Gaussian 16 GINC-C10-53 JEK003 Step 1 - PBEPBE-GD3MBJ modQZ ES64L-G16RevC.01 6-Mar-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE GenECP SP #P # PBEPBE/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCF=(VSHIFT=500,NOSYM,NOVARACC,MAXCYCLE=200,CONVER=5) # SP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555.2487609999998 AuxInfo=1/0/N:3;5;6;8;10;12;14;15;17;21;28;30;33;36;38;40;43;46;49;52;55;58;61;64;67;70;73;76;25;26;2;27;1;4;7;9;11;13;16;18;19;20;22;23;24;29;31;32;34;35;37;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63;65;66;68;69;71;72;74;75;77;78/rA:78nRuO0C0H0C0C0H0C0H0C0H0C0H0C0C0H0C0H0H0H0C0H0H0H0Cl0Cl0P0C0H0C0H0H0C0H0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7841,.3396,-2.0751;1.4308,.236,-2.4768;-.5943,-1.4444,-2.4528;-1.4685,-2.1131,-2.6135;.7286,-1.9875,-2.7189;.9961,-3.3583,-2.9345;.1518,-4.0635,-2.9313;2.306,-3.808,-3.1366;2.5061,-4.8766,-3.2969;3.364,-2.8847,-3.1374;4.3961,-3.2288,-3.2952;3.1283,-1.5125,-2.9369;3.9693,-.8115,-2.9363;1.815,-1.0723,-2.734;2.1845,1.4035,-3.0217;1.4175,2.1907,-2.8984;3.3943,1.73,-2.1548;3.1272,1.7173,-1.08;3.7371,2.7549,-2.4025;4.2519,1.0479,-2.3117;2.4543,1.2452,-4.5075;2.8628,2.2017,-4.8913;1.5037,1.0437,-5.0359;3.1846,.4455,-4.7356;-.9926,1.9111,-3.7958;-3.1,.272,-1.8211;-.5337,.16,.2002;-1.8462,-.7773,1.1443;-2.7452,-.1769,.8813;1.7441,.2008,2.0418;1.6707,1.3067,2.0427;1.1459,-.1591,2.9062;3.2146,-.2111,2.2253;3.8186,.2485,1.4097;3.6058,.2042,3.1775;-.6844,1.9294,.8288;-.3208,1.9136,1.8804;1.1863,-.3908,.7346;1.8075,0,-.1005;3.3935,-1.7339,2.1858;2.8782,-2.1831,3.0651;4.467,-1.9986,2.2829;1.3333,-1.9232,.73;.7419,-2.3485,1.5698;.9216,-2.351,-.2034;2.8039,-2.3276,.901;2.8933,-3.4337,.9027;3.3804,-1.9686,.0194;-2.1184,-2.1906,.6046;-2.285,-2.1328,-.4874;-1.242,-2.8495,.7788;-2.9019,-1.3846,3.3558;-2.7537,-1.4027,4.4559;-3.7815,-.7297,3.1646;-1.6691,-.7722,2.6713;-.7698,-1.3664,2.9451;-1.4966,.2571,3.049;-2.1295,2.4572,.8246;-2.5521,2.3725,-.1992;-2.772,1.831,1.4757;-3.3506,-2.7886,1.2984;-4.2439,-2.1871,1.0179;-3.533,-3.8169,.9227;-3.1954,-2.7932,2.8245;-4.106,-3.2046,3.3078;-2.3566,-3.4704,3.1059;.2358,2.8471,.0002;-.0876,2.8081,-1.0663;1.2812,2.4753,.0242;.1729,4.3003,.4881;.5767,4.3581,1.5249;.8287,4.9361,-.1426;-1.2685,4.8214,.471;-1.634,4.8428,-.5797;-1.3087,5.8654,.8452;-2.1824,3.9155,1.3039;-3.2302,4.2783,1.2654;-1.8702,3.9652,2.3725; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/jek003/7768976/Gau-38647.inp" -scrdir="/cluster/work/users/jek003/7768976/" MEM=171000MB NPROCSHARED=40 CHK=RuCl2triCyclohexylphosphene_F_SPQZ #P # PBEPBE/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTR 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,16=1,17=8,25=1,30=1,74=1009,75=-5,116=-2,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,6=5,7=200,10=500,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 1 - PBEPBE-GD3MBJ modQZ 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 78 102 16 12 1 12 12 1 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 35 35 31 12 1 12 1 1 12 1 1 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 1 1 12 1 1 101.9037000 15.9949146 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 1 0 0 1 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 3 3 1 0 1 0 1 1 0 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 1 1 0 1 1 221.7600000 5.