Gaussian 16 GINC-C45-7 TORSTEFJ CO2 addition to 5, IS1 ES64L-G16RevB.01 18-May-2019 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RPBE1PBE Gen SP #p PBE1PBE/gen pseudo=read geom=allCheck guess=read scrf=(smd,solvent=Dichloromethane) int=ultrafine nosymm EmpiricalDispersion=GD3 GFInput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 937.3296000000009 AuxInfo=1/0/N:4;7;11;14;16;17;18;20;21;23;24;28;32;36;37;41;45;49;50;51;52;54;55;57;58;62;66;70;71;75;79;85;87;89;92;95;98;100;105;107;109;112;115;118;15;84;103;1;3;6;2;5;10;101;102;104;8;9;12;13;19;22;25;26;27;29;30;31;33;34;35;38;39;40;42;43;44;46;47;48;53;56;59;60;61;63;64;65;67;68;69;72;73;74;76;77;78;80;81;82;83;86;88;90;91;93;94;96;97;99;106;108;110;111;113;114;116;117;119;120/rA:120nHfO0N0C0O0N0C0H0H0O0C0H0H0C0Cl0C0C0C0H0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0H0Cl0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0C0O0O0Cl0O0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8289,1.8365,-.0082;-2.859,2.3919,-1.6373;-.6018,1.4008,-3.0073;-.321,1.4573,-1.6964;-.2858,.9869,.9808;.9961,1.2667,-1.5218;1.7125,1.1946,-2.8029;2.4118,.3551,-2.8095;2.2673,2.1259,-2.9682;-3.2417,2.0727,1.7379;.5786,1.0273,-3.8017;.6858,1.6833,-4.6687;.4779,-.0089,-4.1447;-1.8717,1.5141,-3.6144;-2.6079,-.5329,-.5998;-2.9827,2.0287,-2.904;-4.2275,2.1595,-3.5713;-4.3075,1.7637,-4.9067;-5.2587,1.8585,-5.4185;-3.2217,1.2439,-5.6237;-2.0073,1.1296,-4.9548;-1.1479,.7252,-5.4745;-3.4028,.8217,-7.0844;-2.1065,.2929,-7.7042;-2.2887,.0079,-8.7477;-1.7347,-.596,-7.1796;-1.3133,1.0511,-7.7026;-3.8719,2.0271,-7.9155;-4.008,1.7368,-8.9658;-3.1344,2.8389,-7.8793;-4.827,2.4244,-7.5533;-4.4615,-.29,-7.1688;-4.6057,-.6023,-8.2117;-5.4316,.0436,-6.7826;-4.1531,-1.1688,-6.5889;-5.4476,2.7275,-2.833;-5.1462,4.1535,-2.3404;-6.0318,4.5712,-1.8428;-4.8937,4.8082,-3.1852;-4.3215,4.1649,-1.6246;-5.8137,1.8295,-1.6382;-6.687,2.2415,-1.1151;-4.9934,1.755,-.9227;-6.0666,.8165,-1.9766;-6.6826,2.8061,-3.738;-7.5196,3.2208,-3.1627;-6.9932,1.8196,-4.1047;-6.5217,3.4617,-4.6032;1.7004,1.2928,-.2983;1.0324,1.1243,.9396;1.802,1.1129,2.1326;3.1797,1.308,2.0378;3.7637,1.3149,2.9513;3.8503,1.5113,.8249;3.0867,1.4889,-.3371;3.5663,1.6427,-1.2957;1.1205,.9391,3.4952;.3135,-.3693,3.5295;-.1698,-.4852,4.508;.9733,-1.2332,3.3743;-.4597,-.388,2.7592;.2013,2.1431,3.7602;-.3273,2.0139,4.7143;-.5436,2.275,2.974;.7903,3.067,3.8261;2.1307,.8746,4.6467;1.5869,.7318,5.5888;2.7129,1.7993,4.7433;2.8295,.0354,4.5376;5.3601,1.7625,.8184;6.0881,.5567,1.4339;7.1728,.7277,1.44;5.89,-.356,.858;5.773,.3768,2.4682;5.6713,3.0174,1.6508;6.7519,3.2127,1.658;5.3449,2.9062,2.6912;5.1683,3.8989,1.2339;5.9076,1.9816,-.5944;6.9887,2.161,-.5454;5.45,2.8533,-1.079;5.747,1.1065,-1.2364;-4.7069,2.9472,3.8406;-3.5301,-1.0658,4.1849;-3.5125,1.3721,2.9707;-2.6589,1.5271,3.6382;-4.7948,1.877,3.6342;-4.8646,1.3822,4.6124;-6.0474,1.5709,2.8183;-6.9308,1.9519,3.3467;-5.9957,2.1002,1.8571;-6.1742,.0706,2.5712;-7.047,-.1473,1.9428;-6.3304,-.4492,3.5274;-4.9189,-.4582,1.8877;-4.9658,-1.5413,1.7263;-4.8277,.0007,.8958;-3.6355,-.1157,2.6266;-2.765,-.4479,2.059;-3.3498,3.6822,1.9423;-2.7676,4.0478,2.9437;-3.997,4.1453,1.0236;.0088,7.1478,1.6496;-1.0987,3.602,.296;-.9369,4.9835,.2479;-1.9012,5.4578,.4765;.067,5.3413,1.3544;-.2802,4.9021,2.2916;1.4834,4.9058,1.0219;1.475,3.8076,1.0402;2.1714,5.2321,1.8109;1.9413,5.3819,-.3546;2.0316,6.4777,-.3567;2.9411,4.9796,-.5635;.9555,4.9456,-1.4377;1.2752,5.3183,-2.4199;.9516,3.8502,-1.4966;-.4584,5.4344,-1.1315;-1.1735,5.0634,-1.876;-.49,6.532,-1.1689; /global/hds/software/cpu/non-eb/Gaussian/g16_B.01/g16 -Hf 0 LindaWorkers=cib45-7,cib46-1 NProcShared=20 mem=20000MB chk=sp-tz.chk #p PBE1PBE/gen pseudo=read geom=allCheck guess=read scrf=(smd,solvent= 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,70=32201,72=9,74=-13,75=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 CO2 addition to 5, IS1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 180 16 14 12 16 14 12 1 1 16 12 1 1 12 35 12 12 12 1 12 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 1 35 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 12 16 16 35 16 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 179.9468000 15.9949146 14.0030740 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 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 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 12.0000000 1.0078250 12.0000000 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 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 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 0 0 2 0 0 2 0 1 1 0 0 1 1 0 3 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 3 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 0 0 0 3 0 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 1025.2800000 5.6000000 4.5500000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 14.2400000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 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 