Gaussian 16 GINC-C5-20 MARCOF SP+PCM(CHCl3) ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE GenECP SP #P # PBEPBE/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # GFINPUT# EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCRF=(PCM,SOLVENT=CHLOROFORM,READ) # SCF=(VSHIFT=300,NOVARACC,MAXCYCLE=180,CONVER=5) # INT=(ULTRAFINE) # 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 0 488.2461999999997 AuxInfo=1/1/N:51,59,31,11,55,15,19,27,25,28,7,5,33,24,30,23,6,10,4;39,42,43,41,40,38;35;2;3;1/E:(1,2)(4,5)(6,7);(2,3)(4,5);;;;/CRV:8.3,9.3,10.3,12.2,14.3,15.3,16.3;1.3,2.3,3.3,4.3,5.3,6-1;1.2;;;/rA:63RuClClNC3CCHHCCHHHCHHHCHHHC3C3C3HC3C3HC3CHCHC3HHNC3C3C3C3C3HHHHHHHCHHHCHHHCHHHH/rB:s1;s1;;s1s4;s5;s6;s7;s7;s4s7;s6;s11;s11;s11;s10;s15;s15;s15;s10;s19;s19;s19;s4;s23;s24;s25;s25;s27;s28;s23s28;s24;s31;s30;s33;s1;s35;s35;s1;;s38;s38;s39s41;s39s40;s40;s41;s42;s43;s39;s31;s27;s33;s51;s51;s51;s6;s55;s55;s55;s33;s59;s59;s59;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/marcof/2457599/C2_CH2_py_prime/Gau-67194.inp" -scrdir="/cluster/work/users/marcof/2457599/C2_CH2_py_prime/" MEM=94000MB NPROCSHARED=20 LINDAWORKERS=c5-20-ib:2 CHK=C2_CH2_py_prime #P # PBEPBE/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # GFINPUT 1/29=2,38=1,40=2,172=1/1 2/12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,70=2203,72=7,74=1009,75=-5,116=-2,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1/1 5/5=2,6=5,7=180,10=300,38=6,53=7/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 SP+PCM(CHCl3) 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 63 102 35 35 14 12 12 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 12 12 1 12 12 1 12 1 12 1 1 14 12 12 12 12 12 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 101.9037000 34.9688527 34.9688527 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 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 3 3 2 0 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 0 1 0 0 1 0 1 0 1 1 2 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 221.7600000 14.2400000 14.2400000 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 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 326028 NPrTT= 1006693 LenC2= 259689 LenP2D= 549279. LDataN: DoStor=T MaxTD1=10 Len= 848 NBasis= 2767 RedAO= T EigKep= 1.05D-06 NBF= 2767 NBsUse= 2767 1.00D-06 EigRej= -1.00D+00 NBFU= 2767 (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 1.0000000000e+00 3 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 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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 60 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 61 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 62 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 63 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 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 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 6 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 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 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 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 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 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. 0.10000e-02 0.10000e-05 F 177 1594 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 63 63 63 1.00e+00 60 T Grimme-D3(BJ) -0.1509155117 PCM UAHF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.1870049 0.1392465 0.1166509 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= 3344 3324 3337 3337 3344 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -2058.24828563779 -2058.38092832816 -0.132642690373 -2058.51939041902 -0.138462090860 -2058.52129595583 -0.001905536808 -2058.52204222119 -0.000746265354 -2058.52220828901 -0.000166067821 -2058.52225682132 -0.000048532317 -2058.52225682 7 1.989910345576e+03 -1.246499383413e+04 4.588892725037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12320768000 LenX= 12297107503 LenY= 12285318581 Requested convergence on RMS density matrix=1.00D-05 within 180 cycles. Requested convergence on MAX density matrix=1.00D-03. Requested convergence on energy=1.00D-03. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT124.900S 2021-03-12T12:24:43.000+01:00 0 -2058.5222568 4.73E-6 -2.78722,3.9682009,-1.180981,-12.5704109,10.6495742,-21.1566028 C01 [X(C24H34Cl2N2Ru1)] -2.142265 -0.7914255 0.4328521 488.2461999999997 AuxInfo=1/1/N:51,59,31,11,55,15,19,27,25,28,7,5,33,24,30,23,6,10,4;39,42,43,41,40,38;35;2;3;1/E:(1,2)(4,5)(6,7);(2,3)(4,5);;;;/CRV:8.3,9.3,10.3,12.2,14.3,15.3,16.3;1.3,2.3,3.3,4.3,5.3,6-1;1.2;;;/rA:63RuClClNC3CCHHCCHHHCHHHCHHHC3C3C3HC3C3HC3CHCHC3HHNC3C3C3C3C3HHHHHHHCHHHCHHHCHHHH/rB:s1;s1;;s1s4;s5;s6;s7;s7;s4s7;s6;s11;s11;s11;s10;s15;s15;s15;s10;s19;s19;s19;s4;s23;s24;s25;s25;s27;s28;s23s28;s24;s31;s30;s33;s1;s35;s35;s1;;s38;s38;s39s41;s39s40;s40;s41;s42;s43;s39;s31;s27;s33;s51;s51;s51;s6;s55;s55;s55;s33;s59;s59;s59;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;