Gaussian 09 GINC-KIMIK2072 CBGUSER 000234197 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.4017999999998 0 1 AuxInfo=1/0/N:15,16,13,14,17,18,11,12,9,10,8,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6s7;s1s6;s2s5;s3s9;s4s10;s11;s12;s13;s14;s3s15;s4s16;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8036.inp" -scrdir="/scratch/" chk=000234197.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 9 10 11 12 13 13 14 14 15 15 16 16 17 18 7 9 8 10 11 17 12 18 7 10 8 9 8 11 12 13 14 15 19 16 20 17 21 18 22 23 24 1.7211 1.8001 1.7211 1.8001 1.7444 1.7276 1.7444 1.7276 1.3811 1.3285 1.3811 1.3285 1.4132 1.4265 1.4265 1.3733 1.3733 1.4374 1.0825 1.4374 1.0825 1.3664 1.0822 1.3664 1.0822 1.0779 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 8 11 12 7 8 1 1 5 2 2 6 1 1 6 2 2 5 3 3 9 4 4 10 11 11 15 12 12 16 13 13 17 14 14 18 3 3 15 4 4 16 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 17 18 10 9 5 8 8 6 7 7 6 11 11 5 12 12 9 13 13 10 14 14 15 19 19 16 20 20 17 21 21 18 22 22 15 23 23 16 24 24 89.4648 89.4648 92.8013 92.8014 109.7146 109.7146 133.5387 109.0945 117.3668 133.5386 109.0946 117.3668 114.3593 119.4445 126.1962 114.3592 119.4445 126.1963 119.1766 110.2024 130.621 119.1765 110.2024 130.6211 112.8657 125.2668 121.8676 112.8656 125.2667 121.8676 113.4344 121.7304 124.8352 113.4345 121.7303 124.8352 110.6962 121.5056 127.7982 110.6962 121.5057 127.7981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 9 7 7 10 10 8 8 17 17 11 11 18 18 12 12 10 10 7 7 9 9 8 8 1 1 5 5 1 1 6 6 2 2 5 5 3 3 9 9 4 4 10 10 11 11 19 19 12 12 20 20 13 13 21 21 14 14 22 22 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 9 9 8 8 10 10 11 11 17 17 12 12 18 18 7 7 10 10 8 8 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 8 6 11 6 7 5 12 9 13 15 23 10 14 16 24 1 8 2 12 2 7 1 11 2 6 2 6 3 13 3 13 4 14 4 14 15 19 15 19 16 20 16 20 17 21 17 21 18 22 18 22 3 23 3 23 4 24 4 24 179.9983 -0.0031 0.0051 -179.998 179.9989 -0.0041 0.0057 -179.9959 179.9997 0.0043 -0.0061 -179.9979 179.9987 0.0034 -0.005 -179.9983 -179.9993 0.0021 -0.0053 179.9964 179.9998 0.003 -0.0054 179.9979 -179.9968 0.0008 0.0022 179.9997 179.9692 -0.0365 -0.0342 179.9601 179.9838 -0.0219 -0.018 179.9763 -0.0015 179.9992 -179.9962 0.0045 -0.0009 -179.9995 -179.9956 0.0058 -0.0032 179.999 179.9962 -0.0016 -0.0029 179.9986 179.9957 -0.0028 0.0064 179.9975 -179.9959 -0.0048 0.0054 179.9981 -179.9962 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 139 144 0.10000e-02 0.10000e-05 F 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 24 24 24 1.00e+00 60 F 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= 9316 NPrTT= 45542 LenC2= 7295 LenP2D= 22435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.03D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01399 0.01400 0.01656 0.01658 0.01658 0.01673 0.01738 0.01738 0.01751 0.01806 0.01806 0.01988 0.01988 0.02013 0.02036 0.02074 0.02074 0.02159 0.02159 0.02265 0.02265 0.12364 0.16000 0.16000 0.16000 0.16000 0.16079 0.18296 0.22124 0.22272 0.23766 0.24212 0.25000 0.25000 0.25000 0.25000 0.25000 0.25109 0.25648 0.26031 0.27985 0.30388 0.30468 0.31977 0.31991 0.32321 0.32863 0.35696 0.35704 0.35724 0.35770 0.36251 0.36309 0.38944 0.39232 0.40333 0.41497 0.42301 0.47411 0.47458 0.47474 0.48576 0.50642 0.52578 0.57581 0.58182 RFO step: Lambda=-1.59923332D-05. 1 2 3 0.00148073 0.00000342 0.00000000 0.00000109 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.39713 3.53947 3.39713 3.53948 3.42935 3.38431 3.42935 3.38431 2.58560 2.53422 2.58560 2.53422 2.66908 2.71614 2.71614 2.64350 2.64350 2.71104 2.06705 2.71104 2.06705 2.62681 2.06421 2.62681 2.06421 2.05798 2.05798 1.50630 1.50630 1.56683 1.56683 1.93214 1.93214 2.29792 1.92122 2.06405 2.29792 1.92122 2.06405 2.00108 2.09913 2.18297 2.00108 2.09913 2.18297 2.08364 1.93688 2.26267 2.08364 1.93688 2.26267 1.98395 2.14538 2.15386 1.98395 2.14538 2.15386 1.97626 2.15765 2.14928 1.97626 2.15765 2.14928 1.96086 2.07666 2.24567 1.96086 2.07666 2.24567 3.14159 -0.00004 0.00005 -3.14156 3.14159 -0.00005 0.00006 -3.14155 -3.14159 0.00001 -0.00002 3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14158 0.00002 -0.00006 3.14156 3.14157 0.00002 -0.00005 3.14156 -3.14154 0.00002 0.00003 3.14159 3.14131 -0.00029 -0.00030 3.14128 3.14144 -0.00016 -0.00018 3.14141 -0.00001 3.14155 -3.14159 -0.00003 0.00000 3.14156 -3.14159 -0.00002 -0.00001 3.14158 -3.14156 0.00003 -0.00001 3.14159 -3.14158 0.00002 0.00002 -3.14159 -3.14157 0.00000 0.00002 -3.14159 -3.14158 0.00000 -0.00009 0.00054 -0.00009 0.00054 -0.00036 -0.00040 -0.00036 -0.00040 0.00013 -0.00082 0.00013 -0.00082 -0.00047 -0.00026 -0.00026 -0.00042 -0.00042 0.00026 -0.00015 0.00026 -0.00015 -0.00054 -0.00011 -0.00054 -0.00011 -0.00015 -0.00015 0.00027 0.00027 0.00038 0.00038 0.00041 0.00041 0.00015 -0.00033 0.00017 0.00015 -0.00033 0.00017 -0.00053 -0.00039 0.00092 -0.00053 -0.00039 0.00092 -0.00021 -0.00031 0.00052 -0.00021 -0.00031 0.00052 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00013 -0.00012 -0.00001 0.00013 -0.00012 -0.00001 -0.00028 -0.00001 0.00028 -0.00028 -0.00001 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00106 0.00118 0.00106 0.00118 0.00059 0.00058 0.00059 0.00058 -0.00049 -0.00018 -0.00049 -0.00018 -0.00064 -0.00060 -0.00060 -0.00030 -0.00030 -0.00049 -0.00006 -0.00049 -0.00006 -0.00035 -0.00005 -0.00035 -0.00005 -0.00014 -0.00014 -0.00047 -0.00047 -0.00039 -0.00039 0.00017 0.00017 -0.00040 0.00006 0.00035 -0.00040 0.00006 0.00035 -0.00010 -0.00026 0.00036 -0.00010 -0.00026 0.00036 -0.00023 0.00004 0.00019 -0.00023 0.00004 0.00019 0.00014 -0.00050 0.00036 0.00014 -0.00050 0.00036 0.00012 0.00028 -0.00041 0.00012 0.00028 -0.00041 0.00008 -0.00058 0.00050 0.00008 -0.00058 0.00051 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00223 -0.00004 0.00223 -0.00092 -0.00105 -0.00092 -0.00105 0.00030 -0.00131 0.00030 -0.00131 -0.00080 -0.00035 -0.00035 -0.00052 -0.00052 0.00077 -0.00034 0.00077 -0.00034 -0.00077 -0.00023 -0.00077 -0.00023 -0.00033 -0.00033 0.00109 0.00109 0.00141 0.00141 0.00163 0.00163 0.00054 -0.00095 0.00041 0.00054 -0.00095 0.00041 -0.00218 -0.00157 0.00376 -0.00218 -0.00157 0.00376 -0.00089 -0.00109 0.00199 -0.00089 -0.00109 0.00199 0.00031 0.00016 -0.00047 0.00031 0.00016 -0.00047 0.00042 -0.00062 0.00019 0.00042 -0.00062 0.00019 -0.00105 -0.00038 0.00142 -0.00105 -0.00038 0.00142 0.00011 0.00017 -0.00021 -0.00012 0.00011 0.00017 -0.00021 -0.00012 -0.00002 -0.00003 0.00005 0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00002 -0.00004 0.00018 0.00009 0.00002 -0.00005 0.00018 0.00009 -0.00016 -0.00011 -0.00012 -0.00006 0.00003 0.00004 0.00013 0.00014 0.00000 0.00001 0.00010 0.00010 0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00103 0.00341 0.00103 0.00341 -0.00032 -0.00047 -0.00032 -0.00047 -0.00020 -0.00148 -0.00020 -0.00148 -0.00145 -0.00095 -0.00095 -0.00082 -0.00082 0.00027 -0.00040 0.00027 -0.00040 -0.00112 -0.00028 -0.00112 -0.00028 -0.00047 -0.00047 0.00062 0.00062 0.00102 0.00102 0.00180 0.00180 0.00014 -0.00089 0.00076 0.00014 -0.00089 0.00076 -0.00228 -0.00183 0.00412 -0.00228 -0.00183 0.00412 -0.00112 -0.00105 0.00218 -0.00112 -0.00105 0.00218 0.00045 -0.00034 -0.00011 0.00045 -0.00034 -0.00011 0.00055 -0.00033 -0.00021 0.00055 -0.00033 -0.00021 -0.00097 -0.00096 0.00193 -0.00097 -0.00096 0.00193 0.00010 0.00016 -0.00020 -0.00011 0.00010 0.00016 -0.00020 -0.00011 -0.00002 -0.00003 0.00004 0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00002 -0.00004 0.00017 0.00008 0.00002 -0.00005 0.00017 0.00008 -0.00016 -0.00011 -0.00011 -0.00006 0.00004 0.00005 0.00014 0.00015 0.00001 0.00001 0.00010 0.00011 0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00001 3.39816 3.54289 3.39816 3.54289 3.42903 3.38384 3.42903 3.38384 2.58540 2.53273 2.58540 2.53273 2.66763 2.71519 2.71519 2.64268 2.64268 2.71131 2.06665 2.71131 2.06665 2.62569 2.06392 2.62569 2.06392 2.05750 2.05750 1.50691 1.50691 1.56786 1.56786 1.93394 1.93394 2.29806 1.92032 2.06481 2.29806 1.92032 2.06481 1.99880 2.09730 2.18709 1.99880 2.09730 2.18709 2.08252 1.93583 2.26484 2.08252 1.93583 2.26484 1.98440 2.14504 2.15374 1.98440 2.14504 2.15374 1.97680 2.15732 2.14906 1.97680 2.15732 2.14906 1.95989 2.07570 2.24760 1.95989 2.07570 2.24760 -3.14150 0.00012 -0.00014 3.14152 -3.14150 0.00011 -0.00014 3.14152 3.14158 -0.00002 0.00003 -3.14158 3.14158 -0.00002 0.00002 -3.14159 -3.14159 -0.00002 0.00012 -3.14154 3.14159 -0.00002 0.00012 -3.14154 3.14149 -0.00009 -0.00008 3.14153 3.14135 -0.00024 -0.00017 3.14143 3.14145 -0.00014 -0.00008 3.14152 0.00001 3.14158 -3.14159 -0.00002 0.00001 3.14159 -3.14159 -0.00001 0.00001 3.14158 -3.14156 0.00001 0.00001 3.14159 -3.14157 0.00001 -0.00003 3.14158 3.14159 