Gaussian 16 22-Apr-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 121 121 309 309 3558 (5D, 7F) CBSB3** 357 C1[X(C96H24Cl)] RMN15 6-311G(2df,2p) SP #P MN15/6-311G(2df,2p) sp IOP(3/74=-73) IOP(3/5=12) 1188.4802000000018 -1 1 AuxInfo=1/0/N: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;121;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120/rA:121nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8167,1.083,-.1494;1.3062,-.2367,-.1696;-.5708,1.3207,-.1164;.4078,-1.3192,-.1417;-1.4721,.2367,-.1019;-.9814,-1.0846,-.1116;1.7109,2.161,-.1525;2.6848,-.471,-.1846;-1.0595,2.6348,-.0964;.8937,-2.6336,-.1315;-2.8537,.4718,-.0728;-1.8769,-2.1631,-.0877;1.2199,3.4815,-.1255;3.5826,.6135,-.192;3.0985,1.9226,-.1792;-.0065,-3.7177,-.1063;-3.7532,-.6138,-.0564;-2.4493,2.8706,-.0677;-1.3863,-3.4847,-.0895;-3.3433,1.794,-.059;-.1592,3.7188,-.1056;-3.2663,-1.9259,-.063;3.173,-1.7906,-.1759;2.2828,-2.8675,-.1501;2.1222,4.5711,-.1264;4.9737,.3768,-.1861;3.9993,3.0109,-.1633;-2.2887,-4.5729,-.0631;-5.1472,-.3762,-.0281;-.6509,5.0444,-.0755;-4.737,2.0312,-.0292;.4849,-5.0442,-.0969;4.5656,-2.0276,-.166;-2.9409,4.1969,-.0489;-4.1691,-3.0148,-.0428;2.7733,-4.1933,-.1282;3.5104,4.332,-.1394;5.4627,-.943,-.1726;-5.636,.9456,-.0171;-2.04,5.2806,-.0546;-3.6779,-4.3358,-.0443;1.8743,-5.278,-.1069;5.8675,1.4551,-.1748;.2453,6.1223,-.0806;-5.2222,3.3465,-.0138;5.3802,2.7754,-.1634;1.6333,5.8843,-.0978;-4.323,4.43,-.0216;-1.7994,-5.8868,-.0595;-6.0402,-1.4568,-.0121;5.0518,-3.3411,-.1449;-.4112,-6.1217,-.0726;-5.5504,-2.7773,-.0182;4.1549,-4.4267,-.1293;4.4126,5.42,-.1268;6.8547,-1.18,-.158;-7.0291,1.183,.0111;-2.5307,6.6063,-.0313;-4.5797,-5.4243,-.0216;2.3663,-6.603,-.0894;7.2678,1.2084,-.1621;-.2575,7.4525,-.0542;-6.6257,3.5755,.0147;-4.8076,5.7671,-.0019;2.5481,6.9727,-.0922;6.2811,3.8755,-.1474;-7.4401,-1.2084,.0151;-2.7143,-6.9756,-.0351;.0929,-7.4516,-.0612;6.4548,-3.5712,-.1337;-6.4502,-3.8784,.0017;4.6413,-5.763,-.1076;5.7916,5.1565,-.1321;-7.4891,2.51,.0255;3.8972,6.7259,-.1051;-3.9199,6.8123,-.0068;-1.6122,7.6679,-.0324;-4.0638,-6.7305,-.0186;7.73,-.082,-.1559;-7.9021,.0832,.0254;1.4474,-7.665,-.0687;-5.9585,-5.1589,-.0006;7.3172,-2.5055,-.1404;3.7548,-6.8098,-.0906;.6906,8.5298,-.0508;8.1526,2.338,-.1488;-7.0843,4.9354,.0326;2.0113,8.3029,-.0678;-6.2284,5.9665,.025;7.6886,3.5946,-.1426;-8.3229,-2.3395,.0326;-7.8569,-3.596,.0263;-.8544,-8.5292,-.0384;-2.1757,-8.3059,-.0268;6.0624,-5.9629,-.1007;6.9156,-4.9298,-.1117;6.4818,5.9884,-.1172;-8.5545,2.6916,.048;4.5876,7.5579,-.095;-4.2951,7.826,.0105;-1.9871,8.6817,-.0122;-4.7535,-7.5627,.0006;-6.6485,-5.9909,.0167;-8.9676,.2645,.0473;1.8236,-8.6785,-.0557;8.7955,-.2644,-.1406;8.3831,-2.6858,-.1258;4.1309,-7.8232,-.0728;.3108,9.5409,-.0308;-8.1499,5.1117,.0541;9.2163,2.1492,-.1382;-6.598,6.9816,.0403;2.7061,9.1303,-.0617;-9.3868,-2.1528,.0528;8.3735,4.4299,-.1276;-8.5421,-4.4311,.0414;6.4328,-6.9775,-.0815;-.4729,-9.5399,-.029;-2.8688,-9.1343,-.0081;7.9819,-5.1037,-.101;2.9626,-.0081,2.8812; g16 