Gaussian 09 GINC-KIMIK2033 CBGUSER 000074054 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 159.55199999999996 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s5;s3s4;s6;s7s9;s1s2s3;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17562.inp" -scrdir="/scratch/" chk=000074054.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 11 5 11 8 11 5 6 8 7 9 12 10 13 14 10 15 16 1.709 1.3445 1.3486 1.3463 1.3426 1.4044 1.4057 1.392 1.3927 1.3913 1.0873 1.398 1.0885 1.0862 1.3905 1.0856 1.0862 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 5 8 5 5 6 2 2 4 4 4 9 5 5 10 3 3 4 6 6 10 7 7 9 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 6 8 8 4 7 7 9 12 12 10 13 13 4 14 14 10 15 15 9 16 16 2 3 3 116.7122 114.634 120.9629 116.154 122.8831 121.4576 120.7252 117.8172 120.0145 120.6773 119.3082 121.5623 119.7968 118.6409 123.9272 114.6128 121.46 119.5495 120.2276 120.2229 120.0936 119.8732 120.0332 116.3788 116.5063 127.1149 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 11 11 5 5 11 11 8 8 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 12 12 5 5 13 13 6 6 15 15 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 5 5 11 11 8 8 11 11 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 4 7 1 3 4 14 1 2 2 7 2 7 9 12 9 12 3 14 3 14 10 13 10 13 10 15 10 15 9 16 9 16 7 16 7 16 0.0096 -179.9897 -179.9419 -0.0119 0.0001 179.9906 179.9369 0.007 -179.9949 0.0044 -0.0036 179.9957 -0.0047 179.9966 -179.9954 0.006 -0.0015 -179.9914 179.9896 -0.0003 179.9949 -0.0038 -0.0044 179.9968 0.0048 -179.9986 -179.9966 0.0001 0.0046 179.9998 -179.9966 -0.0014 -0.0047 -179.9999 179.9987 0.0035 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 89 100 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 3035 LenP2D= 10967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.65D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02076 0.02096 0.02119 0.02144 0.02150 0.02169 0.02172 0.02194 0.02209 0.02259 0.02341 0.02414 0.02419 0.14230 0.16000 0.16007 0.16029 0.16076 0.18698 0.22052 0.22684 0.23661 0.24672 0.25119 0.25543 0.29915 0.35004 0.35133 0.35269 0.35295 0.35355 0.40374 0.41999 0.44755 0.45181 0.46013 0.47108 0.47454 0.50612 0.52827 0.55387 0.59172 RFO step: Lambda=-7.80414538D-06. 1 2 3 0.00122155 0.00000271 0.00000000 0.00000264 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.42564 2.63166 2.51479 2.54888 2.60214 2.73912 2.70202 2.71140 2.70031 2.63975 2.07211 2.64160 2.06691 2.07345 2.70981 2.06948 2.07043 2.02569 2.01304 2.09055 2.02499 2.16765 2.10832 2.08954 2.08532 2.08966 2.08316 2.11036 2.08592 2.06279 2.13448 2.14678 2.03017 2.10624 2.10112 2.09881 2.08325 2.11381 2.08986 2.07952 2.03754 1.99809 2.24755 -0.00027 3.14123 3.14008 0.00095 0.00043 -3.14118 -3.14021 -0.00104 3.14146 -0.00004 -0.00020 3.14148 0.00003 3.14158 -3.14149 0.00006 0.00011 -3.14146 -3.14156 0.00005 -3.14148 0.00010 0.00003 -3.14159 0.00000 3.14156 -3.14155 0.00001 0.00000 -3.14158 -3.14157 0.00003 -0.00002 3.14157 -3.14158 0.00001 0.00042 0.00016 -0.00059 -0.00019 0.00015 -0.00116 -0.00030 -0.00027 -0.00088 0.00025 -0.00010 0.00035 0.00001 -0.00009 -0.00055 -0.00009 -0.00018 0.00016 -0.00030 0.00009 0.00041 -0.00050 -0.00028 -0.00002 0.00030 -0.00014 0.00024 -0.00010 0.00001 0.00021 -0.00022 -0.00002 -0.00009 0.00010 -0.00003 -0.00005 0.00009 -0.00023 0.00008 0.00015 0.00009 -0.00012 0.00003 0.00002 0.00002 0.00010 -0.00006 -0.00003 -0.00003 -0.00009 0.00007 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -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 0.00282 0.00095 -0.00129 -0.00014 0.00031 -0.00081 -0.00014 0.00023 -0.00021 -0.00029 -0.00004 -0.00024 -0.00008 -0.00001 -0.00016 -0.00011 -0.00004 -0.00018 -0.00061 -0.00026 0.00003 0.00023 -0.00014 -0.00029 0.00043 0.00006 -0.00032 0.00026 -0.00016 -0.00072 0.00088 0.00023 0.00045 -0.00068 0.00009 0.00038 -0.00046 -0.00016 0.00063 -0.00047 0.00022 -0.00089 0.00066 -0.00004 -0.00005 -0.00022 0.00013 0.00006 0.00006 0.00020 -0.00014 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00004 -0.00052 -0.00033 0.00031 -0.00230 -0.00053 -0.00053 -0.00179 0.00082 -0.00022 0.00097 0.00009 -0.00023 -0.00083 -0.00015 -0.00045 0.00058 -0.00080 0.00025 0.00160 -0.00184 -0.00124 0.00036 0.00089 -0.00061 0.00150 -0.00089 -0.00014 0.00175 -0.00161 -0.00030 -0.00075 0.00105 0.00024 -0.00080 0.00055 -0.00063 -0.00020 0.00083 0.00017 -0.00032 0.00016 0.00078 0.00107 0.00448 -0.00284 -0.00129 -0.00127 -0.00408 0.00311 0.00037 0.00009 0.00062 0.00034 -0.00006 0.00009 -0.00034 -0.00019 -0.00034 -0.00035 -0.00007 -0.00009 -0.00033 -0.00027 -0.00005 0.00001 0.00001 0.00010 -0.00015 -0.00005 0.00000 -0.00003 -0.00006 -0.00009 0.00003 0.00005 -0.00007 -0.00004 0.00316 0.00091 -0.00182 -0.00047 0.00062 -0.00311 -0.00067 -0.00030 -0.00200 0.00054 -0.00025 0.00073 0.00001 -0.00024 -0.00098 -0.00026 -0.00049 0.00041 -0.00141 -0.00001 0.00163 -0.00162 -0.00139 0.00007 0.00132 -0.00055 0.00117 -0.00063 -0.00030 0.00104 -0.00074 -0.00006 -0.00030 0.00036 0.00033 -0.00042 0.00009 -0.00079 0.00043 0.00035 0.00039 -0.00122 0.00082 0.00074 0.00101 0.00426 -0.00271 -0.00122 -0.00121 -0.00388 0.00296 0.00035 0.00008 0.00060 0.00033 -0.00006 0.00008 -0.00033 -0.00019 -0.00033 -0.00034 -0.00007 -0.00008 -0.00032 -0.00026 -0.00005 0.00000 0.00001 0.00010 -0.00014 -0.00005 0.00000 -0.00003 -0.00006 -0.00009 0.00002 0.00005 -0.00007 -0.00004 3.42880 2.63257 2.51297 2.54841 2.60276 2.73601 2.70134 2.71110 2.69831 2.64029 2.07186 2.64233 2.06693 2.07321 2.70883 2.06923 2.06994 2.02610 2.01163 2.09053 2.02662 2.16603 2.10694 2.08961 2.08664 2.08911 2.08433 2.10974 2.08562 2.06383 2.13374 2.14672 2.02987 2.10660 2.10145 2.09839 2.08335 2.11302 2.09030 2.07987 2.03793 1.99687 2.24838 0.00047 -3.14094 -3.13885 -0.00176 -0.00079 3.14080 3.13910 0.00193 -3.14137 0.00005 0.00040 -3.14137 -0.00004 -3.14153 3.14137 -0.00012 -0.00022 3.14138 3.14156 -0.00003 3.14139 -0.00017 -0.00003 -3.14158 0.00001 -3.14152 3.14150 -0.00003 0.00000 3.14157 3.14155 -0.00006 0.00001 -3.14157 3.14154 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001162 0.000238 0.006357 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.414146e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 11 5 11 8 11 5 6 8 7 9 12 10 13 14 10 15 16 1.8128 1.3926 1.3308 1.3488 1.377 1.4495 1.4298 1.4348 1.4289 1.3969 1.0965 1.3979 1.0938 1.0972 1.434 1.0951 1.0956 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002 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 5 8 5 5 6 2 2 4 4 4 9 5 5 10 3 3 4 6 6 10 7 7 9 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 6 8 8 4 7 7 9 12 12 10 13 13 4 14 14 10 15 15 9 16 16 2 3 3 116.0635 115.3388 119.7796 116.0231 124.1973 120.7979 119.722 119.4801 119.7288 119.3563 120.9149 119.5142 118.1894 122.2965 123.0014 116.3202 