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:1.0751,.8427,-.1669;1.2417,-.5546,-.1711;-.2172,1.3973,-.1423;.116,-1.3969,-.1479;-1.3466,.5549,-.1193;-1.1795,-.8439,-.1249;2.1957,1.6809,-.1621;2.5278,-1.1058,-.1727;-.3848,2.7886,-.1204;.2803,-2.7884,-.131;-2.6348,1.1066,-.0949;-2.302,-1.6825,-.094;2.0285,3.0787,-.1394;3.6547,-.2618,-.1651;3.4896,1.1254,-.1604;-.8485,-3.6322,-.0991;-3.7635,.2622,-.0706;-1.6805,3.3436,-.0925;-2.1352,-3.0825,-.0925;-2.8017,2.5066,-.0852;.7435,3.632,-.1202;-3.5978,-1.1272,-.0783;2.6938,-2.5029,-.1512;1.5751,-3.3426,-.131;3.1602,3.9268,-.1247;4.9529,-.8178,-.1479;4.6205,1.9717,-.1421;-3.2672,-3.9292,-.0631;-5.0635,.8193,-.0525;.5759,5.0358,-.1002;-4.1012,3.0634,-.0582;-.6816,-5.0368,-.0896;3.9929,-3.061,-.1371;-1.8483,4.7481,-.0792;-4.7302,-1.9743,-.0504;1.7422,-4.7463,-.1115;4.4543,3.3706,-.1274;5.12,-2.2166,-.1364;-5.2293,2.2187,-.0437;-.7192,5.5909,-.0799;-4.5624,-3.3735,-.0488;.6141,-5.5904,-.0905;6.0749,.0219,-.1342;1.6992,5.8743,-.0936;-4.2653,4.4557,-.0472;5.9086,1.4192,-.1312;2.9929,5.3182,-.1056;-3.1375,5.2985,-.0544;-3.0995,-5.321,-.055;-6.1846,-.022,-.0305;4.1578,-4.4527,-.117;-1.8051,-5.8749,-.0635;-6.0179,-1.4203,-.0332;3.0311,-5.2973,-.107;5.5858,4.217,-.1103;6.4187,-2.7732,-.1192;-6.5283,2.7757,-.0201;-.8861,6.9945,-.0609;-5.6939,-4.2203,-.0241;.7819,-6.9938,-.073;7.3785,-.5467,-.1176;1.5218,7.2851,-.0728;-5.5762,5.0071,-.0222;-3.2959,6.7117,-.0383;4.137,6.1624,-.0919;7.0419,2.2784,-.1139;-7.4877,.5473,-.0089;-4.2439,-6.1652,-.0299;-1.6268,-7.2858,-.0492;5.4682,-5.0044,-.1038;-7.1505,-2.28,-.01;3.1904,-6.7102,-.0861;6.8652,3.638,-.1055;-6.6651,4.1733,-.0104;5.3911,5.6073,-.0947;-2.1882,7.5202,-.0417;.2553,7.812,-.0584;-5.4984,-5.6109,-.0165;7.5262,-1.9097,-.1122;-7.6346,1.9109,-.0042;-.3601,-7.8111,-.0537;-6.9725,-3.6399,-.0066;6.5568,-4.1702,-.1055;2.0834,-7.5202,-.0716;2.6955,8.1108,-.064;8.5026,.3452,-.1029;-5.704,6.4364,-.0084;3.9266,7.5815,-.0723;-4.6305,7.2385,-.0158;8.3443,1.6756,-.1013;-8.611,-.3456,.0108;-8.4522,-1.6763,.0104;-2.8001,-8.1116,-.0265;-4.0322,-7.5846,-.0178;4.5253,-7.2371,-.0777;5.5974,-6.4332,-.0852;7.7306,4.2857,-.0896;-7.6585,4.5992,.0092;6.257,6.2545,-.0804;-2.316,8.5937,-.0265;.1277,8.8853,-.0412;-6.3638,-6.2585,.0036;-7.838,-4.2874,.0125;-8.6281,2.3368,.0142;-.2319,-8.8845,-.0397;8.5196,-2.3359,-.0961;7.5506,-4.5957,-.0912;2.2117,-8.5935,-.0545;2.5624,9.1828,-.0471;-6.6989,6.8571,.0103;9.493,-.0862,-.0892;-4.7523,8.3118,-.0031;4.7957,8.2232,-.0618;-9.6016,.0851,.0278;9.2056,2.3277,-.0864;-9.3137,-2.328,.0273;4.6478,-8.3103,-.061;-2.6659,-9.1835,-.0149;-4.9002,-8.2274,.0011;6.5931,-6.8525,-.0746;1.8855,.0014,2.899; g16 