Gaussian 16 12-Jul-2023 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) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 718.2377220000001 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;94;95;96;99;102;103;108;91;90;1;93;111;2;40;92;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;97;98;100;101;104;105;106;107;109;110;112;113;114;115;116/rA:116nNiP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0K0S0O0C0C0C0H0H0C0H0H0C0C0H0H0H0H0C0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.2913,5.9958,2.6153;8.0201,4.2274,3.0098;6.1765,4.1706,2.6763;5.9387,3.0997,2.6476;8.2118,3.6855,4.7889;7.6883,4.4759,5.3345;9.6819,3.7159,5.2359;10.2416,2.9438,4.6981;10.1376,4.6731,4.9728;5.8696,4.7691,1.292;6.1891,5.8105,1.2618;6.4355,4.2546,.5131;7.5679,2.3391,5.1491;6.5199,2.3097,4.8454;8.0762,1.5313,4.6118;8.6166,2.7894,1.9661;8.3623,1.8446,2.4489;8.0432,2.8342,1.0401;5.3144,4.8194,3.7731;5.4864,4.3354,4.7363;5.5949,5.8656,3.8911;7.68,2.0756,6.6574;7.0922,2.8283,7.1947;7.2399,1.1036,6.897;4.3765,4.7003,.9608;4.2058,5.1908,.0003;4.0731,3.6511,.8517;9.8005,3.4552,6.7408;10.8537,3.4543,7.0358;9.3218,4.2783,7.2835;3.8239,4.738,3.4207;3.5068,3.6875,3.4152;3.2424,5.2375,4.201;9.1349,2.1324,7.1331;9.1845,1.989,8.216;9.6923,1.3028,6.6814;3.5341,5.3607,2.0531;2.47,5.2773,1.8146;3.7681,6.4302,2.0838;10.6394,4.6493,1.367;12.4901,4.5472,1.664;12.7969,3.5759,1.2573;10.4541,4.9367,-.4714;10.927,5.9168,-.6079;8.9767,5.0675,-.8754;8.4812,4.1002,-.7487;8.4448,5.7633,-.2236;12.7769,4.5558,3.1768;12.4086,5.4976,3.5933;12.2315,3.7537,3.6785;11.168,3.9285,-1.3842;12.2224,3.8301,-1.1181;10.716,2.9398,-1.2541;10.1125,2.8805,1.6705;10.391,2.2481,.8262;10.693,2.5361,2.5274;13.3017,5.6464,.9571;13.1392,5.6165,-.1218;12.9612,6.6234,1.3067;11.0366,4.3408,-2.8574;11.5724,5.285,-3.0115;11.525,3.5972,-3.4936;14.2755,4.4151,3.465;14.4464,4.4594,4.5445;14.6192,3.428,3.1326;8.843,5.4922,-2.3403;7.7874,5.5789,-2.6018;9.2731,6.4938,-2.4719;14.8002,5.496,1.2478;15.1627,4.5567,.8122;15.3499,6.3025,.7542;9.571,4.5161,-3.2683;9.5071,4.8574,-4.305;9.0673,3.543,-3.2278;15.0858,5.4998,2.7515;16.1547,5.3597,2.9361;14.817,6.4782,3.1647;8.0476,7.0453,3.643;8.1588,7.1612,5.0348;7.0384,7.7961,3.0219;7.3113,7.9854,5.7737;8.9332,6.6113,5.5581;6.1889,8.6265,3.7516;6.8887,7.7264,1.9502;6.3195,8.7243,5.1343;7.4286,8.0527,6.8503;5.4202,9.195,3.2411;5.6583,9.3674,5.7031;5.4402,7.5277,-1.2;6.5073,7.7424,-.7737;8.9086,8.7528,-.1417;10.6936,7.7341,2.3468;7.8022,11.3246,-.0861;10.2383,9.201,3.3891;6.4075,11.2714,-.4568;7.9876,12.2208,1.0198;9.1643,9.3718,3.3325;10.4616,8.9583,4.4286;10.9994,10.4528,2.9668;6.3154,10.5484,-1.266;6.0962,12.2603,-.815;5.5656,10.8429,.7279;7.1371,11.7891,2.2012;7.7189,13.2391,.7119;9.0484,12.2026,1.2744;12.0757,10.2616,2.9993;10.7676,10.6901,1.9223;10.6598,11.6528,3.8527;4.5061,10.874,.4728;5.8191,9.8144,1.0048;5.7585,11.7254,1.8407;7.4731,10.8113,2.5689;7.2207,12.5105,3.0154;9.5864,11.8597,3.8503;10.951,11.4684,4.89;11.1771,12.5556,3.5179; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2836664.1.iqtc09bis.q/Gau-81806.inp" -scrdir="/scratch/2836664.1.iqtc09bis.