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:162,171,166,157,158,153,154,140,144,161,170,148,152,147,18,19,24,17,22,23,6,16,7,25,1,26,5,15,8,50,21,52,20,51,2,27,9,49,54,53,4,14,3,28,56,48,55,47,12,13,10,36,57,35,11,38,59,37,29,39,45,46,43,60,42,30,44,34,58,40,33,41,31,32,143,150,151,149;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/E:(4,5)(6,7)(16,17)(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)(72,73)(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:2.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3,73.3,76.1,77.1;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:174C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3RhP4P4C3C3C3C3C3HC3HC3C3C3C3HC3C3HC3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHCHHNCHHC3C3SO1O1C3C3C3HHC3C3HHC3CHHHCHHHCCHHH/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;s33s34;s61;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;s144;s32s147;s143;s149;s149;s149;s152;s152;s153;s154;s153;s154;s157;s158;s157s158;s161;s162;s162;s162;s148;s166;s166;s166;s140s147;s61s170;s171;s171;s170;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /prod/apps/gaussian/g16c2/g16 /prod/apps/gaussian/g16c2/l1.exe "/mnt/beegfs/scratch/alberta/Gau-2984.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:162,171,166,157,158,153,154,140,144,161,170,148,152,147,18,19,24,17,22,23,6,16,7,25,1,26,5,15,8,50,21,52,20,51,2,27,9,49,54,53,4,14,3,28,56,48,55,47,12,13,10,36,57,35,11,38,59,37,29,39,45,46,43,60,42,30,44,34,58,40,33,41,31,32,143,150,151,149;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/E:(4,5)(6,7)(16,17)(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)(72,73)(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:2.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3,73.3,76.1,77.1;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:174C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3RhP4P4C3C3C3C3C3HC3HC3C3C3C3HC3C3HC3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHCHHNCHHC3C3SO1O1C3C3C3HHC3C3HHC3CHHHCHHHCCHHH/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;s33s34;s61;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;s144;s32s147;s143;s149;s149;s149;s152;s152;s153;s154;s153;s154;s157;s158;s157s158;s161;s162;s162;s162;s148;s166;s166;s166;s140s147;s61s170;s171;s171;s170;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0211474 0.0120184 0.0101671 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= 3995 3962 3987 3987 3995 MxSgAt= 174 MxSgA2= 174. 1 Closed 1 1 1 -5920.60062734272 -5923.96436631921 -0.442299035181 -5923.99163229188 -0.027265972676 -5923.99642234814 -0.004790056257 -5923.99868337418 -0.002261026035 -5923.99894142814 -0.000258053966 -5923.99900172105 -0.000060292910 -5923.99901111525 -0.000009394196 -5923.99901292717 -0.000001811924 -5923.99901317471 -0.000000247535 -5923.99901324215 -0.000000067444 -5923.99901327167 -0.000000029515 -5923.99901327505 -0.000000003380 -5923.99901327512 -0.000000000076 -5923.99901327663 -0.000000001502 -5923.99901328 20 5.815624609619e+03 -7.493751554670e+04 3.258033957494e+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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12.50627 12.54118 12.55271 12.58775 12.63473 12.68464 12.72435 12.73506 12.76448 12.78585 12.80047 12.87328 12.87481 12.91177 12.92504 12.96028 13.00308 13.04281 13.08426 13.10528 13.22787 13.26735 13.27993 13.31493 13.34986 13.39409 13.40388 13.45668 13.49993 13.52696 13.57927 13.63561 13.65587 13.79310 13.86991 13.92952 14.06399 14.08564 14.11437 14.16306 14.17318 14.18339 14.23119 14.28258 14.37630 14.39721 14.42988 14.46705 14.48184 14.50334 14.54514 14.60288 14.64727 14.72795 14.78953 15.14596 15.20896 15.31227 15.35792 15.41551 15.45018 15.54736 15.58690 15.71920 44.15202 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 -0.003625 -0.000042 -0.009706 -0.006502 -0.001759 -0.000348 -0.001677 -0.002508 -0.005345 0.015433 -0.002202 -0.001468 0.002114 -0.007073 -0.000711 -0.001176 -0.001848 0.000174 -0.002790 -0.009952 -0.006979 -0.000726 0.002216 -0.006334 -0.002335 -0.002763 -0.002262 -0.010445 -0.020786 -0.035565 -0.025472 0.189341 -0.041763 0.227530 0.011468 -0.037892 -0.010638 -0.010983 -0.019411 0.037670 -0.006773 -0.004963 0.033506 0.010528 -0.001063 -0.028933 0.023864 0.034576 -0.012678 -0.018092 -0.029700 0.004075 -0.037668 -0.044084 0.032905 0.006878 -0.042186 -0.043373 -0.028623 -0.070678 -0.726458 0.623215 0.688702 0.021821 -0.103924 -0.213620 0.123883 -0.142974 0.166449 0.059500 0.132279 -0.120471 -0.112248 -0.049380 -0.161255 0.152617 0.074782 0.079352 0.130349 -0.132600 -0.079206 -0.165825 -0.134754 -0.081131 -0.134588 -0.164011 -0.131227 0.127777 0.138051 0.135349 0.137844 0.134737 0.135738 0.138281 0.129431 -0.141509 -0.080087 -0.084840 -0.117750 -0.119850 -0.116252 0.144735 0.141638 0.137345 0.138006 0.140324 -0.054710 -0.161131 -0.103686 -0.146037 -0.142240 -0.126799 0.166421 0.159686 0.141933 0.142512 0.145108 -0.049021 -0.145895 -0.088276 -0.162177 -0.144773 -0.108241 0.144366 0.158272 0.140298 0.139793 0.143026 -0.058339 -0.114748 -0.113046 -0.123058 -0.139081 -0.143032 0.139535 0.160153 0.136821 0.143642 0.140481 -0.086576 0.116137 0.140646 -0.312278 -0.091834 0.125335 0.131576 -0.020430 -0.007299 0.930015 -0.520104 -0.492246 -0.020353 -0.132548 -0.136741 0.169367 0.139591 -0.163389 -0.130280 0.138766 0.137004 0.094471 -0.293749 0.104199 0.114332 0.113060 -0.303932 0.116433 0.116697 0.101188 -0.012643 -0.237421 0.133154 0.157390 0.116083 1.00000 19.7296 0.0205 3.3396 20.0103 -662.0705 -637.7794 -700.2584 24.8786 24.6243 6.5601 4.6323 28.9233 -33.5556 24.8786 24.6243 6.5601 1626.6963 39.1259 43.2077 646.0259 233.3336 196.6631 285.6702 -82.4309 -25.1648 80.4091 -86179.4575 -38078.5574 -21663.8822 2826.9363 1763.6702 2766.7937 603.9665 143.9988 -299.7424 -19568.0474 -19116.1479 -10292.0753 589.3126 492.3859 -103.6956 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