3-Oct-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 121 121 309 309 3462 (5D, 7F) CBSB1 357 C1[X(C96H24Cl)] 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 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1434764.1.llarga8d.q/Gau-20307.inp" -scrdir="/sgetmp/1434764.1.llarga8d.q/" nproc=32 mem = 120GB chk=Cl2-c96h24.chk #P freq=noraman EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=10,11=9,24=10,25=1,30=1,71=2,74=-78,75=-5,124=41,140=1,175=1217700,177=414500,178=4859300/1,2,3 4//1 5/5=2,8=4,13=1,38=1,98=1/8,2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=3,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Cl2-c96h24 opt 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 /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 3951 A 3462 A 5269 3951 16574.4736255474 121 1.00e+00 60 T IExCor= 1009 DFT=T Ex+Corr=PBE0DH ExCW=0 ScaHFX= 0.500000 ScaDFX= 0.500000 0.500000 0.875000 0.875000 ScalE2= 0.125000 0.125000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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= 3462 RedAO= T EigKep= 1.00D-06 NBF= 3462 NBsUse= 3321 1.00D-06 EigRej= 9.83D-07 NBFU= 3321 Grimme-D3(BJ) -0.2610590513 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= 3689 3689 3689 3689 3689 MxSgAt= 121 MxSgA2= 121. 1 Closed 1 1 1 -4128.36082209524 -4128.36081881839 0.000003276855 -4128.36084477197 -0.000025953585 -4128.36084776623 -0.000002994260 -4128.36084805897 -0.000000292741 -4128.36084814020 -0.000000081229 -4128.36084815532 -0.000000015123 -4128.36084815667 -0.000000001342 -4128.36084815492 0.000000001750 -4128.36084815769 -0.000000002772 -4128.36084816 10 4.114152693031e+03 -4.280959151227e+04 1.799286540459e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16074748396 LenY= 16059134044 Requested convergence on RMS density matrix=1.00D-08 within 32 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. Using compressed storage, NAtomX= 121. Will process 122 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00