0.00001 -0.00002 3.14159 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000918 0.000264 0.004800 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.511333e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 9 10 11 12 13 13 14 14 15 15 16 16 17 18 7 9 8 10 11 17 12 18 7 10 8 9 8 11 12 13 14 15 19 16 20 17 21 18 22 23 24 1.7977 1.873 1.7977 1.873 1.8147 1.7909 1.8147 1.7909 1.3682 1.341 1.3682 1.341 1.4124 1.4373 1.4373 1.3989 1.3989 1.4346 1.0938 1.4346 1.0938 1.39 1.0923 1.39 1.0923 1.089 1.089 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 8 11 12 7 8 1 1 5 2 2 6 1 1 6 2 2 5 3 3 9 4 4 10 11 11 15 12 12 16 13 13 17 14 14 18 3 3 15 4 4 16 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 17 18 10 9 5 8 8 6 7 7 6 11 11 5 12 12 9 13 13 10 14 14 15 19 19 16 20 20 17 21 21 18 22 22 15 23 23 16 24 24 86.3045 86.3045 89.773 89.773 110.7032 110.7032 131.661 110.0775 118.2615 131.661 110.0775 118.2615 114.6533 120.2715 125.0752 114.6533 120.2715 125.0752 119.3839 110.9748 129.6412 119.3839 110.9748 129.6412 113.6721 122.921 123.4069 113.6721 122.921 123.4069 113.2311 123.6245 123.1444 113.2311 123.6245 123.1444 112.349 118.9836 128.6674 112.349 118.9837 128.6674 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 9 9 7 7 10 10 8 8 17 17 11 11 18 18 12 12 10 10 7 7 9 9 8 8 1 1 5 5 1 1 6 6 2 2 5 5 3 3 9 9 4 4 10 10 11 11 19 19 12 12 20 20 13 13 21 21 14 14 22 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 9 9 8 8 10 10 11 11 17 17 12 12 18 18 7 7 10 10 8 8 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 8 6 11 6 7 5 12 9 13 15 23 10 14 16 24 1 8 2 12 2 7 1 11 2 6 2 6 3 13 3 13 4 14 4 14 15 19 15 19 16 20 16 20 17 21 17 21 18 22 18 22 3 23 3 23 4 24 4 -180.0003 -0.0021 0.003 180.0019 -180.0003 -0.0026 0.0035 180.0022 180.0003 0.0007 -0.001 -180.0002 180.0003 0.0005 -0.0008 -180.0002 -180.0008 0.0011 -0.0032 -180.0019 179.9988 0.0013 -0.003 -180.0018 180.0031 0.0011 0.0015 179.9996 179.9839 -0.0167 -0.0173 179.9821 179.9913 -0.009 -0.0101 179.9896 -0.0003 179.9975 -179.9998 -0.002 -0.0001 179.9984 -179.9998 -0.0013 -0.0005 179.9994 -179.9982 0.0016 -0.0006 179.9996 -179.999 0.0011 0.001 180.0001 180.0012 0.0003 0.0009 180.0003 180.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.4017999999998 AuxInfo=1/0/N:15,16,13,14,17,18,11,12,9,10,8,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6s7;s1s6;s2s5;s3s9;s4s10;s11;s12;s13;s14;s3s15;s4s16;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.126657 0.000000 4.421452 5.876662 0.000000 5.876663 4.421454 9.546702 0.000000 2.853842 2.641566 6.526974 3.094512 0.000000 2.641564 2.853841 3.094513 6.526973 3.635279 0.000000 1.721142 2.559477 5.159741 4.466032 1.381059 2.387238 0.000000 2.559477 1.721142 4.466032 5.159741 2.387239 1.381058 1.413225 0.000000 1.800071 3.915427 2.739387 6.936980 3.859909 1.328500 2.478851 2.215869 0.000000 3.915428 1.800073 6.936982 2.739386 1.328500 3.859909 2.215870 2.478852 4.484681 0.000000 2.792796 5.256942 1.744446 8.333497 5.243093 2.457260 3.867502 3.600215 1.426498 5.911159 0.000000 5.256943 2.792797 8.333497 1.744447 2.457259 5.243092 3.600215 3.867502 5.911158 1.426497 7.337644 0.000000 3.248192 6.459108 2.565843 9.096285 6.020890 3.756688 4.708230 4.752616 2.543927 6.880466 1.373273 8.294023 0.000000 6.459110 3.248194 9.096286 2.565844 3.756688 6.020890 4.752617 4.708231 6.880466 2.543927 8.294024 1.373274 9.354806 0.000000 4.674716 7.598051 2.553432 10.493734 7.406090 4.777674 6.066079 5.938854 3.738579 8.194384 2.342189 9.617867 1.437354 10.618801 0.000000 7.598051 4.674717 10.493734 2.553432 4.777673 7.406089 5.938853 6.066079 8.194383 3.738577 9.617867 2.342189 10.618799 1.437353 11.922139 0.000000 5.251391 7.465739 1.727585 10.834433 7.749988 4.620071 6.370704 5.934009 3.898601 8.346067 2.514402 9.767191 2.344164 10.633007 1.366376 12.000060 0.000000 7.465740 5.251393 10.834434 1.727584 4.620069 7.749988 5.934009 6.370704 8.346066 3.898601 9.767191 2.514403 10.633006 2.344165 12.000060 1.366377 12.231086 0.000000 2.987935 6.722306 3.621989 8.834788 5.841677 4.252641 4.643622 5.003787 2.933760 6.859428 2.185007 8.230964 1.082481 9.390791 2.209221 10.573105 3.352006 10.448268 0.000000 6.722308 2.987936 8.834789 3.621989 4.252641 5.841678 5.003788 4.643624 6.859429 2.933760 8.230965 2.185007 9.390791 1.082481 10.573106 2.209221 10.448269 3.352008 9.550133 0.000000 