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 32 16 12 12 12 1 1 12 1 1 12 12 1 1 1 1 12 1 1 16 1 1 1 1 1 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 31.9720718 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 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 0 1 1 0 1 1 0 0 1 1 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 -0.2041637672 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 0 718.2377220000001 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;94;95;96;99;102;103;108;91;90;1;93;111;2;40;92;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;97;98;100;101;104;105;106;107;109;110;112;113;114;115;116/rA:116nNiP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0K0S0O0C0C0C0H0H0C0H0H0C0C0H0H0H0H0C0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.2913,5.9958,2.6153;8.0201,4.2274,3.0098;6.1765,4.1706,2.6763;5.9387,3.0997,2.6476;8.2118,3.6855,4.789;7.6883,4.4759,5.3345;9.6819,3.7159,5.2359;10.2416,2.9438,4.6981;10.1376,4.6731,4.9728;5.8696,4.7691,1.292;6.1891,5.8105,1.2618;6.4355,4.2546,.5131;7.5679,2.3391,5.1491;6.5199,2.3097,4.8454;8.0762,1.5313,4.6118;8.6166,2.7894,1.9661;8.3623,1.8446,2.449;8.0432,2.8342,1.0401;5.3144,4.8194,3.7731;5.4864,4.3354,4.7363;5.5949,5.8656,3.8911;7.68,2.0756,6.6573;7.0922,2.8283,7.1948;7.2399,1.1036,6.897;4.3765,4.7003,.9608;4.2058,5.1908,.0003;4.0731,3.6511,.8517;9.8005,3.4553,6.7408;10.8537,3.4543,7.0358;9.3218,4.2783,7.2835;3.8238,4.738,3.4207;3.5068,3.6875,3.4152;3.2424,5.2375,4.201;9.1349,2.1324,7.1331;9.1845,1.9891,8.216;9.6923,1.3028,6.6814;3.5341,5.3607,2.0531;2.47,5.2773,1.8146;3.7681,6.4302,2.0838;10.6394,4.6493,1.367;12.4901,4.5472,1.664;12.7969,3.5759,1.2573;10.4541,4.9368,-.4714;10.927,5.9168,-.6079;8.9767,5.0675,-.8754;8.4812,4.1002,-.7487;8.4448,5.7633,-.2236;12.7769,4.5558,3.1768;12.4086,5.4976,3.5933;12.2315,3.7537,3.6785;11.168,3.9285,-1.3843;12.2224,3.8301,-1.1181;10.716,2.9398,-1.2541;10.1125,2.8805,1.6705;10.391,2.2481,.8262;10.693,2.5361,2.5274;13.3017,5.6464,.9571;13.1392,5.6165,-.1218;12.9612,6.6234,1.3067;11.0366,4.3408,-2.8574;11.5724,5.285,-3.0115;11.525,3.5972,-3.4936;14.2755,4.4151,3.465;14.4464,4.4594,4.5444;14.6192,3.428,3.1326;8.843,5.4922,-2.3403;7.7874,5.5789,-2.6018;9.2731,6.4938,-2.4719;14.8002,5.496,1.2478;15.1627,4.5567,.8122;15.3499,6.3025,.7542;9.571,4.5161,-3.2682;9.5071,4.8574,-4.305;9.0673,3.543,-3.2278;15.0858,5.4998,2.7515;16.1547,5.3597,2.9361;14.817,6.4782,3.1647;8.0476,7.0453,3.643;8.1588,7.1612,5.0348;7.0384,7.7961,3.0219;7.3113,7.9854,5.7737;8.9332,6.6113,5.5581;6.1889,8.6265,3.7516;6.8887,7.7264,1.9502;6.3195,8.7243,5.1343;7.4286,8.0527,6.8503;5.4202,9.195,3.2411;5.6583,9.3674,5.7031;5.4402,7.5277,-1.2;6.5073,7.7425,-.7737;8.9086,8.7528,-.1417;10.6936,7.7341,2.3468;7.8022,11.3246,-.0861;10.2383,9.201,3.3891;6.4075,11.2714,-.4568;7.9876,12.2207,1.0199;9.1643,9.3718,3.3325;10.4616,8.9583,4.4286;10.9994,10.4528,2.9668;6.3154,10.5484,-1.266;6.0962,12.2603,-.815;5.5656,10.8429,.7279;7.1371,11.7891,2.2012;7.7189,13.2391,.7119;9.0484,12.2026,1.2744;12.0757,10.2616,2.9993;10.7676,10.6901,1.9223;10.6598,11.6528,3.8527;4.5061,10.874,.4728;5.8191,9.8144,1.0048;5.7585,11.7254,1.8407;7.4731,10.8113,2.5689;7.2207,12.5105,3.0154;9.5864,11.8597,3.8503;10.951,11.4684,4.89;11.1771,12.5557,3.5179; 