Output=Cl2-c96h24.log nproc=64 mem = 122GB chk=Cl2-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 Cl2-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 16574.4736255474 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= 1.09D-06 NBF= 3558 NBsUse= 3416 1.00D-06 EigRej= 9.42D-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:-1.0751,-.8427,-.1669;-1.2417,.5546,-.171;.2172,-1.3973,-.1423;-.116,1.3969,-.1479;1.3466,-.5549,-.1193;1.1795,.8439,-.1249;-2.1957,-1.6809,-.1621;-2.5278,1.1058,-.1727;.3848,-2.7886,-.1204;-.2803,2.7884,-.1309;2.6348,-1.1066,-.0949;2.302,1.6825,-.094;-2.0286,-3.0787,-.1394;-3.6547,.2618,-.1651;-3.4896,-1.1254,-.1604;.8485,3.6322,-.0991;3.7635,-.2622,-.0706;1.6805,-3.3436,-.0926;2.1352,3.0825,-.0925;2.8017,-2.5066,-.0851;-.7435,-3.632,-.1202;3.5978,1.1272,-.0783;-2.6938,2.5029,-.1512;-1.5751,3.3426,-.131;-3.1602,-3.9268,-.1247;-4.9529,.8178,-.1479;-4.6205,-1.9717,-.1421;3.2672,3.9291,-.0631;5.0635,-.8193,-.0525;-.5759,-5.0359,-.1002;4.1012,-3.0634,-.0582;.6816,5.0368,-.0896;-3.9929,3.061,-.1372;1.8483,-4.7481,-.0792;4.7302,1.9743,-.0504;-1.7422,4.7463,-.1115;-4.4543,-3.3706,-.1274;-5.12,2.2166,-.1364;5.2293,-2.2187,-.0437;.7192,-5.5909,-.08;4.5624,3.3735,-.0488;-.6141,5.5904,-.0905;-6.0749,-.0219,-.1342;-1.6992,-5.8743,-.0936;4.2653,-4.4557,-.0472;-5.9086,-1.4192,-.1312;-2.9929,-5.3182,-.1056;3.1375,-5.2985,-.0544;3.0995,5.321,-.055;6.1846,.022,-.0305;-4.1577,4.4527,-.117;1.8051,5.8749,-.0635;6.0179,1.4202,-.0332;-3.031,5.2973,-.107;-5.5858,-4.217,-.1103;-6.4187,2.7732,-.1193;6.5283,-2.7757,-.0201;.8861,-6.9945,-.0609;5.6939,4.2203,-.0241;-.7818,6.9938,-.073;-7.3785,.5467,-.1175;-1.5219,-7.2851,-.0728;5.5762,-5.0071,-.0222;3.2959,-6.7117,-.0383;-4.137,-6.1624,-.0919;-7.0419,-2.2784,-.1139;7.4877,-.5473,-.0089;4.2439,6.1652,-.0298;1.6269,7.2857,-.0492;-5.4681,5.0044,-.1038;7.1505,2.2799,-.01;-3.1904,6.7102,-.0861;-6.8652,-3.638,-.1055;6.6651,-4.1733,-.0104;-5.3912,-5.6073,-.0947;2.1882,-7.5203,-.0417;-.2553,-7.812,-.0584;5.4984,5.6109,-.0165;-7.5262,1.9097,-.1122;7.6346,-1.911,-.0042;.3601,7.8111,-.0537;6.9725,3.6399,-.0066;-6.5568,4.1703,-.1055;-2.0833,7.5202,-.0716;-2.6956,-8.1108,-.064;-8.5026,-.3452,-.1029;5.704,-6.4364,-.0084;-3.9266,-7.5815,-.0723;4.6305,-7.2385,-.0158;-8.3443,-1.6756,-.1013;8.611,.3456,.0108;8.4522,1.6763,.0104;2.8001,8.1116,-.0265;4.0322,7.5846,-.0178;-4.5253,7.2371,-.0777;-5.5974,6.4332,-.0852;-7.7306,-4.2857,-.0896;7.6585,-4.5993,.0092;-6.257,-6.2545,-.0804;2.316,-8.5937,-.0265;-.1277,-8.8853,-.0412;6.3638,6.2585,.0036