5.403392 8.597182 3.606484 11.276373 8.214909 5.806589 6.914015 6.912926 4.697738 9.087409 3.351158 10.501610 2.207592 11.553195 1.082247 12.825404 2.174310 12.832212 2.578036 11.556376 0.000000 8.597185 5.403395 11.276375 3.606484 5.806589 8.214910 6.912928 6.914017 9.087410 4.697739 10.501611 3.351159 11.553195 2.207593 12.825406 1.082248 12.832214 2.174312 11.556376 2.578037 13.754532 0.000000 6.324596 8.339980 2.468324 11.854041 8.780036 5.528087 7.399023 6.877078 4.920383 9.321329 3.567740 10.734658 3.385849 11.547008 2.198662 12.933512 1.077884 13.216620 4.346260 11.302818 2.645443 13.734496 0.000000 8.339981 6.324598 11.854041 2.468324 5.528086 8.780036 6.877078 7.399023 9.321328 4.920382 10.734658 3.567741 11.547007 3.385850 12.933512 2.198662 13.216620 1.077883 11.302817 4.346261 13.734494 2.645443 14.215565 0.000000 1.2723629 0.1148890 0.1053742 -14.03137 -9.99102 -9.99102 -9.97482 -9.97452 -9.95384 -9.95383 -9.93683 -9.93683 -9.92385 -9.92385 -9.92054 -9.92054 -7.74197 -7.74196 -7.73240 -7.73239 -5.76355 -5.76354 -5.75887 -5.75887 -5.75420 -5.75420 -5.75300 -5.75300 -5.74845 -5.74845 -5.74399 -5.74399 -0.94160 -0.90562 -0.84387 -0.84174 -0.78031 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2.511132 2.228868 0.000000 3.996509 1.873010 7.007732 2.814032 1.341050 3.879364 2.228868 2.511132 4.533471 0.000000 2.878928 5.324400 1.814736 8.419680 5.284458 2.465684 3.920677 3.613742 1.437318 5.970233 0.000000 5.324400 2.878928 8.419680 1.814736 2.465684 5.284458 3.613742 3.920678 5.970233 1.437318 7.407211 0.000000 3.318255 6.562831 2.658488 9.195697 6.091569 3.787081 4.787418 4.791199 2.566756 6.968891 1.398881 8.387730 0.000000 6.562831 3.318255 9.195696 2.658488 3.787081 6.091569 4.791199 4.787417 6.968891 2.566756 8.387730 1.398881 9.473911 0.000000 4.746243 7.694734 2.651934 10.594802 7.474450 4.820370 6.144531 5.981126 3.771309 8.281611 2.372031 9.712802 1.434623 10.740159 0.000000 7.694734 4.746243 10.594802 2.651934 4.820370 7.474450 5.981126 6.144531 8.281611 3.771309 9.712802 2.372031 10.740160 1.434623 12.044225 0.000000 5.354726 7.547374 1.790900 10.953331 7.821131 4.672631 6.454113 5.981117 3.946667 8.433971 2.544570 9.868658 2.358719 10.758523 1.390047 12.125647 0.000000 7.547374 5.354726 10.953330 1.790900 4.672631 7.821131 5.981117 6.454113 8.433971 3.946667 9.868658 2.544570 10.758523 2.358719 12.125647 1.390047 12.363808 0.000000 2.988823 6.805494 3.716360 8.887256 5.879677 4.247923 4.686203 5.008064 2.916446 6.914786 2.194667 8.286167 1.093837 9.472315 2.232177 10.657993 3.388387 10.535391 0.000000 6.805494 2.988823 8.887256 3.716360 4.247922 5.879677 5.008064 4.686203 6.914786 2.916446 8.286167 2.194667 9.472315 1.093837 10.657992 2.232177 10.535390 3.388387 9.596223 0.000000 5.489686 8.717883 3.705345 11.399798 8.312867 5.865324 7.019092 6.975950 4.748962 9.200957 3.400787 10.620834 2.233130 11.697209 1.092332 12.971991 2.187644 12.983842 2.641747 11.661860 0.000000 8.717883 5.489686 11.399798 3.705345 5.865324 8.312867 6.975950 7.019092 9.200957 4.748962 10.620834 3.400787 11.697209 2.233130 12.971991 1.092332 12.983842 2.187644 11.661860 2.641747 13.923654 0.000000 6.439122 8.415990 2.506680 11.981426 8.856655 5.587350 7.488419 6.928792 4.977371 9.412177 3.605680 10.840645 3.413677 11.675248 2.238275 13.061735 1.089034 13.354138 4.400520 11.391501 2.668482 13.888859 0.000000 8.415990 6.439123 11.981426 2.506680 5.587350 8.856655 6.928792 7.488420 9.412177 4.977371 10.840645 3.605680 11.675249 3.413677 13.061735 2.238275 13.354138 1.089034 11.391501 4.400520 13.888859 2.668482 14.358769 0.000000 1.1656349 0.1126564 0.1027279 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 24 24 24 1.00e+00 60 F 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= 9316 NPrTT= 45542 LenC2= 7258 LenP2D= 22230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.20D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2161.04893941036 -2161.04648696124 0.002452449117 -2161.44846112572 -0.401974164471 -2161.44166133828 0.006799787435 -2161.47579548834 -0.034134150064 -2161.48377243821 -0.007976949869 -2161.48398305410 -0.000210615890 -2161.48399695473 -0.000013900626 -2161.48400361357 -0.000006658840 -2161.48420756620 -0.000203952628 -2161.48420745355 0.000000112648 -2161.48420743451 0.000000019037 -2161.48420782374 -0.000000389224 -2161.48420784382 -0.000000020082 -2161.48420784444 -0.000000000618 -2161.48420784449 -0.000000000055 -2161.48420784450 -0.000000000009 -2161.48420784449 0.000000000011 -2161.48420784 18 2.155914851108e+03 -8.355946050578e+03 2.414074227941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399614. IVT= 171814 IEndB= 171814 NGot= 402653184 MDV= 84948771 LenX= 84948771 LenY= 84898154 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54902552e-06 2.18612264e-06 -2.55372356e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.017617952 0.046933148 0.000008225 -0.017618448 -0.046932708 0.000000926 -0.011409939 -0.051720252 0.000031806 0.011410498 0.051720286 0.000025354 0.014762059 0.013118691 0.000008411 -0.014761411 -0.013118866 0.000008348 -0.025061341 -0.013306649 -0.000004042 0.025060694 0.013306800 -0.000002534 0.001857752 -0.001537721 -0.000010813 -0.001856614 0.001537223 -0.000007085 -0.012154248 0.001747853 -0.000009111 0.012153191 -0.001747780 -0.000008218 0.018548314 0.015065034 -0.000003856 -0.018547849 -0.015064308 -0.000003198 -0.004150221 0.026751438 -0.000007243 0.004148873 -0.026751631 -0.000005692 0.015444344 -0.000396814 -0.000009323 -0.015444006 0.000395391 -0.000007843 -0.003969480 0.006356328 -0.000005741 0.003969389 -0.006356379 -0.000004839 0.006431925 0.002934164 -0.000000884 -0.006431159 -0.002933496 -0.000000162 0.004536064 -0.005444902 0.000004175 -0.004536338 0.005445151 0.000003340 0.051720286 0.015246923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2161.50537845944 -2161.50548283821 -0.000104378768 -2161.50544549318 0.000037345028 -2161.50550683833 -0.000061345149 -2161.50550944351 -0.000002605180 -2161.50550957374 -0.000000130228 -2161.50550963921 -0.000000065474 -2161.50550964060 -0.000000001385 -2161.50550964132 -0.000000000722 -2161.50550964146 -0.000000000139 -2161.50550964141 0.000000000046 -2161.50550964 11 2.154623175140e+03 -8.293873895726e+03 2.383950817444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399614. IVT= 171814 IEndB= 171814 NGot= 402653184 MDV= 84948771 LenX= 84948771 LenY= 84898154 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.138565 -88.138565 -88.132405 -88.132405 -14.033529 -14.033528 -9.995788 -9.995786 -9.979557 -9.979257 -9.961462 -9.961451 -9.945082 -9.945080 -9.930743 -9.930740 -9.927982 -9.927980 -7.739271 -7.739266 -7.733438 -7.733432 -5.761077 -5.761072 -5.757247 -5.757243 -5.755421 -5.755420 -5.750491 -5.750491 -5.750215 -5.750214 -5.745019 -5.745018 -0.930953 -0.898051 -0.822942 -0.821350 -0.759662 -0.738843 -0.718372 -0.694412 -0.689114 -0.688001 -0.643387 -0.601947 -0.556697 -0.548524 -0.526026 -0.511248 -0.507386 -0.490489 -0.480366 -0.446666 -0.433026 -0.415075 -0.403671 -0.401543 -0.380468 -0.375819 -0.375416 -0.374242 -0.357618 -0.357160 -0.352980 -0.330735 -0.328326 -0.322005 -0.319443 -0.290794 -0.269645 -0.266374 -0.245482 -0.241731 -0.241042 -0.238094 -0.229732 -0.190134 -0.117643 -0.085200 -0.048343 -0.036941 -0.031109 -0.022616 -0.019435 -0.001844 0.010485 0.010643 0.027439 0.029735 0.036879 0.056941 0.061601 0.109973 0.111595 0.123859 0.124019 0.134050 0.137835 0.160961 0.191199 0.204040 0.217903 0.225845 0.228053 0.238593 0.250317 0.255241 0.256211 0.264039 0.275881 0.277405 0.279706 0.286387 0.293551 0.300696 0.311982 0.326787 0.332867 0.336404 0.342780 0.349579 0.356065 0.366093 0.371782 0.373982 0.374352 0.387166 0.388085 0.393563 0.399729 0.401216 0.416441 0.420118 0.436343 0.439262 0.447170 0.456428 0.460912 0.466258 0.480194 0.503253 0.504303 0.515104 0.545469 0.546216 0.549157 0.555176 0.579789 0.579857 0.588540 0.590819 0.595149 0.597855 0.601202 0.603249 0.609464 0.643240 0.648651 0.656486 0.667527 0.675034 0.735654 0.735853 0.789397 0.836211 0.844056 0.847096 0.875076 0.882221 0.896972 0.910337 0.918667 0.934760 0.953558 0.959437 0.999823 1.027450 1.046825 1.093156 1.115412 1.120500 1.135120 1.161597 1.207864 1.210764 1.350007 1.358756 1.427798 1.469406 5.067508 5.070202 5.080680 5.084309 5.093150 5.104811 5.114518 5.132641 5.188200 5.224732 5.229810 5.239094 7.397502 7.459049 7.530360 7.534413 22.308957 22.385026 22.388235 22.446061 22.447304 22.555946 22.558506 22.604934 22.657229 22.661032 22.721391 22.726323 31.513652 31.522592 191.657997 191.720383 191.810510 191.813496 121.095834 121.095877 121.095874 121.095928 22.045798 22.046004 15.954656 15.954803 15.953410 15.952698 15.952851 15.954126 15.955411 