0.0590764 0.0482381 0.0421334 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= 5152 5015 5065 5097 5152 MxSgAt= 116 MxSgA2= 116. 1 Closed 1 1 1 -4959.00194226006 -4954.85348013951 4.148462120542 -4960.18137793916 -5.327897799647 -4960.62514614844 -0.443768209274 -4960.87272181759 -0.247575669151 -4960.94300634928 -0.070284531697 -4960.94943255656 -0.006426207274 -4960.95053510638 -0.001102549822 -4960.95059709750 -0.000061991124 -4960.95061363165 -0.000016534143 -4960.95061520859 -0.000001576938 -4960.95061562967 -0.000000421085 -4960.95061567784 -0.000000048172 -4960.95061567997 -0.000000002132 -4960.95061568036 -0.000000000380 -4960.95061568 15 4.945028926412e+03 -3.070850591401e+04 1.130274399760e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 332881899 LenY= 298054197 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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7.14455 7.14885 7.15012 7.15045 7.15248 7.15691 7.15811 7.15974 7.16144 7.16533 7.16682 7.17111 7.17256 7.17493 7.17580 7.17888 7.18244 7.18469 7.18563 7.18869 7.19371 7.19675 7.20064 7.20218 7.20303 7.20584 7.20883 7.21028 7.21334 7.21596 7.22099 7.22585 7.22701 7.22833 7.23199 7.23378 7.23711 7.24037 7.24404 7.24561 7.24987 7.25112 7.25395 7.25552 7.26001 7.26218 7.26670 7.26819 7.27097 7.27315 7.27415 7.27917 7.28678 7.29017 7.29188 7.29422 7.30019 7.30194 7.30633 7.30852 7.31305 7.31694 7.32056 7.32122 7.32562 7.33300 7.33521 7.33653 7.33802 7.34248 7.34419 7.34706 7.34818 7.35184 7.35532 7.35847 7.36306 7.36405 7.36845 7.37015 7.37268 7.37435 7.37607 7.37909 7.38159 7.38306 7.39300 7.39425 7.39709 7.39882 7.40201 7.40267 7.40371 7.40654 7.40872 7.41167 7.41245 7.41560 7.41727 7.41902 7.42323 7.42711 7.42938 7.43178 7.43298 7.43614 7.44244 7.44540 7.44836 7.45140 7.45261 7.45689 7.45713 7.46049 7.46174 7.46418 7.46810 7.47051 7.47357 7.47726 7.48226 7.48551 7.48806 7.48947 7.49119 7.49358 7.49630 7.49817 7.49911 7.50350 7.50542 7.50566 7.50901 7.51011 7.51289 7.51485 7.51827 7.51873 7.52505 7.52805 7.52976 7.53010 7.53327 7.53398 7.53733 7.53793 7.54106 7.54334 7.54576 7.54816 7.54906 7.55433 7.55621 7.55974 7.56458 7.56694 7.56865 7.57386 7.57626 7.57754 7.57843 7.58128 7.58384 7.58676 7.59088 7.59303 7.59617 7.59719 7.60175 7.60306 7.60862 7.61037 7.61923 7.62098 7.62323 7.62702 7.62743 7.63208 7.63301 7.63823 7.63949 7.64291 7.64485 7.64632 7.64963 7.65168 7.65186 7.65490 7.65937 7.66135 7.66207 7.66583 7.66762 7.67168 7.67642 7.67795 7.67981 7.68355 7.68737 7.68917 7.69567 7.69607 7.69698 7.69820 7.69943 7.70618 7.70784 7.70851 7.71176 7.71351 7.71835 7.71990 7.72100 7.72267 