;7.838,4.2874,.0125;8.6281,-2.3368,.0142;.2319,8.8845,-.0397;-8.5195,2.336,-.0961;-7.5505,4.5957,-.0912;-2.2117,8.5935,-.0545;-2.5624,-9.1828,-.0471;6.6989,-6.8571,.0103;-9.493,.0863,-.0892;4.7522,-8.3119,-.0031;-4.7957,-8.2232,-.0618;9.6016,-.0852,.0278;-9.2056,-2.3277,-.0864;9.3137,2.328,.0273;-4.6478,8.3103,-.061;2.666,9.1835,-.0149;4.9002,8.2274,.0011;-6.5931,6.8525,-.0746;-1.8855,-.0014,2.899; 0.0211892 0.0210756 0.0107024 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= 3747 3747 3747 3747 3747 MxSgAt= 121 MxSgA2= 121. 1 Closed 1 1 1 -4128.84377542209 -4129.27663398134 -0.432858559252 -4130.15169937598 -0.875065394637 -4130.14874456661 0.002954809363 -4130.18787154326 -0.039126976648 -4130.18887355332 -0.001002010064 -4130.18900988935 -0.000136336024 -4130.18902277769 -0.000012888340 -4130.18902587795 -0.000003100256 -4130.18902632395 -0.000000446002 -4130.18902649836 -0.000000174416 -4130.18902652199 -0.000000023629 -4130.18902652508 -0.000000003089 -4130.18902652615 -0.000000001070 -4130.18902652594 0.000000000207 -4130.18902652596 -0.000000000018 -4130.18902653 16 4.114271644707e+03 -4.281107549494e+04 1.799214119816e+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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2.74196 2.74235 2.74343 2.74546 2.74704 2.75006 2.75050 2.75294 2.75547 2.75740 2.76441 2.76504 2.76826 2.76924 2.77073 2.77230 2.77623 2.77651 2.77674 2.77778 2.77867 2.77889 2.77968 2.78410 2.78565 2.78947 2.79152 2.79496 2.79737 2.79969 2.80160 2.80684 2.81127 2.81210 2.81840 2.81989 2.82149 2.82227 2.82372 2.82390 2.82479 2.82740 2.82903 2.83562 2.83570 2.83609 2.83771 2.83867 2.84075 2.84163 2.84300 2.84452 2.84724 2.84755 2.84885 2.85014 2.85210 2.85464 2.85487 2.85599 2.85758 2.85898 2.86010 2.86126 2.86150 2.86226 2.86338 2.86405 2.86486 2.86727 2.86876 2.86900 2.86922 2.87101 2.87171 2.87236 2.87426 2.87508 2.87769 2.87837 2.87872 2.87897 2.87926 2.87963 2.88044 2.88077 2.88145 2.88174 2.88237 2.88297 2.88386 2.88484 2.88582 2.88703 2.88783 2.88832 2.88960 2.89016 2.89128 2.89181 2.89386 2.89526 2.89764 2.89949 2.90078 2.90189 2.90402 2.90440 2.90667 2.90738 2.91357 2.91500 2.91595 2.91829 2.91873 2.92118 2.92170 2.92362 2.92549 2.92593 2.92666 2.92762 2.92948 2.93052 2.93119 2.93169 2.93283 2.93309 2.93336 2.93515 2.93649 2.93799 2.93859 2.93926 2.93954 2.93990 2.94060 2.94115 2.94244 2.94468 2.94656 2.94692 2.94707 2.95060 2.95148 2.95446 2.95459 2.95528 2.95665 2.95694 2.95841 2.95946 2.96045 2.96087 2.96225 2.96236 2.96292 2.96418 2.96466 2.96641 2.96813 2.96908 2.96927 2.96956 2.97014 2.97086 