.3152194213 -3.8201159643 -2.377344985 0 0.7584915475 -3.391270513 -0.3287167256 0 2.6317867581 -2.3523641392 -0.1606515893 0 5.2202330902 0.2755523071 -0.5688254615 0 4.9679367527 -0.2279562188 1.7582131279 0 5.6938851694 0.8449811731 -1.3655485434 0 4.2513928463 -0.6705060499 -0.9089995861 0 3.9037945954 -0.8931671333 -2.3482389924 0 3.1561525995 -1.6756028085 -2.4846902176 0 3.5188475114 0.023507221 -2.806253467 0 4.790739171 -1.1785836461 -2.9207282738 0 3.6361718354 -1.3688975319 0.1320342674 0 4.0035313544 -1.1903320079 1.475346049 0 3.4309981666 -2.0400920607 2.5685752624 0 3.9952042833 -2.9743370391 2.6662507969 0 3.481725137 -1.5285387069 3.5312382818 0 2.3908805043 -2.3172296789 2.3854000669 0 5.2552802471 -0.0665248523 2.7941558091 0 5.5787492778 0.5246761943 0.7524646467 0 6.6043482848 1.5605678825 1.0957534194 0 6.7928979666 2.2364532397 0.2597634038 0 6.2947194438 2.1600190483 1.9564763627 0 7.559840808 1.0992023705 1.3635173579 0 0.0795946095 -0.4429154973 0.0372651495 0 -0.521820674 -0.8806043922 -1.3211528907 0 -0.9231066386 -1.4561842777 0.679272054 0 1.281404205 -2.1325076095 -0.1523880481 0 -1.7405629855 1.0204439542 0.2606914642 0 -1.4054060822 2.5857103958 1.1537011638 0 -2.5719685839 1.5260375522 -1.2878616215 0 -3.1331213953 0.281152164 1.2090539311 0 -0.5439616908 3.5255362747 0.569822877 0 -1.8812257721 2.8212991834 2.4473144188 0 -3.0220725066 2.8266193455 -1.525261844 0 -2.8798552975 0.5176844175 -2.2092293044 0 -4.4626321347 0.5916574472 0.905744062 0 -2.869823158 -0.575051861 2.2837847033 0 -0.1667528485 4.6689308949 1.2636793991 0 -0.1776118354 3.3677943936 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1.7863617253 3.2225049592 0 0.9840644045 2.4376664888 2.3869328961 0 0.6460229786 2.0110649364 4.1076821221 0 2.9453140035 1.9683766967 3.6080318893 0 2.3722473314 1.7050157905 0.0728093928 0 1.3707932058 1.9472372487 -1.9933567181 0 3.0352826239 2.9163395821 -0.0214269394 0 2.5363560901 1.0656038783 0.9344120207 0 2.0336565338 3.1709030533 -2.1649656734 0 2.8557114976 3.673583842 -1.1709237781 0 3.6884044442 3.2322456144 0.7843756543 0 1.9098887544 3.7032599669 -3.1008280912 0 3.365443364 4.6220228462 -1.3041683033 0 0.5315731331 1.4429093265 -3.095826942 0 -0.2405083566 2.3370250245 -3.8488305872 0 0.5811559591 0.1020715048 -3.4890984704 0 -0.9306009977 1.9052454469 -4.9718404106 0 -0.3145043946 3.3755650729 -3.5381919554 0 -0.0989511123 -0.3255635671 -4.6225520824 0 1.1867739979 -0.5912273962 -2.916055083 0 -0.8511879428 0.5744665994 -5.3694542306 0 -1.5338272241 2.6083760316 -5.536038627 0 -0.0228258004 -1.361018971 -4.9372604085 0 -1.3749154758 0.2400729284 -6.2589210732 0 1.5302474251 1.2213383727 -0.858402562