Gaussian 16 17-Dec-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 116 116 (5D, 7F) def2QZVP RB3LYP def2QZVP SP #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymmempiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 765.1327220000001 0 1 AuxInfo=1/0/N:3;5;7;10;13;16;19;22;25;28;31;34;37;41;43;45;48;51;54;57;60;63;66;69;72;75;78;79;80;81;83;85;89;93;94;95;98;101;102;107;91;90;1;92;110;2;40;116;4;6;8;9;11;12;14;15;17;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;42;44;46;47;49;50;52;53;55;56;58;59;61;62;64;65;67;68;70;71;73;74;76;77;82;84;86;87;88;96;97;99;100;103;104;105;106;108;109;111;112;113;114;115/rA:116nNiP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0K0O0C0C0C0H0H0C0H0H0C0C0H0H0H0H0C0H0H0O0H0H0H0H0H0Se0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.3283,5.9795,2.622;8.0351,4.2229,3.0048;6.1892,4.1795,2.6815;5.9436,3.1102,2.6585;8.2296,3.6806,4.7837;7.7094,4.4732,5.3293;9.6999,3.7065,5.2304;10.2575,2.9321,4.6938;10.1586,4.6623,4.9668;5.879,4.7742,1.2963;6.2133,5.8106,1.2557;6.4317,4.2467,.5165;7.5812,2.3366,5.1444;6.5329,2.3102,4.8409;8.0874,1.5274,4.6073;8.6171,2.7828,1.9579;8.3498,1.8393,2.4363;8.0484,2.8391,1.0295;5.3408,4.8384,3.783;5.5121,4.3504,4.7444;5.6356,5.8805,3.9009;7.6929,2.0728,6.6526;7.1075,2.8275,7.19;7.25,1.1019,6.8921;4.3826,4.7252,.977;4.2119,5.2128,.015;4.063,3.6801,.8762;9.8165,3.447,6.7357;10.8693,3.4444,7.0318;9.3387,4.2713,7.2773;3.8473,4.7778,3.4395;3.5151,3.7319,3.4367;3.2778,5.2866,4.2227;9.148,2.1259,7.1281;9.1973,1.9821,8.211;9.7032,1.2953,6.6756;3.5585,5.4026,2.0728;2.4915,5.3358,1.8416;3.8106,6.4681,2.0996;10.668,4.6213,1.3783;12.5193,4.4697,1.6551;12.7903,3.4918,1.2388;10.4754,4.9258,-.4569;10.9689,5.8964,-.5888;8.9986,5.092,-.8492;8.4827,4.1353,-.7253;8.4869,5.7935,-.1873;12.8282,4.4582,3.1634;12.5042,5.41,3.5931;12.2597,3.6751,3.6693;11.1583,3.9068,-1.3815;12.2118,3.7805,-1.1236;10.6827,2.9287,-1.2549;10.1148,2.8586,1.6706;10.3905,2.2296,.8227;10.6876,2.5027,2.5278;13.3593,5.5436,.9428;13.1771,5.5316,-.1331;13.0688,6.5321,1.3055;11.0268,4.3323,-2.8509;11.5829,5.2651,-3.0021;11.4937,3.582,-3.4954;14.3248,4.2589,3.4269;14.514,4.2902,4.5037;14.6255,3.2616,3.083;8.8638,5.5297,-2.3101;7.8086,5.641,-2.5633;9.3164,6.522,-2.4378;14.8554,5.3333,1.2078;15.1729,4.383,.7613;15.428,6.1209,.7098;9.5631,4.5441,-3.2501;9.4994,4.8944,-4.2838;9.0374,3.5827,-3.2127;15.1642,5.3167,2.7067;16.2298,5.1352,2.8735;14.9386,6.3019,3.1296;8.0825,7.0481,3.6286;8.1798,7.1649,5.0218;7.0739,7.7927,2.9984;7.3186,7.9814,5.7528;8.9536,6.62,5.5512;6.2109,8.6157,3.7208;6.9318,7.7207,1.9259;6.3268,8.7131,5.1048;7.4252,8.0488,6.8306;5.4403,9.1758,3.2035;5.6545,9.3496,5.6679;5.4918,7.4718,-1.2498;6.5122,7.7352,-.7439;8.9034,8.7841,-.135;7.7649,11.33,-.0954;10.1924,9.3668,3.4733;6.382,11.2643,-.506;7.9142,12.245,1.0008;9.119,9.4695,3.3286;10.3543,9.1334,4.5248;10.9272,10.6425,3.0833;6.3168,10.5286,-1.3066;6.0774,12.2465,-.8874;5.5077,10.8503,.6604;7.03,11.8286,2.1628;7.651,13.2569,.6674;8.9665,12.2339,1.2876;12.0065,10.4976,3.1862;10.7525,10.8621,2.024;10.4862,11.8353,3.9347;4.4561,10.8714,.3736;5.7598,9.8284,.9623;5.663,11.7529,1.7627;7.3606,10.8582,2.5543;7.086,12.5625,2.9682;9.408,11.9981,3.8638;10.7204,11.6702,4.9895;10.9876,12.7552,3.6222;10.8357,7.792,2.4217; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3313069.1.iqtc12.q/Gau-2719056.inp" -scrdir="/scratch/3313069.1.iqtc12.q/" mem=3GB