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 12.9400000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) 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. (5D, 7F) 1 S 14 1.000 7.2698900000e+03 1.0878400000e+03 2.4178700000e+02 3.5452500000e+01 2.2141500000e+01 1.3829200000e+01 5.1321300000e+00 3.1705900000e+00 1.4948700000e+00 8.0053000000e-01 4.1163800000e-01 1.4241700000e-01 6.3563000000e-02 2.8296000000e-02 1.1000000000e-05 7.8000000000e-05 3.1100000000e-04 8.7340000000e-03 -6.3604000000e-02 1.8571500000e-01 -4.5449000000e-01 -2.5634200000e-01 5.3304500000e-01 6.3997200000e-01 2.1527300000e-01 1.1261000000e-02 -9.5000000000e-05 1.1070000000e-03 S 14 1.000 7.2698900000e+03 1.0878400000e+03 2.4178700000e+02 3.5452500000e+01 2.2141500000e+01 1.3829200000e+01 5.1321300000e+00 3.1705900000e+00 1.4948700000e+00 8.0053000000e-01 4.1163800000e-01 1.4241700000e-01 6.3563000000e-02 2.8296000000e-02 -4.0000000000e-06 -2.5000000000e-05 -1.0600000000e-04 -2.4970000000e-03 1.8842000000e-02 -5.7581000000e-02 1.6045800000e-01 6.9126000000e-02 -2.0397900000e-01 -3.2049800000e-01 -1.7465600000e-01 3.3269600000e-01 6.3032100000e-01 2.4640700000e-01 S 14 1.000 7.2698900000e+03 1.0878400000e+03 2.4178700000e+02 3.5452500000e+01 2.2141500000e+01 1.3829200000e+01 5.1321300000e+00 3.1705900000e+00 1.4948700000e+00 8.0053000000e-01 4.1163800000e-01 1.4241700000e-01 6.3563000000e-02 2.8296000000e-02 -7.0000000000e-06 -6.5000000000e-05 -1.7400000000e-04 -8.3680000000e-03 5.1785000000e-02 -1.4177100000e-01 4.1442700000e-01 7.8473000000e-02 -4.4468800000e-01 -1.4550350000e+00 1.2722320000e+00 1.4072450000e+00 -9.9964400000e-01 -4.6140700000e-01 S 14 1.000 7.2698900000e+03 1.0878400000e+03 2.4178700000e+02 3.5452500000e+01 2.2141500000e+01 1.3829200000e+01 5.1321300000e+00 3.1705900000e+00 1.4948700000e+00 8.0053000000e-01 4.1163800000e-01 1.4241700000e-01 6.3563000000e-02 2.8296000000e-02 -1.2000000000e-05 -8.4000000000e-05 -3.6200000000e-04 -7.6580000000e-03 5.8439000000e-02 -1.8623700000e-01 5.7496600000e-01 4.0155200000e-01 -2.1997860000e+00 -4.3552200000e-01 3.4276070000e+00 -2.4454790000e+00 -1.4994300000e-01 1.0823060000e+00 S 14 1.000 7.2698900000e+03 1.0878400000e+03 2.4178700000e+02 3.5452500000e+01 2.2141500000e+01 1.3829200000e+01 5.1321300000e+00 3.1705900000e+00 1.4948700000e+00 8.0053000000e-01 4.1163800000e-01 1.4241700000e-01 6.3563000000e-02 2.8296000000e-02 -1.6000000000e-05 -1.8100000000e-04 -3.3200000000e-04 -2.5429000000e-02 1.4439700000e-01 -3.8364400000e-01 1.3902860000e+00 1.2715400000e-01 -6.8551520000e+00 9.6961050000e+00 -4.7399940000e+00 -9.2146600000e-01 3.0543570000e+00 -1.8558670000e+00 S 1 1.000 2.8296000000e-02 1.0000000000e+00 P 11 1.000 1.7430700000e+02 1.1504000000e+01 7.1917600000e+00 3.5749800000e+00 2.1307800000e+00 1.0892200000e+00 5.5863700000e-01 2.7047700000e-01 1.2389600000e-01 5.5823000000e-02 2.4842000000e-02 1.0300000000e-04 5.3994000000e-02 -1.6101200000e-01 -1.2903800000e-01 3.1476300000e-01 5.0414100000e-01 3.2527100000e-01 7.8702000000e-02 3.7630000000e-03 1.2860000000e-03 -2.1500000000e-04 P 11 1.000 1.7430700000e+02 1.1504000000e+01 7.1917600000e+00 3.5749800000e+00 2.1307800000e+00 1.0892200000e+00 5.5863700000e-01 2.7047700000e-01 1.2389600000e-01 5.5823000000e-02 2.4842000000e-02 -3.3000000000e-05 -1.5713000000e-02 4.8772000000e-02 3.5193000000e-02 -1.0322300000e-01 -1.8111500000e-01 -1.2438800000e-01 1.1202800000e-01 4.2251100000e-01 4.7723100000e-01 1.5682000000e-01 P 