Gaussian 16 27-Jul-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 516 C1[X(C118H49NO2P2RhS)] RB3LYP Gen SP #P b3lyp/gen EmpiricalDispersion=GD3 SCRF=(SMD,Solvent=o-Dichlorobenzene) pseudo=read 1660.1861220000023 1 1 AuxInfo=1/0/N:162,166,157,158,153,154,171,140,144,161,148,170,152,147,18,17,19,24,6,16,7,25,1,26,22,23,5,15,8,50,2,27,21,52,4,14,9,49,20,51,3,28,54,53,12,13,56,48,10,36,11,38,55,47,57,35,29,39,59,37,45,46,43,60,42,30,58,40,44,34,41,31,33,32,143,150,151,149;101,112,123,134,99,100,110,111,121,122,132,133,87,83,86,82,85,80,97,98,108,109,119,120,130,131,84,81,75,68,73,66,78,70,96,107,118,129,77,67,72,64,74,65,63,62;61;174/E:(3,4)(5,6)(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)(76,77);(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);;/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3,76.1,77.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3;;/rA:174C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3RhP4PC3C3C3C3C3HC3HC3C3C3C3HC3C3HC3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHCHHNCHHCC3SO1O1C3C3C3HHC3C3HHC3CHHHCHHHCCHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s2s8;s9;s3;s4;s12;s13;s5s14;s15;s6s16;s17;s7s18;s8;s20;s19s21;s22;s18s23;s24;s16s25;s26;s14s27;s11s12;;s30;s31;s32;s33;;s35;s30s36;s28s37;s13s38;s31s39;s32;s41;s42;s33s43;s44;s34s45;s46;s35s47;s27s36;s25s49;s48s50;s23s51;s47s52;s21s53;s45s54;s20s55;s10s43s56;s29s40s41;s10s11s42;s30s34s35;;s61;;s62;s64;s64;s65;s66;s66;s67s68;s68;s63;s72;s65s72;s73;s73;s74;s75s77;s75;s70;s67;s81;s80s82;s77;s78;s84;s85s86;s80;s83;s82;s81;s84;s86;s87;s85;s63;s96;s96;s97;s98;s99s100;s97;s98;s99;s100;s101;s63;s107;s107;s108;s109;s110s111;s108;s109;s110;s111;s112;s62;s118;s118;s119;s120;s121s122;s119;s120;s121;s122;s123;s62;s129;s129;s130;s131;s132s133;s130;s131;s132;s133;s134;;s140;s140;s140;s143;s144;s144;s61s144;s32s147;s143;s149;s149;s149;s152;s152;s153;s154;s153;s154;s157;s158;s157s158;s161;s162;s162;s162;s148;s166;s166;s166;s61s140s147;s33s170;s171;s171;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /prod/apps/gaussian/g16c2/g16 /prod/apps/gaussian/g16c2/l1.exe "/mnt/beegfs/scratch/alberta/Gau-2992.inp" -scrdir="/mnt/beegfs/scratch/alberta/" nproc=16 mem=30GB #P m06l/gen SCRF=(SMD,Solvent=o-Dichlorobenzene) pseudo=read 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=156,74=-53/1,2,3 4//1 5/5=2,38=5,53=156/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 spe 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 103 31 31 12 12 12 12 12 1 12 1 12 12 12 12 1 12 12 1 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 1 1 14 12 1 1 12 12 32 16 16 12 12 12 1 1 12 12 1 1 12 12 1 1 1 12 1 1 1 12 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 102.9048000 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 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 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 1 1 2 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/apps/gaussian/g16c2/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. One-electron integral symmetry used in STVInt (5D, 7F) 61 S 9 1.00 2.2893200000e+02 1.9908700000e+01 1.2446800000e+01 7.7782100000e+00 4.5800600000e+00 1.2906800000e+00 5.9341400000e-01 1.4915800000e-01 7.1953000000e-02 5.6800000000e-04 -4.6803000000e-02 2.7236700000e-01 -2.3016800000e-01 -5.0955400000e-01 8.0985000000e-01 4.9787600000e-01 3.3154000000e-02 -1.1513000000e-02 S 9 1.00 2.2893200000e+02 1.9908700000e+01 1.2446800000e+01 7.7782100000e+00 4.5800600000e+00 1.2906800000e+00 5.9341400000e-01 1.4915800000e-01 7.1953000000e-02 -1.8600000000e-04 