2.97462 2.97490 2.97556 2.97582 2.97727 2.97833 2.97859 2.97968 2.98057 2.98120 2.98351 2.98465 2.98610 2.98915 2.99009 2.99064 2.99129 2.99142 2.99257 2.99324 2.99488 2.99536 2.99609 2.99681 2.99710 2.99889 2.99992 3.00168 3.00182 3.00220 3.00234 3.00299 3.00403 3.00757 3.00793 3.00906 3.01202 3.01361 3.01650 3.01703 3.01826 3.01907 3.02167 3.02276 3.02519 3.02559 3.02675 3.02844 3.02853 3.02910 3.03007 3.03157 3.03322 3.03415 3.03588 3.03726 3.03800 3.03930 3.04024 3.04140 3.04261 3.04349 3.04512 3.04611 3.04642 3.04761 3.04857 3.04950 3.05028 3.05169 3.05202 3.05353 3.05594 3.05669 3.05732 3.05900 3.05941 3.06088 3.06286 3.06359 3.06593 3.06767 3.07015 3.07073 3.07234 3.07323 3.07380 3.07438 3.07670 3.07886 3.08087 3.08250 3.08355 3.08723 3.08794 3.08949 3.09100 3.09255 3.09355 3.09414 3.09552 3.09792 3.09798 3.09969 3.10099 3.10187 3.10485 3.10602 3.10743 3.11066 3.11099 3.11132 3.11299 3.11500 3.11735 3.11820 3.11938 3.12131 3.12564 3.12631 3.12827 3.13144 3.13224 3.13330 3.13431 3.13502 3.13896 3.14341 3.14545 3.14720 3.14802 3.14865 3.15075 3.15189 3.15227 3.15415 3.15449 3.15575 3.15797 3.15904 3.16220 3.16325 3.16391 3.16454 3.16536 3.16812 3.16850 3.16855 3.16972 3.17057 3.17164 3.17574 3.17694 3.17852 3.17927 3.18099 3.18132 3.18467 3.18699 3.18888 3.19028 3.19081 3.19212 3.19233 3.19269 3.19375 3.19500 3.19667 3.19749 3.19881 3.19969 3.20093 3.20264 3.20403 3.20481 3.20550 3.20663 3.20873 3.20903 3.20978 3.21122 3.21383 3.21517 3.21566 3.21590 3.21660 3.21893 3.21953 3.21971 3.22118 3.22321 3.22391 3.22521 3.22614 3.22617 3.22794 3.22863 3.22963 3.23331 3.23517 3.23577 3.23740 3.23870 3.23992 3.24129 3.24183 3.24197 3.24294 3.24327 3.24650 3.24752 3.24764 3.24867 3.24950 3.25059 3.25170 3.25244 3.25392 3.25473 3.25566 3.25599 3.25651 3.25780 3.25920 3.26057 3.26402 3.26468 3.26534 3.26622 3.26759 3.26839 3.26921 3.27148 3.27314 3.27475 3.27577 3.27622 3.27799 3.27882 3.27903 3.27979 3.28095 3.28210 3.28278 3.28355 3.28505 3.28650 3.28679 3.28840 3.28971 3.28998 3.29242 3.29281 3.29549 3.29757 3.29782 3.29972 3.29986 3.30077 3.30168 3.30222 3.30335 3.30394 3.30459 3.30695 3.30846 3.30877 3.30908 3.31088 3.31445 3.31452 3.31541 3.31643 3.31785 3.31822 3.32056 3.32158 3.32244 3.32307 3.32406 3.32472 3.32721 3.32844 3.32896 3.32987 3.33105 3.33506 3.33597 3.33863 3.34057 3.34495 3.34637 3.34796 3.34844 3.34861 3.34991 3.35081 3.35135 3.35328 3.35357 3.35411 3.35493 3.35685 3.35779 3.35931 3.36151 3.36589 3.36682 3.36688 3.36753 3.36932 3.36940 3.37053 3.37208 3.37322 3.37427 3.37528 3.37572 3.37774 3.37928 3.38265 3.38582 3.38722 