Output=Cl3-c96h24.log nproc=64 mem = 122GB chk=Cl3-c96h24.chk #P MN15/6-311G(2df,2p) sp IOP(3/74=-73) IOP(3/5=12) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=12,6=6,7=204,11=2,25=1,30=1,74=-73/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Cl3-c96h24 sp 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/precompiled/gaussian/16c2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 4047 A 3558 A 5365 4047 16557.1440732077 121 1.00e+00 60 T IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 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. One-electron integral symmetry used in STVInt NBasis= 3558 RedAO= T EigKep= 1.06D-06 NBF= 3558 NBsUse= 3416 1.00D-06 EigRej= 9.12D-07 NBFU= 3416 C96H24Cl(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1188.4802000000018 AuxInfo=1/0/N: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;121;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120/rA:121nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8167,1.083,-.1494;1.3062,-.2367,-.1696;-.5708,1.3207,-.1164;.4078,-1.3192,-.1417;-1.4721,.2367,-.1019;-.9814,-1.0846,-.1116;1.7109,2.161,-.1525;2.6848,-.471,-.1846;-1.0595,2.6348,-.0964;.8937,-2.6335,-.1315;-2.8537,.4718,-.0728;-1.8769,-2.1631,-.0877;1.2199,3.4815,-.1255;3.5826,.6134,-.192;3.0985,1.9226,-.1792;-.0065,-3.7177,-.1063;-3.7532,-.6137,-.0564;-2.4493,2.8706,-.0677;-1.3863,-3.4847,-.0895;-3.3433,1.794,-.059;-.1592,3.7188,-.1056;-3.2663,-1.9258,-.0629;3.173,-1.7906,-.1758;2.2828,-2.8675,-.1501;2.1222,4.5711,-.1264;4.9737,.3768,-.1861;3.9993,3.0109,-.1633;-2.2887,-4.5729,-.0631;-5.1472,-.3762,-.0281;-.6509,5.0444,-.0755;-4.737,2.0312,-.0292;.4849,-5.0442,-.0969;4.5656,-2.0277,-.166;-2.9409,4.1969,-.0489;-4.1691,-3.0148,-.0428;2.7733,-4.1933,-.1282;3.5104,4.332,-.1394;5.4627,-.943,-.1726;-5.636,.9457,-.0171;-2.04,5.2806,-.0546;-3.6779,-4.3358,-.0443;1.8743,-5.278,-.1069;5.8675,1.4551,-.1748;.2453,6.1223,-.0806;-5.2222,3.3465,-.0138;5.3802,2.7754,-.1634;1.6333,5.8843,-.0978;-4.323,4.43,-.0216;-1.7995,-5.8868,-.0595;-6.0402,-1.4568,-.0121;5.0518,-3.3411,-.1449;-.4112,-6.1217,-.0726;-5.5504,-2.7773,-.0182;4.1549,-4.4267,-.1293;4.4126,5.42,-.1268;6.8547,-1.18,-.158;-7.0292,1.183,.0111;-2.5307,6.6063,-.0313;-4.5797,-5.4243,-.0216;2.3663,-6.603,-.0894;7.2678,1.2084,-.1621;-.2575,7.4525,-.0542;-6.6257,3.5755,.0147;-4.8076,5.7671,-.0019;2.5481,6.9727,-.0922;6.2811,3.8755,-.1474;-7.4401,-1.2084,.0151;-2.7143,-6.9755,-.0351;.0929,-7.4516,-.0