1.5180000000e-02 -9.1130000000e-02 9.1199000000e-02 1.5037900000e-01 -3.3446300000e-01 -3.0744300000e-01 2.6955400000e-01 6.0486400000e-01 S 9 1.00 2.2893200000e+02 1.9908700000e+01 1.2446800000e+01 7.7782100000e+00 4.5800600000e+00 1.2906800000e+00 5.9341400000e-01 1.4915800000e-01 7.1953000000e-02 -2.4400000000e-04 7.9290000000e-03 -9.3893000000e-02 7.9360000000e-03 5.4188300000e-01 -1.4974880000e+00 4.9485500000e-01 1.9905270000e+00 -1.2260370000e+00 S 9 1.00 2.2893200000e+02 1.9908700000e+01 1.2446800000e+01 7.7782100000e+00 4.5800600000e+00 1.2906800000e+00 5.9341400000e-01 1.4915800000e-01 7.1953000000e-02 -7.2500000000e-04 5.9930000000e-02 -3.5495100000e-01 3.9029700000e-01 5.8574300000e-01 -3.3028560000e+00 3.6257170000e+00 -1.2367490000e+00 -1.0070470000e+00 S 1 1.00 3.1752000000e-02 1.0000000000e+00 P 8 1.00 2.4211700000e+01 1.5133100000e+01 6.4472000000e+00 1.7777600000e+00 8.9902000000e-01 4.4452200000e-01 1.8867400000e-01 7.8514000000e-02 -1.5790000000e-03 2.7198000000e-02 -1.9146300000e-01 4.4765800000e-01 4.7772400000e-01 2.0581900000e-01 2.4352000000e-02 -5.8000000000e-05 P 8 1.00 2.4211700000e+01 1.5133100000e+01 6.4472000000e+00 1.7777600000e+00 8.9902000000e-01 4.4452200000e-01 1.8867400000e-01 7.8514000000e-02 -1.3200000000e-04 -6.5320000000e-03 5.6445000000e-02 -1.6106300000e-01 -1.8425800000e-01 -3.3610000000e-02 3.4454400000e-01 5.5957300000e-01 P 8 1.00 2.4211700000e+01 1.5133100000e+01 6.4472000000e+00 1.7777600000e+00 8.9902000000e-01 4.4452200000e-01 1.8867400000e-01 7.8514000000e-02 1.4700000000e-04 -1.3353000000e-02 1.0948000000e-01 -3.3625900000e-01 -3.6863600000e-01 2.1385400000e-01 6.8037900000e-01 3.0776100000e-01 P 8 1.00 2.4211700000e+01 1.5133100000e+01 6.4472000000e+00 1.7777600000e+00 8.9902000000e-01 4.4452200000e-01 1.8867400000e-01 7.8514000000e-02 2.3040000000e-03 -2.7297000000e-02 1.9764700000e-01 -8.0634700000e-01 -3.8745200000e-01 1.5168270000e+00 -1.1358200000e-01 -8.2861300000e-01 P 1 1.00 3.2195000000e-02 1.0000000000e+00 D 7 1.00 2.9499800000e+01 7.4043700000e+00 3.0595900000e+00 1.5820500000e+00 7.7483400000e-01 3.6305600000e-01 1.6104700000e-01 1.6770000000e-03 -1.8439000000e-02 1.0507600000e-01 2.9377000000e-01 3.6417800000e-01 2.9726500000e-01 1.5995800000e-01 D 7 1.00 2.9499800000e+01 7.4043700000e+00 3.0595900000e+00 1.5820500000e+00 7.7483400000e-01 3.6305600000e-01 1.6104700000e-01 -1.7860000000e-03 2.0130000000e-02 -1.2796900000e-01 -3.8078000000e-01 -2.7084100000e-01 2.6516300000e-01 5.3782000000e-01 D 7 1.00 2.9499800000e+01 7.4043700000e+00 3.0595900000e+00 1.5820500000e+00 7.7483400000e-01 3.6305600000e-01 1.6104700000e-01 3.0290000000e-03 -3.6282000000e-02 2.8155100000e-01 6.3842100000e-01 -3.8718500000e-01 -7.9623900000e-01 3.3751800000e-01 D 1 1.00 6.5620000000e-02 1.0000000000e+00 F 1 1.00 1.9606000000e+00 1.0000000000e+00 F 1 1.00 5.5530000000e-01 1.0000000000e+00 G 1 1.00 1.1907000000e+00 1.0000000000e+00 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 64 65 66 67 68 70 72 73 74 75 77 78 80 81 82 83 84 85 86 87 96 97 98 99 100 101 107 108 109 110 111 112 118 119 120 121 122 123 129 130 131 132 133 134 140 144 147 148 152 153 154 157 158 161 162 166 170 171 69 71 76 79 88 89 90 91 92 93 94 95 102 103 104 105 106 113 114 115 116 117 124 125 126 127 128 135 136 137 138 139 141 142 145 146 155 156 159 160 163 164 165 167 168 169 172 173 174 150 151 143 62 63 149 cc-pVTZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 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 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 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 6 No pseudopotential on this center. 