13-Oct-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 121 121 309 309 3462 (5D, 7F) CBSB1 239 CS[SG(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:-.7507,-1.4453,0;.6333,-1.18,0;-1.6728,-.3786,0;1.0953,.1515,0;-1.2097,.9531,0;.1742,1.2176,0;-1.2107,-2.7697,0;1.551,-2.2401,0;-3.0497,-.6422,0;2.4717,.4152,0;-2.1264,2.0139,0;.6357,2.542,0;-2.5957,-3.0334,0;1.0873,-3.5715,0;-.2874,-3.8351,0;2.9342,1.7472,0;-1.6618,3.3454,0;-3.9705,.4254,0;2.0195,2.8062,0;-3.5106,1.7475,0;-3.5112,-1.9747,0;-.2873,3.6083,0;2.9353,-1.9736,0;3.394,-.6517,0;-3.0592,-4.3697,0;2.0139,-4.6403,0;-.7516,-5.1709,0;2.4856,4.1415,0;-2.5863,4.4151,0;-4.9002,-2.2402,0;-4.4349,2.8184,0;4.3209,2.0115,0;3.861,-3.0419,0;-5.3594,.1591,0;.1797,4.9435,0;4.7816,-.3831,0;-2.1359,-5.4347,0;3.3975,-4.3724,0;-3.97,4.1489,0;-5.8206,-1.1727,0;1.5638,5.2054,0;5.241,.9475,0;1.5512,-5.9635,0;-5.3576,-3.5654,0;-5.8111,2.5521,0;.168,-6.2292,0;-4.4365,-4.6307,0;-6.274,1.2216,0;3.8631,4.4013,0;-2.1219,5.7382,0;5.2377,-2.7734,0;4.7829,3.335,0;-.7391,6.002,0;5.6991,-1.4426,0;-2.5992,-6.7701,0;4.3238,-5.4401,0;-4.8936,5.2189,0;-7.209,-1.4384,0;2.034,6.5388,0;6.6271,1.2191,0;2.4895,-7.0316,0;-6.7564,-3.823,0;-6.733,3.6346,0;-7.6688,.9446,0;-4.8936,-5.9775,0;-.3076,-7.5697,0;-3.0592,6.8089,0;4.3324,5.7455,0;6.1782,3.5928,0;6.1632,-3.8546,0;-.2599,7.3411,0;7.0937,-1.1619,0;-1.658,-7.8122,0;-6.2666,4.925,0;-3.9842,-7.0043,0;-8.1042,-.3565,0;-7.6412,-2.775,0;3.4179,6.7723,0;3.8336,-6.7565,0;-4.4033,6.5355,0;7.0742,2.5504,0;1.0904,7.5812,0;5.6971,-5.1456,0;7.5278,.1406,0;-7.187,-5.1921,0;1.9793,-8.3728,0;-8.1337,3.3236,0;-6.3104,-6.2058,0;-8.5745,2.0579,0;.6633,-8.6267,0;-2.5465,8.1498,0;-1.2296,8.399,0;6.6291,4.9556,0;5.7499,5.9703,0;8.0005,-2.2731,0;7.5641,-3.5408,0;-2.0124,-8.8334,0;-6.9735,5.7428,0;-4.339,-8.0253,0;-9.1659,-.5594,0;-8.7028,-2.9785,0;3.7729,7.7931,0;1.4455,8.6022,0;-5.1099,7.3536,0;8.1394,2.784,0;4.5406,-7.5742,0;6.4044,-5.9629,0;8.5856,.3627,0;-8.2488,-5.3903,0;-8.8359,4.1445,0;2.6902,-9.1861,0;-9.6345,1.8502,0;-6.6599,-7.2279,0;-3.2555,8.9647,0;.3048,-9.6456,0;-.8689,9.4173,0;9.0592,-2.0599,0;7.702,5.1126,0;6.1005,6.9919,0;8.268,-4.3599,0;10.0966,3.9821,0; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1437824.1.llarga8d.q/Gau-48202.inp" -scrdir="/sgetmp/1437824.1.llarga8d.q/" nproc=32 mem = 120GB chk=Cl6-c96h24.plan.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 Cl6-c96h24.plan 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 2755 1196 A' A" 2364 1098 A' A" 5269 3951 16257.5598510900 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= 1.03D-06 NBF= 2364 1098 NBsUse= 3320 1.00D-06 EigRej= 9.55D-07 NBFU= 2225 1095 Grimme-D3(BJ) -0.2577989562 C96H24Cl(1-) CS 2 CS 2 