120.6785 120.3852 120.2531 119.3617 121.1121 119.7403 119.1475 116.7426 114.482 128.7752 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 11 11 5 5 11 11 8 8 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 12 12 5 5 13 13 6 6 15 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 5 5 11 11 8 8 11 11 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 4 7 1 3 4 14 1 2 2 7 2 7 9 12 9 12 3 14 3 14 10 13 10 13 10 15 10 15 9 16 9 16 7 16 7 -0.0154 -180.0206 -180.0869 0.0546 0.0244 180.0235 180.0795 -0.0594 -180.0074 -0.0022 -0.0116 -180.0064 0.0014 -180.001 180.006 0.0036 0.0064 180.0074 180.0021 0.003 180.0066 0.0055 0.0015 -179.9997 0.0001 -180.0017 180.0025 0.0007 0.0001 180.0006 180.0013 0.0018 -0.0009 -180.0014 180.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 159.55199999999996 AuxInfo=1/0/N:9,10,6,7,8,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s5;s3s4;s6;s7s9;s1s2s3;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.605297 0.000000 2.602247 2.409684 0.000000 4.392661 2.398133 2.417045 0.000000 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0.000000 4.774688 3.889888 2.082201 2.206596 3.459086 2.808458 4.679577 1.097224 4.192944 4.955256 3.292828 2.612656 5.607300 0.000000 7.828252 5.330274 5.876809 3.442249 3.937701 2.166122 3.446936 4.690443 1.095124 2.189873 6.041478 2.512000 4.366374 4.923688 0.000000 7.286276 4.598306 6.145911 3.926741 3.437304 3.438757 2.161932 5.358920 2.187944 1.095625 5.733340 4.351496 2.525919 6.036397 2.504569 0.000000 2.7342983 0.5874514 0.4835607 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 3022 LenP2D= 10860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.25D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -876.587356264866 -876.573920520535 0.013435744331 -876.715837648453 -0.141917127918 -876.712715230866 0.003122417588 -876.749100245224 -0.036385014359 -876.752925026785 -0.003824781561 -876.753197231021 -0.000272204236 -876.753244882253 -0.000047651232 -876.753251818219 -0.000006935966 -876.753238805354 0.000013012865 -876.753238413232 0.000000392122 -876.753238956069 -0.000000542838 -876.753239018126 -0.000000062056 -876.753239029095 -0.000000010970 -876.753239030609 -0.000000001513 -876.753239030618 -0.000000000009 -876.753239030629 -0.000000000011 -876.753239030635 -0.000000000006 -876.753239031 18 8.743453361818e+02 -3.301600761906e+03 9.309482114488e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95902458e+00 -5.03515970e-01 1.58778875e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.044296713 0.015850513 -0.000006884 0.037948260 0.011673075 -0.000034006 -0.001287191 -0.023083963 -0.000024045 -0.010417386 -0.017903027 -0.000002847 -0.011195349 0.005600312 -0.000013515 -0.016797592 -0.007431390 0.000014745 -0.025979136 0.029478251 -0.000002677 0.022179600 -0.024223855 -0.000025625 -0.005785990 -0.026652863 -0.000004351 0.010382603 0.024937488 0.000008521 -0.036722710 0.020257856 0.000087286 0.001491142 -0.006482286 0.000001456 0.004473869 0.003447954 -0.000003069 -0.002992078 -0.007391349 0.000007167 -0.005831210 -0.002718397 -0.000000414 -0.003763544 0.004641681 -0.000001743 0.044296713 0.015356421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.767376611000 -876.767496141628 -0.000119530629 -876.767462356599 0.000033785029 -876.767507500072 -0.000045143473 -876.767509182845 -0.000001682773 -876.767509244234 -0.000000061389 -876.767509272990 -0.000000028755 -876.767509274991 -0.000000002001 -876.767509275538 -0.000000000547 -876.767509275578 -0.000000000040 -876.767509275580 -0.000000000003 -876.767509276 11 8.734977488402e+02 -3.274230135711e+03 9.178087354922e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 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 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 -100.704529 -14.034592 -14.031605 -10.027906 -9.979084 -9.978955 -9.953904 -9.943920 -9.942338 -9.940604 -9.934917 -9.183590 -7.009555 -6.996143 -6.994537 -0.941474 -0.849198 -0.811965 -0.774101 -0.723395 -0.702193 -0.629755 -0.599905 -0.578251 -0.518275 -0.494300 -0.474306 -0.434689 -0.422682 -0.417608 -0.409424 -0.390125 -0.357199 -0.353159 -0.342692 -0.319471 -0.288806 -0.273762 -0.270136 -0.259263 -0.237277 -0.220590 -0.118826 -0.083142 -0.049743 -0.011886 0.005344 0.080390 0.093596 0.102913 0.108868 0.113559 0.133703 0.156692 0.171533 0.188024 0.204881 0.219402 0.228672 0.229367 0.254300 0.269386 0.270293 0.292397 0.303172 0.307419 0.322300 0.330164 0.333781 0.339853 0.354668 0.365278 0.374473 0.390635 0.395716 0.403425 0.408414 0.409170 0.421371 0.463901 0.492157 0.506693 0.534799 0.550701 0.561246 0.575831 0.598279 0.605533 0.642920 0.673397 0.674355 0.687739 0.700532 0.701897 0.714902 0.749881 0.782213 0.849295 0.879311 0.911377 0.930624 0.944072 0.969197 1.005303 1.074886 1.105352 1.136534 1.168285 1.219679 1.260354 1.404765 1.415267 1.452319 5.874532 5.898342 5.905698 8.817437 22.259760 22.412155 22.481050 22.538862 22.568628 22.639706 22.650039 22.736856 31.480431 31.513088 217.720565 137.016793 22.045700 22.045071 15.956867 15.953983 15.954526 15.952965 15.954734 15.956015 15.955899 15.954291 21.397991 20.478478 20.496847 20.498613 1.846107 2.076652 1.728861 2.441660 1.780182 1.902524 1.736278 1.879825 1.477155 1.375793 1.733873 1.333563 1.430013 1.406161 1.135379 1.390122 1.806830 1.528861 1.135663 1.399506 1.361284 1.650501 2.053262 2.382529 1.566882 1.593360 1.977274 1.629630 1.676075 1.532332 3.019945 1.911139 1.226618 1.921435 1.279625 1.297192 1.201156 1.278263 1.780244 1.369560 1.403637 1.545021 1.344583 1.286906 1.740262 1.453652 1.430873 1.303372 1.349748 1.712715 1.840168 1.823020 1.744155 1.400922 1.753604 1.416972 2.183343 1.972730 2.679281 1.497291 2.331835 1.517841 2.010759 2.290463 2.554904 1.540592 2.865124 2.478347 2.040161 2.769306 2.173470 2.831978 2.265660 2.515252 2.921917 2.452168 2.210546 2.819158 2.801156 2.173032 2.707935 2.586781 2.540024 2.743555 2.723602 2.906919 2.725967 2.820959 2.947176 3.095185 2.973614 3.119757 2.631328 2.954918 2.779613 3.543656 3.765489 3.467901 16.518306 16.516451 16.582224 34.865239 57.410349 57.400498 57.408758 57.399732 57.407675 57.397110 57.395659 57.380242 80.070417 80.068759 561.934148 8.734977488402D+02 PT315.400S Tue Jun 6 20:49:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N C C C C C C C C H H H H H 0.070291 0.053410 0.090281 0.351569 0.100159 -0.357673 -0.327609 -0.391032 -0.242415 -0.206339 -0.410749 0.244810 0.268719 0.264757 0.245239 0.246583 0.00000 -9.97896 -9.95390 -9.94392 -9.94234 -9.94060 -9.93492 -9.18359 -7.00956 -6.99614 -6.99454 -0.94147 -0.84920 -0.81197 -0.77410 -0.72340 -0.70219 -0.62975 -0.59991 -0.57825 -0.51828 -0.49430 -0.47431 -0.43469 -0.42268 -0.41761 -0.40942 -0.39012 -0.35720 -0.35316 -0.34269 -0.31947 -0.28881 -0.27376 -0.27014 -0.25926 -0.23728 -0.22059 -0.11883 -0.08314 -0.04974 -0.01189 0.00534 0.08039 0.09360 0.10291 0.10887 0.11356 0.13370 0.15669 0.17153 0.18802 0.20488 0.21940 0.22867 0.22937 0.25430 0.26939 0.27029 0.29240 0.30317 0.30742 0.32230 0.33016 0.33378 0.33985 0.35467 0.36528 0.37447 0.39063 0.39572 0.40342 0.40841 0.40917 0.42137 0.46390 0.49216 0.50669 0.53480 0.55070 0.56125 0.57583 0.59828 0.60553 0.64292 0.67340 0.67435 0.68774 0.70053 0.70190 0.71490 0.74988 0.78221 0.84930 0.87931 0.91138 0.93062 0.94407 0.96920 1.00530 1.07489 1.10535 1.13653 1.16828 1.21968 1.26035 1.40476 1.41527 1.45232 5.87453 5.89834 5.90570 8.81744 22.25976 22.41215 22.48105 22.53886 22.56863 22.63971 22.65004 22.73686 31.48043 31.51309 217.72056 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 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 -100.70453 -14.03459 -14.03160 -10.02791 -9.97908 -9.97896 -9.95390 -9.94392 -9.94234 -9.94060 -9.93492 -9.18359 -7.00956 -6.99614 -6.99454 -0.94147 -0.84920 -0.81197 -0.77410 -0.72340 -0.70219 -0.62975 -0.59991 -0.57825 -0.51828 -0.49430 -0.47431 -0.43469 -0.42268 -0.41761 -0.40942 -0.39012 -0.35720 -0.35316 -0.34269 -0.31947 -0.28881 -0.27376 -0.27014 -0.25926 -0.23728 -0.22059 -0.11883 -0.08314 -0.04974 -0.01189 0.00534 0.08039 0.09360 0.10291 0.10887 0.11356 0.13370 0.15669 0.17153 0.18802 0.20488 0.21940 0.22867 0.22937 0.25430 0.26939 0.27029 0.29240 0.30317 0.30742 0.32230 0.33016 0.33378 0.33985 0.35467 0.36528 0.37447 0.39063 0.39572 0.40342 0.40841 0.40917 0.42137 0.46390 0.49216 0.50669 0.53480 0.55070 0.56125 0.57583 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0.08884 0.00017 0.02942 -0.06690 -0.01155 -0.00408 -0.06944 -0.21011 0.09902 0.07402 -0.03969 0.09538 -0.09383 0.61610 -0.08715 -0.69630 -0.85295 0.02275 -0.33554 0.52435 0.12816 0.62769 0.00002 0.00085 -0.00145 0.01456 0.02010 0.00030 -0.00862 0.00779 0.00752 0.00078 0.00121 0.01294 -0.00037 -0.00102 0.00277 0.00005 0.00013 0.00067 0.00113 -0.00053 0.00021 -0.00099 -0.00045 0.00170 0.00182 0.00167 0.00131 0.00001 0.00000 -0.00020 -0.00278 -0.00095 -0.00076 -0.00203 0.00674 0.00450 -0.00557 -0.00290 0.00248 -0.03442 0.02103 0.01679 -0.10948 0.00769 0.00000 0.05782 -0.03168 -0.13197 -0.00016 0.12703 -0.00001 0.00003 0.00054 -0.01814 -0.00002 0.00005 -0.02329 -0.00001 -0.00009 0.00005 -0.09635 -0.00071 -0.77007 -0.00009 0.16883 -0.15269 0.65824 -0.49058 -0.06590 -0.39241 0.83520 0.34089 -0.54450 -0.00176 -0.67026 -0.30754 0.07155 0.00066 0.00051 -0.51793 1.13146 0.56534 -0.12294 -0.00005 2.35635 -0.00050 0.30212 0.42983 -0.21967 -0.00122 0.28554 -0.02860 -1.44751 0.52917 -0.24137 -0.00051 0.81390 1.11498 -0.00038 -0.63031 -2.58799 -1.47862 -1.50783 0.39016 -0.20348 0.00871 0.98971 0.00152 0.17861 0.06821 -0.04808 -0.15809 -0.67146 0.10441 -1.44164 -0.42130 -0.16696 -0.11131 1.00169 -1.33926 0.60204 2.03686 2.82555 0.22780 1.16818 -2.10519 -0.40387 -1.78988 -0.00014 0.01907 -0.00760 -0.09244 -0.06957 -0.04484 0.09300 -0.05753 -0.05102 -0.05225 -0.03852 -0.03748 -0.01090 -0.04339 -0.01923 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97495 1.00978 1.09774 0.90647 1.78406 1.80161 1.80150 0.22858 0.22709 0.22780 0.68673 0.91245 0.90289 0.59383 0.91007 0.95916 1.15976 0.83027 0.88884 0.74504 0.92143 1.15426 0.85081 -0.13005 0.24452 0.27559 1.15981 0.83027 0.89520 0.73416 1.08269 0.99455 0.83743 0.11458 -0.00674 0.28118 1.17432 