Gaussian 16 GINC-C2-12 GIOCCHI SP+PCM(CHCl3) ES64L-G16RevC.01 28-Jan-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924.4576000000013 AuxInfo=1/1/N:53,46,59,79,83,75,88,91,92,90,89,47,54,39,3,52,44,45,87,43,42,37,38;27,20,33,67,71,98,103,106,107,105,104,21,28,15,8,26,18,19,102,14,13,12,11;7;9;4;5;6;10;1;2/E:2*(2,3)(4,5)(8,9)(10,11)(12,13)(17,18);;;;;;;;/CRV:2*7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.3,17.3,18.3,19.3,20.3;2*1.2;;;;;;/rA:112RuRuC3ClClClC3C3C3ClNCCC3CHHC3C3CC3HHHHC3CC3HHHHCHHHCNCHHCC3C3C3CC3HHHHC3CC3HHHHCHHHHHHHCHHHCHHHCHHHCHHHCHHHC3C3C3C3C3C3HHHHHCHHHC3C3C3C3C3C3HHHHH/rB:;s1;s2;s1;s1;s1;s2;s2;s2;s8;s8;s11;s11;s12s13;s15;s15;s14;s14;s18;s18;s20;s20;s20;s21;s21;s26;s19s26;s27;s27;s27;s28;s19;s33;s33;s33;s3;s3;s37;s39;s39;s38s39;s38;s43;s43;s44;s44;s46;s46;s46;s47;s47;s52;s45s52;s53;s53;s53;s54;s45;s59;s59;s59;s9;s9;s7;s7;s13;s67;s67;s67;s13;s71;s71;s71;s37;s75;s75;s75;s42;s79;s79;s79;s42;s83;s83;s83;s37;;s87;s87;s88s90;s88s89;s89;s90;s91;s92;s88;s12;s98;s98;s98;s12;;s102;s102;s103s105;s103s104;s104;s105;s106;s107;s103;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/giocchi/1948672/C4_dimer_M3_SR_rot4/Gau-17122.inp" -scrdir="/cluster/work/users/giocchi/1948672/C4_dimer_M3_SR_rot4/" MEM=94000MB NPROCSHARED=20 LINDAWORKERS=c2-12-ib:2 CHK=C4_dimer_M3_SR_rot4 #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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 102 102 12 35 35 35 12 12 12 35 14 12 12 12 12 1 1 12 12 12 12 1 1 1 1 12 12 12 1 1 1 1 12 1 1 1 12 14 12 1 1 12 12 12 12 12 12 1 1 1 1 12 12 12 1 1 1 1 12 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 101.9037000 101.9037000 12.0000000 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 12.0000000 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 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 0 0 0 3 3 3 0 0 0 3 2 0 0 0 0 1 1 0 0 0 0 1 1 1 1 0 0 0 1 1 1 1 0 1 1 1 0 2 0 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 221.7600000 221.7600000 3.6000000 14.2400000 14.2400000 14.2400000 3.6000000 3.6000000 3.6000000 14.2400000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 3.6000000 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 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 (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= 1043290 NPrTT= 3343662 LenC2= 656766 LenP2D= 1365302. LDataN: DoStor=T MaxTD1=10 Len= 848 Number of processors reduced to 19 by ecpmxn. NBasis= 4964 RedAO= T EigKep= 1.30D-06 NBF= 4964 NBsUse= 4962 1.00D-06 EigRej= 9.02D-07 NBFU= 4962 (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 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 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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 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 104 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 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 105 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 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 106 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 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 107 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 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 108 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+00 109 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+00 110 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+00 111 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+00 112 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 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 3 6 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 17 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 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 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 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 1 No pseudopotential on this center. 26 6 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 1 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 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 6 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 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 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 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 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 1 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 1 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 6 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 6 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 6 No pseudopotential on this center. 88 6 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 6 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 1 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 1 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 1 No pseudopotential on this center. 98 6 No pseudopotential on this center. 99 1 No pseudopotential on this center. 100 1 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 6 No pseudopotential on this center. 103 6 No pseudopotential on this center. 104 6 No pseudopotential on this center. 105 6 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 6 No pseudopotential on this center. 108 1 No pseudopotential on this center. 109 1 No pseudopotential on this center. 110 1 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 342 2926 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=141 112 112 112 1.00e+00 60 T Grimme-D3(BJ) -0.3054980458 PCM UAHF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.0747710 0.0315486 0.0285053 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= 5155 5053 5100 5146 5155 MxSgAt= 112 MxSgA2= 112. 1 Closed 1 1 1 -3924.97918366958 -3925.21804264493 -0.238858975343 -3925.46602449506 -0.247981850134 -3925.46951010332 -0.003485608262 -3925.47101542001 -0.001505316686 -3925.47129954645 -0.000284126445 -3925.47137583899 -0.000076292536 -3925.47139741282 -0.000021573826 -3925.47140672545 -0.000009312631 -3925.47141048459 -0.000003759140 -3925.47141253357 -0.000002048982 -3925.47141253 11 3.789360113219e+03 -2.977773201908e+04 1.176138483292e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 12320768000 LenX= 12244568300 LenY= 12206542578 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. PT319S 2021-01-28T13:40:10.000+01:00 0 -3925.4714125 6.613E-7 -9.4494423,-21.0501093,30.4995515,-5.6940075,3.0387288,19.4403102 C01 [X(C46H58Cl4N2Ru2)] 1.2690198 -0.4345536 0.0444707 924.4576000000013 AuxInfo=1/1/N:53,46,59,79,83,75,88,91,92,90,89,47,54,39,3,52,44,45,87,43,42,37,38;27,20,33,67,71,98,103,106,107,105,104,21,28,15,8,26,18,19,102,14,13,12,11;7;9;4;5;6;10;1;2/E:2*(2,3)(4,5)(8,9)(10,11)(12,13)(17,18);;;;;;;;/CRV:2*7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.3,17.3,18.3,19.3,20.3;2*1.2;;;;;;/rA:112RuRuC3ClClClC3C3C3ClNCCC3CHHC3C3CC3HHHHC3CC3HHHHCHHHCNCHHCC3C3C3CC3HHHHC3CC3HHHHCHHHHHHHCHHHCHHHCHHHCHHHCHHHC3C3C3C3C3C3HHHHHCHHHC3C3C3C3C3C3HHHHH/rB:;s1;s2;s1;s1;s1;s2;s2;s2;s8;s8;s11;s11;s12s13;s15;s15;s14;s14;s18;s18;s20;s20;s20;s21;s21;s26;s19s26;s27;s27;s27;s28;s19;s33;s33;s33;s3;s3;s37;s39;s39;s38s39;s38;s43;s43;s44;s44;s46;s46;s46;s47;s47;s52;s45s52;s53;s53;s53;s54;s45;s59;s59;s59;s9;s9;s7;s7;s13;s67;s67;s67;s13;s71;s71;s71;s37;s75;s75;s75;s42;s79;s79;s79;s42;s83;s83;s83;s37;;s87;s87;s88s90;s88s89;s89;s90;s91;s92;s88;s12;s98;s98;s98;s12;;s102;s102;s103s105;s103s104;s104;s105;s106;s107;s103;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;