11 1.000 1.7430700000e+02 1.1504000000e+01 7.1917600000e+00 3.5749800000e+00 2.1307800000e+00 1.0892200000e+00 5.5863700000e-01 2.7047700000e-01 1.2389600000e-01 5.5823000000e-02 2.4842000000e-02 -6.1000000000e-05 -2.8785000000e-02 8.9305000000e-02 7.0717000000e-02 -2.0474700000e-01 -3.7151100000e-01 -1.4363500000e-01 4.6222100000e-01 5.8558100000e-01 1.5074900000e-01 4.5640000000e-03 P 11 1.000 1.7430700000e+02 1.1504000000e+01 7.1917600000e+00 3.5749800000e+00 2.1307800000e+00 1.0892200000e+00 5.5863700000e-01 2.7047700000e-01 1.2389600000e-01 5.5823000000e-02 2.4842000000e-02 1.1200000000e-04 4.9262000000e-02 -1.5382000000e-01 -1.7315200000e-01 5.3097500000e-01 8.1762600000e-01 -7.8673200000e-01 -1.0474860000e+00 7.5490800000e-01 4.6325100000e-01 5.5220000000e-03 P 11 1.000 1.7430700000e+02 1.1504000000e+01 7.1917600000e+00 3.5749800000e+00 2.1307800000e+00 1.0892200000e+00 5.5863700000e-01 2.7047700000e-01 1.2389600000e-01 5.5823000000e-02 2.4842000000e-02 -2.5000000000e-04 -6.2992000000e-02 1.9162100000e-01 6.5282900000e-01 -2.1533740000e+00 4.0944200000e-01 2.4570950000e+00 -2.2868480000e+00 7.7769000000e-02 7.6560400000e-01 -2.2730000000e-03 P 1 1.000 2.4842000000e-02 1.0000000000e+00 D 10 1.000 7.5375100000e+01 1.9890100000e+01 7.8792400000e+00 2.9083400000e+00 1.6388300000e+00 8.7573000000e-01 4.5048300000e-01 2.2277000000e-01 1.0534200000e-01 4.6455000000e-02 1.8000000000e-04 2.0840000000e-03 -1.8671000000e-02 7.8054000000e-02 2.2632800000e-01 3.1710000000e-01 3.0503600000e-01 2.1515000000e-01 9.9758000000e-02 1.9451000000e-02 D 10 1.000 7.5375100000e+01 1.9890100000e+01 7.8792400000e+00 2.9083400000e+00 1.6388300000e+00 8.7573000000e-01 4.5048300000e-01 2.2277000000e-01 1.0534200000e-01 4.6455000000e-02 -2.0300000000e-04 -2.0860000000e-03 1.9428000000e-02 -8.7106000000e-02 -2.8641300000e-01 -3.3190800000e-01 -2.1210000000e-03 4.0235500000e-01 4.5433200000e-01 1.6126800000e-01 D 10 1.000 7.5375100000e+01 1.9890100000e+01 7.8792400000e+00 2.9083400000e+00 1.6388300000e+00 8.7573000000e-01 4.5048300000e-01 2.2277000000e-01 1.0534200000e-01 4.6455000000e-02 -3.5500000000e-04 -3.1930000000e-03 3.1956000000e-02 -1.8559900000e-01 -5.8318500000e-01 -7.2766000000e-02 7.9870700000e-01 3.0163600000e-01 -5.4096800000e-01 -3.5606000000e-01 D 10 1.000 7.5375100000e+01 1.9890100000e+01 7.8792400000e+00 2.9083400000e+00 1.6388300000e+00 8.7573000000e-01 4.5048300000e-01 2.2277000000e-01 1.0534200000e-01 4.6455000000e-02 -1.8200000000e-04 -7.2830000000e-03 6.1663000000e-02 -4.4416800000e-01 -7.9983900000e-01 1.3061620000e+00 3.4708800000e-01 -1.2223020000e+00 1.7440000000e-01 6.2628100000e-01 D 1 1.000 4.6455000000e-02 1.0000000000e+00 F 1 1.000 2.8980000000e+00 1.0000000000e+00 F 1 1.000 9.5880000000e-01 1.0000000000e+00 F 1 1.000 3.1720000000e-01 1.0000000000e+00 G 1 1.000 1.7100000000e+00 1.0000000000e+00 G 1 1.000 5.7780000000e-01 1.0000000000e+00 H 1 1.000 1.1646000000e+00 1.0000000000e+00 2 S 9 1.000 6.1420000000e+04 9.1990000000e+03 2.0910000000e+03 5.9090000000e+02 1.9230000000e+02 6.9320000000e+01 2.6970000000e+01 1.1100000000e+01 4.6820000000e+00 9.0000000000e-05 6.9800000000e-04 3.6640000000e-03 1.5218000000e-02 5.2423000000e-02 1.4592100000e-01 3.0525800000e-01 3.9850800000e-01 2.1698000000e-01 S 9 1.000 6.1420000000e+04 9.1990000000e+03 2.0910000000e+03 5.9090000000e+02 1.9230000000e+02 6.9320000000e+01 2.6970000000e+01 1.1100000000e+01 