0.81393 0.75665 0.40812 0.92722 0.91238 0.78249 -0.09899 -0.24126 0.22343 1.17440 0.81388 0.76815 0.38704 0.87744 0.92288 0.77259 -0.05487 0.03358 0.21496 1.17439 0.81404 0.75467 0.55680 0.90955 0.94877 0.75098 0.03901 0.16169 0.23593 1.17440 0.81404 0.75710 0.54625 0.91298 0.94961 0.74777 0.01473 0.17526 0.22187 1.17445 0.81401 0.77345 0.51877 0.87873 0.97238 0.71925 0.13513 0.17595 0.20387 1.17442 0.81415 0.75679 0.53904 0.94640 0.90979 0.74591 0.12987 -0.01941 0.23777 1.17444 0.81413 0.76007 0.53236 0.94008 0.92156 0.73203 0.07430 0.01302 0.23670 1.17440 0.81429 0.76928 0.53450 0.83732 0.87899 0.81249 0.05943 0.26105 0.22560 0.51292 0.24558 0.51013 0.21976 0.51351 0.22635 0.51429 0.24710 0.51409 0.24521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N C C C C C C C C H H H H H 0.007444 0.059531 0.076881 0.341718 0.089939 -0.345832 -0.313993 -0.365982 -0.234719 -0.198697 -0.367354 0.241494 0.270118 0.260146 0.238603 0.240704 0.00000 -2.18170329e+00 -5.39071745e-01 4.56186439e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5453 -1.3702 0.0001 5.7121 -71.4686 -65.2822 -72.2059 -0.2779 0.0007 -0.0005 -1.8164 4.3700 -2.5536 -0.2779 0.0007 -0.0005 -132.8386 -25.9577 0.0170 -45.2322 3.2215 -0.0025 -16.8268 -5.0327 0.0028 -0.0011 -2136.0336 -518.0792 -77.1229 -39.4172 0.0902 -70.9818 0.0372 0.1323 0.0407 -462.4125 -400.7906 -117.6025 -0.0023 0.0380 -19.7221 0 -876.7675093 5.514E-9 5.005E-4 -1.3504532,3.2490051,-1.8985519,-0.2066073,0.0005324,-0.0003638 C01 [X(C8H5Cl1N2)] -2.1817033 -0.5390717 0.0000456 @ 0.000420360 0.000073725 0.000059507 0.000571761 -0.000568245 0.000062903 0.000031889 -0.000372167 0.000084657 0.000576401 0.001461786 0.000001751 -0.001536304 -0.000572449 0.000032003 0.000721800 -0.000535463 -0.000008750 0.001409145 -0.000525728 -0.000005140 -0.000421611 -0.000029014 0.000012238 -0.000098428 0.000745099 -0.000001005 -0.000747793 -0.000367345 -0.000003858 -0.000941393 0.000540539 -0.000230145 -0.000151532 0.000125965 0.000001051 -0.000196859 0.000049020 0.000001232 0.000092758 0.000082361 -0.000009794 0.000107561 -0.000028361 0.000001894 0.000162245 -0.000079723 0.000001457 159.55199999999996 AuxInfo=1/0/N:9,10,6,7,8,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s5;s3s4;s6;s7s9;s1s2s3;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000074054 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H5ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.55199999999996 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s5;s3s4;s6;s7s9;s1s2s3;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17897.inp" -scrdir="/scratch/" chk=000074054-Freq.chk nprocshared=4 mem=7GB #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 000074054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001734 0.000531 0.003625 0.001494 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.142084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 606.1561502940 128 296 128 42 42 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:9,10,6,7,8,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s5;s3s4;s6;s7s9;s1s2s3;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.688522 0.000000 2.692792 2.441779 0.000000 4.532194 2.471322 2.446652 0.000000 3.980536 1.392614 2.810614 1.449480 0.000000 5.961727 3.767282 3.767364 1.429845 2.490816 0.000000 5.126100 2.440180 4.239559 2.486255 1.428945 2.862850 0.000000 3.943319 