7.72549 7.72942 7.73152 7.73531 7.73781 7.74010 7.74036 7.74364 7.74695 7.74821 7.75070 7.75311 7.75621 7.75940 7.76030 7.76445 7.76518 7.77051 7.77076 7.77235 7.77710 7.77758 7.78099 7.78204 7.78576 7.78730 7.78834 7.78919 7.79260 7.79504 7.79677 7.79825 7.79949 7.80093 7.80205 7.80611 7.80796 7.80999 7.81295 7.81361 7.81616 7.81879 7.82027 7.82199 7.82436 7.82554 7.82645 7.82813 7.83269 7.83353 7.83673 7.83943 7.84087 7.84352 7.84466 7.84655 7.84752 7.84944 7.85154 7.85418 7.85478 7.85992 7.86060 7.86085 7.86487 7.86694 7.87069 7.87297 7.87632 7.87904 7.88032 7.88182 7.88384 7.88557 7.88829 7.89029 7.89169 7.89702 7.89823 7.89845 7.90294 7.90437 7.90823 7.90936 7.91125 7.91304 7.91487 7.91650 7.91910 7.91982 7.92156 7.92202 7.92577 7.92653 7.92897 7.93080 7.93334 7.93451 7.93657 7.93827 7.94052 7.94146 7.94369 7.94447 7.94459 7.94945 7.95129 7.95447 7.95612 7.95798 7.96009 7.96252 7.96482 7.96697 7.96843 7.97045 7.97330 7.97694 7.97891 7.98080 7.98208 7.98634 7.98981 7.99098 7.99190 7.99379 7.99681 7.99986 8.00439 8.00705 8.01004 8.01118 8.01252 8.01457 8.01673 8.01821 8.02078 8.02238 8.02438 8.02486 8.02611 8.03023 8.03155 8.03591 8.03774 8.03862 8.04094 8.04348 8.04540 8.04865 8.05266 8.05577 8.05904 8.06174 8.06255 8.06320 8.06505 8.06759 8.07057 8.07141 8.07531 8.07766 8.07973 8.08155 8.08573 8.08606 8.08851 8.08989 8.09222 8.09412 8.09533 8.09663 8.09883 8.10381 8.10560 8.10901 8.10943 8.11341 8.11527 8.11620 8.11953 8.12269 8.12473 8.12705 8.13175 8.13278 8.13513 8.13651 8.13961 8.14213 8.14569 8.14685 8.14916 8.15026 8.15144 8.15492 8.15568 8.15963 8.16056 8.16122 8.16795 8.16841 8.17168 8.17323 8.17606 8.17870 8.18134 8.18326 8.18813 8.18900 8.18989 8.19149 8.19485 8.19621 8.19733 8.20004 8.20527 8.20726 8.20831 8.20985 8.21412 8.21712 8.21927 8.22278 8.22441 8.22592 8.23094 8.23177 8.23431 8.23476 8.23766 8.24032 8.24330 8.24402 8.24668 8.24822 8.24987 8.25119 8.25479 8.25666 8.25919 8.26419 8.26607 8.26893 8.27097 8.27225 8.27517 8.27767 8.28043 8.28174 8.28551 8.28954 8.29073 8.29419 8.29540 8.29836 8.30209 8.30472 8.30605 8.31227 8.31779 8.31860 8.31949 8.32242 8.32364 8.32564 8.32609 8.32759 8.32988 8.33640 8.33816 8.34168 8.34324 8.34713 8.35034 8.35221 8.35363 8.35615 8.35744 8.36065 8.36197 8.36396 8.36470 8.36671 8.36706 8.37274 8.37453 8.37603 8.37825 8.38236 8.38329 8.38518 8.39334 8.39388 8.39591 8.39900 8.40157 8.40278 8.40368 8.40816 8.40902 8.41369 8.41518 8.41845 8.42020 8.42293 8.42374 8.42520 8.43250 8.43377 8.43569 8.43998 8.44145 8.44239 8.44598 8.45121 8.45251 8.45372 8.45532 8.45796 8.45928 8.45986 8.46701 8.46906 8.47124 8.47230 8.47571 8.47762 8.47977 8.48160 8.48693 8.48763 8.49249 8.49354 8.49486 8.49586 8.49948 8.50177 8.50414 8.50670 8.50860 8.51259 8.51536 8.51822 8.51877 8.52107 8.52362 8.52620 8.52779 8.53074 8.53152 8.53259 8.53369 8.53524 8.53837 8.53958 8.54133 8.54386 8.54924 8.55018 8.55195 8.55325 8.55598 8.55868 8.56160 8.56410 8.56566 8.56820 8.56908 8.57100 8.57305 8.57738 8.57771 8.57944 