15.955616 15.954867 15.955179 15.956065 15.956272 18.393357 18.393358 18.392807 18.392808 17.455562 17.455756 17.460297 17.460411 17.454781 17.454800 17.461006 17.461012 17.472042 17.472071 17.470880 17.470884 1.818922 1.931260 1.695460 1.710275 2.133973 2.099553 1.888579 1.733563 2.033655 2.067900 1.940868 1.842584 2.006415 1.637653 1.554811 1.585635 1.641441 1.493901 1.265148 1.549072 1.737223 1.134938 1.988764 1.538957 1.650729 1.142075 1.376642 1.426899 1.697690 1.675204 1.129411 1.287617 2.037298 1.931798 1.957337 1.656580 1.219775 1.990632 1.746131 1.624045 2.035372 1.811244 1.365508 1.465952 1.727964 1.810567 2.225205 1.703199 2.303945 2.324519 1.714796 2.050054 1.794717 2.322431 2.483151 1.658916 1.798994 2.266849 2.262709 1.269390 1.173943 1.299234 1.472552 1.344318 1.574054 1.668805 1.181115 1.520405 1.512336 1.263085 1.800209 1.383397 1.840735 1.353255 1.226252 1.331300 2.013340 1.319014 1.646344 1.842310 1.335648 1.663214 1.330784 1.667798 1.882777 1.505992 1.433084 1.652493 1.479318 2.030300 1.558280 2.013668 1.730997 1.562274 1.623397 2.227896 2.176262 2.224688 1.651072 2.269293 2.221802 2.490877 2.435143 1.546060 3.236189 2.719876 2.863568 2.509959 2.395087 3.299891 2.509752 2.449739 2.708003 2.550362 2.550304 2.100223 2.451179 1.777883 2.483995 2.617092 2.490945 2.514411 2.272379 2.230684 2.110279 2.338471 2.695158 2.538709 2.554387 2.407156 2.618821 2.642440 2.774800 2.833561 2.793386 2.691403 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0.50644 0.22352 0.50644 0.22352 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 S S S S N N C C C C C C C C C C C C H H H H H H 0.298623 0.298623 0.312584 0.312584 0.026812 0.026811 -0.224713 -0.224713 -0.163260 -0.163260 -0.084708 -0.084707 -0.288135 -0.288135 -0.136946 -0.136946 -0.516813 -0.516813 0.255755 0.255755 0.250769 0.250769 0.270032 0.270032 0.00000 -1.76800346e-07 2.35327956e-07 -1.00179426e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0003 0.0003 -87.1760 -129.7438 -138.8245 8.4571 0.0001 -0.0006 31.4055 -11.1624 -20.2431 8.4571 0.0001 -0.0006 -0.0022 0.0194 -0.0777 -0.0019 0.0045 -0.0134 -0.0011 0.0069 -0.0277 -0.0184 -9126.4900 -1215.6573 -163.6477 141.1299 -0.0355 242.2426 0.0051 -0.0597 0.0080 -1956.6969 -2213.3061 -246.3358 -0.0182 -0.0195 55.2559 0 -2161.5055096 5.587E-9 5.152E-4 23.3492005,-8.2989675,-15.050233,6.287674,0.0001098,-0.0004661 C01 [X(C12H6N2S4)] -0.0000002 0.0000002 -0.0001002 @ -0.000327641 0.000171371 0.000003734 0.000327617 -0.000171341 0.000004048 0.000203018 0.000749883 0.000000139 -0.000202991 -0.000749890 0.000000316 -0.000038421 -0.001211398 0.000004099 0.000038383 0.001211451 0.000004831 -0.000132682 -0.000194186 -0.000002655 0.000132729 0.000194177 -0.000002837 0.000753005 -0.002251146 -0.000005474 -0.000753006 0.002251063 -0.000005126 -0.000198526 0.000908073 -0.000001114 0.000198545 -0.000908032 -0.000000745 -0.000321834 -0.000303110 -0.000000187 0.000321818 0.000303080 -0.000000558 0.000163693 -0.000639342 0.000001328 -0.000163652 0.000639358 0.000001218 0.000139830 0.000250006 -0.000001306 -0.000139874 -0.000250000 -0.000001131 0.000077108 -0.000133214 0.000000807 -0.000077113 0.000133217 0.000000627 -0.000119963 -0.000033892 0.000000185 0.000119946 0.000033872 0.000000144 -0.000200026 -0.000039349 -0.000000183 0.000200038 0.000039348 -0.000000162 300.4017999999998 AuxInfo=1/0/N:15,16,13,14,17,18,11,12,9,10,8,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6s7;s1s6;s2s5;s3s9;s4s10;s11;s12;s13;s14;s3s15;s4s16;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000234197 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H6N2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.4017999999998 0 1 AuxInfo=1/0/N:15,16,13,14,17,18,11,12,9,10,8,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6s7;s1s6;s2s5;s3s9;s4s10;s11;s12;s13;s14;s3s15;s4s16;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8421.inp" -scrdir="/scratch/" chk=000234197-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002250 0.000518 0.007453 0.002040 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.275179e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.7943903365 224 504 224 78 78 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.4017999999998 AuxInfo=1/0/N:15,16,13,14,17,18,11,12,9,10,8,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6s7;s1s6;s2s5;s3s9;s4s10;s11;s12;s13;s14;s3s15;s4s16;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.290471 