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:.6061,-1.5116,0;1.3075,-.2895,0;-.8039,-1.515,0;.5995,.9291,0;-1.5114,-.2955,0;-.8095,.9261,0;1.3101,-2.7241,0;2.7097,-.2851,0;-1.5021,-2.7307,0;1.2972,2.1445,0;-2.9135,-.2986,0;-1.5124,2.1397,0;.6068,-3.946,0;3.4166,-1.505,0;2.7199,-2.719,0;.5891,3.3638,0;-3.6199,.922,0;-2.9119,-2.7326,0;-.8103,3.361,0;-3.6142,-1.5217,0;-.7928,-3.9496,0;-2.9227,2.1354,0;3.4105,.9381,0;2.7075,2.1479,0;1.3175,-5.1689,0;4.8311,-1.4996,0;3.4298,-3.942,0;-1.5186,4.5853,0;-5.0336,.9187,0;-1.4974,-5.1757,0;-5.0288,-1.524,0;1.293,4.5874,0;4.824,.9432,0;-3.6158,-3.9591,0;-3.6304,3.3602,0;3.4089,3.375,0;2.727,-5.1635,0;5.5304,-.2759,0;-5.7343,-.3038,0;-2.907,-5.1773,0;-2.9263,4.5803,0;2.6997,4.591,0;5.5325,-2.7133,0;-.7912,-6.3867,0;-5.7245,-2.741,0;4.8318,-3.9351,0;.6171,-6.3832,0;-5.0177,-3.9595,0;-.8172,5.7989,0;-5.7338,2.1336,0;5.5183,2.1619,0;.591,5.8008,0;-5.032,3.3539,0;4.8103,3.3796,0;3.4372,-6.3856,0;6.9439,-.27,0;-7.1477,-.3062,0;-3.611,-6.4031,0;-3.6304,5.8063,0;3.3978,5.8189,0;6.9541,-2.6985,0;-1.5081,-7.6151,0;-7.1463,-2.7338,0;-5.7174,-5.1975,0;1.3401,-7.608,0;5.5379,-5.1699,0;-7.1568,2.1213,0;-1.5302,7.0313,0;1.3055,7.0267,0;6.9415,2.1584,0;-5.7346,4.5905,0;5.507,4.6199,0;4.841,-6.3517,0;-7.8203,-1.5387,0;2.7115,-7.5882,0;-5.015,-6.3761,0;-2.8796,-7.6024,0;-2.9049,7.0076,0;7.6221,-1.5001,0;-7.8261,.9241,0;2.6801,7.0261,0;-5.0361,5.7708,0;7.6162,.9632,0;4.8028,5.7984,0;-.751,-8.8344,0;7.638,-3.9599,0;-7.824,-3.9984,0;.5891,-8.831,0;-7.152,-5.158,0;6.9723,-5.1232,0;-7.8389,3.3845,0;-7.169,4.5454,0;.5665,8.2572,0;-.7761,8.2525,0;6.9408,4.5826,0;7.6172,3.425,0;5.3841,-7.2863,0;-8.9014,-1.5413,0;3.2541,-8.5231,0;-5.5536,-7.3133,0;-3.4177,-8.5399,0;-3.4472,7.9425,0;-5.5784,6.7059,0;-8.907,.922,0;3.1977,7.986,0;8.7031,-1.4975,0;8.697,.9663,0;5.3243,6.7451,0;-1.2932,-9.7687,0;-8.9043,-3.9954,0;8.7182,-3.9514,0;-7.6858,-6.0971,0;1.136,-9.7625,0;-8.919,3.3785,0;7.511,-6.0594,0;-7.7058,5.4829,0;7.4696,5.5242,0;1.1472,9.173,0;-1.322,9.1845,0;8.6972,3.4245,0;3.5658,10.251,0; 0.0214583 0.0181711 0.0098392 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= 3666 3631 3652 3652 3666 MxSgAt= 121 MxSgA2= 121. 1 = 3.60D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 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Closed 1 1 1 -4128.37851490058 -4128.37852300871 -0.000008108127 -4128.37852464308 -0.000001634369 -4128.37852817438 -0.000003531299 -4128.37852840277 -0.000000228392 -4128.37852848545 -0.000000082680 -4128.37852850448 -0.000000019030 -4128.37852850559 -0.000000001110 -4128.37852850582 -0.000000000236 -4128.37852851 9 4.114182716253e+03 -4.216659138919e+04 1.766672809230e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16074740098 LenY= 16059125746 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 1-A'.