8.58452 8.58504 8.58736 8.58853 8.59033 8.59428 8.59768 8.59902 8.59951 8.60110 8.60457 8.60483 8.60825 8.61129 8.61223 8.61415 8.61740 8.61828 8.62018 8.62219 8.62242 8.62552 8.62813 8.63039 8.63381 8.63588 8.63620 8.63818 8.63949 8.64057 8.64258 8.64518 8.64605 8.64806 8.65006 8.65263 8.65297 8.65356 8.65697 8.65820 8.65999 8.66347 8.66645 8.66762 8.66915 8.67145 8.67513 8.67829 8.67967 8.68213 8.68449 8.68544 8.68749 8.68859 8.68942 8.69157 8.69513 8.69776 8.69973 8.70332 8.70612 8.70742 8.71004 8.71246 8.71403 8.71531 8.71963 8.72088 8.72303 8.72495 8.72922 8.73052 8.73266 8.73388 8.73840 8.73882 8.73966 8.74183 8.74393 8.74446 8.74893 8.74966 8.75170 8.75546 8.75800 8.75914 8.76067 8.76193 8.76288 8.76709 8.76922 8.77142 8.77551 8.77709 8.77804 8.77951 8.78347 8.78479 8.78610 8.79011 8.79354 8.79542 8.79867 8.80106 8.80355 8.80784 8.80931 8.81049 8.81346 8.81587 8.81820 8.81981 8.82347 8.82546 8.83274 8.83332 8.83921 8.84034 8.84217 8.84856 8.85130 8.85143 8.85461 8.85581 8.85864 8.86527 8.86865 8.86989 8.87297 8.87725 8.88029 8.88445 8.88698 8.88957 8.89103 8.89415 8.89747 8.90084 8.90508 8.91153 8.91409 8.91487 8.91619 8.92034 8.92199 8.92603 8.92864 8.92977 8.93465 8.93739 8.93871 8.94173 8.94478 8.94964 8.95405 8.95513 8.95754 8.96322 8.96422 8.96887 8.97131 8.97487 8.97793 8.98249 8.98526 8.98721 8.98950 8.99171 8.99535 8.99902 8.99968 9.00445 9.00839 9.00863 9.01198 9.01334 9.01728 9.01958 9.02223 9.02690 9.03215 9.03476 9.03490 9.03753 9.04264 9.04292 9.04843 9.04957 9.05083 9.05476 9.06303 9.06579 9.06944 9.07214 9.07794 9.07955 9.08557 9.09028 9.09879 9.10111 9.10423 9.11173 9.11353 9.12078 9.12189 9.12969 9.13256 9.13706 9.13888 9.14234 9.14363 9.14782 9.14985 9.15118 9.15516 9.15853 9.16218 9.16420 9.16762 9.16967 9.17404 9.17419 9.17708 9.18169 9.18328 9.18493 9.18838 9.19059 9.19136 9.19723 9.20064 9.20432 9.20812 9.21185 9.21442 9.21593 9.21751 9.22395 9.22734 9.22951 9.23320 9.23636 9.23930 9.24219 9.24701 9.25060 9.25124 9.25279 9.25554 9.25745 9.26344 9.26824 9.27066 9.27486 9.27639 9.27903 9.28137 9.28511 9.28894 9.29272 9.29704 9.30260 9.30420 9.30604 9.30892 9.31252 9.31511 9.31956 9.32198 9.32447 9.33176 9.33913 9.34152 9.35171 9.35430 9.35797 9.36473 9.37065 9.37570 9.38316 9.38738 9.39505 9.40140 9.40532 9.42457 9.42981 9.43962 9.44535 9.45246 9.45295 9.46251 9.46402 9.46989 9.47496 9.48411 9.48724 9.48902 9.49273 9.50478 9.50709 9.51556 9.51695 9.52298 9.53543 9.54682 9.54936 9.56195 9.56418 9.57107 9.58067 9.59472 9.59946 9.60609 9.61042 9.62762 9.63485 9.63547 9.63873 9.64521 9.65009 9.65640 9.65886 9.66339 9.66472 9.66888 9.67175 9.68371 9.68647 9.69006 9.69146 9.69322 9.69497 9.69575 9.69932 9.70158 9.70656 9.70912 9.71459 9.71610 9.71971 9.72815 9.73156 9.73237 9.74308 9.74487 9.74843 9.75576 9.75775 9.76492 9.77239 9.77387 9.77462 9.78091 9.78456 9.78827 9.79354 9.79553 9.79863 9.80047 9.80379 9.80750 9.81208 9.81370 9.81736 9.81782 9.82045 9.82200 9.82691 9.82808 9.83244 9.83599 9.84077 9.84419 9.85341 9.85998 