Gaussian 16 21-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 124 124 (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 1015.8622610000016 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;92;93;94;95;101;102;103;104;106;108;112;113;114;115;117;119;47;25;26;91;98;123;124;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;89;90;96;97;99;100;105;107;109;110;111;116;118;120;121;122/rA:124nC0C0C0C0C0C0H0C0H0H0H0C0H0H0H0C0C0H0H0C0H0H0H0H0N0N0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0C0C0H0H0H0IrH0H0C0P0C0C0C0C0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0H0N0C0C0C0C0H0H0N0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5073,3.7271,2.0701;1.4878,3.4178,1.1126;2.8417,3.3229,1.436;3.1963,3.484,2.7795;2.2506,3.7136,3.7735;.9091,3.8411,3.3967;.1601,4.0661,4.1528;2.6491,3.8414,5.2116;2.5017,4.8622,5.5761;2.0437,3.1924,5.852;3.6986,3.5862,5.3664;-.908,3.9887,1.6594;-1.5555,4.1134,2.528;-.9739,4.9022,1.0577;-1.3137,3.184,1.0411;1.1278,4.294,-1.1662;.4713,3.8747,-2.2683;1.6347,5.2172,-.9395;.2843,4.3553,-3.2142;3.897,3.0018,.4233;4.2823,1.9863,.5713;3.534,3.066,-.6028;4.7509,3.6762,.5218;4.2454,3.3981,3.0534;1.0531,3.2604,-.2442;.0051,2.6006,-1.9993;-1.1629,.4,-4.7556;-3.0596,1.3975,-3.6847;-.7453,-.2495,-5.5217;-.2909,1.0794,-3.9071;1.1905,.9741,-4.0827;1.7161,1.0265,-3.1283;1.47,.0403,-4.5755;1.5713,1.7929,-4.7042;-.8494,1.8943,-2.919;-2.2284,2.0933,-2.8068;-2.7803,3.0246,-1.776;-2.2934,4.0043,-1.812;-3.8511,3.1744,-1.9094;-2.6218,2.6299,-.7666;-4.1356,1.5373,-3.6062;-2.5479,.5419,-4.6602;-3.4516,-.1854,-5.6083;-3.348,.2016,-6.6265;-3.2125,-1.2516,-5.6527;-4.5015,-.0832,-5.3277;.0509,.2232,-.0961;-1.324,.3745,-.8159;.769,-.0176,-1.4552;.355,2.187,-.7339;-.3634,-2.0955,-.1075;-.2817,-2.8893,1.5337;-1.9784,-2.6251,-.8154;.7116,-3.1184,-1.1941;-1.4125,-2.9692,2.3542;.9704,-3.1986,2.0811;-2.525,-3.875,-.5018;-2.5863,-1.8526,-1.8089;1.0445,-4.4406,-.8866;1.0308,-2.6176,-2.4604;-1.2946,-3.3638,3.6827;-2.3899,-2.709,1.9571;1.087,-3.5829,3.412;1.86,-3.1462,1.4594;-3.678,-4.3203,-1.136;-2.0461,-4.5094,.238;-3.7342,-2.3072,-2.4494;-2.1642,-.8908,-2.0866;1.7055,-5.2345,-1.8182;.7772,-4.8637,.0766;1.6729,-3.4191,-3.3941;.759,-1.5987,-2.721;-.0463,-3.6671,4.2166;-2.182,-3.4285,4.3037;2.0643,-3.8291,3.8155;-4.2887,-3.5356,-2.1091;-4.0954,-5.2868,-.8745;-4.1969,-1.6905,-3.2141;2.0174,-4.7283,-3.0743;1.9622,-6.2575,-1.5638;1.9124,-3.0156,-4.3733;.0424,-3.9759,5.2528;-5.1875,-3.8861,-2.605;2.5227,-5.3533,-3.8032;-.5144,-.0897,3.1939;-2.2715,1.1671,2.4798;-.7271,.3095,4.5022;-1.6717,1.3104,4.6805;-.1513,-.1103,5.3182;-1.8213,1.793,5.6447;-1.2053,.3925,2.1499;3.2102,-.8747,.8674;2.1857,.5161,2.357;3.0265,.0881,3.3708;3.865,-.9703,3.0566;2.9833,.5327,4.3581;4.4792,-1.4582,3.8113;2.206,.0092,1.115;.2609,-.8103,2.9589;1.4359,1.2763,2.5468;3.5741,-1.2204,-.5134;3.4874,-.2638,-1.5294;4.1806,-2.4539,-.7833;4.0213,-.5285,-2.7843;3.0405,.7011,-1.3089;4.6825,-2.725,-2.0456;4.2637,-3.184,.0141;4.6172,-1.7574,-3.045;3.9901,.233,-3.5565;5.1367,-3.6886,-2.2498;5.0364,-1.96,-4.0253;-3.3471,1.3855,1.5033;-3.6421,.4043,.551;-4.1817,2.5058,1.6126;-4.7433,.5446,-.2828;-3.0234,-.484,.4919;-5.2733,2.6487,.7698;-3.9688,3.2459,2.3756;-5.5588,1.6668,-.1764;-4.9714,-.2354,-1.0021;-5.912,3.5211,.8575;-6.4241,1.773,-.8232;3.9811,-1.426,1.814;-2.4658,1.7039,3.6915; g16 