3.39239 3.39289 3.39314 3.39454 3.39540 3.39602 3.39692 3.39757 3.39854 3.39887 3.40049 3.40347 3.40405 3.40631 3.40827 3.40950 3.41126 3.41177 3.41437 3.41791 3.41881 3.41941 3.42011 3.42249 3.42320 3.42374 3.42484 3.42691 3.42782 3.42941 3.43076 3.43182 3.43381 3.43584 3.43592 3.43875 3.43984 3.44439 3.44445 3.44537 3.44777 3.44836 3.45032 3.45107 3.45129 3.45196 3.45333 3.45569 3.45642 3.45868 3.46024 3.46118 3.46151 3.46296 3.46423 3.46459 3.46525 3.46571 3.46845 3.46896 3.46983 3.47638 3.47643 3.48060 3.48568 3.48662 3.48709 3.49202 3.49292 3.49406 3.49513 3.49625 3.49786 3.49807 3.49939 3.50013 3.50218 3.50574 3.50766 3.50781 3.50882 3.50979 3.51207 3.51252 3.51378 3.51608 3.51639 3.51847 3.51885 3.52740 3.52887 3.52988 3.53081 3.53197 3.53436 3.53448 3.53545 3.53573 3.54286 3.54366 3.54462 3.54736 3.54812 3.54878 3.55259 3.55346 3.55452 3.55496 3.55787 3.55911 3.56044 3.56181 3.56289 3.56360 3.56536 3.56578 3.56674 3.56834 3.56947 3.57245 3.57617 3.57727 3.58172 3.58567 3.58673 3.58700 3.58798 3.58863 3.59320 3.59568 3.59711 3.59878 3.60028 3.60075 3.60401 3.60931 3.61008 3.61617 3.61769 3.61834 3.61915 3.61995 3.62071 3.62293 3.62370 3.62500 3.62586 3.62684 3.62733 3.62782 3.62916 3.63004 3.63168 3.63330 3.63363 3.63603 3.63647 3.63715 3.63774 3.64014 3.64322 3.64453 3.64758 3.64885 3.66517 3.66579 3.66841 3.67014 3.67080 3.67244 3.67277 3.67480 3.67511 3.67625 3.67831 3.67880 3.67918 3.68074 3.68185 3.68320 3.68787 3.68878 3.68908 3.69100 3.69248 3.69276 3.69401 3.69565 3.69668 3.69852 3.69931 3.69998 3.70186 3.70372 3.70560 3.70649 3.70819 3.70881 3.70981 3.71378 3.71403 3.71746 3.71841 3.71944 3.72160 3.72265 3.72387 3.72477 3.72541 3.72707 3.72971 3.73098 3.73216 3.73250 3.73582 3.73674 3.73773 3.73879 3.74089 3.74173 3.74247 3.74406 3.74925 3.75067 3.75165 3.75399 3.75494 3.75615 3.75732 3.75745 3.75806 3.75866 3.75926 3.76022 3.76128 3.76347 3.76599 3.76796 3.76875 3.76886 3.76948 3.76983 3.77163 3.77284 3.77507 3.77591 3.77727 3.78287 3.78329 3.78378 3.78444 3.78554 3.78614 3.78704 3.78739 3.79049 3.79463 3.79524 3.79649 3.79800 3.79904 3.80214 3.80346 3.80383 3.80460 3.80553 3.80601 3.80709 3.81047 3.81506 3.82098 3.82270 3.82359 3.82392 3.82660 3.82664 3.82769 3.82808 3.82937 3.84080 3.84126 3.84250 3.84353 3.84949 3.85193 3.85270 3.85359 3.85380 3.85543 3.85665 3.85677 3.85739 3.85905 3.85978 3.86080 3.86120 3.87314 3.87416 3.87652 3.87745 3.87892 3.87935 3.88062 3.88243 3.88541 3.88815 3.89162 3.89393 3.89664 3.90158 3.90167 3.90308 3.90424 3.90729 3.91830 3.92349 3.92633 3.92875 3.93296 3.93751 3.93814 3.93847 3.94772 