Gaussian 16 19-Aug-2024 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) 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 0 865.745861000001 AuxInfo=1/0/N:4;5;10;12;13;14;15;16;17;23;24;25;26;27;28;29;32;33;34;35;36;37;40;44;48;52;56;60;64;65;66;67;69;71;75;76;77;79;81;85;86;87;88;90;92;96;98;100;102;104;1;8;9;97;3;2;6;7;11;18;19;20;21;22;30;31;38;39;41;42;43;45;46;47;49;50;51;53;54;55;57;58;59;61;62;63;68;70;72;73;74;78;80;82;83;84;89;91;93;94;95;99;101;103;105/rA:105nIrH0P0C0C0H0H0N0N0C0H0C0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.028,.3504,-.1239;1.2232,1.2931,.3321;1.5579,-1.3868,-.4435;-1.6184,4.347,-.1915;-2.7099,3.7279,.3089;-1.4296,5.3788,-.4364;-3.6786,4.1013,.5965;-.6548,3.3712,-.3771;-2.39,2.3846,.4177;-1.1145,2.1431,.004;.4782,.8621,-1.5495;-1.882,-1.7056,1.0915;-1.5428,-1.2463,-.2118;-2.0902,-1.9395,-1.3004;-2.96,-3.0112,-1.1354;-3.3111,-3.431,.1428;-2.7656,-2.7844,1.2379;-1.1456,.0035,-1.2128;-1.8375,-1.6343,-2.3118;-3.364,-3.5135,-2.0086;-3.9921,-4.2632,.2845;-3.0193,-3.1386,2.2322;-1.2246,-1.1207,2.2543;-3.3312,1.3951,.868;-4.0938,.7169,-.0932;-3.492,1.1876,2.2378;-5.0016,-.2332,.3589;-4.4158,.2199,2.6386;-5.1705,-.5033,1.7195;-5.5867,-.7871,-.3712;-4.5424,.0282,3.7018;.6326,3.6509,-.9557;.7697,3.5636,-2.3449;1.6879,4.005,-.1147;2.0247,3.8304,-2.8852;2.9258,4.26,-.7051;3.1142,4.1804,-2.0841;2.1541,3.7679,-3.9628;3.7641,4.5297,-.0674;1.492,4.1079,1.3654;.9291,5.008,1.635;.9243,3.256,1.7521;2.4477,4.1516,1.8888;4.4446,4.4825,-2.7027;4.7403,3.7109,-3.4185;4.4156,5.4267,-3.2549;5.2311,4.5702,-1.9512;-.3917,3.1889,-3.2128;-1.241,3.865,-3.0721;-.1183,3.2128,-4.2679;-.7533,2.1814,-2.9805;-2.7276,1.9848,3.2494;-1.7329,2.2644,2.8944;-3.2504,2.9167,3.4914;-2.6143,1.4313,4.1834;-3.9521,1.0225,-1.5519;-4.5107,.3083,-2.1579;-4.3282,2.0242,-1.7872;-2.9085,1.0011,-1.8796;-6.1442,-1.5485,2.1674;-7.1761,-1.2348,1.9839;-5.9993,-2.4845,1.6202;-6.0512,-1.7598,3.2341;1.5021,-2.5953,.9185;2.2061,-2.3364,2.1009;.6158,-3.6768,.8782;2.042,-3.1555,3.2105;2.8889,-1.4919,2.1494;.4572,-4.4961,1.9902;.0402,-3.8747,-.022;1.1693,-4.2388,3.1565;2.5991,-2.9488,4.1185;-.2281,-5.3363,1.9418;1.0479,-4.8823,4.0216;4.334,-1.7572,-.3005;3.6205,.464,-.9173;5.6601,-1.3704,-.4395;4.1022,-2.7761,-.0034;4.9508,.8441,-1.0608;2.8315,1.1855,-1.1038;5.971,-.068,-.819;6.452,-2.0875,-.252;5.1861,1.8608,-1.3581;7.0079,.2323,-.9267;1.3781,-2.3635,-1.9793;1.8769,-3.6677,-2.0698;.8324,-1.7658,-3.1182;1.8072,-4.3643,-3.2696;2.3172,-4.1454,-1.1999;.7705,-2.4631,-4.319;.4575,-.7479,-3.063;1.2523,-3.7649,-4.3954;2.1916,-5.3771,-3.3253;.3455,-1.9876,-5.1967;1.2008,-4.3103,-5.3316;3.3014,-.8393,-.5279;-.325,-.1396,1.9887;-1.4289,-1.5323,3.5777;-2.1506,-2.3101,3.7931;-.7059,-.9588,4.6057;-.8592,-1.2857,5.6286;.3789,.4127,2.9916;1.093,1.1742,2.6972;.224,.035,4.3106;.8189,.5076,5.0823; g16 Output=TS_PhPy_05_optbbt_qzsolv.log nprocshared=20 mem=90GB oldchk=TS_PhPy_05_optbb_t chk=TS_PhPy_05_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 PhPy TS 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 99 100 101 102 103 104 105 193 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 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 1 12 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 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 1.0078250 12.0000000 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 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 1 0 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 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 1.0000000 3.6000000 1.0000000 (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. PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0.0638880 0.0539898 0.0422788 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= 5163 5057 5111 5136 5163 MxSgAt= 105 MxSgA2= 105. 1 Closed 1 1 1 -2545.86086701497 -2545.92482948735 -0.063962472379 -2546.10935640860 -0.184526921250 -2546.10623793918 0.003118469425 -2546.11230685927 -0.006068920093 -2546.11277988749 -0.000473028225 -2546.11284323434 -0.000063346852 -2546.11286360127 -0.000020366930 -2546.11286553594 -0.000001934661 -2546.11286603791 -0.000000501974 -2546.11286606842 -0.000000030506 -2546.11286607321 -0.000000004793 -2546.11286607523 -0.000000002023 -2546.11286607559 -0.000000000357 -2546.11286607552 0.000000000065 -2546.11286607531 0.000000000207 -2546.11286608 16 2.466053258711e+03 -2.351594051458e+04 9.677401569465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12013481381 LenY= 11980493589 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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