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 3.6000000 1.0000000 3.6000000 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 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 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 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 14.2400000 5.6000000 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 3.6000000 1.0000000 1.0000000 (Enter /global/hds/software/cpu/non-eb/Gaussian/g16_B.01/l101.exe) Structure from the checkpoint file: "sp-tz.chk" 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. (5D, 7F) 1 S 1 1.00 1.9500000000e+00 1.0000000000e+00 S 1 1.00 1.1830000000e+00 1.0000000000e+00 S 1 1.00 3.8970000000e-01 1.0000000000e+00 S 1 1.00 1.6560000000e-01 1.0000000000e+00 S 1 1.00 4.2400000000e-02 1.0000000000e+00 P 1 1.00 1.9720000000e+00 1.0000000000e+00 P 1 1.00 1.3540000000e+00 1.0000000000e+00 P 1 1.00 3.4270000000e-01 1.0000000000e+00 P 1 1.00 8.0400000000e-02 1.0000000000e+00 P 1 1.00 2.7400000000e-02 1.0000000000e+00 D 1 1.00 8.2260000000e-01 1.0000000000e+00 D 1 1.00 2.5850000000e-01 1.0000000000e+00 D 1 1.00 7.6200000000e-02 1.0000000000e+00 F 1 1.00 7.8400000000e-01 1.0000000000e+00 15 84 103 6-311+G(d) 2 5 10 101 102 104 6-311+G(d) 3 6 6-311+G(d) 4 7 11 14 16 17 18 20 21 23 24 28 32 36 37 41 45 49 50 51 52 54 55 57 58 62 66 70 71 75 79 85 87 89 92 95 98 100 105 107 109 112 115 118 6-311+G(d) 8 9 12 13 19 22 25 26 27 29 30 31 33 34 35 38 39 40 42 43 44 46 47 48 53 56 59 60 61 63 64 65 67 68 69 72 73 74 76 77 78 80 81 82 83 86 88 90 91 93 94 96 97 99 106 108 110 111 113 114 116 117 119 120 6-311+G(d) 1 72 12 G and up 1 2 2 2 2 2 685.5502931 151.8080485 38.0522099 10.2057544 3.4376287 0.8997539 -60.00000000 -588.49806640 -199.77488200 -77.23651210 -14.65325960 -0.67622040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 380.1096725 724.6234505 281.4764603 89.3590988 22.9765773 3.6700035 3.4703000 3.00000000 31.33955320 1251.68661380 700.89001060 266.04458450 465.01961550 -369.54045680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 228.3135771 64.0878447 20.5139289 3.1643736 2.9880924 2.00000000 60.27769720 192.21749830 339.64600890 -266.10665430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 143.7102399 63.1859170 32.0227449 10.7674922 3.1003260 3.00000000 54.65767600 217.58114270 125.13630840 37.62031950 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 85.0395853 41.8198820 19.6524967 6.0777120 1.4776693 4.00000000 49.63583930 178.46572220 82.00771730 6.30639430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 17 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 6 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 17 No pseudopotential on this center. 85 6 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 6 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 1 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 1 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 6 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 1 No pseudopotential on this center. 98 6 No pseudopotential on this center. 99 1 No pseudopotential on this center. 100 6 No pseudopotential on this center. 101 8 No pseudopotential on this center. 102 8 No pseudopotential on this center. 103 17 No pseudopotential on this center. 104 8 No pseudopotential on this center. 105 6 No pseudopotential on this center. 106 1 No pseudopotential on this center. 107 6 No pseudopotential on this center. 108 1 No pseudopotential on this center. 109 6 No pseudopotential on this center. 110 1 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 6 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 6 No pseudopotential on this center. 116 1 No pseudopotential on this center. 117 1 No pseudopotential on this center. 118 6 No pseudopotential on this center. 119 1 No pseudopotential on this center. 120 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 120 120 120 1.00e+00 60 T Grimme-D3 -0.1338673371 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0.0504893 0.0372728 0.0294085 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 72. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1428 1428 1428 1428 1428 MxSgAt= 120 MxSgA2= 120. 1 Closed 1 1 1 -3703.59761147965 -3703.62356459939 -0.025953119737 -3703.70160081591 -0.078036216521 -3703.70194270548 -0.000341889570 -3703.70215743015 -0.000214724667 -3703.70217063189 -0.000013201741 -3703.70217137041 -0.000000738524 -3703.70217147359 -0.000000103180 -3703.70217147987 -0.000000006277 -3703.70217148141 -0.000000001544 -3703.70217148152 -0.000000000102 -3703.70217148167 -0.000000000151 -3703.70217148202 -0.000000000351 -3703.70217148154 0.000000000475 -3703.70217148 14 3.657118173719e+03 -2.932259873573e+04 1.166114575637e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2616721727 LenY= 2614382357 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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