612;6.4548,-3.5712,-.1337;-6.4502,-3.8784,.0017;4.6413,-5.763,-.1076;5.7916,5.1565,-.1321;-7.4891,2.51,.0255;3.8972,6.7259,-.1051;-3.9199,6.8123,-.0068;-1.6122,7.6679,-.0324;-4.0638,-6.7305,-.0186;7.73,-.082,-.1559;-7.9021,.0832,.0254;1.4474,-7.665,-.0687;-5.9585,-5.1589,-.0006;7.3172,-2.5055,-.1404;3.7548,-6.8098,-.0906;.6906,8.5298,-.0508;8.1526,2.338,-.1488;-7.0843,4.9354,.0326;2.0113,8.3029,-.0678;-6.2284,5.9665,.025;7.6886,3.5946,-.1426;-8.3229,-2.3395,.0326;-7.8569,-3.596,.0263;-.8544,-8.5292,-.0384;-2.1757,-8.3059,-.0268;6.0624,-5.9629,-.1007;6.9156,-4.9298,-.1117;6.4818,5.9884,-.1172;-8.5545,2.6916,.048;4.5876,7.5579,-.0951;-4.2951,7.826,.0105;-1.9871,8.6817,-.0122;-4.7535,-7.5627,.0006;-6.6485,-5.9909,.0167;-8.9676,.2645,.0473;1.8236,-8.6785,-.0557;8.7955,-.2644,-.1406;8.3831,-2.6859,-.1258;4.1309,-7.8232,-.0729;.3108,9.5409,-.0308;-8.1499,5.1117,.0541;9.2163,2.1492,-.1382;-6.598,6.9816,.0403;2.7061,9.1303,-.0617;-9.3868,-2.1529,.0528;8.3735,4.4299,-.1276;-8.5421,-4.4311,.0414;6.4328,-6.9775,-.0815;-.4729,-9.5399,-.0291;-2.8688,-9.1343,-.0081;7.9819,-5.1038,-.101;2.9626,-.0081,2.8812; 0.0211894 0.0209137 0.0106598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 3748 3748 3748 3748 3748 MxSgAt= 121 MxSgA2= 121. 1 Closed 1 1 1 -4128.84251349129 -4129.27566140167 -0.433147910382 -4130.13581128894 -0.860149887263 -4130.13664736541 -0.000836076473 -4130.18778767316 -0.051140307747 -4130.18876767374 -0.000980000579 -4130.18890735377 -0.000139680040 -4130.18892180664 -0.000014452864 -4130.18892545248 -0.000003645840 -4130.18892602210 -0.000000569620 -4130.18892623223 -0.000000210126 -4130.18892625588 -0.000000023658 -4130.18892626135 -0.000000005468 -4130.18892626119 0.000000000164 -4130.18892626111 0.000000000076 -4130.18892626097 0.000000000142 -4130.18892626 16 4.114276106570e+03 -4.277607863042e+04 1.797446952438e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 16374562816 LenX= 16341512163 LenY= 16325129907 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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2.74173 2.74217 2.74342 2.74731 2.74785 2.74943 2.75162 2.75420 2.75673 2.75816 2.76394 2.76589 2.76653 2.76850 2.77017 2.77336 2.77372 2.77548 2.77635 2.77693 2.77841 2.77932 2.78063 2.78515 2.78676 2.78696 2.78954 2.79409 2.79743 2.79879 2.80106 2.80631 2.81055 2.81177 2.81584 2.81965 2.82079 2.82218 2.82314 2.82340 2.82451 2.82637 2.82682 2.83432 2.83516 2.83544 2.83672 2.83765 2.83992 2.84168 2.84282 2.84435 2.84657 2.84717 2.84769 2.85109 2.85266 2.85331 2.85403 2.85518 2.85703 2.85833 2.85943 2.86036 2.86046 2.86268 2.86302 2.86390 2.86445 2.86687 2.86756 2.86832 2.87000 2.87082 2.87127 2.87297 2.87346 2.87394 2.87709 2.87772 2.87784 2.87795 