nprocshared=16 #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymm empirica 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=45,7=101,8=11,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 TEXT 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 58 31 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 31 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12 14 39 16 12 12 12 1 1 12 1 1 12 12 1 1 1 1 12 1 1 16 1 1 1 1 1 80 57.9353471 30.9737634 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 12.0000000 1.0078250 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 30.9737634 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 12.0000000 1.0078250 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 38.9637079 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 79.9165205 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 2 3 0 0 0 0 1 1 0 1 1 0 0 1 1 1 1 0 1 1 0 1 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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/g16b01_iqtc09/g16/l101.exe) 0.10000e-02 0.10000e-05 F 116 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Grimme-D3 -0.2061151668 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 765.1327220000001 AuxInfo=1/0/N:3;5;7;10;13;16;19;22;25;28;31;34;37;41;43;45;48;51;54;57;60;63;66;69;72;75;78;79;80;81;83;85;89;93;94;95;98;101;102;107;91;90;1;92;110;2;40;116;4;6;8;9;11;12;14;15;17;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;42;44;46;47;49;50;52;53;55;56;58;59;61;62;64;65;67;68;70;71;73;74;76;77;82;84;86;87;88;96;97;99;100;103;104;105;106;108;109;111;112;113;114;115/rA:116nNiP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0K0O0C0C0C0H0H0C0H0H0C0C0H0H0H0H0C0H0H0O0H0H0H0H0H0Se0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.3283,5.9795,2.622;8.0351,4.2229,3.0048;6.1892,4.1795,2.6815;5.9436,3.1102,2.6585;8.2296,3.6806,4.7837;7.7094,4.4732,5.3293;9.6999,3.7065,5.2304;10.2574,2.9321,4.6938;10.1586,4.6623,4.9668;5.879,4.7742,1.2963;6.2133,5.8106,1.2557;6.4317,4.2467,.5165;7.5812,2.3366,5.1444;6.5329,2.3102,4.8409;8.0874,1.5274,4.6073;8.6171,2.7827,1.9579;8.3498,1.8393,2.4363;8.0484,2.8391,1.0295;5.3408,4.8384,3.783;5.512,4.3504,4.7444;5.6356,5.8805,3.9009;7.6929,2.0728,6.6526;7.1075,2.8275,7.19;7.25,1.1019,6.8921;4.3826,4.7252,.9771;4.2119,5.2128,.015;4.063,3.6801,.8762;9.8165,3.447,6.7357;10.8693,3.4444,7.0318;9.3387,4.2713,7.2773;3.8473,4.7778,3.4395;3.5151,3.7319,3.4367;3.2778,5.2866,4.2227;9.148,2.1259,7.1281;9.1973,1.9821,8.211;9.7032,1.2953,6.6756;3.5585,5.4026,2.0727;2.4915,5.3358,1.8416;3.8106,6.4681,2.0996;10.668,4.6213,1.3783;12.5193,4.4697,1.6551;12.7903,3.4918,1.2388;10.4754,4.9258,-.4569;10.9689,5.8964,-.5888;8.9986,5.092,-.8492;8.4827,4.1353,-.7253;8.4869,5.7935,-.1873;12.8282,4.4582,3.1634;12.5042,5.41,3.5931;12.2597,3.6751,3.6693;11.1583,3.9068,-1.3815;12.2118,3.7804,-1.1236;10.6826,2.9287,-1.2549;10.1148,2.8586,1.6706;10.3905,2.2296,.8227;10.6876,2.5027,2.5278;13.3593,5.5436,.