Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 102 102 (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 0 847.7058610000009 AuxInfo=1/0/N:4;5;10;12;13;14;15;16;17;23;25;26;27;28;29;30;33;34;35;36;37;38;41;45;49;53;57;61;65;66;67;68;70;72;76;77;78;80;82;86;87;88;89;91;93;97;99;1;8;9;24;98;3;2;6;7;11;18;19;20;21;22;31;32;39;40;42;43;44;46;47;48;50;51;52;54;55;56;58;59;60;62;63;64;69;71;73;74;75;79;81;83;84;85;90;92;94;95;96;100;101;102/rA:102nIrH0P0C0C0H0H0N0N0C0H0C0C0C0C0C0C0H0H0H0H0H0C0O0C0C0C0C0C0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.153,-.2952,-.1709;-1.6121,-.5589,.4992;-.6757,2.0146,.0088;-.8782,-4.4958,-.7187;.453,-4.568,-.4987;-1.6109,-5.2557,-.933;1.1331,-5.4032,-.4778;-1.2281,-3.1607,-.6216;.8885,-3.2727,-.2749;-.1418,-2.3848,-.3422;-1.0849,-.2494,-1.4454;2.6347,.3655,.7399;1.9229,.3627,-.4862;2.5912,.8934,-1.5971;3.8924,1.3772,-1.5066;4.5813,1.3501,-.2958;3.9453,.8502,.826;.7691,-.3898,-1.4697;2.0914,.9333,-2.5603;4.3729,1.7764,-2.3946;5.5963,1.7262,-.2303;4.4398,.8424,1.7924;1.9146,-.0495,1.9317;.7279,-.4177,1.8908;2.2564,-2.9476,.0231;3.1088,-2.5773,-1.0217;2.6895,-3.0606,1.3471;4.4255,-2.264,-.6948;4.0172,-2.7348,1.6203;4.8966,-2.329,.6171;5.0999,-1.9498,-1.4878;4.3699,-2.7948,2.6473;-2.58,-2.7003,-.7981;-3.0141,-2.3746,-2.0853;-3.4056,-2.614,.3253;-4.3321,-1.9454,-2.2293;-4.7155,-2.1809,.1271;-5.1993,-1.8511,-1.1394;-4.6927,-1.6873,-3.2218;-5.3762,-2.1031,.9869;-2.8846,-2.9511,1.6873;-2.0536,-2.2916,1.963;-3.6626,-2.8487,2.4439;-2.5034,-3.9762,1.7356;-6.6262,-1.4384,-1.3337;-7.2388,-2.2905,-1.6452;-7.066,-1.05,-.4129;-6.727,-.6781,-2.1118;-2.0947,-2.4904,-3.2619;-1.1645,-1.9351,-3.1031;-1.8083,-3.5303,-3.4501;-2.5654,-2.11,-4.1687;1.7582,-3.5245,2.425;.8408,-2.9277,2.4537;1.4513,-4.5638,2.2699;2.2368,-3.4734,3.4042;2.6317,-2.5395,-2.4404;3.3509,-2.03,-3.0828;2.4923,-3.5506,-2.8382;1.6671,-2.0333,-2.5404;6.3177,-1.9805,.9337;6.9849,-2.8247,.7326;6.6704,-1.1458,.3232;6.4443,-1.7135,1.9846;.0833,2.7474,1.4936;-.5954,2.6984,2.7169;1.4046,3.2075,1.4657;.0268,3.1306,3.8817;-1.6159,2.3281,2.7549;2.0254,3.6318,2.6355;1.9512,3.2354,.527;1.3376,3.5984,3.8436;-.5152,3.105,4.8214;3.0487,3.9911,2.5986;1.8199,3.9394,4.7536;-2.841,3.6914,.5509;-3.4361,1.4888,-.2362;-4.1831,4.0409,.5934;-2.0884,4.4184,.8437;-4.78,1.8475,-.1984;-3.1558,.4908,-.5569;-5.1558,3.1183,.2182;-4.4705,5.0353,.9178;-5.5327,1.1245,-.4939;-6.2046,3.3934,.2504;-.1526,3.0599,-1.3968;.1802,4.4087,-1.2381;-.1871,2.5162,-2.6843;.4984,5.1872,-2.3448;.1958,4.8558,-.2491;.1222,3.2996,-3.7892;-.4592,1.4731,-2.8196;.4729,4.6346,-3.6205;.7619,6.2305,-2.2085;.0893,2.8666,-4.7834;.7194,5.2456,-4.4822;-2.4558,2.4075,.1443;2.5718,.0207,3.0758;1.8153,-.2697,4.2645;.9638,.408,4.3389;1.4606,-1.3004,4.2486;2.5047,-.1136,5.0898; g16 Output=TS_PhCO2Me_06_optbbt_r_qzsolv.log nprocshared=20 mem=90GB oldchk=TS_PhCO2Me_06_optbbt_r chk=TS_PhCO2Me_06_optbbt_r_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 PhCO2Me 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 99 100 101 102 193 1 31 12 12 1 1 14 14 12 1 12 12 12 12 12 12 1 1 1 1 1 12 16 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 16 12 1 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 15.9949146 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 15.9949146 12.0000000 1.0078250 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 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 0 0 1 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 5.6000000 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 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 102 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 0.0661710 0.0560219 0.0423648 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= 5023 4998 5009 5009 5023 MxSgAt= 102 MxSgA2= 102. 