2.87895 2.87902 2.87935 2.87995 2.88033 2.88189 2.88199 2.88274 2.88396 2.88433 2.88511 2.88641 2.88821 2.88906 2.88971 2.88997 2.89121 2.89328 2.89438 2.89547 2.89821 2.90028 2.90071 2.90321 2.90351 2.90390 2.90556 2.90709 2.91035 2.91307 2.91354 2.91703 2.91732 2.92131 2.92211 2.92381 2.92477 2.92523 2.92625 2.92772 2.92819 2.92870 2.93014 2.93089 2.93139 2.93205 2.93274 2.93385 2.93502 2.93586 2.93695 2.93850 2.93889 2.93984 2.94040 2.94153 2.94372 2.94405 2.94542 2.94696 2.95006 2.95028 2.95128 2.95250 2.95385 2.95540 2.95577 2.95764 2.95824 2.95924 2.96009 2.96048 2.96139 2.96197 2.96280 2.96371 2.96433 2.96531 2.96623 2.96819 2.96940 2.96984 2.97192 2.97294 2.97394 2.97416 2.97446 2.97561 2.97589 2.97762 2.97846 2.97930 2.98088 2.98226 2.98245 2.98397 2.98654 2.98822 2.98881 2.98922 2.98957 2.99032 2.99064 2.99273 2.99353 2.99606 2.99660 2.99684 2.99904 2.99922 3.00053 3.00057 3.00085 3.00240 3.00254 3.00373 3.00501 3.00532 3.00887 3.00996 3.01192 3.01332 3.01370 3.01640 3.01743 3.01950 3.01970 3.02204 3.02317 3.02533 3.02629 3.02782 3.02905 3.02930 3.03014 3.03124 3.03191 3.03362 3.03485 3.03757 3.03917 3.04001 3.04088 3.04133 3.04267 3.04304 3.04438 3.04543 3.04567 3.04653 3.04868 3.04889 3.05106 3.05168 3.05212 3.05291 3.05520 3.05574 3.05637 3.05945 3.06053 3.06125 3.06387 3.06519 3.06605 3.06737 3.06878 3.07066 3.07206 3.07247 3.07317 3.07434 3.07516 3.08013 3.08320 3.08356 3.08508 3.08647 3.08782 3.08916 3.09080 3.09231 3.09277 3.09573 3.09636 3.09698 3.09806 3.09940 3.10017 3.10134 3.10379 3.10592 3.10621 3.10773 3.10930 3.11047 3.11325 3.11608 3.11681 3.11711 3.11833 3.12104 3.12357 3.12385 3.12625 3.12728 3.13066 3.13321 3.13411 3.13639 3.13665 3.14427 3.14482 3.14760 3.14811 3.14937 3.15035 3.15162 3.15228 3.15348 3.15425 3.15531 3.15795 3.15812 3.16056 3.16222 3.16285 3.16514 3.16565 3.16783 3.16851 3.16959 3.17071 3.17158 3.17394 3.17455 3.17580 3.17644 3.17895 3.18065 3.18092 3.18508 3.18541 3.18878 3.18981 3.19020 3.19085 3.19152 3.19320 3.19388 3.19536 3.19630 3.19743 3.19896 3.19971 3.20170 3.20235 3.20396 3.20412 3.20553 3.20636 3.20691 3.20707 3.20883 3.20922 3.21019 3.21112 3.21414 3.21580 3.21667 3.21771 3.21852 3.21955 3.22186 3.22274 3.22287 3.22519 3.22619 3.22765 3.22820 3.22940 3.23036 3.23114 3.23388 3.23495 3.23663 3.23889 3.23946 3.23991 3.24066 3.24251 3.24316 3.24379 3.24531 3.24571 3.24680 3.24763 3.24892 3.24930 3.25038 3.25159 3.25204 3.25357 3.25433 3.25470 3.25694 3.25776 3.25943 3.26014 3.26078 3.26446 3.26471 3.26509 3.26554 3.26699 3.26842 3.27014 3.27255 3.27297 3.27409 3.27570 3.27673 3.27686 3.27848 3.27909 3.27946 3.28092 3.28169 3.28250 3.28349 3.28417 3.28503 3.28646 3.28746 3.28795 3.29103 3.29210 3.29324 3.29425 3.29696 