3.94907 3.95016 3.95099 3.95183 3.95351 3.95401 3.95447 3.95667 3.96093 3.96121 3.96297 3.96469 3.96687 3.97398 3.97827 3.98008 3.98303 3.98468 3.98478 3.98557 3.99360 3.99421 3.99520 3.99606 3.99864 4.00130 4.00382 4.00813 4.01627 4.01800 4.02137 4.02155 4.02248 4.02471 4.03234 4.03444 4.04104 4.04691 4.04738 4.04932 4.05025 4.05173 4.05418 4.05953 4.06041 4.06557 4.06682 4.06710 4.06880 4.06961 4.07012 4.07246 4.07401 4.07555 4.07750 4.07886 4.08180 4.08189 4.08277 4.08434 4.08484 4.08530 4.08547 4.08920 4.08955 4.09066 4.09228 4.09242 4.09315 4.09438 4.09466 4.09563 4.09586 4.09816 4.10056 4.10122 4.10253 4.10325 4.10435 4.11590 4.12147 4.12685 4.12870 4.13137 4.13167 4.13255 4.13500 4.13532 4.13580 4.14189 4.14238 4.14648 4.14877 4.14907 4.15530 4.15693 4.16260 4.16383 4.16728 4.16810 4.16876 4.17087 4.17452 4.17602 4.17717 4.17940 4.17999 4.18131 4.18311 4.18407 4.18500 4.18571 4.19101 4.19283 4.20301 4.20465 4.20531 4.20599 4.20806 4.21147 4.21223 4.21383 4.21597 4.21669 4.21717 4.21771 4.22344 4.22662 4.22792 4.23083 4.23287 4.23767 4.23850 4.24085 4.24512 4.24571 4.24670 4.24805 4.24896 4.24943 4.25567 4.25606 4.25781 4.25829 4.26049 4.26086 4.26725 4.26792 4.27319 4.27380 4.27473 4.27567 4.27774 4.27840 4.28377 4.28437 4.28944 4.28970 4.29110 4.29120 4.29173 4.29220 4.29336 4.29449 4.29568 4.30604 4.30631 4.30733 4.30780 4.30797 4.30888 4.30990 4.31063 4.31099 4.31166 4.31170 4.31377 4.31492 4.31682 4.31856 4.32098 4.32251 4.32318 4.32913 4.32950 4.33660 4.33669 4.34344 4.34356 4.34870 4.34958 4.35148 4.35293 4.35300 4.35319 4.35502 4.35520 4.35754 4.36088 4.36223 4.36331 4.36443 4.36522 4.36876 4.36925 4.37032 4.37103 4.37279 4.37295 4.37398 4.37581 4.38072 4.38104 4.38154 4.38191 4.38279 4.38512 4.38658 4.38675 4.39069 4.39855 4.39887 4.39923 4.39956 4.40033 4.40037 4.40288 4.40300 4.40503 4.40528 4.40873 4.40933 4.40954 4.41317 4.41413 4.41492 4.41892 4.41941 4.42183 4.42224 4.42778 4.43026 4.43507 4.43533 4.43591 4.43714 4.43730 4.43876 4.43956 4.44252 4.44314 4.44376 4.44891 4.45627 4.45647 4.45710 4.46003 4.46029 4.46438 4.46453 4.46513 4.46533 4.46637 4.46883 4.46977 4.47161 4.47334 4.47364 4.47455 4.47507 4.47532 4.47673 4.47805 4.47906 4.48039 4.48805 4.48930 4.48966 4.49068 4.49114 4.49668 4.49829 4.50413 4.50574 4.50625 4.50835 4.50941 4.51148 4.51193 4.51280 4.51663 4.51715 4.52322 4.52370 4.52432 4.52506 4.52868 4.52913 4.53577 4.53627 4.54146 4.54190 4.54370 4.54464 4.54504 4.54574 4.54663 4.54789 4.54869 4.54883 4.54905 4.55069 4.55296 4.55371 4.55388 4.55702 4.56223 4.56382 4.56557 4.56568 4.56779 4.56916 4.56986 