0.000000 4.575844 5.917486 0.000000 5.917486 4.575843 9.669633 0.000000 2.893738 2.720671 6.594594 3.135911 0.000000 2.720672 2.893739 3.135910 6.594595 3.625383 0.000000 1.797683 2.640050 5.244090 4.499765 1.368239 2.386856 0.000000 2.640051 1.797682 4.499765 5.244090 2.386856 1.368240 1.412416 0.000000 1.873011 3.996509 2.814032 7.007733 3.879364 1.341050 2.511133 2.228869 0.000000 3.996509 1.873009 7.007732 2.814033 1.341050 3.879364 2.228868 2.511132 4.533471 0.000000 2.878928 5.324399 1.814737 8.419680 5.284457 2.465683 3.920677 3.613742 1.437317 5.970232 0.000000 5.324400 2.878927 8.419681 1.814737 2.465684 5.284458 3.613742 3.920677 5.970233 1.437318 7.407210 0.000000 3.318256 6.562831 2.658489 9.195697 6.091569 3.787081 4.787418 4.791199 2.566756 6.968891 1.398882 8.387730 0.000000 6.562831 3.318254 9.195696 2.658489 3.787081 6.091569 4.791199 4.787417 6.968891 2.566756 8.387729 1.398881 9.473911 0.000000 4.746244 7.694734 2.651934 10.594803 7.474450 4.820370 6.144532 5.981126 3.771309 8.281611 2.372032 9.712803 1.434623 10.740160 0.000000 7.694733 4.746242 10.594802 2.651933 4.820370 7.474450 5.981126 6.144531 8.281611 3.771309 9.712802 2.372031 10.740160 1.434623 12.044225 0.000000 5.354726 7.547374 1.790900 10.953331 7.821131 4.672631 6.454113 5.981117 3.946667 8.433971 2.544570 9.868658 2.358719 10.758522 1.390047 12.125647 0.000000 7.547374 5.354726 10.953331 1.790900 4.672632 7.821131 5.981117 6.454113 8.433972 3.946668 9.868658 2.544570 10.758523 2.358720 12.125648 1.390047 12.363808 0.000000 2.988824 6.805494 3.716359 8.887256 5.879677 4.247922 4.686203 5.008064 2.916446 6.914786 2.194667 8.286167 1.093837 9.472315 2.232177 10.657992 3.388387 10.535391 0.000000 6.805494 2.988823 8.887256 3.716359 4.247922 5.879677 5.008063 4.686202 6.914786 2.916446 8.286166 2.194667 9.472315 1.093837 10.657992 2.232177 10.535390 3.388387 9.596222 0.000000 5.489687 8.717884 3.705345 11.399799 8.312867 5.865324 7.019093 6.975951 4.748962 9.200958 3.400788 10.620834 2.233130 11.697209 1.092332 12.971992 2.187644 12.983843 2.641747 11.661860 0.000000 8.717883 5.489686 11.399798 3.705344 5.865324 8.312867 6.975950 7.019092 9.200958 4.748962 10.620833 3.400787 11.697209 2.233130 12.971992 1.092332 12.983842 2.187644 11.661860 2.641747 13.923655 0.000000 6.439123 8.415990 2.506679 11.981427 8.856655 5.587350 7.488420 6.928792 4.977371 9.412177 3.605680 10.840645 3.413677 11.675248 2.238275 13.061735 1.089034 13.354138 4.400520 11.391500 2.668482 13.888859 0.000000 8.415990 6.439123 11.981427 2.506679 5.587351 8.856656 6.928792 7.488420 9.412178 4.977372 10.840645 3.605680 11.675249 3.413678 13.061736 2.238275 13.354138 1.089034 11.391501 4.400520 13.888860 2.668482 14.358769 0.000000 C12H6N2S4 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 0 300.4017999999998 AuxInfo=1/0/N:15,16,13,14,17,18,11,12,9,10,8,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6s7;s1s6;s2s5;s3s9;s4s10;s11;s12;s13;s14;s3s15;s4s16;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1656350 0.1126564 0.1027279 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= 9316 NPrTT= 45542 LenC2= 7258 LenP2D= 22230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.20D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2161.08021879667 -2161.03083180306 0.049386993615 -2161.46862789134 -0.437796088281 -2161.44852822759 0.020099663750 -2161.49043328262 -0.041905055034 -2161.50495719766 -0.014523915037 -2161.50523001740 -0.000272819741 -2161.50527646352 -0.000046446122 -2161.50528837705 -0.000011913531 -2161.50551627947 -0.000227902416 -2161.50551573141 0.000000548058 -2161.50551632824 -0.000000596827 -2161.50551654484 -0.000000216604 -2161.50551659418 -0.000000049340 -2161.50551659528 -0.000000001098 -2161.50551659540 -0.000000000126 -2161.50551659540 0.000000000003 -2161.50551660 17 2.154623122912e+03 -8.293873730043e+03 2.383950700199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399974. IVT= 172174 IEndB= 172174 NGot= 402653184 MDV= 84948411 LenX= 84948411 LenY= 84897794 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323235430. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.52D-14 1.33D-09 XBig12= 3.46D+03 5.59D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.52D-14 1.33D-09 XBig12= 5.34D+02 6.53D+00. 