3.29854 3.29978 3.29988 3.30046 3.30133 3.30203 3.30280 3.30317 3.30423 3.30531 3.30704 3.30776 3.30915 3.30973 3.31230 3.31302 3.31438 3.31546 3.31728 3.31917 3.32041 3.32104 3.32186 3.32222 3.32363 3.32423 3.32650 3.32742 3.32916 3.33147 3.33384 3.33570 3.33578 3.34131 3.34335 3.34434 3.34683 3.34733 3.34841 3.34940 3.35064 3.35121 3.35191 3.35301 3.35315 3.35369 3.35527 3.35650 3.35790 3.36131 3.36479 3.36601 3.36649 3.36760 3.36826 3.36927 3.37105 3.37170 3.37273 3.37431 3.37527 3.37632 3.37893 3.37930 3.37981 3.38397 3.38514 3.38925 3.39115 3.39271 3.39336 3.39415 3.39495 3.39585 3.39618 3.39737 3.39810 3.40101 3.40151 3.40334 3.40504 3.40664 3.40751 3.41074 3.41309 3.41492 3.41595 3.41726 3.41793 3.41848 3.42058 3.42195 3.42246 3.42440 3.42529 3.42675 3.42795 3.42870 3.43102 3.43320 3.43405 3.43429 3.43544 3.43854 3.44379 3.44468 3.44543 3.44659 3.44818 3.44947 3.44987 3.45019 3.45085 3.45319 3.45435 3.45499 3.45746 3.45811 3.45902 3.46063 3.46207 3.46300 3.46413 3.46463 3.46725 3.46801 3.46895 3.47061 3.47584 3.47868 3.48083 3.48225 3.48535 3.48869 3.49104 3.49142 3.49238 3.49308 3.49506 3.49578 3.49680 3.49743 3.49974 3.50224 3.50467 3.50673 3.50691 3.50808 3.50931 3.51066 3.51263 3.51428 3.51574 3.51618 3.51654 3.51846 3.52646 3.52817 3.52986 3.53079 3.53236 3.53279 3.53427 3.53557 3.53623 3.53949 3.54043 3.54303 3.54523 3.54596 3.54788 3.54997 3.55086 3.55230 3.55573 3.55655 3.55690 3.55825 3.56155 3.56261 3.56286 3.56396 3.56478 3.56622 3.56760 3.56950 3.57276 3.57355 3.57909 3.58101 3.58403 3.58609 3.58729 3.58854 3.59020 3.59211 3.59502 3.59628 3.59832 3.59909 3.60044 3.60338 3.60970 3.61014 3.61421 3.61546 3.61647 3.61663 3.61801 3.61935 3.62044 3.62264 3.62354 3.62541 3.62598 3.62658 3.62716 3.62806 3.62853 3.63064 3.63258 3.63375 3.63518 3.63686 3.63750 3.63801 3.63975 3.64342 3.64589 3.64741 3.65078 3.66368 3.66659 3.66761 3.66889 3.67012 3.67249 3.67343 3.67500 3.67612 3.67639 3.67684 3.67827 3.67908 3.67947 3.68057 3.68258 3.68561 3.68780 3.68887 3.68954 3.69024 3.69153 3.69274 3.69336 3.69427 3.69490 3.69744 3.69961 3.70009 3.70304 3.70571 3.70677 3.70827 3.70838 3.70928 3.71304 3.71432 3.71575 3.71762 3.71839 3.71938 3.72001 3.72280 3.72412 3.72520 3.72716 3.72832 3.72999 3.73082 3.73190 3.73335 3.73436 3.73573 3.73866 3.73979 3.74006 3.74170 3.74292 3.74849 3.74969 3.74975 3.75373 3.75461 3.75499 3.75542 3.75655 3.75677 3.75758 3.75796 3.75821 3.75957 3.76048 3.76294 3.76384 3.76655 3.76767 3.76785 3.76972 3.77040 3.77065 3.77135 3.77393 3.77545 3.78187 3.78238 3.78331 3.78430 3.78455 3.78531 3.78619 3.78646 3.79042 3.79399 3.79425 3.79597 3.79858 3.79931 3.80204 3.80360 3.80455 3.80509 3.80601 3.80639 3.80833 3.81028 3.81535 3.81846 3.82048 3.82124 