Gaussian 16 18-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 103 103 (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 0 855.7311610000011 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;90;91;93;95;47;25;26;99;100;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;92;94;96;97;98;101;102;103/rA:103nC0C0C0C0C0C0H0C0H0H0H0C0H0H0H0C0C0H0H0C0H0H0H0H0N0N0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0C0C0H0H0H0IrH0H0C0P0C0C0C0C0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0C0C0C0H0C0H0C0H0H0H0N0N0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7099,-3.596,1.6866;-1.441,-3.4593,.3233;-2.4545,-3.3216,-.6352;-3.7704,-3.3047,-.1862;-4.0868,-3.394,1.1718;-3.0469,-3.5414,2.087;-3.2783,-3.6283,3.1462;-5.5105,-3.3014,1.6248;-5.6183,-3.5523,2.6808;-5.8978,-2.2869,1.4835;-6.1587,-3.9685,1.0514;-.6155,-3.8368,2.6794;-.3768,-4.9041,2.7424;.3086,-3.3207,2.4102;-.909,-3.5138,3.6795;.6038,-4.6208,-.4719;1.8176,-4.2315,-.92;.1576,-5.5953,-.3641;2.6608,-4.7966,-1.281;-2.1177,-3.1244,-2.0816;-3.0158,-3.1288,-2.7002;-1.6026,-2.167,-2.2384;-1.4423,-3.8977,-2.4596;-4.5714,-3.1907,-.913;-.0796,-3.4654,-.1293;1.8485,-2.8502,-.8467;4.1962,-.9192,-2.9592;5.0479,-.9929,-.7193;4.2903,-.5974,-3.9936;3.0819,-1.6743,-2.5914;2.0286,-2.0512,-3.586;2.2093,-1.5762,-4.5505;1.9993,-3.1335,-3.7509;1.0322,-1.7578,-3.2417;2.9861,-2.0716,-1.2562;3.9579,-1.7511,-.3027;3.8245,-2.2189,1.1131;2.8118,-2.0533,1.4929;4.0163,-3.2936,1.2011;4.5298,-1.706,1.7681;5.811,-.7278,.0082;5.1876,-.5709,-2.0429;6.388,.2204,-2.4627;7.2889,-.4007,-2.4594;6.2763,.6244,-3.4704;6.5782,1.053,-1.7798;.2389,-.3295,-.1217;1.7767,-.1442,-.0957;.4752,-.2392,-1.6894;.6759,-2.3472,-.3515;.0952,2.0136,-.1838;-.3999,2.7809,1.3977;1.6932,2.8121,-.5921;-1.0333,2.7288,-1.4326;.4956,2.7074,2.4739;-1.6755,3.3055,1.6134;2.0487,4.0629,-.0771;2.5379,2.1918,-1.5187;-1.2374,4.112,-1.5008;-1.6605,1.9025,-2.3662;.1265,3.1638,3.7309;1.4898,2.295,2.3184;-2.0417,3.7656,2.8753;-2.3911,3.3495,.7976;3.2315,4.6754,-.4756;1.4063,4.5595,.6441;3.7123,2.8144,-1.9229;2.2757,1.219,-1.9252;-2.0708,4.6511,-2.4708;-.7418,4.7695,-.7914;-2.494,2.4446,-3.3394;-1.4803,.8314,-2.3329;-1.145,3.6965,3.9344;.8316,3.1071,4.5538;-3.0339,4.1795,3.0267;4.0638,4.0545,-1.4007;3.5001,5.6426,-.0642;4.3521,2.3258,-2.6506;-2.7032,3.8173,-3.3898;-2.2234,5.7242,-2.5149;-2.9741,1.7941,-4.0634;-1.4306,4.0617,4.9153;4.9829,4.538,-1.7145;-3.351,4.2412,-4.1497;.6486,-.6384,3.112;-.0365,-.5647,4.3297;-1.3425,-.3129,3.986;-2.5254,.0708,1.8245;-3.6131,.7342,2.3935;-2.5443,-.2531,.4687;-4.7036,1.073,1.6065;-3.5877,1.0254,3.4368;-3.6382,.1019,-.3135;-1.8063,-.9429,.0384;-4.718,.7696,.2475;-5.54,1.596,2.0571;-3.6485,-.1718,-1.3632;-5.5681,1.0452,-.3661;-.1746,-.4523,2.0812;-1.4035,-.2419,2.6282;-2.2283,-.2004,4.589;.3628,-.6858,5.3228;1.698,-.8089,2.9231; g16 Output=IrH2PhPzIMesPPh3_04_optbbt_r_qzsolv_CHCl3.log nprocshared=10 mem=45GB oldchk=IrH2PhPzIMesPPh3_04_optbbt_r chk=IrH2PhPzIMesPPh3_04_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 [IrH2(2-PhPz)(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 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 12 12 1 12 1 12 1 1 1 14 14 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 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 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 0 0 1 0 1 0 1 1 1 2 2 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 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 103 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 0.0640290 0.0557337 0.0421834 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= 5112 5112 5112 5112 5112 MxSgAt= 103 MxSgA2= 103. 