Output=IrH2PhPm2IMesPPh3_optbbt_qzsolv_CHCl3.log nprocshared=10 mem=45GB oldchk=IrH2PhPm2IMesPPh3_optbbt chk=IrH2PhPm2IMesPPh3_optbbt_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(PhPm)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 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 1 14 12 12 12 12 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 14 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 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 14.0030740 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 1 2 0 0 0 0 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 2 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 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 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 4.5500000 4.5500000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 124 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 0.0439220 0.0409261 0.0358655 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= 5875 5783 5815 5850 5875 MxSgAt= 124 MxSgA2= 124. 1 Closed 1 1 1 -3057.42696472159 -3057.46547130718 -0.038506585584 -3057.70977027119 -0.244298964008 -3057.69701451783 0.012755753356 -3057.72540326616 -0.028388748327 -3057.72727494567 -0.001871679511 -3057.72733169211 -0.000056746439 -3057.72735592131 -0.000024229199 -3057.72735824049 -0.000002319182 -3057.72735894748 -0.000000706987 -3057.72735903183 -0.000000084350 -3057.72735904155 -0.000000009726 -3057.72735904845 -0.000000006901 -3057.72735904903 -0.000000000575 -3057.72735904866 0.000000000364 -3057.72735904938 -0.000000000713 -3057.72735904906 0.000000000320 -3057.72735904933 -0.000000000275 -3057.72735905 18 2.975528787291e+03 -3.133598896001e+04 1.315857837931e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 6039797760 LenX= 5945788310 LenY= 5898831554 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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7.59512 7.59901 7.60253 7.60288 7.60689 7.60910 7.61346 7.61459 7.61628 7.62122 7.62290 7.62586 7.62627 7.63012 7.63212 7.63682 7.63899 7.64090 7.64245 7.64616 7.64785 7.65074 7.65266 7.65682 7.65897 7.66244 7.66469 7.67011 7.67161 7.67347 7.67524 7.67910 7.68312 7.68657 7.68908 7.69033 7.69118 7.69530 7.69778 7.70038 7.70087 7.70341 7.70577 7.70739 7.71161 7.71245 7.71421 7.71599 7.71821 7.71954 7.72286 7.72526 7.72721 7.72829 7.73069 7.73347 7.73610 7.73688 7.73863 7.74123 7.74163 7.74543 7.74568 7.74894 7.74976 7.75288 7.75437 7.75556 7.75811 7.75893 7.76059 7.76361 7.76369 7.76708 7.76792 7.77123 7.77242 7.77343 7.77623 7.77905 7.78120 7.78294 7.78467 7.79094 7.79245 7.79329 7.79439 7.80282 7.80509 7.80663 7.80913 7.81305 7.81479 7.81696 7.81766 7.82229 7.82414 7.82594 7.82908 7.83226 7.83698 7.83779 7.84138 7.84412 7.84509 7.84710 7.84754 7.85134 7.85203 7.85494 7.85778 7.86082 7.86329 7.86771 7.87085 7.87175 7.87543 7.87716 7.87891 7.88190 7.88644 7.88894 7.89252 7.89346 7.89571 7.90130 7.90225 7.90654 