Gaussian 16 30-Sep-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 99 99 (5D, 7F) def2QZVP RB3LYP def2QZVP SP #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) scf=(conver=7) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 668.6154219999999 0 1 AuxInfo=1/0/N:2;4;6;9;12;15;18;21;24;27;30;33;36;40;42;44;47;50;53;56;59;62;65;68;71;74;78;81;84;88;89;90;91;93;95;77;1;39;99;3;5;7;8;10;11;13;14;16;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;41;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67;69;70;72;73;75;76;79;80;82;83;85;86;87;92;94;96;97;98/rA:99nP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0NiC0H0H0C0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Te0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8631,2.2112,5.5208;5.0478,2.1928,5.0252;4.5835,1.2835,5.4245;6.8049,2.3333,7.3995;6.3836,3.3297,7.5695;8.2322,2.3399,7.9685;8.6954,1.3626,7.7943;8.8418,3.0715,7.4315;4.948,2.1708,3.49;5.5123,3.0253,3.0984;5.4259,1.276,3.0855;5.9266,1.3219,8.1467;4.9033,1.3404,7.7647;6.3063,.3084,7.9809;7.3742,.4143,5.2075;7.065,-.235,6.0293;6.8149,.0916,4.3279;4.3148,3.422,5.5863;4.3266,3.4132,6.6784;4.854,4.3244,5.2757;5.9219,1.6087,9.6554;5.4421,2.5787,9.832;5.3166,.8606,10.1762;3.4975,2.2464,3.0026;3.4762,2.2616,1.9088;2.9621,1.3414,3.3144;8.2323,2.6274,9.4731;9.2544,2.5939,9.8616;7.8663,3.6468,9.6428;2.8643,3.5008,5.0954;2.2996,2.6523,5.5003;2.3923,4.4066,5.4875;7.3419,1.6364,10.2298;7.3151,1.885,11.2948;7.7786,.6332,10.1531;2.7822,3.476,3.5674;1.7381,3.4938,3.2415;3.2537,4.3812,3.1673;9.5609,1.728,3.928;11.3774,1.7256,4.4307;11.7305,.6893,4.4834;9.5799,1.0701,2.1643;10.0909,1.8663,1.6115;8.1464,.9908,1.6156;7.5861,.2315,2.1721;7.6359,1.9426,1.783;11.494,2.3692,5.8244;11.0078,3.3505,5.7866;10.9425,1.7839,6.5633;10.3295,-.2456,1.9188;11.3585,-.1805,2.2804;9.8497,-1.0527,2.4821;8.8829,.2809,4.9464;9.1119,-.6781,4.4771;9.4256,.3017,5.8931;12.2297,2.4961,3.4101;12.217,1.9917,2.4417;11.7789,3.4823,3.2528;10.3243,-.6153,.4287;10.8947,.1373,-.1284;10.8364,-1.5707,.2791;12.9478,2.5348,6.2773;12.975,3.0316,7.2518;13.4024,1.5464,6.416;8.1371,.6213,.1285;7.1068,.5368,-.2299;8.6031,1.4318,-.4438;13.6814,2.6689,3.8724;14.1666,1.6863,3.913;14.2336,3.2593,3.1351;8.8989,-.6829,-.1287;8.9206,-.9066,-1.1993;8.365,-1.5109,.3536;13.7632,3.3256,5.2521;14.8056,3.4076,5.5734;13.37,4.3472,5.1909;8.3042,3.3983,4.4412;10.5694,6.2248,4.596;10.6547,5.823,5.6052;11.1898,5.6203,3.935;10.9546,7.6936,4.5423;10.2837,8.2753,5.1799;10.826,8.0724,3.5238;12.4009,7.9142,4.9941;13.1037,7.3749,4.353;12.6669,8.9742,4.9621;12.5516,7.5644,6.0191;7.6931,6.8434,5.642;7.4461,8.2138,5.5838;7.3899,6.1416,6.8058;6.9056,8.8756,6.6854;7.6687,8.7703,4.6809;6.8584,6.8021,7.9092;7.5667,5.0731,6.8328;6.614,8.1719,7.8502;6.7121,9.941,6.6318;6.6303,6.248,8.8129;6.1939,8.6877,8.7055;8.5235,5.7581,3.9514; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3263573.1.iqtc09bis.q/Gau-20491.inp" -scrdir="/scratch/3263573.1.iqtc09bis.q/" mem=16GB nprocshared=16 #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) scf=(conver=7) 