9428;13.1771,5.5315,-.1331;13.0688,6.5321,1.3056;11.0269,4.3323,-2.8509;11.5829,5.2651,-3.0021;11.4937,3.582,-3.4954;14.3248,4.2589,3.4269;14.514,4.2902,4.5037;14.6255,3.2616,3.083;8.8638,5.5297,-2.3101;7.8086,5.641,-2.5633;9.3164,6.522,-2.4378;14.8554,5.3333,1.2078;15.1729,4.383,.7613;15.428,6.1209,.7098;9.5631,4.5441,-3.2501;9.4994,4.8944,-4.2838;9.0374,3.5827,-3.2127;15.1642,5.3167,2.7067;16.2298,5.1352,2.8735;14.9386,6.3019,3.1295;8.0825,7.0481,3.6286;8.1798,7.1649,5.0218;7.0739,7.7927,2.9984;7.3186,7.9815,5.7528;8.9536,6.62,5.5512;6.2109,8.6157,3.7208;6.9318,7.7207,1.9259;6.3268,8.7131,5.1048;7.4252,8.0488,6.8306;5.4403,9.1758,3.2034;5.6545,9.3496,5.6679;5.4918,7.4718,-1.2498;6.5122,7.7352,-.7439;8.9034,8.784,-.135;7.7649,11.3299,-.0954;10.1924,9.3668,3.4733;6.382,11.2643,-.506;7.9142,12.245,1.0008;9.119,9.4695,3.3286;10.3543,9.1334,4.5248;10.9272,10.6425,3.0833;6.3168,10.5286,-1.3066;6.0774,12.2465,-.8874;5.5077,10.8503,.6604;7.03,11.8287,2.1628;7.6511,13.2569,.6674;8.9665,12.2339,1.2876;12.0065,10.4976,3.1862;10.7525,10.8621,2.024;10.4862,11.8353,3.9347;4.4561,10.8714,.3736;5.7598,9.8284,.9623;5.663,11.7529,1.7627;7.3606,10.8582,2.5543;7.086,12.5625,2.9682;9.408,11.9981,3.8638;10.7204,11.6702,4.9895;10.9876,12.7552,3.6222;10.8357,7.792,2.4217; 0.0573403 0.0467944 0.0410396 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 4897 4706 4799 4856 4897 MxSgAt= 116 MxSgA2= 116. 1 Closed 1 1 1 -6962.22486012053 -6957.17344741772 5.051412702811 -6963.91466765810 -6.741220240372 -6963.94893842202 -0.034270763925 -6964.12025809684 -0.171319674824 -6964.35574743954 -0.235489342696 -6964.36108103706 -0.005333597517 -6964.36182691454 -0.000745877482 -6964.36200769409 -0.000180779549 -6964.36203467047 -0.000026976380 -6964.36203776838 -0.000003097906 -6964.36203817786 -0.000000409484 -6964.36203829765 -0.000000119795 -6964.36203831050 -0.000000012849 -6964.36203831120 -0.000000000698 -6964.36203831131 -0.000000000109 -6964.36203831 16 6.945154308276e+03 -3.714451908274e+04 1.291456669068e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 332763724 LenY= 297876982 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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7.11793 7.12075 7.12313 7.12565 7.12765 7.13015 7.13045 7.13535 7.13768 7.14044 7.14184 7.14313 7.14727 7.14829 7.15002 7.15072 7.15560 7.15664 7.15766 7.15945 7.16379 7.16474 7.16579 7.17144 7.17371 7.17479 7.17565 7.18065 7.18125 7.18294 7.18397 7.18888 7.19146 7.19341 7.20033 7.20156 7.20369 7.20451 7.20773 7.21032 7.21433 7.21959 7.22207 7.22346 7.22701 7.22888 7.23003 7.23495 7.23793 7.23957 7.24416 7.24564 7.24862 7.25192 7.25307 7.26002 7.26094 7.26315 7.26782 7.26936 7.27274 7.27314 7.27935 7.28547 7.29015 7.29083 7.29484 7.29960 7.30202 7.30552 7.31044 7.31268 7.31707 7.31950 7.32152 7.32534 7.33253 7.33486 7.33629 7.33718 7.34046 7.34387 7.34596 7.34705 7.35118 7.35286 7.35684 7.36131 7.36403 7.36664 7.36710 7.37197 7.37489 7.37546 7.37737 7.38155 7.38269 7.38823 7.39238 7.39382 7.39720 7.39848 7.40154 7.40377 7.40542 7.40679 7.40886 7.41170 7.41291 7.41477 7.41868 7.41990 7.42622 7.42807 7.43082 7.43285 7.43735 7.44138 7.44450 7.44691 7.44920 7.44973 