7.90767 7.90943 7.91160 7.91320 7.91420 7.91614 7.92202 7.92269 7.92447 7.92737 7.93031 7.93368 7.93668 7.94082 7.94115 7.94346 7.94550 7.94643 7.95180 7.95259 7.95584 7.95710 7.96012 7.96403 7.96587 7.96689 7.96859 7.96978 7.97074 7.97593 7.97616 7.98375 7.98583 7.98871 7.98933 7.99309 7.99778 7.99812 8.00060 8.00191 8.00705 8.01004 8.01225 8.01631 8.01808 8.01875 8.02229 8.02396 8.02897 8.03305 8.03551 8.03945 8.04072 8.04281 8.04582 8.04755 8.04875 8.05323 8.05880 8.05922 8.06684 8.06790 8.07128 8.07233 8.07593 8.07973 8.08147 8.08267 8.08861 8.09030 8.09210 8.09421 8.09783 8.10245 8.10319 8.10578 8.10793 8.10876 8.11324 8.11653 8.11990 8.12233 8.12905 8.13444 8.13671 8.13799 8.14158 8.14641 8.14873 8.15069 8.15478 8.15779 8.15919 8.16006 8.16272 8.16526 8.16890 8.17121 8.17593 8.17656 8.17852 8.18057 8.18508 8.18589 8.18667 8.18817 8.19054 8.19369 8.19477 8.19576 8.20225 8.20543 8.20625 8.21168 8.21356 8.21623 8.21856 8.22419 8.22690 8.23010 8.23164 8.23325 8.23802 8.23974 8.24166 8.24255 8.24432 8.24564 8.24927 8.25492 8.25699 8.25984 8.26204 8.26487 8.26759 8.26900 8.27333 8.27510 8.27742 8.28060 8.28144 8.28282 8.28575 8.28854 8.29047 8.29281 8.29527 8.29754 8.29927 8.30190 8.30370 8.30583 8.31055 8.31271 8.31440 8.31624 8.31693 8.32167 8.32425 8.32464 8.32647 8.32759 8.33074 8.33267 8.33541 8.33948 8.34125 8.34259 8.34358 8.34693 8.35087 8.35159 8.35338 8.35473 8.36082 8.36318 8.36483 8.36518 8.36884 8.37052 8.37350 8.37861 8.37943 8.38278 8.38676 8.38775 8.39030 8.39229 8.39515 8.39959 8.40157 8.40522 8.40765 8.41095 8.41255 8.41400 8.41723 8.42079 8.42168 8.42553 8.42883 8.43210 8.43385 8.43551 8.43717 8.43964 8.44301 8.44328 8.44742 8.45036 8.45481 8.45602 8.45758 8.46511 8.46766 8.47008 8.47421 8.47470 8.47714 8.47910 8.48300 8.48337 8.48649 8.48802 8.48866 8.49155 8.49475 8.49783 8.49888 8.50111 8.50228 8.50405 8.50523 8.50945 8.51010 8.51375 8.51616 8.51762 8.52037 8.52316 8.52791 8.52923 8.52956 8.53456 8.53948 8.54024 8.54186 8.54439 8.54787 8.54991 8.55163 8.55462 8.55637 8.55834 8.55895 8.56214 8.56387 8.56624 8.56719 8.56860 8.56923 8.57306 8.57366 8.57496 8.57594 8.57722 8.57858 8.58028 8.58145 8.58349 8.58633 8.58661 8.58760 8.59077 8.59193 8.59341 8.59528 8.59739 8.59881 8.60077 8.60248 8.60340 8.60561 8.60646 8.60842 8.61036 8.61085 8.61346 8.61399 8.61681 8.61874 8.61905 8.62156 8.62189 8.62345 8.62494 8.62834 8.62920 8.63061 8.63310 8.63495 8.63808 8.63840 8.64148 8.64226 8.64289 8.64537 8.64586 8.64782 8.64936 8.65225 8.65241 8.65553 8.65785 8.65970 8.66154 8.66244 8.66548 8.66735 8.66920 8.67115 8.67264 8.67583 8.67748 8.67864 8.67981 8.68279 8.68358 8.68612 8.68906 8.69013 8.69134 8.69220 8.69432 8.69711 8.69756 8.70182 8.70243 8.70331 8.70498 8.70771 8.71006 8.71163 8.71297 8.71596 8.71760 8.71895 8.71952 8.72089 8.72248 8.72481 8.72629 8.72842 8.73050 8.73062 8.73200 8.73385 8.73559 8.73699 8.73859 8.74132 8.74267 8.74405 8.74525 8.74611 8.74803 8.75021 8.75337 8.75422 8.75730 8.75816 8.76162 8.76337 8.76468 8.76497 8.76573 8.76669 8.76957 8.77058 8.77273 8.77356 8.77510 8.77650 8.77790 8.77923 8.78190 8.78577 8.78596 8.78819 8.79021 8.79173 