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=2,6=7,38=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 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 58 12 1 1 12 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 130 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 57.9353471 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 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 129.9067000 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 1 1 0 1 1 0 1 1 1 0 0 0 0 1 0 1 0 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 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) 0.10000e-02 0.10000e-05 F 99 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. Grimme-D3 -0.1511882485 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 0 668.6154219999999 AuxInfo=1/0/N:2;4;6;9;12;15;18;21;24;27;30;33;36;40;42;44;47;50;53;56;59;62;65;68;71;74;78;81;84;88;89;90;91;93;95;77;1;39;99;3;5;7;8;10;11;13;14;16;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;41;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67;69;70;72;73;75;76;79;80;82;83;85;86;87;92;94;96;97;98/rA:99nP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0NiC0H0H0C0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Te0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8631,2.2112,5.5208;5.0478,2.1928,5.0252;4.5835,1.2835,5.4245;6.8049,2.3333,7.3995;6.3836,3.3297,7.5695;8.2322,2.34,7.9685;8.6954,1.3626,7.7943;8.8418,3.0715,7.4315;4.948,2.1708,3.49;5.5123,3.0253,3.0984;5.4259,1.276,3.0855;5.9266,1.3219,8.1467;4.9033,1.3404,7.7647;6.3063,.3084,7.9809;7.3742,.4143,5.2075;7.065,-.235,6.0293;6.8149,.0916,4.3279;4.3148,3.422,5.5863;4.3266,3.4132,6.6784;4.854,4.3244,5.2757;5.9219,1.6087,9.6553;5.442,2.5787,9.832;5.3166,.8606,10.1762;3.4975,2.2464,3.0026;3.4762,2.2616,1.9088;2.9621,1.3414,3.3144;8.2323,2.6274,9.4731;9.2544,2.5939,9.8616;7.8663,3.6468,9.6428;2.8642,3.5008,5.0954;2.2996,2.6523,5.5003;2.3923,4.4066,5.4875;7.3419,1.6364,10.2298;7.315,1.885,11.2948;7.7786,.6333,10.1531;2.7822,3.4759,3.5674;1.738,3.4938,3.2415;3.2537,4.3812,3.1673;9.5609,1.728,3.928;11.3775,1.7257,4.4307;11.7305,.6893,4.4834;9.5799,1.0701,2.1643;10.0909,1.8663,1.6115;8.1464,.9908,1.6156;7.5861,.2315,2.1721;7.6359,1.9426,1.7829;11.494,2.3692,5.8245;11.0078,3.3505,5.7865;10.9425,1.7839,6.5633;10.3295,-.2456,1.9188;11.3585,-.1805,2.2804;9.8497,-1.0527,2.4821;8.8829,.2809,4.9464;9.1119,-.6781,4.4771;9.4256,.3017,5.8931;12.2297,2.4961,3.4101;12.217,1.9917,2.4417;11.7789,3.4823,3.2528;10.3243,-.6153,.4287;10.8947,.1372,-.1284;10.8364,-1.5707,.2791;12.9478,2.5348,6.2773;12.975,3.0316,7.2518;13.4024,1.5464,6.416;8.1371,.6213,.1285;7.1068,.5368,-.2299;8.6031,1.4318,-.4438;13.6814,2.6689,3.8724;14.1666,1.6862,3.913;14.2336,3.2593,3.135;8.8989,-.6829,-.1287;8.9206,-.9066,-1.1993;8.365,-1.5109,.3536;13.7632,3.3256,5.2521;14.8056,3.4076,5.5734;13.37,4.3472,5.1909;8.3042,3.3983,4.4412;10.5694,6.2248,4.596;10.6547,5.823,5.6052;11.1898,5.6203,3.935;10.9546,7.6936,4.5422;10.2837,8.2753,5.1799;10.826,8.0724,3.5237;12.4009,7.9142,4.9941;13.1037,7.3749,4.353;12.6669,8.9742,4.9621;12.5516,7.5643,6.0191;7.6931,6.8435,5.642;7.4461,8.2138,5.5838;7.3899,6.1416,6.8058;6.9056,8.8756,6.6854;7.6687,8.7703,4.6809;6.8584,6.8021,7.9092;7.5667,5.0731,6.8328;6.614,8.1719,7.8502;6.7121,9.941,6.6318;6.6303,6.248,8.8129;6.1939,8.6877,8.7055;8.5235,5.7581,3.9514; 0.0716181 0.0639108 0.0522092 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 52. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 4381 4339 4357 4373 4381 MxSgAt= 99 MxSgA2= 99. 1 Closed 1 1 1 -3828.50605349158 -3829.05642645488 -0.550372963302 -3828.26522280780 0.791203647075 -3828.09696336430 0.168259443504 -3829.83620440403 -1.739241039730 -3829.95230175979 -0.116097355765 -3830.03653277540 -0.084231015602 -3830.03898613170 -0.002453356305 -3830.04006026116 -0.001074129461 -3830.04022187728 -0.000161616121 -3830.04023625744 -0.000014380159 -3830.04023737368 -0.000001116243 -3830.04023740469 -0.000000031006 -3830.04023741268 -0.000000007991 -3830.04023741 14 3.652664656740e+03 -2.262893781864e+04 8.318402884793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2097375413 LenY= 2072370413 Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT708469.800S Mon Sep 30 21:10:08 2024 -31.08591 -31.07957 -10.17861 -10.17276 -10.17231 -10.17186 -10.17179 -10.17170 -10.16808 -10.16674 -10.16658 -10.16612 -10.16588 -10.16239 -10.16217 -10.16193 -10.16129 -10.16075 -10.16043 -10.15964 -10.15953 -10.15945 -10.15912 -10.15876 -10.15848 -10.15825 -10.15800 -10.15761 -10.15752 -10.15698 -10.15652 -10.15641 -10.15630 -10.15610 -10.15606 -10.15484 -10.15408 -6.52262 -6.52248 -6.23890 -4.68392 -4.68379 -4.68377 -4.68363 -4.68027 -4.68010 -4.37274 -4.37045 -4.36311 -3.89634 -2.49439 -2.48634 -2.47463 -1.57089 -1.57016 -1.56360 -1.56200 -1.56061 -0.85028 -0.82950 -0.82800 -0.82180 -0.82111 -0.77887 -0.77057 -0.74992 -0.74143 -0.74105 -0.73722 -0.73563 -0.73419 -0.73336 -0.73110 -0.72878 -0.72833 -0.68063 -0.64822 -0.62422 -0.61187 -0.60689 -0.60539 -0.60367 -0.60149 -0.59850 -0.59343 -0.59134 -0.59005 -0.58282 -0.55894 -0.55318 -0.55146 -0.54503 -0.54288 -0.53209 -0.51244 -0.50370 -0.47243 -0.47012 -0.46660 -0.46554 -0.45882 -0.44846 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10.19687 10.20159 10.20829 10.21024 10.21064 10.21407 10.21648 10.21909 10.22142 10.22395 10.22792 10.23218 10.23638 10.24209 10.24318 10.24587 10.25098 10.25224 10.25379 10.25438 10.26006 10.26129 10.26509 10.26787 10.27506 10.27616 10.27974 10.28360 10.28469 10.29034 10.29581 10.29821 10.32061 10.32513 10.33048 10.33510 10.33795 10.34009 10.34416 10.34995 10.35408 10.35902 10.36159 10.36586 10.36969 10.37517 10.38331 10.38366 10.38631 10.39050 10.39375 10.39465 10.39714 10.39770 10.40110 10.40463 10.41789 10.43521 10.48024 10.52137 10.53782 10.53875 10.54354 10.54832 10.56188 10.56491 10.60799 10.61244 10.62423 10.62704 10.62838 10.63512 10.64691 10.66470 10.67522 10.69340 10.70209 10.70369 10.70667 10.70814 10.72979 10.73279 10.73496 10.74700 10.74980 10.75694 10.81463 10.82655 10.85607 10.97219 11.58925 11.58974 11.59918 11.60612 11.60868 11.61066 