4.57096 4.57232 4.57483 4.57508 4.57607 4.57747 4.57855 4.58174 4.58837 4.59214 4.59290 4.59339 4.59494 4.59568 4.59645 4.60033 4.60200 4.60308 4.60647 4.60696 4.60935 4.61370 4.61486 4.62038 4.62317 4.62484 4.62548 4.62618 4.62698 4.63076 4.63224 4.63353 4.63914 4.64283 4.64821 4.64919 4.64935 4.66215 4.66281 4.66299 4.66445 4.66577 4.67918 4.67967 4.68408 4.68581 4.68720 4.68924 4.69036 4.69082 4.70819 4.70919 4.71747 4.71865 4.72297 4.72356 4.72552 4.72703 4.73248 4.73819 4.74178 4.74329 4.74461 4.74576 4.74733 4.74875 4.74983 4.75061 4.75415 4.75455 4.75486 4.75754 4.75868 4.76137 4.76414 4.77224 4.77311 4.77442 4.77568 4.77677 4.77778 4.77892 4.78006 4.78036 4.78049 4.79037 4.79537 4.79782 4.80560 4.80768 4.82273 4.82308 4.82618 4.82632 4.83723 4.83779 4.83916 4.84072 4.84576 4.85143 4.85433 4.85503 4.85553 4.86082 4.86108 4.86515 4.86648 4.86979 4.87007 4.87084 4.87627 4.87692 4.88016 4.88266 4.88351 4.88437 4.88865 4.89540 4.90009 4.90253 4.92335 4.92731 4.92857 4.93028 4.93342 4.93382 4.93688 4.93880 4.96448 4.96453 4.96751 4.96975 4.97087 4.97800 4.98020 4.99712 5.00560 5.00581 5.01326 5.01514 5.01551 5.01566 5.01773 5.02516 5.02736 5.02836 5.03694 5.03844 5.05560 5.07187 5.07694 5.08949 5.09406 5.09609 5.10052 5.13161 5.13207 5.13331 5.13575 5.13749 5.15016 5.15429 5.15877 5.15962 5.16428 5.16550 5.16823 5.17153 5.20664 5.20835 5.20856 5.24492 5.25100 5.25115 5.26160 5.26512 5.26581 5.27066 5.28094 5.28221 5.29239 5.29332 5.30099 5.30137 5.32171 5.32465 5.32796 5.32883 5.32977 5.34140 5.34716 5.35284 5.35379 5.35393 5.37331 5.38366 5.38446 5.38756 5.38832 5.39129 5.40140 5.40290 5.40939 5.41022 5.41081 5.41610 5.42712 5.43578 5.44633 5.44703 5.44923 5.45064 5.46213 5.47015 5.47044 5.47512 5.47561 5.48312 5.48331 5.48509 5.48642 5.49194 5.49766 5.50044 5.50951 5.52152 5.52302 5.52841 5.52860 5.52916 5.53382 5.53588 5.54223 5.54619 5.55913 5.55991 5.56193 5.56399 5.57127 5.57544 5.57706 5.59807 5.59875 5.62836 5.62937 5.63090 5.63294 5.63406 5.65037 5.65323 5.65647 5.66294 5.66405 5.68663 5.70264 5.70300 5.70874 5.71295 5.71846 5.71899 5.71935 5.72046 5.72664 5.72770 5.72897 5.73018 5.74633 5.75406 5.75429 5.75845 5.75938 5.76578 5.77408 5.77561 5.78035 5.78463 5.78950 5.79034 5.79079 5.80097 5.81654 5.83009 5.83027 5.84394 5.84641 5.85142 5.86971 5.87013 5.87216 5.87254 5.87780 5.88446 5.88493 5.90937 5.90980 5.94417 5.94435 5.94593 5.95520 5.95707 5.95917 5.96830 5.96943 5.98816 6.00254 6.00567 6.00580 6.00969 6.00988 6.02231 6.02719 6.02945 6.03959 6.25618 6.25690 6.26348 6.26378 6.27342 6.27483 6.28433 6.29571 6.31404 6.31606 6.32970 