1 Closed 1 1 1 -2523.79955456107 -2523.86267095881 -0.063116397736 -2524.02978100711 -0.167110048298 -2524.02296456227 0.006816444838 -2524.04674504816 -0.023780485897 -2524.04793942892 -0.001194380757 -2524.04798744255 -0.000048013624 -2524.04799751536 -0.000010072812 -2524.04799888161 -0.000001366256 -2524.04799945857 -0.000000576954 -2524.04799948962 -0.000000031057 -2524.04799949463 -0.000000005002 -2524.04799949688 -0.000000002252 -2524.04799949742 -0.000000000544 -2524.04799949707 0.000000000357 -2524.04799949724 -0.000000000173 -2524.04799950 16 2.444348468036e+03 -2.291704018955e+04 9.396738476146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6039797760 LenX= 5976178088 LenY= 5944407956 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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10.65555 10.66020 10.66323 10.66366 10.68028 10.69607 10.70140 10.70845 10.72282 10.73190 10.75145 10.75752 10.76097 10.77311 10.78707 10.79259 10.80129 10.80650 10.81148 10.82318 10.83367 10.83877 10.84164 10.84286 10.84647 10.85330 10.86474 10.86677 10.86965 10.87556 10.88878 10.89577 10.91178 10.91295 10.95827 10.98001 10.98780 10.99538 10.99728 11.00001 11.00798 11.01100 11.01860 11.01970 11.02778 11.03000 11.06323 11.06619 11.06899 11.08863 11.09875 11.09974 11.10560 11.11205 11.16161 11.17273 11.17709 11.20100 11.20734 11.22082 11.23015 11.25177 11.25267 11.26012 11.26339 11.28824 11.51954 11.74561 11.76558 11.88077 11.91904 11.93661 11.95474 11.96658 11.97220 11.98163 12.01462 12.06379 12.09958 12.20726 12.22514 12.23455 12.27198 12.28246 12.29854 12.32403 12.34931 12.38812 12.39762 12.40995 12.44508 12.45330 12.51728 12.53605 12.58236 12.61634 12.62272 12.63064 12.67600 12.83419 12.84064 12.84154 12.86700 12.89109 12.89707 12.91692 12.93393 12.93869 12.96082 12.97788 12.99664 13.00761 13.02127 13.04419 13.07022 13.07823 13.08550 13.10791 13.11806 13.14391 13.16337 13.28342 13.31942 13.32752 13.34284 13.35150 13.36738 13.45896 13.60375 13.60648 13.63967 13.64318 13.65650 13.67485 19.01048 19.13416 19.16164 21.68095 28.25162 28.29297 28.41437 28.42598 28.47765 28.56035 28.61587 28.72495 28.72933 28.73990 28.75958 28.78880 28.79919 28.81056 28.82112 28.82568 28.82859 28.83941 28.85170 28.87648 28.92041 29.08734 29.11278 29.12584 29.13683 29.14180 29.15031 29.16186 29.21970 29.25579 29.29394 29.29615 29.31234 29.32093 29.35495 29.36684 29.44067 29.44102 29.44827 29.46062 29.48969 29.58076 29.58726 29.59269 29.60105 29.60691 29.61303 29.64765 38.30674 38.43554 38.51825 38.67184 43.96479 45.41311 46.43697 65.83015 72.22319 149.02232 149.06633 149.19838 149.22239 149.27811 149.33940 149.35696 149.45829 149.48492 149.49554 149.51683 149.54909 149.56553 149.57210 149.57994 149.58605 149.59929 149.60269 149.61910 149.64288 149.68307 149.80767 149.81475 149.83295 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