Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 104 104 (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=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 0 857.723861000001 AuxInfo=1/0/N:4;5;10;12;13;14;15;16;17;23;24;25;26;27;28;31;32;33;34;35;36;39;43;47;51;55;59;63;64;65;66;68;70;74;75;76;78;80;84;85;86;87;89;91;95;97;99;101;1;8;9;96;102;3;2;6;7;11;18;19;20;21;22;29;30;37;38;40;41;42;44;45;46;48;49;50;52;53;54;56;57;58;60;61;62;67;69;71;72;73;77;79;81;82;83;88;90;92;93;94;98;100;103;104/rA:104nIrH0P0C0C0H0H0N0N0C0H0C0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0C0H0C0H0C0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1471,-.3384,-.0287;-1.2001,-.5626,1.1984;-.6682,1.9673,.0511;-1.0015,-4.5168,-.5975;.3043,-4.6585,-.2831;-1.7553,-5.2366,-.8695;.9377,-5.5276,-.219;-1.2868,-3.1647,-.5182;.7887,-3.3878,-.0204;-.1825,-2.4431,-.1584;-1.5128,-.4123,-.8356;2.766,.385,-.514;1.5986,.2328,-1.3053;1.718,.5818,-2.6572;2.9212,1.0251,-3.1993;4.0605,1.1378,-2.4062;3.9754,.8265,-1.0595;.1565,-.4748,-1.591;.8545,.5104,-3.3131;2.9668,1.2789,-4.2536;4.9966,1.4796,-2.8329;4.8329,.9392,-.402;2.1237,-3.1428,.4454;3.1287,-2.8215,-.4676;2.3591,-3.2649,1.8194;4.3988,-2.5579,.0471;3.6443,-2.9944,2.2802;4.6731,-2.6213,1.4117;5.1925,-2.2814,-.6431;3.8499,-3.0816,3.345;-2.6031,-2.6331,-.753;-2.9476,-2.2339,-2.049;-3.4798,-2.524,.3274;-4.2085,-1.6754,-2.2371;-4.7367,-1.9698,.0822;-5.1151,-1.5277,-1.184;-4.4931,-1.3494,-3.2347;-5.4367,-1.8792,.9094;-3.0732,-2.953,1.7022;-2.6789,-3.9737,1.7155;-2.2821,-2.3037,2.0935;-3.9151,-2.9094,2.3935;-6.4525,-.8952,-1.4141;-6.35,.1761,-1.6151;-6.9603,-1.3304,-2.2782;-7.1071,-1.0067,-.5485;-1.9781,-2.3768,-3.181;-2.401,-1.9994,-4.1127;-1.0491,-1.8287,-2.9847;-1.6919,-3.4203,-3.3447;1.2598,-3.6751,2.7515;.9665,-4.7181,2.5933;1.5688,-3.5812,3.7938;.3552,-3.0755,2.6034;2.8774,-2.7773,-1.9433;3.1076,-3.7439,-2.4045;1.8379,-2.5449,-2.1831;3.5105,-2.0296,-2.4263;6.027,-2.2564,1.9348;6.1444,-1.1672,1.9656;6.1881,-2.6322,2.9466;6.8258,-2.6432,1.2987;.5462,2.9299,1.0087;.3506,3.1552,2.376;1.7695,3.2888,.4291;1.3513,3.7439,3.1416;-.5915,2.8774,2.8408;2.7694,3.87,1.1998;1.9412,3.1136,-.6292;2.5622,4.1013,2.5559;1.1807,3.9302,4.1971;3.7118,4.1437,.7365;3.34,4.5645,3.1538;-2.5935,3.7188,1.0736;-3.3041,1.4212,.8745;-3.8598,4.0725,1.5181;-1.8275,4.483,.9723;-4.5754,1.7835,1.3085;-3.0943,.3866,.6243;-4.8539,3.1047,1.636;-4.0735,5.1063,1.7671;-5.3476,1.0251,1.3922;-5.8442,3.3844,1.9793;-.7726,2.7692,-1.5924;-.3695,4.0894,-1.8109;-1.3676,2.0599,-2.6416;-.5242,4.673,-3.0637;.068,4.6692,-1.0046;-1.5306,2.6501,-3.8882;-1.7078,1.0404,-2.4803;-1.0991,3.9546,-4.1054;-.1988,5.6956,-3.222;-1.9953,2.0893,-4.6927;-1.2196,4.413,-5.081;-2.3009,2.3856,.7596;1.4949,-.1596,1.4238;1.6235,-.1276,2.8752;.9096,.5893,3.2948;3.0843,.2941,3.0913;3.1937,1.2495,3.6079;2.6252,.1956,.9087;3.6227,.4656,1.7514;1.3977,-1.1074,3.3046;3.6911,-.4628,3.5921; g16 Output=TS_PhOx_CHAct_30_optbbt_qzsolv.log nprocshared=20 mem=90GB oldchk=TS_PhOx_CHAct_30_optbbt chk=TS_PhOx_CHAct_30_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 TS_PhOx_CHAct_30 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 99 100 101 102 103 104 193 1 31 12 12 1 1 14 14 12 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 12 12 12 12 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 14 12 1 12 1 12 16 1 1 192.9633000 1.0078250 30.9737634 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 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 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 3 1 1 0 0 1 1 2 2 0 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 2 0 1 0 1 0 0 1 1 1150.3800000 1.0000000 12.9400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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 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 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 104 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 0.0665595 0.0548523 0.0425356 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= 5100 5099 5099 5099 5100 MxSgAt= 104 MxSgA2= 104. 