17 6 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 6 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 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 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 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 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 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 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 45 17 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 12.1948160 5.4051370 225.31205400 32.44158200 0.00000000 0.00000000 P - G 2 2 2 2 11.2807550 10.9272480 5.0901170 4.8518320 52.87282600 105.74552600 8.61934400 16.97345900 0.00000000 0.00000000 0.00000000 0.00000000 D - G 2 2 2 2 9.1363370 8.9648080 3.6436120 3.6360070 25.10850100 37.69573100 4.20258400 6.29279000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 2 2 8.6162280 8.6294350 -9.67356800 -12.89984700 0.00000000 0.00000000 62 15 No pseudopotential on this center. 63 15 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 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 6 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 6 No pseudopotential on this center. 82 6 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 6 No pseudopotential on this center. 85 6 No pseudopotential on this center. 86 6 No pseudopotential on this center. 87 6 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 1 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 1 No pseudopotential on this center. 92 1 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 6 No pseudopotential on this center. 97 6 No pseudopotential on this center. 98 6 No pseudopotential on this center. 99 6 No pseudopotential on this center. 100 6 No pseudopotential on this center. 101 6 No pseudopotential on this center. 102 1 No pseudopotential on this center. 103 1 No pseudopotential on this center. 104 1 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 1 No pseudopotential on this center. 107 6 No pseudopotential on this center. 108 6 No pseudopotential on this center. 109 6 No pseudopotential on this center. 110 6 No pseudopotential on this center. 111 6 No pseudopotential on this center. 112 6 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. 116 1 No pseudopotential on this center. 117 1 No pseudopotential on this center. 118 6 No pseudopotential on this center. 119 6 No pseudopotential on this center. 120 6 No pseudopotential on this center. 121 6 No pseudopotential on this center. 122 6 No pseudopotential on this center. 123 6 No pseudopotential on this center. 124 1 No pseudopotential on this center. 125 1 No pseudopotential on this center. 126 1 No pseudopotential on this center. 127 1 No pseudopotential on this center. 128 1 No pseudopotential on this center. 129 6 No pseudopotential on this center. 130 6 No pseudopotential on this center. 131 6 No pseudopotential on this center. 132 6 No pseudopotential on this center. 133 6 No pseudopotential on this center. 134 6 No pseudopotential on this center. 135 1 No pseudopotential on this center. 136 1 No pseudopotential on this center. 137 1 No pseudopotential on this center. 138 1 No pseudopotential on this center. 139 1 No pseudopotential on this center. 140 6 No pseudopotential on this center. 141 1 No pseudopotential on this center. 142 1 No pseudopotential on this center. 143 7 No pseudopotential on this center. 144 6 No pseudopotential on this center. 145 1 No pseudopotential on this center. 