Gaussian 16 GINC-C11-13 JEK003 Step 1 - PBEPBE-GD3MBJ modQZ ES64L-G16RevC.01 21-Feb-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 0 598.3352 AuxInfo=1/0/N:6;7;8;11;12;16;20;24;25;26;28;30;32;33;36;38;42;44;45;47;48;50;52;53;55;59;64;68;69;70;71;72;73;2;3;5;4;1;9;10;13;14;15;17;18;19;21;22;23;27;29;31;34;35;37;39;40;41;43;46;49;51;54;56;57;58;60;61;62;63;65;66;67;74;75;76;77;78;79/rA:79nRuCl0Cl0O0N0C0C0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0H0C0H0C0H0C0C0H0H0C0H0C0H0H0H0C0H0C0C0H0C0C0H0C0H0C0C0H0C0H0H0H0C0H0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4572,.9176,-.013;-2.2185,-.5832,.3381;.7136,2.5885,-1.1653;-2.1574,2.5071,.048;1.1112,-1.3671,-.8475;.9704,-.3471,.0433;2.1865,-.3864,.9962;3.1821,-1.2992,.2243;3.8647,-1.8454,.9018;3.7964,-.6611,-.4435;2.3286,-2.2467,-.6312;2.8248,1.0106,1.1542;2.9101,1.5041,.1676;3.8388,.9135,1.5913;2.2283,1.6754,1.8026;2.9956,-2.6178,-1.9554;2.2977,-3.17,-2.616;3.8623,-3.2767,-1.7507;3.3635,-1.729,-2.4972;1.9934,-3.5356,.1396;1.4484,-3.3292,1.0782;2.9433,-4.042,.4046;1.4036,-4.2382,-.4749;.2328,-1.4546,-1.9985;.4728,-.5806,-3.0974;-.4776,-.5428,-4.1368;-.3174,.154,-4.9728;-1.6046,-1.3683,-4.1242;-2.3425,-1.3113,-4.9378;-1.7824,-2.2725,-3.0739;-2.663,-2.9319,-3.0602;-.8781,-2.3379,-1.9982;1.7115,.2769,-3.2499;2.3358,.2164,-2.3399;1.3998,1.3383,-3.3041;-1.1534,-3.3553,-.9148;-2.1952,-3.2121,-.5656;-.9758,-4.7988,-1.4102;.0441,-4.9781,-1.8091;-1.685,-5.0339,-2.2295;-1.1546,-5.523,-.5899;-.3436,1.5181,1.7219;.3625,1.114,2.4743;-1.2732,2.5143,2.2046;-1.2775,2.9743,3.5426;-.5313,2.5623,4.2382;-2.2103,3.9231,3.9717;-3.1579,4.4234,3.0623;-3.8969,5.1671,3.3939;-3.1837,3.9904,1.7255;-3.9347,4.3926,1.0349;-2.2435,3.0414,1.3033;-2.9947,3.004,-1.0538;-4.0307,3.0666,-.6552;-2.9267,1.9443,-2.1419;-1.8925,1.8571,-2.5322;-3.5896,2.2393,-2.9789;-3.2421,.9567,-1.7571;-2.4881,4.3668,-1.5103;-3.1269,4.7424,-2.3347;-1.4454,4.2703,-1.8696;-2.5066,5.1126,-.6927;-.5195,-3.1565,-.0343;2.5357,-.0772,-4.4976;2.8659,-1.1355,-4.4933;3.4376,.5646,-4.5603;1.9531,.0769,-5.4278;1.82,-.9924,2.3595;1.2278,-2.138,4.8852;.5359,-1.5038,2.6371;2.8002,-1.066,3.3707;2.5099,-1.6324,4.6198;.2442,-2.0695,3.8882;-.2574,-1.4401,1.877;3.811,-.6749,3.1816;3.2924,-1.6773,5.3917;-.768,-2.4548,4.0795;.9979,-2.5807,5.8653;-2.2057,4.2741,5.0129; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/jek003/7675438/Gau-28137.inp" -scrdir="/cluster/work/users/jek003/7675438/" MEM=171000MB NPROCSHARED=40 CHK=CAAC2_A_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 79 102 35 35 16 14 12 12 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 1 12 1 12 1 1 1 12 1 12 12 1 12 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 101.9037000 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 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 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 3 3 0 2 0 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 1 0 0 1 1 0 1 0 1 1 1 0 1 0 0 1 0 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 221.7600000 14.2400000 14.2400000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 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 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 13 1.000 8.3490000000e+05 1.2500000000e+05 2.8430000000e+04 8.0330000000e+03 2.6080000000e+03 9.3390000000e+02 3.6000000000e+02 1.4700000000e+02 6.2880000000e+01 2.7600000000e+01 1.1080000000e+01 5.0750000000e+00 2.2780000000e+00 2.3168800000e-05 1.8015400000e-04 9.4778200000e-04 4.0013900000e-03 1.4462900000e-02 4.5658600000e-02 1.2324800000e-01 2.6436900000e-01 3.8298900000e-01 2.7093400000e-01 4.7140400000e-02 -3.7176600000e-03 2.1915800000e-03 S 13 1.000 8.3490000000e+05 1.2500000000e+05 2.8430000000e+04 8.0330000000e+03 2.6080000000e+03 9.3390000000e+02 3.6000000000e+02 1.4700000000e+02 6.2880000000e+01 2.7600000000e+01 1.1080000000e+01 5.0750000000e+00 2.2780000000e+00 -6.4964900000e-06 -5.0489500000e-05 -2.6611300000e-04 -1.1249900000e-03 -4.1049700000e-03 -1.3198700000e-02 -3.7534200000e-02 -8.9723300000e-02 -1.6767100000e-01 -1.7476300000e-01 