7.45404 7.45711 7.45804 7.46000 7.46280 7.46495 7.47003 7.47240 7.47708 7.48054 7.48253 7.48708 7.48847 7.49172 7.49241 7.49527 7.49701 7.49884 7.50192 7.50392 7.50611 7.50662 7.50780 7.51182 7.51245 7.51587 7.51845 7.52263 7.52647 7.52818 7.52922 7.53081 7.53186 7.53544 7.53683 7.54021 7.54155 7.54402 7.54816 7.54934 7.55231 7.55709 7.55858 7.56262 7.56329 7.56684 7.57072 7.57520 7.57652 7.57812 7.57912 7.58212 7.58412 7.58950 7.59075 7.59390 7.59631 7.59966 7.60164 7.60664 7.60907 7.61661 7.61929 7.62151 7.62380 7.62629 7.62944 7.63151 7.63356 7.63544 7.64279 7.64337 7.64532 7.64648 7.64748 7.65185 7.65446 7.65665 7.65745 7.66058 7.66527 7.66647 7.67263 7.67464 7.67676 7.67929 7.68081 7.68406 7.68754 7.69033 7.69488 7.69578 7.69706 7.69915 7.70071 7.70563 7.70771 7.70852 7.71303 7.71711 7.71782 7.71851 7.72065 7.72382 7.72706 7.72931 7.73140 7.73504 7.73696 7.73871 7.73947 7.74288 7.74563 7.74819 7.75009 7.75407 7.75846 7.75998 7.76240 7.76428 7.76927 7.76977 7.77219 7.77342 7.77656 7.77813 7.77884 7.78152 7.78441 7.78654 7.78796 7.79031 7.79312 7.79416 7.79608 7.79790 7.79930 7.80142 7.80683 7.80772 7.80868 7.81194 7.81300 7.81386 7.81617 7.81895 7.81978 7.82242 7.82536 7.82697 7.82740 7.83048 7.83222 7.83363 7.83611 7.83899 7.84128 7.84419 7.84434 7.84613 7.84788 7.85029 7.85266 7.85304 7.85557 7.85994 7.86231 7.86396 7.86514 7.86917 7.87106 7.87340 7.87631 7.87876 7.88054 7.88211 7.88452 7.88703 7.88744 7.88880 7.89666 7.89757 7.89861 7.90086 7.90408 7.90739 7.90755 7.90875 7.90949 7.91241 7.91557 7.91684 7.91911 7.92073 7.92148 7.92486 7.92642 7.92752 7.92957 7.93157 7.93334 7.93570 7.93723 7.93860 7.94086 7.94221 7.94335 7.94447 7.94564 7.94857 7.95320 7.95535 7.95614 7.95835 7.96018 7.96368 7.96536 7.96658 7.96942 7.97235 7.97373 7.97617 7.97828 7.97874 7.98522 7.98895 7.99113 7.99158 7.99247 7.99648 8.00004 8.00322 8.00614 8.00874 8.00986 8.01219 8.01311 8.01555 8.01743 8.01911 8.02101 8.02300 8.02392 8.02570 8.02805 8.03054 8.03186 8.03636 8.03747 8.03953 8.04219 8.04567 8.04797 8.05005 8.05374 8.05473 8.05896 8.06262 8.06275 8.06411 8.06579 8.06668 8.07014 8.07149 8.07326 8.07711 8.08010 8.08431 8.08601 8.08698 8.08907 8.08971 8.09150 8.09345 8.09658 8.09946 8.10223 8.10286 8.10929 8.11036 8.11117 8.11271 8.11581 8.11822 8.11968 8.12390 8.12695 8.12937 8.13081 8.13574 8.13700 8.13793 8.14127 8.14294 8.14639 8.14791 8.15030 8.15188 8.15243 8.15491 8.15743 8.16105 8.16290 8.16689 8.16765 8.17008 8.17371 8.17637 8.17712 8.18019 8.18360 8.18505 8.18702 8.18932 8.19032 8.19420 8.19510 8.19698 8.20017 8.20347 8.20677 8.20936 8.21088 8.21264 8.21585 8.22048 8.22237 8.22417 8.22733 8.22927 8.23059 8.23340 8.23513 8.23661 8.24053 8.24319 8.24330 8.24627 8.24811 8.25033 8.25057 8.25533 8.25663 8.26005 8.26337 8.26386 8.26973 8.27054 8.27117 8.27639 8.27763 8.27977 8.28177 8.28582 8.28792 8.29046 8.29195 8.29594 8.29910 8.30177 8.30352 8.30570 8.31188 8.31486 8.31765 8.31848 8.32133 8.32365 8.32441 8.32541 8.32835 8.33040 8.33486 8.33740 8.34145 8.34374 8.34700 8.34970 8.35217 8.35235 8.35510 8.35605 8.35903 8.35960 8.36210 8.36408 8.36516 8.36567 8.37258 8.37444 8.37638 8.37851 8.38143 8.38225 8.38526 8.39218 8.39320 