1 Closed 1 1 1 -2544.86009468239 -2544.92390960136 -0.063814918971 -2545.10961105060 -0.185701449236 -2545.10417378755 0.005437263046 -2545.11114342467 -0.006969637125 -2545.11140386967 -0.000260445000 -2545.11149019403 -0.000086324359 -2545.11150505690 -0.000014862864 -2545.11150617283 -0.000001115937 -2545.11150642829 -0.000000255457 -2545.11150645234 -0.000000024051 -2545.11150646167 -0.000000009330 -2545.11150646406 -0.000000002392 -2545.11150646426 -0.000000000193 -2545.11150646464 -0.000000000387 -2545.11150646445 0.000000000198 -2545.11150646 16 2.465166348803e+03 -2.324517128945e+04 9.544086134765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12015126857 LenY= 11982960945 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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65.89566 72.21601 149.05142 149.11208 149.19761 149.23291 149.30041 149.37548 149.42606 149.47667 149.50941 149.54004 149.54742 149.56174 149.58146 149.58349 149.59422 149.60504 149.61128 149.62150 149.64717 149.72228 149.81164 149.81587 149.83397 149.84177 149.84859 149.85672 149.86595 149.87055 149.91371 149.98757 149.99158 149.99940 150.01083 150.03484 150.09220 150.10272 150.12834 150.18118 150.19551 150.19640 150.20975 150.31369 150.31830 150.31949 150.32210 150.32664 150.33393 150.33678 199.79701 199.84516 200.01911 256.24902 376.31061 385.05297 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 Ir H P C C H H N N C H C C C C C C H H H H H C C C C C C H H C C C C C C H H C H H H C H H H C H H H C H H H C H H H C H H H C C C C H C H C H H H C C C H C H C H H H C C C C H C H C H H H C N C H C H C O H H 0.342991 0.299760 -0.489649 -0.033181 0.039979 0.343574 0.348742 -0.400093 -0.432780 -0.587502 0.230579 -0.583506 -0.911996 -0.024076 0.216080 0.094266 0.211638 0.385352 0.225097 0.149632 0.169674 0.178495 0.107271 -0.543730 -0.825344 0.339211 0.347013 -0.741121 0.110308 0.161844 0.114332 -0.748942 -0.748150 0.225865 0.225368 -0.715028 0.205611 0.232187 0.446585 -0.018037 0.008231 0.164529 0.023307 0.077979 0.133492 0.136966 0.487180 0.149379 -0.093679 0.001895 0.444294 0.058662 0.092372 -0.036942 0.232602 0.098025 0.065271 0.052945 0.086011 0.045408 0.166012 0.165773 -0.455065 0.065688 -0.291337 -0.034876 0.159921 0.055716 0.222870 -0.107991 0.240412 0.230741 0.222767 -0.111359 -0.274007 -0.008845 0.129419 -0.093361 0.137296 -0.035593 0.217026 0.146718 0.204930 -0.217840 0.009699 -0.270369 -0.043647 0.212461 -0.019127 0.224399 -0.093415 0.211351 0.217333 0.203906 -0.243825 -1.116217 0.441251 0.073375 0.424413 0.141312 0.119101 -0.504039 -0.003405 0.104185 1.00000 2.0435 -2.2245 1.6174 3.4264 -276.7378 -277.7920 -287.8580 1.5420 11.8675 0.1951 4.0581 3.0040 -7.0620 1.5420 11.8675 0.1951 -70.6959 -56.4899 28.8721 -19.0377 5.5456 51.0040 21.0543 32.4633 17.9002 -18.9295 -15539.8254 -13049.8772 -6804.5176 608.2957 -1154.6795 678.3259 222.2762 -762.9897 52.6479 -5034.2128 -3745.0205 -3283.4411 142.6123 -369.7391 236.0000 GINC-NODE017 QSB14101 2024-08-21T00:00:00.000 0 TS_PhOx_CHAct_30 1 1 Version=ES64L-G16RevC.01 HF=-2545.1115065 RMSD=2.917e-09 Dipole=0.652619,-0.8997264,0.6747912 Quadrupole=3.0170893,2.2333718,-5.2504611,1.1464172,8.8231731,0.1450475 PG=C01 [X(C48H50Ir1N3O1P1)] 0 -0.1470899084 -0.3383796687 -0.0287085602 0 -1.2000705965 -0.5625804914 1.1983680343 0 -0.6681988194 1.9672823803 0.0510690918 0 -1.0015012729 -4.5167952927 -0.5975116561 0 0.3043382734 -4.6585450523 -0.2831320632 0 -1.7553162009 -5.2366238325 -0.8695285838 0 0.9377182765 -5.5275655973 -0.2190165962 0 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