8.79219 8.79420 8.79572 8.79644 8.79983 8.80065 8.80309 8.80414 8.80653 8.80942 8.81267 8.81449 8.81581 8.81784 8.81990 8.82145 8.82445 8.82628 8.83036 8.83309 8.83443 8.83760 8.83826 8.83952 8.84199 8.84353 8.84487 8.84703 8.84837 8.85054 8.85360 8.85489 8.85891 8.85954 8.86044 8.86381 8.86620 8.86967 8.87556 8.87598 8.87804 8.88104 8.88387 8.88400 8.88853 8.88997 8.89092 8.89571 8.89917 8.90332 8.90383 8.90468 8.90603 8.90829 8.91124 8.91280 8.91449 8.91703 8.91763 8.92066 8.92400 8.92494 8.92859 8.93102 8.93290 8.93382 8.93781 8.93951 8.94300 8.94371 8.94566 8.94888 8.95226 8.95399 8.95455 8.95605 8.95837 8.96082 8.96373 8.96589 8.96813 8.97178 8.97232 8.97439 8.97823 8.97958 8.98218 8.98252 8.98500 8.98653 8.98845 8.99073 8.99177 8.99627 8.99729 8.99955 9.00328 9.00408 9.00560 9.00727 9.01184 9.01291 9.01512 9.01833 9.01900 9.02138 9.02191 9.02553 9.02725 9.02775 9.03170 9.03476 9.03582 9.03734 9.03889 9.04145 9.04262 9.04518 9.04591 9.04911 9.04971 9.05261 9.05556 9.05945 9.06065 9.06411 9.06580 9.06972 9.07152 9.07530 9.07936 9.08043 9.08084 9.08327 9.08498 9.08816 9.08913 9.09297 9.09910 9.10214 9.10276 9.10678 9.11087 9.11260 9.11466 9.11843 9.12032 9.12129 9.12489 9.12800 9.13139 9.13408 9.13572 9.14150 9.14453 9.14642 9.14868 9.15024 9.15380 9.15562 9.15950 9.16231 9.16391 9.16430 9.16777 9.17136 9.17362 9.17651 9.18230 9.18276 9.18517 9.18540 9.18983 9.19445 9.19874 9.19960 9.20247 9.20601 9.20831 9.21098 9.21367 9.21659 9.21932 9.22078 9.22385 9.22852 9.23083 9.23342 9.23744 9.24027 9.24506 9.24985 9.25064 9.25728 9.25933 9.26329 9.26418 9.26918 9.27019 9.27417 9.27662 9.27875 9.28150 9.28870 9.29346 9.29396 9.29512 9.29975 9.30479 9.30613 9.30700 9.31017 9.31120 9.31587 9.31637 9.31963 9.32137 9.32345 9.32758 9.33032 9.33323 9.33476 9.34000 9.34514 9.34577 9.35054 9.35293 9.35649 9.35886 9.35969 9.36515 9.36696 9.36852 9.37103 9.37244 9.37652 9.37858 9.38271 9.38787 9.39407 9.39614 9.39921 9.40327 9.40522 9.40873 9.40976 9.41554 9.42051 9.42193 9.42703 9.42906 9.43460 9.43720 9.44111 9.44332 9.45819 9.46670 9.46962 9.47981 9.48519 9.48794 9.49384 9.49625 9.49951 9.50567 9.50681 9.51550 9.53294 9.53533 9.54095 9.54827 9.56041 9.56825 9.57681 9.58910 9.59015 9.59693 9.60779 9.61343 9.62184 9.62284 9.62771 9.63713 9.64832 9.65982 9.66561 9.67638 9.67855 9.68228 9.68750 9.68894 9.69561 9.70436 9.70903 9.71106 9.71241 9.71800 9.72057 9.72578 9.72826 9.73188 9.73807 9.74516 9.74941 9.76253 9.76492 9.77005 9.77594 9.77893 9.78134 9.78675 9.79047 9.79438 9.79841 9.80590 9.81160 9.81529 9.82423 9.83137 9.83257 9.83604 9.83963 9.84814 9.85354 9.86132 9.86333 9.86684 9.87557 9.87735 9.88223 9.88260 9.88714 9.89013 9.89325 9.89427 9.89788 9.90129 9.90529 9.90608 9.90811 9.91271 9.91506 9.91856 9.92443 9.92549 9.92883 9.94043 9.94426 9.94751 9.95469 9.96287 9.96618 9.97137 9.97204 9.97776 9.98385 9.98737 9.99470 10.00447 10.00573 10.00969 10.01264 10.01707 10.01947 10.02542 10.02726 10.03482 10.04110 10.04383 10.04555 10.04973 10.05253 10.05669 10.05932 10.06113 10.06269 10.06857 10.07814 10.07927 10.08123 10.08385 10.08793 10.09058 10.09389 10.09677 10.09883 10.10030 10.10513 