1.1490900000e-01 5.6361800000e-01 4.4160600000e-01 S 13 1.000 8.3490000000e+05 1.2500000000e+05 2.8430000000e+04 8.0330000000e+03 2.6080000000e+03 9.3390000000e+02 3.6000000000e+02 1.4700000000e+02 6.2880000000e+01 2.7600000000e+01 1.1080000000e+01 5.0750000000e+00 2.2780000000e+00 1.9664500000e-06 1.5262000000e-05 8.0608600000e-05 3.3996000000e-04 1.2455100000e-03 3.9961200000e-03 1.1475100000e-02 2.7550400000e-02 5.3291700000e-02 5.7124600000e-02 -3.9520100000e-02 -2.6434300000e-01 -3.4929100000e-01 S 1 1.000 7.7750000000e-01 1.0000000000e+00 S 1 1.000 3.5270000000e-01 1.0000000000e+00 S 1 1.000 1.4310000000e-01 1.0000000000e+00 S 1 1.000 5.1900000000e-02 1.0000000000e+00 P 8 1.000 1.7030000000e+03 4.0360000000e+02 1.3030000000e+02 4.9050000000e+01 2.0260000000e+01 8.7870000000e+00 3.9190000000e+00 1.7650000000e+00 4.7403900000e-04 4.0641200000e-03 2.1335500000e-02 7.9461100000e-02 2.0892700000e-01 3.6494500000e-01 3.7172500000e-01 1.4629200000e-01 P 8 1.000 1.7030000000e+03 4.0360000000e+02 1.3030000000e+02 4.9050000000e+01 2.0260000000e+01 8.7870000000e+00 3.9190000000e+00 1.7650000000e+00 -1.2826600000e-04 -1.0935600000e-03 -5.8342900000e-03 -2.1925800000e-02 -6.0138500000e-02 -1.0692900000e-01 -1.2245400000e-01 3.8361900000e-02 P 1 1.000 7.2070000000e-01 1.0000000000e+00 P 1 1.000 2.8390000000e-01 1.0000000000e+00 P 1 1.000 1.0600000000e-01 1.0000000000e+00 P 1 1.000 3.7600000000e-02 1.0000000000e+00 D 1 1.000 2.5400000000e-01 1.0000000000e+00 D 1 1.000 6.2800000000e-01 1.0000000000e+00 D 1 1.000 1.5510000000e+00 1.0000000000e+00 D 1 1.000 9.5200000000e-02 1.0000000000e+00 F 1 1.000 4.2300000000e-01 1.0000000000e+00 F 1 1.000 1.0890000000e+00 1.0000000000e+00 F 1 1.000 2.1700000000e-01 1.0000000000e+00 G 1 1.000 8.2700000000e-01 1.0000000000e+00 G 1 1.000 3.7800000000e-01 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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 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 74 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 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 75 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 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 76 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 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 77 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 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 78 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 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 79 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 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 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 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 6 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 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 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 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 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 1 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 6 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 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 204 1975 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 79 79 79 1.00e+00 60 T Grimme-D3(BJ) -0.1888032874 0.1116460 0.0907587 0.0672458 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= 4087 4047 4053 4073 4087 MxSgAt= 79 MxSgA2= 79. 1 Closed 1 1 1 -2425.58766009066 -2425.73621710018 -0.148557009525 -2425.89317037412 -0.156953273936 -2425.89417002750 -0.000999653385 -2425.89442677710 -0.000256749593 -2425.89449536521 -0.000068588115 -2425.89451456931 -0.000019204101 -2425.89452309904 -0.000008529722 -2425.89452580999 -0.000002710959 -2425.89452687331 -0.000001063314 -2425.89452733154 -0.000000458234 -2425.89452733 11 2.354573136305e+03 -1.665962724239e+04 6.381222533416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22375995980 LenY= 22357432808 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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