8.39422 8.39882 8.39896 8.40225 8.40432 8.40818 8.40958 8.41345 8.41407 8.41784 8.41977 8.42291 8.42386 8.42639 8.43055 8.43441 8.43563 8.43914 8.44134 8.44189 8.44569 8.44992 8.45256 8.45394 8.45648 8.45698 8.46059 8.46104 8.46855 8.46913 8.47232 8.47376 8.47536 8.47724 8.48039 8.48068 8.48698 8.48830 8.49112 8.49336 8.49470 8.49636 8.49929 8.50164 8.50472 8.50555 8.50858 8.51204 8.51301 8.51560 8.51815 8.52239 8.52321 8.52394 8.52559 8.52876 8.52946 8.53221 8.53379 8.53422 8.53693 8.53970 8.54044 8.54421 8.54795 8.54888 8.55010 8.55328 8.55462 8.55795 8.56147 8.56450 8.56605 8.56781 8.56851 8.57052 8.57108 8.57443 8.57713 8.57902 8.58310 8.58435 8.58544 8.58814 8.59004 8.59176 8.59577 8.59814 8.59847 8.60133 8.60371 8.60505 8.60633 8.60992 8.61147 8.61536 8.61609 8.61761 8.62022 8.62199 8.62287 8.62696 8.62864 8.63012 8.63175 8.63489 8.63683 8.63729 8.63871 8.63989 8.64213 8.64402 8.64667 8.64728 8.64904 8.65020 8.65264 8.65498 8.65798 8.65858 8.66144 8.66265 8.66679 8.66767 8.66910 8.67168 8.67321 8.67676 8.67945 8.68239 8.68269 8.68520 8.68732 8.68761 8.68951 8.69030 8.69498 8.69673 8.69793 8.69909 8.70537 8.70740 8.71046 8.71307 8.71429 8.71659 8.71997 8.72116 8.72313 8.72369 8.72597 8.72897 8.73130 8.73490 8.73651 8.73727 8.73907 8.74145 8.74310 8.74467 8.74805 8.74911 8.75182 8.75495 8.75728 8.76025 8.76071 8.76161 8.76239 8.76710 8.76913 8.77353 8.77643 8.77763 8.77842 8.77942 8.78376 8.78533 8.78597 8.79091 8.79362 8.79448 8.79911 8.80092 8.80151 8.80782 8.81047 8.81157 8.81501 8.81633 8.81840 8.82108 8.82415 8.82565 8.83155 8.83458 8.83806 8.84024 8.84233 8.84775 8.85098 8.85190 8.85514 8.85702 8.85799 8.86482 8.86647 8.86951 8.87308 8.87864 8.88045 8.88301 8.88976 8.89061 8.89225 8.89311 8.89465 8.90237 8.90935 8.91096 8.91316 8.91457 8.91803 8.92104 8.92285 8.92771 8.92804 8.93443 8.93593 8.93893 8.94035 8.94358 8.94732 8.95268 8.95493 8.95509 8.95943 8.96269 8.96375 8.96883 8.97004 8.97466 8.97986 8.98389 8.98444 8.98861 8.99091 8.99305 8.99431 8.99982 9.00246 9.00498 9.00617 9.01058 9.01160 9.01254 9.01733 9.02033 9.02598 9.02691 9.03156 9.03223 9.03592 9.03775 9.04447 9.04725 9.04979 9.05055 9.05386 9.06310 9.06633 9.07011 9.07294 9.07697 9.07913 9.08661 9.09102 9.09983 9.10136 9.10502 9.11457 9.11806 9.12109 9.12756 9.12949 9.13651 9.13891 9.14083 9.14325 9.14525 9.14963 9.15063 9.15369 9.16156 9.16208 9.16450 9.16741 9.16873 9.17267 9.17359 9.17422 9.17863 9.18234 9.18600 9.18622 9.18954 9.19144 9.19809 9.20233 9.20391 9.20811 9.21203 9.21653 9.21790 9.22210 9.22666 9.22913 9.23222 9.23513 9.23781 9.24275 9.24546 9.24781 9.25039 9.25261 9.25654 9.25737 9.26056 9.26448 9.27033 9.27241 9.27491 9.27611 9.27932 9.28196 9.28744 9.28895 9.29177 9.29687 9.30163 9.30510 9.30728 9.30865 9.31173 9.31637 9.31705 9.32326 9.32687 9.33457 9.34086 9.34114 9.35514 9.36132 9.36725 9.36931 9.37682 9.38428 9.38995 9.39337 9.40279 9.41635 9.42864 9.43933 9.44320 9.45093 9.45338 9.46060 9.46237 9.46759 9.47293 9.47844 9.48525 9.48905 9.49257 9.50267 9.50470 9.50993 9.51471 9.51874 9.52374 9.53992 9.54949 9.55778 9.56315 9.57051 9.57426 9.59412 9.59998 9.60221 9.60910 9.62685 9.63308 9.63424 9.63820 9.64386 9.64865 9.65664 9.65895 