10.10848 10.11193 10.11504 10.11752 10.12142 10.12405 10.12676 10.12842 10.13676 10.13976 10.14141 10.14742 10.15039 10.16047 10.16168 10.17403 10.17541 10.18635 10.19664 10.19833 10.20387 10.20680 10.21027 10.21677 10.21905 10.22237 10.22291 10.22407 10.22702 10.23414 10.23695 10.24022 10.24219 10.24355 10.24651 10.24862 10.25384 10.25508 10.25840 10.27130 10.28234 10.28709 10.29080 10.29685 10.30156 10.30233 10.30429 10.30687 10.30950 10.31459 10.31598 10.31875 10.32454 10.32812 10.33377 10.33854 10.34326 10.34768 10.34870 10.34939 10.35412 10.35507 10.35894 10.36096 10.36431 10.36704 10.37088 10.37293 10.37645 10.37789 10.38316 10.39011 10.39451 10.39529 10.39545 10.39752 10.40116 10.40339 10.40698 10.40723 10.41330 10.41647 10.42171 10.42509 10.43150 10.43416 10.43612 10.44276 10.44539 10.45121 10.46028 10.46291 10.46395 10.46488 10.46897 10.47223 10.47476 10.47952 10.48813 10.49293 10.49673 10.50293 10.51789 10.52067 10.53711 10.54305 10.54732 10.54898 10.55613 10.55862 10.57097 10.57598 10.58014 10.58367 10.58426 10.58793 10.59134 10.59213 10.59921 10.59949 10.60229 10.60545 10.60647 10.60945 10.61399 10.61652 10.62506 10.63554 10.63634 10.63756 10.64553 10.65194 10.65845 10.65884 10.66197 10.66396 10.67541 10.67869 10.67913 10.68246 10.68717 10.68957 10.69284 10.70142 10.70236 10.71945 10.72638 10.74827 10.75227 10.75767 10.76048 10.76988 10.77925 10.79422 10.81523 10.81919 10.82101 10.83165 10.83573 10.84207 10.84436 10.85133 10.85551 10.85893 10.86269 10.86421 10.87113 10.89702 10.90692 10.91400 10.91822 10.93255 10.94658 10.94732 10.95542 10.97132 10.99696 11.00473 11.01275 11.01427 11.01625 11.01790 11.02098 11.02285 11.03498 11.03751 11.03811 11.04352 11.05607 11.05730 11.06774 11.07239 11.07637 11.08263 11.08324 11.09038 11.09194 11.10284 11.10758 11.11721 11.12256 11.16807 11.17577 11.17867 11.18378 11.19566 11.21473 11.23178 11.25152 11.26775 11.27155 11.28426 11.28589 11.48611 11.49557 11.71310 11.72686 11.74994 11.75523 11.86450 11.92674 11.96113 11.98019 11.98518 12.03350 12.03776 12.06648 12.07099 12.07953 12.08742 12.19658 12.20254 12.21217 12.22448 12.28091 12.29487 12.31281 12.32565 12.35594 12.37631 12.39045 12.45220 12.45586 12.47450 12.48954 12.49491 12.51181 12.52285 12.52388 12.54860 12.56623 12.56800 12.61664 12.63001 12.66617 12.67509 12.73544 12.74004 12.75612 12.78182 12.87465 12.87984 12.89891 12.90901 12.91568 12.93524 12.93729 12.95149 12.99607 13.00826 13.01257 13.02145 13.02707 13.03508 13.03962 13.04943 13.05930 13.08469 13.10301 13.17629 13.18357 13.18517 13.18897 13.21016 13.25956 13.28405 13.33398 13.37163 13.38276 13.39517 13.40346 13.41536 13.59163 13.61517 13.67684 13.69776 13.70485 13.73914 18.99211 19.16011 19.20689 21.64228 28.32742 28.38706 28.40003 28.43764 28.48385 28.49433 28.51983 28.58580 28.64075 28.65809 28.74000 28.76781 28.77670 28.79356 28.80323 28.80855 28.83567 28.83724 28.84189 28.84655 28.85242 28.85585 28.86417 28.86766 28.88379 28.88716 28.89928 29.03927 29.06841 29.09758 29.12085 29.13879 29.15669 29.16555 29.16884 29.18308 29.21518 29.22622 29.30639 29.31327 29.32167 29.32878 29.33072 29.36273 29.37007 29.41575 