2.793568 1.348808 1.434811 2.446338 2.531654 3.762727 0.000000 6.744479 4.235436 4.890978 2.444735 2.842824 1.396898 2.466138 3.786546 0.000000 6.386107 3.710791 5.075675 2.831272 2.442131 2.456417 1.397873 4.263309 1.433970 0.000000 1.812773 1.330769 1.376994 2.719915 2.310591 4.149152 3.626207 2.303288 4.967484 4.752620 0.000000 6.584885 4.653488 4.127331 2.187246 3.481726 1.096515 3.959349 2.783432 2.174295 3.457574 4.802561 0.000000 5.176966 2.647467 4.853326 3.467618 2.171364 3.956395 1.093764 4.616730 3.471046 2.187281 3.967376 5.052839 0.000000 4.774687 3.889888 2.082201 2.206597 3.459085 2.808458 4.679577 1.097223 4.192944 4.955256 3.292827 2.612656 5.607300 0.000000 7.828251 5.330274 5.876809 3.442248 3.937700 2.166121 3.446936 4.690443 1.095123 2.189873 6.041477 2.511999 4.366373 4.923688 0.000000 7.286276 4.598305 6.145911 3.926740 3.437304 3.438757 2.161932 5.358920 2.187943 1.095625 5.733340 4.351496 2.525919 6.036397 2.504569 0.000000 C8H5ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:9,10,6,7,8,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:16ClN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s5;s3s4;s6;s7s9;s1s2s3;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 2.7342984 0.5874514 0.4835607 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= 3240 NPrTT= 16535 LenC2= 3022 LenP2D= 10860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.25D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -876.622291643681 -876.599040216171 0.023251427510 -876.733715359611 -0.134675143440 -876.727642704863 0.006072654748 -876.762557373920 -0.034914669057 -876.767296499449 -0.004739125529 -876.767593275325 -0.000296775876 -876.767614151159 -0.000020875834 -876.767624406924 -0.000010255765 -876.767551705216 0.000072701708 -876.767551010986 0.000000694230 -876.767551941241 -0.000000930255 -876.767552025453 -0.000000084212 -876.767552061844 -0.000000036390 -876.767552062130 -0.000000000286 -876.767552062280 -0.000000000150 -876.767552062295 -0.000000000016 -876.767552062297 -0.000000000002 -876.767552062 18 8.734974135188e+02 -3.274229476667e+03 9.178083607920e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.08D-15 1.96D-09 XBig12= 4.98D+02 1.42D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 9.61D+01 2.29D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 8.05D-01 2.46D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 2.37D-03 1.06D-02. 44 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 5.76D-07 8.71D-05. 11 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 4.08D-11 7.94D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 7.34D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.610 -3.086 105.740 0.016 0.006 40.459 376.901 -15.136 242.362 0.014 0.017 59.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT439.400S Tue Jun 6 20:51:55 2017 -100.70453 -14.03461 -14.03161 -10.02792 -9.97909 -9.97896 -9.95391 -9.94393 -9.94235 -9.94061 -9.93492 -9.18359 -7.00956 -6.99615 -6.99454 -0.94148 -0.84920 -0.81197 -0.77411 -0.72340 -0.70219 -0.62976 -0.59991 -0.57825 -0.51829 -0.49430 -0.47431 -0.43469 -0.42268 -0.41762 -0.40943 -0.39013 -0.35720 -0.35317 -0.34270 -0.31947 -0.28881 -0.27377 -0.27013 -0.25926 -0.23727 -0.22060 -0.11883 -0.08315 -0.04975 -0.01189 0.00534 0.08035 0.09359 0.10290 0.10886 0.11355 0.13369 0.15668 0.17147 0.18802 0.20486 0.21940 0.22857 0.22936 0.25428 