11.61235 11.63486 11.65045 11.67524 11.96553 12.12056 12.20596 12.29009 12.37133 12.37323 12.38161 12.38912 12.41043 12.43421 12.44082 12.46087 12.47185 12.47953 12.48833 12.49182 12.56256 12.57220 12.59442 12.61705 12.63342 12.67235 12.68060 12.68481 12.70153 12.71594 12.74799 12.76927 12.78958 12.90131 12.95327 12.98113 13.05361 13.06186 13.07493 13.09698 13.09971 13.12462 13.13748 13.14814 13.14978 13.15935 13.16451 13.18005 13.18442 13.18855 13.19720 13.21256 13.21586 13.21964 13.22962 13.24290 13.27232 13.28461 13.28926 13.29084 13.29510 13.30879 13.31133 13.31264 13.33253 15.48672 18.61095 18.70383 18.96280 19.00425 19.07816 19.09139 20.42464 20.47368 20.48848 20.51687 20.58826 20.69228 20.70517 21.33966 21.39760 27.94831 28.42636 28.56827 28.81018 28.87013 28.99514 29.01251 29.03448 29.04605 29.06160 29.07510 29.08251 29.08392 29.09026 29.09578 29.10176 29.10647 29.12174 29.12490 29.13144 29.13483 29.15656 29.16001 29.16605 29.16868 29.17135 29.17778 29.18470 29.19163 29.19793 29.23074 29.23973 29.24883 29.26285 29.32687 40.87020 40.89508 40.90208 41.55223 71.44976 71.50178 75.16294 137.94342 147.02540 147.48852 147.62458 147.86543 147.90428 148.04820 148.08786 148.11365 148.13217 148.14226 148.15136 148.15859 148.16632 148.17034 148.17836 148.18959 148.19289 148.19811 148.20177 148.20520 148.21100 148.24684 148.26486 148.26800 148.27495 148.27915 148.28177 148.29118 148.29856 148.31032 148.35936 148.36794 148.37310 148.38592 148.40088 383.07698 383.16495 870.98000 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 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 Ni C H H C H H C H H H C C C C H C H C H H H Te 0.453345 0.045952 -0.036629 0.416291 -0.106605 -0.098950 0.012448 0.036081 -0.043372 0.053411 0.026813 -0.182904 0.040036 0.039387 -0.251679 0.025475 0.023060 -0.134669 0.018925 0.091930 -0.070575 0.022951 0.022324 -0.109467 0.022300 0.025647 -0.126308 0.024910 0.034984 -0.084753 0.024186 0.024330 -0.077219 0.023113 0.029662 -0.080268 0.020773 0.028263 0.469734 0.095154 -0.039204 0.247724 -0.077598 -0.072048 0.021090 0.052491 -0.048029 0.044229 0.028621 -0.131484 0.038743 0.039787 -0.288320 0.033615 0.030789 -0.117557 0.025562 0.053092 -0.076668 0.029874 0.024073 -0.103954 0.014987 0.030632 -0.129056 0.024883 0.031737 -0.072489 0.029413 0.015963 -0.082837 0.022171 0.030133 -0.104992 0.017183 0.041797 -0.018717 -0.114370 0.038860 0.033127 -0.108767 0.050750 0.043496 -0.129277 0.036061 0.035232 0.037777 -0.052952 -0.099385 -0.027873 -0.113621 0.071684 -0.116289 0.086496 -0.099533 0.065465 0.067959 0.067250 -0.085813 -0.00000 0.5268 -2.4555 1.0179 2.7098 -279.7217 -301.0049 -277.0289 -17.9405 6.2454 -6.1736 6.1968 -15.0864 8.8896 -17.9405 6.2454 -6.1736 -7097.1916 -2873.0519 -4147.9543 -2502.7834 -1092.4354 -1388.3484 -2351.5091 -950.5664 -1444.0585 -65.5521 -131957.6191 -30158.1692 -51080.7704 -24962.7505 -34362.9845 -24052.0008 -15414.5401 -34008.2852 -15313.7694 -28199.1530 -30822.9897 -13741.2356 -5938.9713 -11861.4634 -8197.1674 GINC-G1NODER29 G1JESUS 30-Sep-2024 0 TEXT 0 1 Version=ES64L-G16RevB.01 