3.82389 3.82611 3.82688 3.82760 3.82811 3.82925 3.84036 3.84091 3.84182 3.84299 3.84968 3.85075 3.85091 3.85178 3.85300 3.85524 3.85616 3.85696 3.85853 3.85946 3.85963 3.86040 3.86234 3.87333 3.87343 3.87514 3.87658 3.87891 3.87901 3.88147 3.88270 3.88424 3.88673 3.89058 3.89463 3.89614 3.90053 3.90084 3.90345 3.90409 3.90785 3.91785 3.92243 3.92344 3.92887 3.93097 3.93520 3.93646 3.93834 3.94818 3.94883 3.94993 3.95042 3.95224 3.95227 3.95333 3.95380 3.95583 3.96033 3.96078 3.96296 3.96670 3.96712 3.97259 3.97446 3.97794 3.98228 3.98375 3.98410 3.98680 3.99311 3.99358 3.99372 3.99479 3.99814 4.00003 4.00507 4.00782 4.01622 4.01685 4.02118 4.02177 4.02245 4.02454 4.02964 4.03414 4.04031 4.04398 4.04525 4.04826 4.05014 4.05174 4.05496 4.05926 4.06092 4.06469 4.06544 4.06600 4.06623 4.06728 4.06780 4.07099 4.07234 4.07417 4.07674 4.07757 4.08063 4.08213 4.08229 4.08305 4.08371 4.08415 4.08464 4.08788 4.08809 4.09002 4.09043 4.09159 4.09279 4.09314 4.09376 4.09491 4.09704 4.09882 4.09985 4.10047 4.10188 4.10436 4.10753 4.11576 4.12249 4.12473 4.12699 4.12935 4.13091 4.13135 4.13586 4.13607 4.13700 4.14068 4.14207 4.14579 4.14761 4.14900 4.15515 4.15787 4.16261 4.16329 4.16681 4.16756 4.16822 4.17053 4.17484 4.17579 4.17631 4.17813 4.17946 4.18024 4.18171 4.18464 4.18480 4.18558 4.19117 4.19413 4.20283 4.20352 4.20493 4.20528 4.20698 4.21117 4.21159 4.21285 4.21548 4.21616 4.21640 4.21696 4.22369 4.22610 4.22692 4.22828 4.23300 4.23556 4.23616 4.23957 4.24370 4.24492 4.24667 4.24747 4.24858 4.25027 4.25551 4.25602 4.25730 4.25758 4.26065 4.26198 4.26718 4.26737 4.27202 4.27349 4.27443 4.27519 4.27719 4.27757 4.28471 4.28509 4.28864 4.28879 4.29051 4.29062 4.29137 4.29246 4.29249 4.29419 4.29564 4.30470 4.30582 4.30672 4.30726 4.30829 4.30849 4.31058 4.31075 4.31088 4.31229 4.31293 4.31345 4.31443 4.31703 4.31888 4.32075 4.32247 4.32286 4.32695 4.32706 4.33617 4.33644 4.34109 4.34218 4.34860 4.34902 4.34990 4.35175 4.35216 4.35255 4.35355 4.35509 4.35635 4.35976 4.36114 4.36296 4.36437 4.36557 4.36812 4.36892 4.37024 4.37054 4.37130 4.37318 4.37408 4.37538 4.37974 4.37998 4.38135 4.38216 4.38244 4.38556 4.38604 4.38673 4.38819 4.39802 4.39866 4.39890 4.39961 4.39998 4.40091 4.40183 4.40289 4.40408 4.40527 4.40798 4.40831 4.40920 4.41282 4.41366 4.41485 4.41898 4.41995 4.42130 4.42181 4.42799 4.42917 4.43426 4.43478 4.43499 4.43726 4.43767 4.43853 4.43973 4.44215 4.44301 4.44409 4.44846 4.45404 4.45464 4.45644 4.45979 4.45998 4.46359 4.46381 4.46443 4.46494 4.46591 4.46895 4.47027 4.47129 4.47196 4.47239 4.47421 4.47471 4.47566 4.47635 4.47733 4.47863 4.48016 4.48753 4.48858 4.48970 4.49048 4.49071 4.49583 4.49715 4.50108 4.50558 4.50608 4.50792 4.50901 4.50989 4.51080 4.51252 