9.86137 9.86839 9.87258 9.87438 9.87638 9.87861 9.87978 9.88331 9.88610 9.88891 9.88974 9.89165 9.89926 9.90275 9.90483 9.91288 9.91922 9.92092 9.92648 9.92748 9.92934 9.93381 9.93537 9.93741 9.93998 9.94121 9.94317 9.94504 9.94983 9.94997 9.95365 9.95521 9.96836 9.97536 9.97730 9.97931 9.98202 9.98543 9.98737 9.99466 9.99879 10.00719 10.01016 10.02472 10.02882 10.03433 10.03723 10.04000 10.04479 10.04781 10.05642 10.06127 10.07045 10.07259 10.07531 10.07944 10.08303 10.08546 10.08796 10.09309 10.09492 10.10317 10.10680 10.11443 10.11578 10.11884 10.12291 10.12824 10.13348 10.13702 10.13840 10.14396 10.14778 10.14896 10.15023 10.15330 10.15848 10.16078 10.16349 10.16722 10.17125 10.17504 10.17915 10.18413 10.19001 10.19466 10.19690 10.20202 10.20907 10.21471 10.21550 10.21768 10.21917 10.22040 10.22387 10.22662 10.22893 10.23148 10.23447 10.23834 10.23918 10.24190 10.24548 10.24785 10.25328 10.25480 10.25581 10.25739 10.26039 10.26291 10.26545 10.26926 10.27109 10.27590 10.28122 10.28224 10.28619 10.28777 10.29401 10.29785 10.30014 10.30441 10.31515 10.31874 10.32311 10.32698 10.34260 10.34493 10.35317 10.35542 10.35713 10.36107 10.36510 10.36863 10.37010 10.37794 10.38606 10.39064 10.39233 10.39543 10.39767 10.40032 10.40163 10.40474 10.40542 10.41331 10.41696 10.41764 10.42323 10.42697 10.43426 10.44376 10.48906 10.50008 10.51927 10.54019 10.55031 10.55045 10.56344 10.56476 10.56558 10.57032 10.60942 10.63115 10.63410 10.63517 10.65197 10.66685 10.69792 10.70315 10.70465 10.70853 10.72547 10.73030 10.73202 10.73286 10.74266 10.74874 10.75371 10.77641 10.78258 10.83938 10.89400 10.96200 11.00220 11.25585 11.28154 11.50673 11.52310 11.52599 11.52622 11.54009 11.54178 11.55581 11.56096 11.56390 11.60751 11.62026 11.64498 11.67046 11.73366 11.90153 11.94766 12.06610 12.09210 12.10747 12.14394 12.17816 12.18596 12.25847 12.29944 12.34154 12.34652 12.37602 12.37818 12.38455 12.38664 12.43993 12.44322 12.44631 12.44839 12.45949 12.48111 12.48959 12.49695 12.51741 12.52319 12.53310 12.55138 12.56061 12.57741 12.57974 12.59825 12.60190 12.60954 12.61516 12.62362 12.64689 12.66016 12.67342 12.67762 12.70329 12.75604 12.77048 12.77667 12.78533 12.79562 12.81408 12.82583 12.88240 12.98488 12.99950 13.05045 13.06349 13.07306 13.08223 13.08616 13.09079 13.09534 13.11876 13.12760 13.13357 13.13940 13.14391 13.15059 13.16746 13.17176 13.18433 13.18743 13.19100 13.19537 13.19981 13.22081 13.22825 13.24758 13.26253 13.26509 13.27664 13.29646 13.29740 13.30475 13.30831 13.31710 13.33445 13.34724 13.35056 13.36055 13.36459 13.39919 13.50200 13.57721 14.57885 14.63752 14.88802 18.74966 18.79464 19.04303 19.06322 19.11880 19.18174 20.33135 20.46042 20.46393 20.48543 20.57528 20.75086 20.83893 21.39954 21.43977 24.89747 28.16143 28.40438 28.63181 28.68361 28.91690 28.93206 28.94912 28.95866 28.98987 29.01912 29.02235 29.03474 29.03839 29.05950 29.07279 29.08078 29.08166 29.09165 29.09436 29.09674 29.11051 29.11314 29.12151 29.12645 29.13614 29.14014 29.15181 