0.26934 0.27020 0.29239 0.30318 0.30741 0.32228 0.33011 0.33378 0.33984 0.35467 0.36524 0.37440 0.39059 0.39571 0.40338 0.40841 0.40911 0.42137 0.46389 0.49218 0.50670 0.53481 0.55069 0.56124 0.57581 0.59828 0.60554 0.64295 0.67340 0.67434 0.68771 0.70051 0.70191 0.71490 0.74988 0.78222 0.84932 0.87931 0.91138 0.93057 0.94408 0.96920 1.00530 1.07482 1.10538 1.13655 1.16829 1.21967 1.26035 1.40475 1.41524 1.45231 5.87451 5.89836 5.90568 8.81741 22.25975 22.41214 22.48104 22.53885 22.56862 22.63970 22.65003 22.73685 31.48042 31.51308 217.72056 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N C C C C C C C C H H H H H 0.007404 0.059616 0.076952 0.341908 0.089762 -0.345785 -0.313990 -0.366053 -0.234726 -0.198735 -0.367458 0.241502 0.270123 0.260147 0.238612 0.240722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N C C C C C C C C 0.007404 0.059616 0.076952 0.341908 0.089762 -0.104283 -0.043867 -0.105906 0.003886 0.041987 -0.367458 0.00000 2.21772295e+00 3.63593951e-01 4.57724042e-05 1.78609710e+02 -3.08619031e+00 1.05739563e+02 1.61666866e-02 6.17682461e-03 4.04590343e+01 -0.0028 -0.0023 -0.0017 7.7859 14.4743 22.6422 85.8114 170.1502 218.5900 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 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 85.6740 170.1499 218.5872 269.0660 353.3900 401.2560 426.1017 464.6609 503.9686 526.0703 582.4813 641.6439 690.6015 755.1114 771.1028 798.8546 838.8390 882.9075 899.9805 938.1328 977.5382 1004.8396 1012.9342 1088.5336 1136.8007 1169.6398 1230.1777 1245.4432 1271.5080 1316.3996 1369.4650 1399.7365 1428.9797 1476.4003 1521.3400 1555.9838 1622.3839 3124.4699 3129.4381 3141.9898 3162.6681 3178.1860 7.2220 5.6626 8.5470 5.6664 13.1968 3.7275 5.8816 2.9355 8.6311 3.5594 8.4882 7.7807 5.8987 6.0969 1.2895 3.5722 7.9268 1.4878 5.7955 1.5222 1.3992 1.3383 2.1967 4.1770 1.8474 1.1563 3.1155 2.1338 1.9074 4.1501 1.8297 4.9581 3.0734 3.3095 5.6906 6.3588 6.4693 1.0927 1.0876 1.0901 1.0962 1.0985 0.0312 0.0966 0.2406 0.2417 0.9710 0.3536 0.6292 0.3734 1.2916 0.5804 1.6968 1.8874 1.6575 2.0482 0.4517 1.3431 3.2863 0.6833 2.7657 0.7893 0.7878 0.7962 1.3280 2.9161 1.4067 0.9320 2.7779 1.9500 1.8169 4.2373 2.0218 5.7235 3.6976 4.2503 7.7600 9.0706 10.0326 6.2851 6.2758 6.3406 6.4601 6.5375 0.6046 0.3465 0.4169 0.8402 7.5443 0.1451 6.3343 6.5487 0.6598 3.3618 16.3458 11.4301 5.1968 2.8069 79.3700 5.7649 23.0726 4.5320 2.3358 11.0456 6.9691 0.1295 2.7941 153.1095 91.7297 9.6391 1.5437 7.8718 3.7523 35.7394 90.2188 47.1515 29.0194 34.9417 144.6233 20.4654 27.6096 9.3346 3.1959 10.4781 19.0354 10.2265 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 -0.25 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 0.21 0.00 0.00 -0.19 0.00 0.00 -0.17 0.00 0.00 0.30 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 0.35 0.00 0.00 -0.33 0.00 0.00 -0.22 0.00 0.00 0.52 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 0.31 0.00 0.00 -0.22 0.00 0.00 -0.20 0.00 0.00 -0.24 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 0.17 0.00 0.00 0.27 0.00 0.00 0.14 0.00 0.00 0.60 -0.14 0.28 0.00 0.01 -0.22 0.00 0.01 -0.20 0.00 -0.03 -0.16 0.00 0.04 -0.18 0.00 -0.09 0.04 0.00 0.21 -0.03 0.00 -0.02 -0.18 0.00 0.04 0.20 0.00 0.17 0.16 0.00 0.01 -0.20 0.00 -0.28 0.09 0.00 0.41 -0.09 0.00 -0.02 -0.18 0.00 0.01 0.32 0.00 0.26 0.25 0.00 0.00 0.00 0.07 0.00 0.00 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