146 1 No pseudopotential on this center. 147 6 No pseudopotential on this center. 148 6 No pseudopotential on this center. 149 16 No pseudopotential on this center. 150 8 No pseudopotential on this center. 151 8 No pseudopotential on this center. 152 6 No pseudopotential on this center. 153 6 No pseudopotential on this center. 154 6 No pseudopotential on this center. 155 1 No pseudopotential on this center. 156 1 No pseudopotential on this center. 157 6 No pseudopotential on this center. 158 6 No pseudopotential on this center. 159 1 No pseudopotential on this center. 160 1 No pseudopotential on this center. 161 6 No pseudopotential on this center. 162 6 No pseudopotential on this center. 163 1 No pseudopotential on this center. 164 1 No pseudopotential on this center. 165 1 No pseudopotential on this center. 166 6 No pseudopotential on this center. 167 1 No pseudopotential on this center. 168 1 No pseudopotential on this center. 169 1 No pseudopotential on this center. 170 6 No pseudopotential on this center. 171 6 No pseudopotential on this center. 172 1 No pseudopotential on this center. 173 1 No pseudopotential on this center. 174 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 430 3813 IExCor= 4134 DFT=T Ex+Corr=M06L 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= 4 174 174 174 1.00e+00 60 T PCM SMD-Coulomb. Total charges None On-the-fly selection o-DiChloroBenzene 9.994900 2.407152 C118H49NO2P2RhS(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1660.1861220000023 AuxInfo=1/0/N:162,166,157,158,153,154,171,140,144,161,148,170,152,147,18,17,19,24,6,16,7,25,1,26,22,23,5,15,8,50,2,27,21,52,4,14,9,49,20,51,3,28,54,53,12,13,56,48,10,36,11,38,55,47,57,35,29,39,59,37,45,46,43,60,42,30,58,40,44,34,41,31,33,32,143,150,151,149;101,112,123,134,99,100,110,111,121,122,132,133,87,83,86,82,85,80,97,98,108,109,119,120,130,131,84,81,75,68,73,66,78,70,96,107,118,129,77,67,72,64,74,65,63,62;61;174/E:(3,4)(5,6)(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)(76,77);(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);;/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3,76.1,77.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3;;/rA:174C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3RhP4PC3C3C3C3C3HC3HC3C3C3C3HC3C3HC3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHCHHNCHHCC3SO1O1C3C3C3HHC3C3HHC3CHHHCHHHCCHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s2s8;s9;s3;s4;s12;s13;s5s14;s15;s6s16;s17;s7s18;s8;s20;s19s21;s22;s18s23;s24;s16s25;s26;s14s27;s11s12;;s30;s31;s32;s33;;s35;s30s36;s28s37;s13s38;s31s39;s32;s41;s42;s33s43;s44;s34s45;s46;s35s47;s27s36;s25s49;s48s50;s23s51;s47s52;s21s53;s45s54;s20s55;s10s43s56;s29s40s41;s10s11s42;s30s34s35;;s61;;s62;s64;s64;s65;s66;s66;s67s68;s68;s63;s72;s65s72;s73;s73;s74;s75s77;s75;s70;s67;s81;s80s82;s77;s78;s84;s85s86;s80;s83;s82;s81;s84;s86;s87;s85;s63;s96;s96;s97;s98;s99s100;s97;s98;s99;s100;s101;s63;s107;s107;s108;s109;s110s111;s108;s109;s110;s111;s112;s62;s118;s118;s119;s120;s121s122;s119;s120;s121;s122;s123;s62;s129;s129;s130;s131;s132s133;s130;s131;s132;s133;s134;;s140;s140;s140;s143;s144;s144;s61s144;s32s147;s143;s149;s149;s149;s152;s152;s153;s154;s153;s154;s157;s158;s157s158;s161;s162;s162;s162;s148;s166;s166;s166;s61s140s147;s33s170;s171;s171;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0211254 0.0116416 0.0101063 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 3806 3725 3774 3798 3806 MxSgAt= 174 MxSgA2= 174. 