72 vectors produced by pass 2 Test12= 1.52D-14 1.33D-09 XBig12= 2.44D+00 1.98D-01. 72 vectors produced by pass 3 Test12= 1.52D-14 1.33D-09 XBig12= 6.49D-03 1.04D-02. 69 vectors produced by pass 4 Test12= 1.52D-14 1.33D-09 XBig12= 5.02D-06 2.43D-04. 29 vectors produced by pass 5 Test12= 1.52D-14 1.33D-09 XBig12= 9.14D-10 4.00D-06. 2 vectors produced by pass 6 Test12= 1.52D-14 1.33D-09 XBig12= 7.65D-14 3.04D-08. 1 vectors produced by pass 7 Test12= 1.52D-14 1.33D-09 XBig12= 2.11D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 389 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 577.810 -11.818 201.538 0.004 0.002 72.087 1282.863 -24.419 560.831 0.008 0.005 107.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271.800S 2017-12-15T16:41:22.000+01:00 -88.13857 -88.13856 -88.13240 -88.13240 -14.03353 -14.03353 -9.99579 -9.99579 -9.97956 -9.97926 -9.96147 -9.96145 -9.94508 -9.94508 -9.93074 -9.93074 -9.92798 -9.92798 -7.73927 -7.73927 -7.73344 -7.73343 -5.76108 -5.76107 -5.75725 -5.75724 -5.75542 -5.75542 -5.75049 -5.75049 -5.75021 -5.75021 -5.74502 -5.74502 -0.93095 -0.89805 -0.82295 -0.82135 -0.75966 -0.73884 -0.71837 -0.69441 -0.68911 -0.68800 -0.64339 -0.60195 -0.55670 -0.54853 -0.52603 -0.51125 -0.50739 -0.49049 -0.48037 -0.44667 -0.43303 -0.41507 -0.40367 -0.40154 -0.38047 -0.37582 -0.37542 -0.37424 -0.35762 -0.35716 -0.35298 -0.33074 -0.32833 -0.32201 -0.31944 -0.29079 -0.26965 -0.26638 -0.24548 -0.24173 -0.24104 -0.23809 -0.22973 -0.19014 -0.11764 -0.08520 -0.04835 -0.03694 -0.03111 -0.02262 -0.01943 -0.00185 0.01048 0.01064 0.02744 0.02974 0.03688 0.05693 0.06160 0.10997 0.11160 0.12386 0.12402 0.13405 0.13784 0.16096 0.19122 0.20404 0.21790 0.22585 0.22805 0.23859 0.25032 0.25526 0.25621 0.26404 0.27588 0.27741 0.27971 0.28639 0.29355 0.30069 0.31198 0.32677 0.33286 0.33641 0.34278 0.34958 0.35606 0.36609 0.37178 0.37398 0.37435 0.38716 0.38809 0.39356 0.39973 0.40122 0.41645 0.42012 0.43634 0.43927 0.44717 0.45642 0.46091 0.46626 0.48019 0.50325 0.50430 0.51510 0.54547 0.54622 0.54916 0.55517 0.57979 0.57985 0.58854 0.59082 0.59516 0.59786 0.60120 0.60325 0.60946 0.64324 0.64866 0.65649 0.66752 0.67504 0.73565 0.73585 0.78939 0.83620 0.84405 0.84709 0.87507 0.88221 0.89698 0.91034 0.91866 0.93477 0.95357 0.95945 0.99982 1.02744 1.04686 1.09318 1.11542 1.12050 1.13513 1.16160 1.20786 1.21076 1.35001 1.35876 1.42780 1.46942 5.06750 5.07020 5.08067 5.08430 5.09314 5.10481 5.11452 5.13264 5.18820 5.22473 5.22981 5.23910 7.39750 7.45904 7.53036 7.53441 22.30896 22.38503 22.38823 22.44606 22.44730 22.55595 22.55851 22.60493 22.65723 22.66103 22.72139 22.72632 31.51365 31.52259 191.65800 191.72038 191.81051 191.81349 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 S S S S N N C C C C C C C C C C C C H H H H H H 0.298606 0.298607 0.312569 0.312569 0.026800 0.026800 -0.224748 -0.224748 -0.163209 -0.163211 -0.084722 -0.084722 -0.288077 -0.288077 -0.136975 -0.136975 -0.516782 -0.516782 0.255741 0.255741 0.250775 0.250775 0.270022 0.270022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S S N N C C C C C C C C C C C C 0.298606 0.298607 0.312569 0.312569 0.026800 0.026800 -0.224748 -0.224748 -0.163209 -0.163211 -0.084722 -0.084722 -0.032336 -0.032336 0.113800 0.113800 -0.246760 -0.246760 0.00000 -1.42033024e-06 -1.32651718e-06 1.01035062e-04 5.77809938e+02 -1.18181232e+01 2.01538309e+02 3.91816240e-03 2.04052677e-03 7.20872569e+01 0.0015 0.0024 0.0024 2.2101 6.3236 12.4272 34.2251 39.3924 49.8130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2251 39.3924 49.7583 59.9271 97.7302 105.2984 170.5057 196.3192 204.0795 244.6648 246.4157 304.8023 326.7947 338.3038 436.6528 449.2139 456.3903 475.6412 546.1813 556.8066 563.3516 575.3192 589.6620 613.9213 645.1726 650.2695 668.4013 684.1393 684.4472 704.9694 705.3400 727.7048 754.3078 803.1186 823.1426 829.8611 830.1467 846.0922 914.4975 914.5513 921.7998 1059.8659 1061.0961 1086.9496 1086.9701 1162.3465 1182.1751 1221.2284 1223.0501 1273.1360 1318.8617 1330.8489 1361.7088 1373.7260 1437.7570 1444.8986 1466.7337 1471.6261 1559.9029 1572.1542 3166.0991 3166.1340 3187.8803 3187.9212 3234.4186 3234.4215 9.4177 5.8893 9.1876 7.4420 6.8764 10.0813 7.5475 11.5651 8.5319 12.6563 7.0975 11.8411 12.8506 8.5823 28.3545 6.1822 13.1293 5.8053 4.2618 14.0426 3.3837 15.4820 4.9347 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