4.51508 4.51751 4.52006 4.52224 4.52330 4.52387 4.52733 4.52846 4.53600 4.53798 4.54053 4.54160 4.54232 4.54376 4.54490 4.54550 4.54591 4.54691 4.54740 4.54787 4.54870 4.54938 4.54969 4.55165 4.55253 4.55379 4.55433 4.55763 4.56283 4.56493 4.56660 4.56704 4.56839 4.57034 4.57058 4.57201 4.57266 4.57455 4.57645 4.57843 4.58089 4.58312 4.59120 4.59221 4.59239 4.59467 4.59612 4.59690 4.59803 4.60192 4.60214 4.60500 4.60726 4.60898 4.61028 4.61488 4.61544 4.62214 4.62282 4.62563 4.62648 4.62975 4.63155 4.63253 4.63575 4.64110 4.64462 4.64767 4.64839 4.65266 4.66097 4.66171 4.66311 4.66511 4.66729 4.67781 4.67865 4.68002 4.68321 4.68517 4.68777 4.68944 4.69072 4.70689 4.70795 4.71679 4.71777 4.72243 4.72349 4.72520 4.72798 4.73237 4.73635 4.73890 4.74175 4.74332 4.74422 4.74684 4.74815 4.74894 4.75029 4.75041 4.75285 4.75371 4.75458 4.75767 4.76003 4.76279 4.77182 4.77211 4.77357 4.77508 4.77555 4.77638 4.77747 4.77967 4.78060 4.78098 4.79014 4.79369 4.79731 4.80469 4.80658 4.82095 4.82260 4.82519 4.82555 4.83542 4.83596 4.83994 4.84157 4.84502 4.85055 4.85341 4.85408 4.85519 4.86059 4.86114 4.86358 4.86618 4.86850 4.86917 4.86994 4.87585 4.87661 4.88050 4.88153 4.88370 4.88430 4.88845 4.89405 4.90137 4.90350 4.92333 4.92730 4.92940 4.93077 4.93261 4.93294 4.93723 4.94041 4.96341 4.96442 4.96538 4.96643 4.97259 4.97606 4.97806 4.99496 5.00553 5.00590 5.01146 5.01401 5.01487 5.01596 5.01726 5.02511 5.02571 5.02714 5.03477 5.03852 5.05868 5.06957 5.07608 5.08873 5.09293 5.09648 5.10247 5.13019 5.13130 5.13367 5.13461 5.13816 5.14994 5.15158 5.15852 5.15904 5.16354 5.16454 5.16776 5.17792 5.20396 5.20661 5.20915 5.24430 5.24918 5.24960 5.26355 5.26401 5.26493 5.26976 5.28213 5.28256 5.28876 5.29504 5.30076 5.30151 5.32056 5.32293 5.32592 5.32957 5.33055 5.33926 5.34638 5.35255 5.35315 5.35389 5.37308 5.38308 5.38403 5.38789 5.38820 5.38980 5.39911 5.40343 5.40487 5.40884 5.41103 5.41347 5.42025 5.43476 5.44230 5.44561 5.44685 5.44982 5.45253 5.46762 5.46947 5.47372 5.47470 5.48166 5.48301 5.48471 5.48669 5.48858 5.49694 5.49996 5.50872 5.52119 5.52197 5.52849 5.52868 5.52895 5.53321 5.53686 5.53903 5.54108 5.55809 5.56075 5.56180 5.56402 5.57017 5.57570 5.57803 5.59829 5.59903 5.62918 5.62945 5.62970 5.63264 5.63501 5.64671 5.65336 5.65569 5.66301 5.66356 5.68588 5.70197 5.70377 5.70805 5.71251 5.71785 5.71932 5.71946 5.71991 5.72734 5.72756 5.72910 5.72978 5.74617 5.75359 5.75390 5.75721 5.76124 5.76616 5.77315 5.77482 5.77970 5.78175 5.78519 5.78872 5.79144 5.80113 5.81573 5.82982 5.83035 5.84343 5.84583 5.85337 5.86941 5.86963 5.87172 5.87196 5.87721 5.88418 5.88612 5.90809 5.90927 5.94314 5.94406 5.94559 5.95431 5.95663 5.95985 5.96795 5.97081 5.98738 6.00147 6.00479 6.00563 6.00952 