6.33719 6.33832 6.34550 6.34678 6.36114 6.36205 6.36340 6.37251 6.37391 6.37567 6.41116 6.41533 6.43335 6.43439 6.43800 6.43842 6.45631 6.49416 6.49690 6.52687 6.62106 6.66192 6.66204 6.87545 6.87726 7.10345 10.11463 22.49827 22.72045 22.72700 22.95502 22.95573 23.07389 23.07411 23.24697 23.25903 23.26037 23.26467 23.26532 23.32600 23.39068 23.40740 23.40986 23.42207 23.42237 23.47650 23.47710 23.52958 23.56281 23.56494 23.56712 23.57315 23.60235 23.61549 23.61668 23.63445 23.63947 23.64240 23.64725 23.64897 23.65208 23.65282 23.66153 23.66239 23.66317 23.66622 23.67187 23.67347 23.68996 23.69042 23.69534 23.69920 23.70619 23.70752 23.71206 23.71665 23.71963 23.74484 23.74799 23.74937 23.78922 23.79680 23.79796 23.79934 23.80856 23.81007 23.87635 23.88622 23.92361 23.92448 23.95865 23.97512 23.97621 23.97804 23.98139 23.98451 23.98509 23.98736 23.99578 24.03557 24.03614 24.04319 24.04429 24.05132 24.05406 24.05620 24.05873 24.06252 24.07366 24.07569 24.08653 24.09575 24.09717 24.09776 24.13034 24.13953 24.14359 24.17275 24.17501 24.17523 24.27734 24.27909 24.38690 25.78004 25.78933 25.93050 208.73942 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 0.057230 0.018228 -0.030902 -0.017264 -0.019214 -0.033658 0.079468 0.005741 0.010757 0.015274 0.040524 0.010689 0.063457 0.140529 0.059868 0.005972 -0.021489 0.022113 0.033277 -0.007220 -0.045284 0.021110 0.109137 -0.074029 -0.151090 -0.165754 -0.133571 -0.138962 -0.077965 -0.092101 -0.107247 -0.091477 -0.184168 -0.106364 -0.137125 -0.082621 0.140817 0.164264 0.113270 0.116006 0.136576 0.128304 0.101920 0.078567 0.078594 0.096605 0.105832 0.082131 0.095051 0.083977 0.121616 0.077705 0.095538 0.076711 0.221248 0.212939 0.221042 0.211621 0.218759 0.218170 0.193397 0.187070 0.174647 0.175510 0.185117 0.188641 0.177477 0.180836 0.181370 0.173325 0.180642 0.171288 -0.404927 -0.404302 -0.406469 -0.404336 -0.407790 -0.395660 -0.404366 -0.406554 -0.406877 -0.396624 -0.404345 -0.406834 -0.303623 -0.297719 -0.289309 -0.288870 -0.287042 -0.299894 -0.290557 -0.296139 -0.289542 -0.304371 -0.290826 -0.285411 0.120447 0.123122 0.120885 0.122150 0.121743 0.124392 0.124135 0.122902 0.122193 0.119290 0.119944 0.121463 0.206964 0.208413 0.206808 0.209712 0.208519 0.209455 0.206028 0.209054 0.206723 0.209819 0.207527 0.208443 -0.930199 -1.00000 4.3010 -0.0049 -9.5362 10.4613 -553.8203 -545.1418 -604.1019 0.0131 19.4011 -0.0044 13.8677 22.5462 -36.4139 0.0131 19.4011 -0.0044 -30.3577 -0.0934 -108.2321 -15.8663 0.0854 -2.8772 69.1915 -0.0045 34.8853 0.1073 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