9.65950 9.66339 9.66409 9.67105 9.68407 9.68698 9.69004 9.69170 9.69290 9.69479 9.69614 9.69940 9.70121 9.70644 9.70927 9.71491 9.71560 9.72488 9.72642 9.73212 9.73416 9.74387 9.74657 9.75196 9.75645 9.76241 9.77128 9.77224 9.77355 9.78088 9.78373 9.78725 9.79199 9.79430 9.79689 9.79932 9.80251 9.80497 9.80737 9.81290 9.81402 9.81836 9.81939 9.82161 9.82223 9.82572 9.82884 9.83283 9.84101 9.84412 9.85176 9.85898 9.86120 9.86211 9.86951 9.87337 9.87534 9.87778 9.88024 9.88220 9.88585 9.88845 9.88974 9.89147 9.89871 9.90140 9.90461 9.91233 9.91795 9.92245 9.92421 9.92607 9.92858 9.92934 9.93559 9.93657 9.93872 9.94064 9.94299 9.94337 9.94811 9.94932 9.95140 9.95365 9.96776 9.97432 9.97769 9.97878 9.98165 9.98516 9.98831 9.99452 9.99681 10.00499 10.01207 10.02482 10.02803 10.03040 10.03508 10.03962 10.04450 10.04576 10.05526 10.06064 10.06839 10.07249 10.07461 10.07869 10.08231 10.08522 10.08715 10.09097 10.09481 10.10142 10.10771 10.11429 10.11481 10.11896 10.12238 10.12848 10.13167 10.13676 10.13857 10.14249 10.14463 10.14751 10.14907 10.15273 10.15456 10.15874 10.16338 10.16681 10.17210 10.17403 10.17863 10.18297 10.18587 10.19063 10.19706 10.19966 10.20829 10.21200 10.21600 10.21678 10.21880 10.22023 10.22378 10.22582 10.22621 10.22771 10.23050 10.23726 10.23865 10.24089 10.24365 10.24701 10.25323 10.25516 10.25534 10.25731 10.25830 10.26002 10.26502 10.26864 10.27100 10.27546 10.28088 10.28200 10.28603 10.28734 10.29405 10.29700 10.30026 10.30446 10.31539 10.31865 10.32329 10.32615 10.34271 10.34443 10.35233 10.35400 10.35699 10.36054 10.36265 10.36876 10.37119 10.37793 10.38671 10.39243 10.39264 10.39551 10.39784 10.40118 10.40227 10.40579 10.40684 10.41400 10.41723 10.41773 10.42447 10.42749 10.43184 10.44392 10.49066 10.50065 10.51827 10.54107 10.55049 10.55171 10.55811 10.56348 10.56535 10.56821 10.60845 10.63166 10.63364 10.63520 10.65083 10.66701 10.69425 10.70299 10.70499 10.70924 10.72427 10.73009 10.73148 10.73246 10.74127 10.74844 10.75349 10.77543 10.78240 10.83857 10.89386 10.97679 11.00278 11.26029 11.28611 11.50694 11.52240 11.52589 11.52619 11.53885 11.54030 11.55449 11.56004 11.56210 11.59637 11.61936 11.64460 11.66933 11.73061 11.90064 11.94575 12.05687 12.09023 12.10461 12.13951 12.17069 12.18035 12.25937 12.29786 12.33807 12.34510 12.37589 12.37715 12.38277 12.38527 12.43940 12.44554 12.44695 12.44763 12.45941 12.48235 12.49092 12.49607 12.51847 12.52509 12.52823 12.54339 12.56457 12.56808 12.57787 12.59288 12.60227 12.61072 12.61342 12.61977 12.64344 12.65664 12.67118 12.67715 12.69640 12.75654 12.76558 12.77873 12.78468 12.79704 12.81200 12.83796 12.88767 12.98626 12.99873 13.00701 13.04513 13.05789 13.07600 13.08149 13.08473 13.09438 13.11190 13.12343 13.12862 13.13241 13.14226 13.14987 13.16132 13.17121 13.18371 13.18710 13.19070 13.19478 13.19884 13.21830 13.22779 13.24795 13.26081 13.26379 13.27650 13.28987 13.29465 13.30142 13.30749 13.31575 13.32454 13.33974 13.34748 13.35246 13.36449 13.36595 13.39792 13.50188 13.57613 13.68423 13.94439 14.57461 14.63566 14.87628 18.74749 18.79202 19.04039 19.06307 19.11393 19.18235 20.32900 20.45174 20.45863 20.48335 20.57531 20.71439 20.83761 21.39633 21.43676 