1 Closed 1 1 1 -2526.63148886469 -2526.69469967070 -0.063210806007 -2526.87766233802 -0.182962667326 -2526.87596921251 0.001693125507 -2526.88045816394 -0.004488951421 -2526.88048081793 -0.000022653992 -2526.88056184023 -0.000081022301 -2526.88058008805 -0.000018247825 -2526.88058188094 -0.000001792889 -2526.88058242345 -0.000000542504 -2526.88058244901 -0.000000025564 -2526.88058245231 -0.000000003294 -2526.88058245439 -0.000000002086 -2526.88058245451 -0.000000000113 -2526.88058245487 -0.000000000362 -2526.88058245424 0.000000000629 -2526.88058245 16 2.447113554926e+03 -2.265718101645e+04 9.266938869823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12017534146 LenY= 11986570486 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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11.26299 11.40978 11.47097 11.50619 11.64996 11.67635 11.76180 11.76395 11.84852 11.87326 11.89141 11.90078 11.93540 11.97236 11.97763 11.99002 11.99945 12.07637 12.14687 12.17940 12.20716 12.23401 12.24188 12.26113 12.28362 12.33000 12.34431 12.34881 12.37630 12.39146 12.39252 12.40380 12.40650 12.41681 12.46925 12.47989 12.49202 12.54165 12.58993 12.59842 12.62073 12.64706 12.68016 12.72595 12.77989 12.81335 12.83856 12.85157 12.85878 12.88776 12.90278 12.90929 12.93597 12.94589 12.96121 12.98693 13.00728 13.00978 13.02734 13.04184 13.06857 13.07893 13.09827 13.11977 13.12177 13.14020 13.14577 13.16640 13.23090 13.31665 13.32751 13.35466 13.36028 13.36741 13.45375 13.47713 13.59312 13.59468 13.65090 13.65932 13.67280 13.69130 13.88288 13.98332 14.22345 14.67537 15.05769 15.24151 19.05866 19.11766 19.17372 21.66549 28.26823 28.31660 28.39069 28.44348 28.47360 28.62603 28.67097 28.73517 28.74856 28.76013 28.79006 28.79481 28.80315 28.81025 28.82990 28.84048 28.84922 28.85393 28.88021 28.92869 28.95168 29.09080 29.12200 29.12851 29.13629 29.14657 29.15323 29.16006 29.19807 29.21276 29.29663 29.30404 29.30866 29.31512 29.36048 29.37408 29.45078 29.45120 29.46050 29.46454 29.59169 29.59865 29.60357 29.60831 29.61359 29.61541 29.62161 38.52795 38.67837 45.00242 46.04712 47.02056 48.81152 48.95076 65.84041 72.20536 149.04061 149.09258 149.17133 149.24306 149.27488 149.35035 149.46494 149.47041 149.50744 149.51939 149.54613 149.56123 149.56353 149.57856 149.58524 149.59226 149.61502 149.63795 149.65206 149.70467 149.72978 149.80761 149.81373 149.83449 149.83842 149.84260 149.85785 149.86617 149.90781 149.94504 149.98767 149.99202 150.00259 150.00981 150.08875 150.10590 150.18148 150.18299 150.19256 150.19541 150.31282 150.31540 150.31823 150.32382 150.32535 150.33082 150.33920 199.84389 200.01865 256.08616 256.24002 376.29468 385.03421 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 Ir H P C C H H N N C H C C C C C C H H H H H C O 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 O C H H H 0.078844 0.184852 -0.451799 -0.030072 0.003491 0.341518 0.329888 -0.401543 -0.416007 -0.603155 0.409319 -0.769886 -1.069100 0.137651 0.249029 0.042381 0.180587 0.435704 0.247012 0.172425 0.207357 0.171667 0.492171 -0.616966 -0.011347 -0.668034 -0.745427 0.338483 0.300164 -0.708197 0.151433 0.227400 0.123801 -0.773764 -0.768597 0.348286 0.308773 -0.837144 0.225562 0.257505 0.406704 0.034519 0.156499 -0.010030 -0.005287 0.165222 0.107617 0.104652 0.352942 0.015533 0.013932 0.151702 0.399987 -0.009152 0.031400 0.126669 0.418792 0.094819 0.028705 -0.001859 0.045737 0.151884 0.080212 0.130003 -0.487128 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