29.16114 29.16856 29.17444 29.17754 29.18525 29.19327 29.20023 29.20624 29.21132 29.22281 29.24143 29.25993 29.27169 29.31756 29.37250 29.43224 37.60494 41.69179 48.32438 48.35673 49.97892 71.49331 71.53223 84.31721 138.07042 147.17880 147.51538 147.72679 147.76005 147.96280 148.01660 148.07113 148.08540 148.09394 148.11486 148.12239 148.12321 148.13123 148.13550 148.15244 148.15606 148.15789 148.17245 148.17953 148.18973 148.19793 148.20427 148.21022 148.22125 148.23356 148.24171 148.27859 148.28426 148.28750 148.28859 148.29339 148.29745 148.31546 148.32122 148.33526 148.37494 148.39382 148.40990 148.41642 148.45663 196.88874 253.37043 253.40448 342.96053 383.16879 383.23594 451.41335 871.26588 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 S O C C C H H C H H C C H H H H C H H O H H H H H 0.750966 0.365132 0.149236 -0.058248 0.382089 -0.083929 -0.065042 0.016063 0.025203 0.001747 0.065678 0.007107 -0.175953 0.047296 0.037844 -0.286756 0.040261 0.054069 -0.078000 0.000746 0.032883 -0.088337 0.031543 0.027390 -0.124187 0.050159 0.010298 -0.150207 0.029668 0.034979 -0.098071 0.021821 0.015717 -0.073075 0.025545 0.029614 -0.106353 0.012270 0.046336 0.300408 0.151550 -0.058644 0.326750 -0.067205 -0.051799 -0.018725 0.057446 -0.060155 0.061184 0.024642 -0.159622 0.048617 0.037911 -0.270129 0.041418 0.050784 -0.124465 0.024572 0.067866 -0.081289 0.027436 0.027275 -0.120342 0.024863 0.026570 -0.101780 0.073761 -0.009130 -0.079703 0.024313 0.024126 -0.103551 0.031840 0.032853 -0.083371 0.021502 0.035825 0.084107 -0.228231 -0.047261 -0.134792 0.085782 -0.152975 0.051334 -0.144379 0.055111 0.079755 0.055504 -0.307555 -0.475414 0.606418 -0.729435 -0.610403 0.132284 0.212865 0.205941 0.004561 0.016900 -0.058514 0.057741 0.019024 0.274174 0.281129 0.018917 0.047625 0.035905 0.004031 -0.139064 0.036083 0.017600 -0.554676 -0.022426 0.037384 0.034650 0.040797 0.032401 -0.00000 9.4948 -5.3268 2.8574 11.2557 -201.1319 -375.9110 -333.9665 21.6881 14.5075 1.4720 102.5379 -72.2412 -30.2967 21.6881 14.5075 1.4720 -7396.4805 -6475.4834 -2108.5179 -2787.0912 -1598.0715 -668.1764 -2911.1652 -2182.8088 -787.9709 -47.6223 -156670.7745 -95127.5075 -21196.5351 -48642.6596 -18847.6680 -51390.6627 -13355.4055 -18262.8397 -12374.7042 -40891.1550 -31669.7627 -20498.4008 -5070.2588 -7066.5661 -18521.7492 GINC-G1NODER29 G1JESUS 13-Jul-2023 0 TEXT 0 1 Version=ES64L-G16RevB.01 HF=-4960.9506157 RMSD=2.301e-09 Dipole=3.7355251,-2.0957142,1.1241896 Quadrupole=76.23443,-53.7095487,-22.5248813,16.1245816,10.7859409,1.0943916 PG=C01 [X(C40H68K1N1Ni1O2P2S1)] 0 9.291263 5.995759 2.615322 0 8.02009 4.227383 3.009841 0 6.176509 4.170611 2.676323 0 5.938714 3.099741 2.647569 0 8.211769 3.685464 4.788954 0 7.688303 4.475882 5.334495 0 9.681857 3.715942 5.235879 0 10.241579 2.94385 4.698079 0 10.137567 4.673087 4.972839 0 5.869556 4.769074 1.292049 0 6.189096 5.810485 1.261817 0 6.435466 4.254629 0.513096 0 7.567881 2.339142 5.149129 0 6.519883 2.309721 4.845387 0 8.07623 1.531342 