HF=-3830.0402374 RMSD=2.208e-08 Dipole=0.2072777,-0.9660583,0.4004741 Quadrupole=4.607185,-11.2163709,6.6091859,-13.3383245,4.6433267,-4.589925 PG=C01 [X(C35H60Ni1P2Te1)] 0 6.863056 2.211187 5.520843 0 5.04784 2.192815 5.025176 0 4.583533 1.283503 5.424492 0 6.804882 2.333343 7.399529 0 6.383636 3.329656 7.569481 0 8.232223 2.339954 7.968483 0 8.695409 1.362596 7.794284 0 8.841831 3.071491 7.43152 0 4.948027 2.17084 3.490013 0 5.512289 3.025275 3.09843 0 5.42586 1.276031 3.085456 0 5.92661 1.321946 8.146726 0 4.903291 1.340441 7.764655 0 6.306258 0.30841 7.980857 0 7.374189 0.414313 5.207466 0 7.065043 -0.235017 6.029272 0 6.814922 0.091606 4.327857 0 4.314759 3.422016 5.586342 0 4.326595 3.413169 6.67835 0 4.853966 4.324382 5.275739 0 5.92187 1.608673 9.655349 0 5.442049 2.578658 9.831961 0 5.316627 0.860618 10.176204 0 3.497473 2.246385 3.002626 0 3.476208 2.261647 1.908771 0 2.962069 1.341395 3.314423 0 8.232253 2.627398 9.473129 0 9.254353 2.593893 9.861613 0 7.866341 3.646797 9.642795 0 2.864245 3.500826 5.09537 0 2.299585 2.652271 5.500257 0 2.39229 4.406594 5.487458 0 7.34193 1.636358 10.229819 0 7.315047 1.885031 11.294777 0 7.778601 0.633251 10.153131 0 2.78216 3.475949 3.567393 0 1.738047 3.493783 3.241544 0 3.253733 4.381204 3.167289 0 9.560928 1.727994 3.927956 0 11.377453 1.725652 4.430666 0 11.730533 0.689299 4.483358 0 9.579925 1.070129 2.164296 0 10.090885 1.866259 1.611501 0 8.146438 0.990791 1.61557 0 7.58611 0.231497 2.17211 0 7.635944 1.942573 1.782946 0 11.494026 2.369172 5.824451 0 11.00777 3.350508 5.786549 0 10.942489 1.78392 6.56335 0 10.329527 -0.245626 1.918789 0 11.358467 -0.18052 2.280392 0 9.849663 -1.052663 2.482064 0 8.882948 0.280908 4.94644 0 9.111868 -0.678139 4.477076 0 9.425628 0.301668 5.893078 0 12.229675 2.496081 3.410072 0 12.216979 1.991719 2.441702 0 11.778871 3.482287 3.25281 0 10.324267 -0.615274 0.428741 0 10.894701 0.137248 -0.128424 0 10.83637 -1.570692 0.27913 0 12.947775 2.534769 6.27726 0 12.975013 3.031635 7.251759 0 13.402357 1.546435 6.416001 0 8.137115 0.621274 0.128506 0 7.106849 0.536832 -0.229888 0 8.603104 1.431844 -0.443813 0 13.681394 2.668873 3.87243 0 14.166581 1.686246 3.913025 0 14.233608 3.259333 3.135047 0 8.898861 -0.682938 -0.128708 0 8.920635 -0.906571 -1.199301 0 8.365026 -1.510852 0.353632 0 13.7632 3.32559 5.252079 0 14.805618 3.407648 5.573426 0 13.369989 4.347159 5.190878 0 8.304202 3.398262 4.441194 0 10.56941 6.224831 4.596 0 10.654722 5.823013 5.605196 0 11.189789 5.620272 3.935007 0 10.954574 7.693604 4.542245 0 10.283694 8.275341 5.179917 0 10.826016 8.072352 3.523747 0 12.400852 7.914198 4.99409 0 13.103656 7.374881 4.35298 0 12.666942 8.974223 4.962133 0 12.551616 7.564347 6.019051 0 7.693087 6.843453 5.642002 0 7.446061 8.213768 5.583793 0 7.389887 6.141625 6.805755 0 6.905563 8.875627 6.685394 0 7.668677 8.770294 4.680865 0 6.858355 6.802074 7.909205 0 7.566661 5.07311 6.832825 0 6.614039 8.171889 7.850163 0 6.712116 9.940959 6.631829 0 6.630336 6.24802 8.812893 0 6.193928 8.687743 8.705517 0 8.523538 5.758103 3.95136