25.39362 28.16101 28.41465 28.62968 28.68683 28.92014 28.93585 28.94919 28.98790 29.01009 29.02173 29.03156 29.04156 29.06084 29.07276 29.08013 29.08148 29.08853 29.09228 29.09467 29.10903 29.11211 29.12119 29.12651 29.13618 29.14167 29.16112 29.16757 29.17432 29.17762 29.18510 29.19171 29.20105 29.20567 29.21157 29.22339 29.24009 29.26006 29.27275 29.31796 29.36607 37.61063 41.68208 48.32311 48.35415 49.96808 71.49001 71.53078 81.76839 138.06126 147.17810 147.52560 147.72371 147.76269 147.95921 148.00652 148.01542 148.06996 148.09209 148.10876 148.11632 148.12244 148.12693 148.13449 148.15230 148.15620 148.15805 148.17134 148.17950 148.18209 148.19168 148.20174 148.20998 148.22222 148.23416 148.24212 148.27615 148.27993 148.28451 148.28886 148.29373 148.29690 148.31574 148.32187 148.33597 148.37329 148.39380 148.41083 148.41593 148.45723 196.89479 253.36955 253.40119 278.65048 342.94335 383.16363 383.23363 871.248091601 .76618 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 Ni P C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H P C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C C C C H C H C H H H C N K O C C C H H C H H C C H H H H C H H O H H H H H Se 0.686374 0.378086 0.145320 -0.057857 0.375167 -0.082732 -0.064310 0.015713 0.019101 0.002664 0.064355 0.009202 -0.174396 0.046652 0.038012 -0.288313 0.039911 0.054323 -0.074791 -0.000342 0.031494 -0.088989 0.031595 0.027447 -0.126527 0.051458 0.010944 -0.151287 0.029912 0.034799 -0.097666 0.022232 0.015027 -0.073453 0.025517 0.029728 -0.106399 0.011805 0.045548 0.262809 0.143406 -0.060428 0.338391 -0.065756 -0.048370 -0.021251 0.054310 -0.047288 0.059359 0.025653 -0.154723 0.047787 0.037752 -0.267689 0.040347 0.052094 -0.118609 0.022345 0.069419 -0.081681 0.028273 0.027101 -0.121478 0.025347 0.025579 -0.098598 0.073256 -0.011946 -0.079585 0.023940 0.024785 -0.104569 0.031642 0.033163 -0.080851 0.021255 0.038379 0.041111 -0.222191 -0.045930 -0.128932 0.084484 -0.147294 0.047310 -0.143198 0.054701 0.081376 0.053867 -0.305610 -0.475753 0.620059 -0.610777 0.049325 0.216512 0.207947 0.013515 0.020658 -0.050024 0.056095 0.019361 0.265820 0.276819 0.018668 0.047264 0.037075 0.010123 -0.140909 0.035902 0.020468 -0.552085 -0.022169 0.039373 0.034833 0.041574 0.033041 -0.581304 -0.00000 9.0770 -5.2780 2.8041 10.8679 -213.9783 -379.5675 -339.6869 17.7190 12.7422 0.6849 97.0992 -68.4899 -28.6093 17.7190 12.7422 0.6849 -7684.6544 -6570.6759 -2146.0225 -2872.5758 -1717.8310 -712.1813 -2979.2839 -2224.7663 -807.6480 -64.5479 -162233.4820 -96995.4298 -21386.4454 -51051.7364 -19753.4083 -52706.7538 -13704.5317 -18729.9548 -12668.0504 -42604.8096 -32517.5296 -20884.9879 -5453.8608 -7349.7498 -18981.0719 GINC-G9NODEAG1 ROOT 18-Dec-2024 0 TEXT 0 1 Version=ES64L-G16RevB.01 HF=-6964.3620383 RMSD=1.589e-09 Dipole=3.5711558,-2.0765358,1.1032213 Quadrupole=72.190912,-50.9205741,-21.270338,13.173631,9.4735381,0.5091982 PG=C01 [X(C40H68K1N1Ni1O2P2Se1)] 0 9.328298 5.979511 2.622027 0 8.035107 4.222927 3.004845 0 6.189236 4.179473 2.68151 0 5.943554 3.110243 2.658541 0 8.229604 3.680596 4.783679 0 7.709371 4.473186 5.329268 0 9.699888 3.70652 5.230408 0 10.257447 2.93208 4.693784 0 