4.611848 0 8.616585 2.789404 1.96611 0 8.362326 1.84461 2.448951 0 8.043196 2.834244 1.040092 0 5.314402 4.819408 3.773051 0 5.486431 4.335352 4.736313 0 5.594937 5.86559 3.891093 0 7.680026 2.075599 6.657349 0 7.092246 2.828347 7.194754 0 7.239862 1.103613 6.897036 0 4.376463 4.700332 0.960805 0 4.205839 5.190804 0.000301 0 4.073065 3.65114 0.851699 0 9.800474 3.455254 6.740844 0 10.853658 3.454293 7.03585 0 9.321822 4.278276 7.283511 0 3.823847 4.738031 3.420666 0 3.506815 3.687484 3.415208 0 3.242403 5.237493 4.201017 0 9.134944 2.132425 7.133139 0 9.184535 1.989053 8.215975 0 9.692279 1.302835 6.681436 0 3.534119 5.360719 2.053121 0 2.469982 5.277262 1.814573 0 3.76812 6.430184 2.083776 0 10.639363 4.649283 1.36703 0 12.490075 4.547188 1.664003 0 12.796889 3.575935 1.257325 0 10.454081 4.936753 -0.471433 0 10.926961 5.916831 -0.607947 0 8.976736 5.067482 -0.875423 0 8.481181 4.100234 -0.748691 0 8.444838 5.763301 -0.223605 0 12.776891 4.555839 3.176828 0 12.408595 5.49762 3.593309 0 12.231494 3.753662 3.678525 0 11.168002 3.928498 -1.384253 0 12.222399 3.830092 -1.118075 0 10.716048 2.939786 -1.254064 0 10.112453 2.880528 1.670529 0 10.391022 2.248087 0.826184 0 10.692972 2.536091 2.527358 0 13.301722 5.646409 0.957125 0 13.139174 5.616537 -0.121799 0 12.961165 6.623395 1.306739 0 11.03656 4.340767 -2.857392 0 11.57239 5.285038 -3.011508 0 11.525011 3.597217 -3.493584 0 14.275517 4.415136 3.464998 0 14.446419 4.459419 4.544449 0 14.619211 3.428039 3.132629 0 8.843024 5.492231 -2.340305 0 7.787423 5.578924 -2.601839 0 9.273073 6.493756 -2.471876 0 14.800227 5.496025 1.247798 0 15.162724 4.556711 0.812234 0 15.349938 6.302534 0.754249 0 9.571007 4.516062 -3.268246 0 9.507078 4.857353 -4.304974 0 9.067333 3.542971 -3.227761 0 15.085773 5.499766 2.751463 0 16.154659 5.359732 2.936059 0 14.816999 6.478221 3.164726 0 8.047628 7.045251 3.643017 0 8.158804 7.161228 5.034792 0 7.038417 7.796134 3.021894 0 7.311291 7.985358 5.77367 0 8.933247 6.611282 5.558066 0 6.188881 8.626481 3.751609 0 6.888748 7.726406 1.950194 0 6.319546 8.724331 5.134322 0 7.428623 8.052704 6.85033 0 5.420187 9.195042 3.241137 0 5.658327 9.367387 5.703091 0 5.440156 7.527679 -1.19995 0 6.507256 7.742452 -0.773697 0 8.908627 8.752773 -0.141709 0 10.693579 7.734074 2.346839 0 7.802152 11.32459 -0.086118 0 10.238266 9.200961 3.389065 0 6.40751 11.271449 -0.456801 0 7.987637 12.220749 1.019851 0 9.164327 9.371775 3.332492 0 10.461624 8.958267 4.428604 0 10.99936 10.45285 2.966815 0 6.315357 10.548422 -1.266046 0 6.096162 12.260283 -0.815017 0 5.565621 10.842871 0.727908 0 7.137059 11.789065 2.201163 0 7.718932 13.239099 0.711878 0 9.048412 12.202593 1.2744 0 12.075738 10.26158 2.999319 0 10.767569 10.690102 1.922269 0 10.659771 11.652766 3.852689 0 4.506146 10.873995 0.472784 0 5.819059 9.814404 1.004798 0 5.758535 11.725403 1.840677 0 7.473084 10.811327 2.568866 0 7.220726 12.510452 3.015441 0 9.586399 11.859677 3.850271 0 10.950956 11.468382 4.889994 0 11.177133 12.555652 3.517937