6.01055 6.02169 6.02651 6.02700 6.03991 6.25543 6.25568 6.26239 6.26408 6.27372 6.27715 6.28320 6.29428 6.31362 6.31490 6.32873 6.33670 6.33807 6.34479 6.34530 6.35854 6.36035 6.36440 6.37100 6.37311 6.37712 6.40967 6.41220 6.43199 6.43322 6.43651 6.43765 6.45631 6.49219 6.49662 6.52585 6.61918 6.66178 6.66214 6.87402 6.87819 7.10161 10.14635 22.49021 22.71825 22.72926 22.95433 22.95793 23.06835 23.07452 23.24635 23.25753 23.25914 23.26516 23.26782 23.32546 23.39041 23.40566 23.40958 23.42150 23.42299 23.47628 23.47713 23.52977 23.56113 23.56414 23.56656 23.57552 23.60139 23.61500 23.61737 23.63150 23.63653 23.64154 23.64547 23.64699 23.64905 23.65146 23.65902 23.66167 23.66490 23.66618 23.66856 23.67279 23.68701 23.68892 23.69416 23.69905 23.70525 23.71019 23.71049 23.71718 23.72267 23.74381 23.74811 23.75095 23.78769 23.79574 23.79778 23.79891 23.80803 23.81254 23.87661 23.88686 23.92345 23.92440 23.95735 23.97378 23.97459 23.97594 23.98134 23.98464 23.98724 23.98927 23.99720 24.03527 24.03598 24.04302 24.04321 24.04979 24.05423 24.05793 24.06023 24.06355 24.07315 24.08090 24.08618 24.09389 24.09630 24.09695 24.12940 24.13328 24.14077 24.17027 24.17519 24.17562 24.27571 24.28011 24.38496 25.76746 25.79685 25.96732 208.77613 1-A. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H Cl 0.060244 -0.003807 -0.038628 0.025744 -0.008366 -0.034867 0.090823 0.049817 -0.001163 -0.030767 0.027129 0.019970 -0.075120 0.013659 0.026822 -0.009753 -0.003234 0.004584 0.039668 -0.004039 0.046801 -0.001885 -0.016304 0.069860 -0.092761 -0.044990 -0.080144 -0.128595 -0.116998 -0.114771 -0.117631 -0.086849 -0.046304 -0.113776 -0.112847 -0.139564 0.122539 0.095104 0.115907 0.124551 0.121119 0.130664 0.100448 0.089839 0.081865 0.058628 0.083467 0.081209 0.088904 0.082261 0.058331 0.073269 0.081378 0.112850 0.229507 0.220802 0.235581 0.221307 0.223397 0.227976 0.173933 0.184354 0.169547 0.173244 0.169466 0.186954 0.170255 0.178303 0.178547 0.189489 0.171401 0.171938 -0.408627 -0.412265 -0.403598 -0.402233 -0.407415 -0.412003 -0.389830 -0.412122 -0.404314 -0.405876 -0.400971 -0.411367 -0.299378 -0.283419 -0.280804 -0.282290 -0.275347 -0.289012 -0.275279 -0.276546 -0.279453 -0.292278 -0.287103 -0.277758 0.119204 0.122830 0.121525 0.122707 0.123519 0.123027 0.122789 0.122472 0.122361 0.118913 0.118941 0.120153 0.207206 0.209325 0.206427 0.210176 0.209849 0.209853 0.205107 0.210189 0.205451 0.210084 0.207840 0.208194 -0.919147 -1.00000 -6.7605 -0.0096 -9.4571 11.6251 -567.0069 -545.1400 -603.4522 -0.1688 -30.3913 0.0915 4.8595 26.7264 -31.5859 -0.1688 -30.3913 0.0915 5.4439 -0.6411 -105.3114 24.6371 -1.4277 -60.0429 -106.9602 0.2811 33.8157 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