29.44124 29.45276 29.46602 29.48604 29.49385 29.58614 29.60010 29.60598 29.61122 29.61640 29.62529 29.63919 29.64188 38.15844 38.16737 38.31046 38.37284 38.55175 38.66527 43.58166 44.24758 46.28508 65.78765 72.18409 149.10440 149.17760 149.19171 149.22094 149.27338 149.29382 149.31855 149.34653 149.38607 149.40650 149.50929 149.51287 149.55137 149.56108 149.57233 149.58073 149.59007 149.59808 149.60357 149.60852 149.61233 149.62013 149.62193 149.63331 149.64434 149.65071 149.65902 149.76476 149.80353 149.82222 149.83154 149.84949 149.85664 149.85895 149.87009 149.87959 149.90478 149.91779 149.99669 150.00295 150.01100 150.02094 150.02226 150.09228 150.10056 150.12327 150.16304 150.18154 150.20414 150.22260 150.23090 150.30693 150.31364 150.32354 150.32835 150.33855 150.34207 150.35057 150.35429 199.43014 199.44126 199.60732 199.67260 199.87168 200.00698 376.31852 384.99690 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 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 H N C C C C 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 N N -0.699089 0.033342 -0.563217 0.270742 -0.747314 0.346872 0.149134 0.094247 0.132556 0.048949 0.135953 0.734089 0.140003 -0.101306 -0.217306 -0.004106 0.072890 0.348014 0.331151 0.309746 -0.016892 0.076420 0.135988 0.215784 -0.386735 -0.524250 0.285952 0.384838 0.224890 -0.463069 0.344099 -0.045193 0.061843 0.037391 -0.003856 -0.705883 0.746919 -0.061118 0.134475 -0.301276 0.170352 -0.734927 0.062211 0.126873 0.076308 0.115112 1.354546 -0.415173 -0.360392 -0.762384 -0.183673 -0.463417 -0.340104 -0.387003 -0.055507 -0.379756 -0.064137 -0.407250 0.100221 -0.375939 0.017572 0.192980 0.103346 0.202802 0.011768 0.172086 -0.092020 0.214345 -0.008894 0.215011 0.088943 0.064315 -0.092067 0.240748 0.199191 0.070184 0.203012 0.062231 -0.082695 0.198365 0.152203 0.231335 0.207409 0.216739 -0.352931 0.846538 -0.158056 0.272241 0.225099 0.303200 -0.652852 0.801836 -0.523541 -0.082826 0.366450 0.156827 0.294132 -0.589112 0.170465 0.268954 -0.603486 -0.414759 0.113292 0.007385 0.249838 -0.054684 0.138858 -0.032940 0.227490 0.160248 0.226169 -0.743759 -0.266505 0.169025 -0.018457 0.287072 -0.032378 0.189390 -0.069131 0.076612 0.222757 0.226972 -0.626927 -0.599051 1.00000 2.0982 2.9605 3.2363 4.8621 -366.2223 -351.5740 -324.9177 4.4038 16.1278 2.3622 -18.6509 -4.0027 22.6536 4.4038 16.1278 2.3622 -77.0478 50.8284 108.9927 37.0214 21.9304 -72.5042 85.7621 13.4131 -2.8611 32.3082 -16731.0512 -16024.8623 -15170.2947 374.7569 -498.1783 335.7372 -1380.3938 -786.3248 -1237.1026 -5168.8051 -5178.2657 -5254.4475 -270.4631 -434.1489 137.2383 GINC-NODE008 QSB14101 2024-10-22T00:00:00.000 0 [Ir(H)2(PhPm)2(IMes)(PPh3)] 1 1 Version=ES64L-G16RevC.01 HF=-3057.727359 RMSD=9.661e-10 Dipole=0.8299909,1.2012477,1.2177739 Quadrupole=-13.866511,-2.9758936,16.8424046,3.2741427,11.9906215,1.7562462 PG=C01 [X(C59H57Ir1N6P1)] 0 0.507284281 3.7271375497 2.0700747759 0 1.4877618906 3.4178468614 1.112611794 0 2.8417029597 3.3229466579 1.4360128324 0 3.1963432548 3.4840219058 2.7795424516 0 2.2506155683 3.7136440086 3.7734946573 0 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