1 Closed 1 1 1 -5921.00216586232 -5922.78120626385 -8.041041804572 -5924.03452858395 -0.191311171409 -5924.04699880294 -0.012470218986 -5924.04904179170 -0.002042988763 -5924.04983295449 -0.000791162791 -5924.04986996577 -0.000037011272 -5924.04987945455 -0.000009488780 -5924.04988307859 -0.000003624045 -5924.04988436322 -0.000001284625 -5924.04988445079 -0.000000087577 -5924.04988446523 -0.000000014435 -5924.04988446506 0.000000000167 -5924.04988447 17 5.815602631375e+03 -7.465334367804e+04 3.243809753198e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 3973031130 LenY= 3946338408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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12.51808 12.53032 12.55372 12.60289 12.63856 12.68340 12.69417 12.70839 12.74610 12.77914 12.80436 12.83562 12.91041 12.96874 13.00473 13.03671 13.06876 13.08333 13.18373 13.23365 13.24228 13.28902 13.30467 13.32896 13.34287 13.44264 13.45032 13.51637 13.53943 13.56101 13.63339 13.71446 13.75831 13.86449 13.89693 13.93567 13.97419 14.08872 14.13034 14.14065 14.18725 14.23422 14.26407 14.35768 14.38200 14.40212 14.43083 14.46900 14.47577 14.49366 14.57764 14.69707 14.69923 14.88901 15.15825 15.24519 15.34257 15.36655 15.40198 15.42872 15.53667 15.60015 15.75322 44.77258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C Rh P P C C C C C H C H C C C C H C C H C C C C C C C C H H H H H H H H C C C C C C H H H H H C C C C C C H H H H H C C C C C C H H H H H C C C C C C H H H H H C H H N C H H C C S O O C C C H H C C H H C C H H H C H H H C C H H H -0.000740 0.001382 -0.005405 -0.004395 -0.001084 0.000259 0.000028 -0.001787 -0.002761 0.015359 -0.004362 -0.006022 -0.021306 -0.004186 0.000934 -0.001157 0.001043 0.000693 -0.000223 -0.001733 -0.004121 0.000606 0.001906 0.000419 0.000178 -0.000760 -0.007388 -0.029554 -0.014403 0.180153 -0.067828 0.197766 0.172978 -0.116826 -0.003419 0.045355 -0.015089 -0.012066 -0.029974 -0.039413 -0.083359 -0.005969 0.052905 -0.115749 -0.027674 -0.010359 -0.011179 -0.014032 -0.012677 -0.007040 -0.011831 -0.002860 -0.009173 -0.004459 0.006242 -0.006816 -0.021901 0.067406 -0.033866 0.109104 -0.791931 0.464945 0.342067 0.038944 -0.092891 -0.192180 0.120587 -0.153813 0.168184 0.047825 0.131510 -0.101855 -0.120707 -0.038045 -0.177414 0.161525 0.046853 0.090451 0.128108 -0.131689 -0.078607 -0.166845 -0.137814 -0.076259 -0.130689 -0.166648 -0.137068 0.127788 0.137353 0.134805 0.133553 0.134791 0.134944 0.137328 0.128806 -0.070983 -0.119361 -0.105090 -0.112292 -0.112748 -0.140666 0.136591 0.141697 0.144000 0.135815 0.139886 -0.106861 -0.151688 -0.139348 -0.096227 -0.125106 -0.137877 0.169082 0.153206 0.125340 0.139735 0.141622 -0.094892 -0.133962 -0.099832 -0.147356 -0.143895 -0.118370 0.169714 0.157251 0.139824 0.139617 0.143034 -0.038638 -0.123914 -0.143094 -0.114322 -0.139853 -0.137469 0.135098 0.196920 0.135954 0.136575 0.138751 -0.136105 0.125336 0.153013 -0.291062 -0.113205 0.123476 0.145811 -0.021895 0.052557 0.919647 -0.513232 -0.492015 -0.042935 -0.130081 -0.134407 0.167263 0.138504 -0.150552 -0.131548 0.139318 0.137250 0.094694 -0.292862 0.104663 0.115761 0.111562 -0.333294 0.125941 0.127900 0.131064 0.059749 -0.146545 0.126896 0.134538 0.433245 1.00000 -12.8989 2.5620 -2.4375 13.3749 -690.0228 -632.9765 -695.3471 -12.5919 18.4062 -15.3160 -17.2407 39.8056 -22.5649 -12.5919 18.4062 -15.3160 -1147.1918 340.6147 12.4451 -582.8274 12.1518 -162.8877 -341.7940 -22.0225 -55.7323 71.4670 -91177.6095 -35105.3327 -22829.2136 -166.8272 1446.9226 -2795.1532 -1054.5056 -244.0579 148.0521 -21021.4101 -19311.1055 -10550.4111 -263.0234 636.8490 87.2902 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