10.158562 4.662284 4.966804 0 5.879034 4.774194 1.296324 0 6.213281 5.81057 1.255748 0 6.431737 4.246667 0.516527 0 7.58119 2.336616 5.144408 0 6.532941 2.310236 4.840873 0 8.087422 1.527377 4.60734 0 8.617099 2.782747 1.957915 0 8.349786 1.839299 2.436332 0 8.048431 2.839134 1.029532 0 5.340774 4.838444 3.782972 0 5.512046 4.350442 4.744433 0 5.635557 5.880489 3.900917 0 7.692877 2.072838 6.652573 0 7.10748 2.827526 7.189969 0 7.250036 1.101917 6.892149 0 4.382568 4.725211 0.977054 0 4.211939 5.212773 0.014977 0 4.062997 3.680052 0.876176 0 9.816504 3.447034 6.735696 0 10.869325 3.444435 7.031827 0 9.338671 4.271294 7.27727 0 3.847264 4.777838 3.439497 0 3.515064 3.73195 3.436736 0 3.27776 5.286617 4.22269 0 9.147984 2.125885 7.128128 0 9.197309 1.982128 8.211019 0 9.703195 1.295285 6.675606 0 3.55848 5.402582 2.072746 0 2.491517 5.335787 1.841552 0 3.810578 6.468103 2.099605 0 10.667957 4.621331 1.378283 0 12.51933 4.469708 1.655129 0 12.79028 3.491832 1.238801 0 10.475371 4.925769 -0.456894 0 10.96887 5.896379 -0.588819 0 8.998619 5.091968 -0.849228 0 8.482662 4.135309 -0.725328 0 8.486919 5.793524 -0.187344 0 12.828223 4.458194 3.163397 0 12.504237 5.410037 3.59313 0 12.259657 3.67507 3.669263 0 11.15832 3.906788 -1.381532 0 12.211754 3.780446 -1.123579 0 10.682646 2.928731 -1.254874 0 10.114821 2.858594 1.670578 0 10.3905 2.229608 0.822732 0 10.687592 2.502667 2.527761 0 13.359257 5.543635 0.942802 0 13.177098 5.531549 -0.133066 0 13.068786 6.532065 1.305553 0 11.026853 4.332259 -2.850858 0 11.582896 5.265134 -3.002145 0 11.493719 3.581999 -3.495364 0 14.324768 4.258859 3.426866 0 14.51403 4.290174 4.50365 0 14.62545 3.261621 3.08303 0 8.863823 5.529655 -2.310106 0 7.808621 5.641042 -2.563304 0 9.316438 6.521981 -2.437808 0 14.855401 5.333279 1.207785 0 15.172926 4.38296 0.76128 0 15.428023 6.120866 0.709846 0 9.563093 4.544112 -3.250068 0 9.499392 4.89444 -4.283803 0 9.037409 3.58266 -3.212671 0 15.164205 5.316679 2.706729 0 16.229816 5.135239 2.87351 0 14.938557 6.301918 3.129545 0 8.082514 7.048108 3.628613 0 8.179768 7.164907 5.021839 0 7.073917 7.792672 2.998438 0 7.318592 7.981454 5.752802 0 8.953602 6.620011 5.551217 0 6.210913 8.615702 3.720823 0 6.931823 7.720702 1.925916 0 6.326826 8.713143 5.104805 0 7.425188 8.048792 6.830569 0 5.440345 9.175776 3.203449 0 5.654497 9.349594 5.667928 0 5.491812 7.47184 -1.249815 0 6.51218 7.735196 -0.743877 0 8.903426 8.784047 -0.13497 0 7.764865 11.329949 -0.095424 0 10.192391 9.366775 3.473294 0 6.382037 11.264267 -0.506024 0 7.914178 12.245031 1.000757 0 9.119015 9.469519 3.328639 0 10.354341 9.133446 4.524797 0 10.927162 10.642497 3.083311 0 6.316772 10.52858 -1.306571 0 6.07738 12.246477 -0.887428 0 5.507717 10.850304 0.660407 0 7.029991 11.828652 2.162817 0 7.651051 13.256892 0.667447 0 8.966521 12.233935 1.287647 0 12.006499 10.497609 3.186175 0 10.752547 10.86211 2.024007 0 10.486165 11.835289 3.934674 0 4.456051 10.871421 0.37365 0 5.759788 9.828399 0.962253 0 5.663032 11.752901 1.762695 0 7.360593 10.858248 2.554298 0 7.085971 12.562513 2.968231 0 9.40798 11.998078 3.863754 0 10.720421 11.670225 4.989539 0 10.987641 12.755208 3.622236 0 10.835674 7.791971 2.421671