4.6820000000e+00 -2.0000000000e-05 -1.5900000000e-04 -8.2900000000e-04 -3.5080000000e-03 -1.2156000000e-02 -3.6261000000e-02 -8.2992000000e-02 -1.5209000000e-01 -1.1533100000e-01 S 1 1.000 1.4280000000e+00 1.0000000000e+00 S 1 1.000 5.5470000000e-01 1.0000000000e+00 S 1 1.000 2.0670000000e-01 1.0000000000e+00 S 1 1.000 6.9590000000e-02 1.0000000000e+00 P 3 1.000 6.3420000000e+01 1.4660000000e+01 4.4590000000e+00 6.0440000000e-03 4.1799000000e-02 1.6114300000e-01 P 1 1.000 1.5310000000e+00 1.0000000000e+00 P 1 1.000 5.3020000000e-01 1.0000000000e+00 P 1 1.000 1.7500000000e-01 1.0000000000e+00 P 1 1.000 5.3480000000e-02 1.0000000000e+00 D 1 1.000 3.7750000000e+00 1.0000000000e+00 D 1 1.000 1.3000000000e+00 1.0000000000e+00 D 1 1.000 4.4400000000e-01 1.0000000000e+00 D 1 1.000 1.5400000000e-01 1.0000000000e+00 F 1 1.000 2.6660000000e+00 1.0000000000e+00 F 1 1.000 8.5900000000e-01 1.0000000000e+00 F 1 1.000 3.2400000000e-01 1.0000000000e+00 G 1 1.000 1.8460000000e+00 1.0000000000e+00 G 1 1.000 7.1400000000e-01 1.0000000000e+00 3 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 9.1000000000e-05 7.0400000000e-04 3.6930000000e-03 1.5360000000e-02 5.2929000000e-02 1.4704300000e-01 3.0563100000e-01 3.9934500000e-01 2.1705100000e-01 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 -1.9000000000e-05 -1.5100000000e-04 -7.8500000000e-04 -3.3240000000e-03 -1.1512000000e-02 -3.4160000000e-02 -7.7173000000e-02 -1.4149300000e-01 -1.1801900000e-01 S 1 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 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1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.5005900 5.0685750 209.78649300 30.21430700 0.00000000 0.00000000 P - G 2 2 2 2 10.5326340 10.1920100 4.7348920 4.5090650 48.75124400 97.49652900 7.86018800 15.32975100 0.00000000 0.00000000 0.00000000 0.00000000 D - G 2 2 2 2 8.8779770 8.7661220 3.1701960 3.2288510 26.96750600 40.43230300 3.34075800 5.25635200 0.00000000 0.00000000 0.00000000 0.00000000 F - G 2 2 7.8202490 7.8396470 -8.84752500 -11.83551800 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 17 No pseudopotential on this center. 26 17 No pseudopotential on this center. 27 15 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 6 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 200 1892 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 78 78 78 1.00e+00 60 T Grimme-D3(BJ) -0.1820926711 0.1161203 0.1008206 0.0859096 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 3817 3817 3817 3817 3817 MxSgAt= 78 MxSgA2= 78. 1 Closed 1 1 1 -2524.16014663618 -2524.22883215126 -0.068685515081 -2524.44359143004 -0.214759278775 -2524.44460122115 -0.001009791111 -2524.44489520649 -0.000293985338 -2524.44497057820 -0.000075371711 -2524.44499569691 -0.000025118714 -2524.44500459526 -0.000008898342 -2524.44500866222 -0.000004066960 -2524.44501041210 -0.000001749881 -2524.44501122000 -0.000000807901 -2524.44501161364 -0.000000393646 -2524.44501161 12 2.453154213388e+03 -1.583252933265e+04 5.892879874743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22379470224 LenY= 22362639718 Requested convergence on RMS density matrix=1.00D-05 within 200 cycles. Requested convergence on MAX density matrix=1.00D-03. Requested convergence on energy=1.00D-03. Virtual orbitals will be shifted by 0.500 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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