Gaussian 09 GINC-KIMIK2131 CBGUSER 000078572 EM64L-G09RevD.01 13-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 147.54129999999998 0 1 AuxInfo=1/0/N:9,10,6,7,4,5,8,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s7s9;s2;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12673.inp" -scrdir="/scratch/" chk=000078572.chk nprocshared=8 mem=31GB #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 000078572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 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 (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 1 2 2 2 3 3 4 4 5 6 6 7 7 9 9 10 8 4 8 11 5 8 5 6 7 9 12 10 13 10 14 15 1.6924 1.3714 1.3671 1.0112 1.376 1.3143 1.3922 1.3953 1.4051 1.3987 1.0841 1.4004 1.0853 1.3968 1.0872 1.0871 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 4 4 8 5 2 2 5 3 3 4 4 4 9 5 5 10 1 1 2 6 6 10 7 7 9 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 11 11 8 5 6 6 4 7 7 9 12 12 10 13 13 2 3 3 10 14 14 9 15 15 107.7816 126.1601 126.0583 105.0469 104.3891 132.2924 123.3185 110.8255 130.0086 119.1659 116.749 121.8615 121.3895 118.497 121.051 120.452 119.7054 128.3376 111.9569 121.2472 119.3221 119.4307 121.0223 119.4278 119.5499 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 8 8 11 11 4 4 11 11 8 8 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 5 5 13 13 6 6 14 14 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 4 4 4 4 8 8 8 8 5 5 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 5 6 5 6 1 3 1 3 4 7 1 2 3 7 3 7 9 12 9 12 10 13 10 13 10 14 10 14 9 15 9 15 7 15 7 15 -0.0104 179.9861 179.973 -0.0305 179.9047 0.0131 -0.0787 -179.9703 0.0027 -179.9929 -179.8896 -0.0096 0.0049 -179.9989 -179.992 0.0042 -179.991 -0.0019 0.005 179.9941 179.9912 -0.0041 -0.0042 -179.9995 -0.0142 179.9966 179.9966 0.0074 -0.005 -179.992 179.9903 0.0034 0.0147 -179.9984 -179.9962 -0.0093 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 87 100 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 15 15 15 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= 2775 NPrTT= 14085 LenC2= 2616 LenP2D= 9543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.60D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02050 0.02072 0.02077 0.02097 0.02105 0.02116 0.02118 0.02126 0.02132 0.02139 0.02296 0.02423 0.15177 0.16000 0.16001 0.16048 0.16127 0.18104 0.22024 0.22691 0.24424 0.24910 0.26153 0.29782 0.35145 0.35164 0.35379 0.35521 0.39459 0.41750 0.43548 0.45519 0.45773 0.45862 0.46024 0.47033 0.49311 0.50626 0.61259 RFO step: Lambda=-4.52699635D-06. 1 2 0.00079413 0.00000057 0.00000054 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.37333 2.66204 2.64152 1.92454 2.68475 2.50481 2.72065 2.66240 2.66877 2.66853 2.06901 2.66489 2.06733 2.69438 2.07016 2.06987 1.85496 2.22976 2.19846 1.81628 1.82683 2.31814 2.13821 1.92681 2.26139 2.09498 2.03351 2.13612 2.11355 2.05562 2.10017 2.12740 2.09076 2.19254 1.99989 2.12359 2.08061 2.07899 2.12046 2.08561 2.07711 0.00007 -3.14149 -3.14157 0.00006 -3.14151 -0.00017 0.00013 3.14146 -0.00014 3.14149 3.14151 0.00019 0.00005 -3.14158 -3.14158 -0.00002 -3.14158 -0.00001 0.00005 -3.14156 3.14152 -0.00002 -0.00003 -3.14157 -0.00004 3.14154 3.14158 -0.00003 0.00004 -3.14156 3.14159 -0.00002 -0.00001 -3.14159 -3.14159 0.00001 -0.00009 -0.00051 -0.00074 -0.00005 0.00001 -0.00089 -0.00074 0.00006 -0.00017 -0.00018 -0.00007 0.00015 -0.00007 -0.00017 -0.00005 -0.00012 -0.00001 -0.00010 0.00011 -0.00030 -0.00009 -0.00004 0.00013 0.00007 -0.00015 0.00008 -0.00007 0.00008 0.00000 -0.00009 0.00011 -0.00002 -0.00050 0.00018 0.00032 -0.00004 -0.00010 0.00014 -0.00001 -0.00008 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00120 0.00024 -0.00033 -0.00005 0.00055 -0.00030 -0.00017 -0.00015 -0.00013 0.00004 -0.00004 -0.00002 -0.00002 -0.00013 -0.00003 -0.00002 -0.00010 0.00032 -0.00021 -0.00006 0.00010 0.00010 -0.00020 -0.00020 -0.00002 0.00022 0.00007 -0.00002 -0.00006 -0.00003 -0.00011 0.00014 -0.00023 -0.00003 0.00027 0.00006 0.00004 -0.00010 -0.00012 0.00017 -0.00006 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00039 -0.00101 -0.00140 -0.00007 0.00003 -0.00134 -0.00140 0.00022 -0.00032 -0.00035 -0.00014 0.00042 -0.00018 -0.00021 -0.00012 -0.00033 -0.00023 -0.00062 0.00086 -0.00117 -0.00020 -0.00026 0.00046 0.00054 -0.00072 0.00019 -0.00035 0.00044 -0.00009 -0.00039 0.00064 -0.00025 -0.00189 0.00083 0.00107 -0.00005 -0.00077 0.00082 0.00014 -0.00069 0.00055 -0.00015 -0.00016 -0.00003 -0.00004 -0.00005 0.00037 -0.00017 0.00026 0.00029 0.00020 0.00004 -0.00041 -0.00008 0.00000 -0.00008 0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00015 0.00005 0.00004 -0.00005 0.00004 0.00006 0.00000 0.00002 -0.00005 -0.00006 0.00004 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00081 -0.00077 -0.00173 -0.00013 0.00058 -0.00165 -0.00157 0.00007 -0.00045 -0.00031 -0.00018 0.00039 -0.00020 -0.00034 -0.00016 -0.00036 -0.00033 -0.00031 0.00064 -0.00123 -0.00010 -0.00016 0.00026 0.00034 -0.00075 0.00041 -0.00027 0.00042 -0.00015 -0.00042 0.00053 -0.00010 -0.00213 0.00079 0.00133 0.00000 -0.00073 0.00072 0.00002 -0.00052 0.00049 -0.00014 -0.00014 -0.00004 -0.00004 -0.00006 0.00035 -0.00016 0.00025 0.00028 0.00018 0.00005 -0.00039 -0.00008 0.00001 -0.00008 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00014 0.00005 0.00004 -0.00005 0.00003 0.00006 -0.00001 0.00002 -0.00005 -0.00005 0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00001 3.37414 2.66128 2.63979 1.92441 2.68533 2.50316 2.71908 2.66247 2.66832 2.66821 2.06882 2.66528 2.06713 2.69404 2.07000 2.06951 1.85463 2.22946 2.19910 1.81505 1.82673 2.31799 2.13847 1.92715 2.26065 2.09538 2.03323 2.13654 2.11341 2.05520 2.10069 2.12730 2.08863 2.19333 2.00122 2.12360 2.07988 2.07971 2.12049 2.08510 2.07760 -0.00008 3.14155 3.14158 0.00002 -3.14157 0.00018 -0.00004 -3.14147 0.00014 -3.14152 3.14157 -0.00019 -0.00003 -3.14157 3.14153 -0.00001 3.14156 -0.00001 0.00001 -3.14157 -3.14152 0.00003 0.00001 3.14156 0.00000 -3.14159 3.14157 -0.00001 -0.00001 3.14157 -3.14156 0.00002 0.00000 -3.14157 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000886 0.000195 0.004208 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.665686e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 4 4 5 6 6 7 7 9 9 10 8 4 8 11 5 8 5 6 7 9 12 10 13 10 14 15 1.7851 1.4087 1.3978 1.0184 1.4207 1.3255 1.4397 1.4089 1.4123 1.4121 1.0949 1.4102 1.094 1.4258 1.0955 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 4 4 8 5 2 2 5 3 3 4 4 4 9 5 5 10 1 1 2 6 6 10 7 7 9 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 11 11 8 5 6 6 4 7 7 9 12 12 10 13 13 2 3 3 10 14 14 9 15 15 106.2815 127.7561 125.9625 104.0652 104.6698 132.8198 122.5105 110.3984 129.5684 120.0333 116.5114 122.3908 121.0978 117.7784 120.3306 121.891 119.7918 125.623 114.5852 121.6729 119.2099 119.1172 121.4935 119.4968 119.0097 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 8 8 11 11 4 4 11 11 8 8 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 5 5 13 13 6 6 14 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 4 4 4 4 8 8 8 8 5 5 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 5 6 5 6 1 3 1 3 4 7 1 2 3 7 3 7 9 12 9 12 10 13 10 13 10 14 10 14 9 15 9 15 7 15 7 0.0038 180.0057 180.0014 0.0034 -179.995 -0.0098 0.0073 -180.0075 -0.0082 -180.006 179.9953 0.0111 0.0026 -179.9993 180.0009 -0.001 180.0007 -0.0006 0.003 -179.9984 -180.0041 -0.0012 -0.0018 180.0011 -0.0022 -180.0029 179.9991 -0.0015 0.0025 180.0019 -180.0004 -0.0011 -0.0005 -179.9998 180.0001 -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|-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 0 147.54129999999998 AuxInfo=1/0/N:9,10,6,7,4,5,8,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s7s9;s2;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.650694 0.000000 2.711279 2.222576 0.000000 3.820141 1.371353 2.278952 0.000000 3.802791 2.183508 1.375977 1.392195 0.000000 5.139850 2.530351 3.608802 1.395307 2.453393 0.000000 5.149640 3.517813 2.520635 2.412298 1.405105 2.844047 0.000000 1.692413 1.367076 1.314279 2.212366 2.135324 3.589961 3.516859 0.000000 6.178794 3.716446 4.150715 2.379109 2.790893 1.398735 2.434782 4.521778 0.000000 6.184904 4.094010 3.737465 2.751767 2.411029 2.436032 1.400395 4.495590 1.396752 0.000000 2.875959 1.011243 3.188716 2.130665 3.168863 2.914942 4.455954 2.125782 4.257506 4.870532 0.000000 5.531325 2.891898 4.450038 2.172370 3.436435 1.084121 3.928161 4.161290 2.170580 3.423112 2.898455 0.000000 5.562773 4.356657 2.852226 3.404479 2.173787 3.929296 1.085301 4.063902 3.417346 2.163228 5.340890 5.013417 0.000000 7.190899 4.649510 5.236951 3.370841 3.878026 2.151265 3.412685 5.558694 1.087211 2.150651 5.058589 2.495931 4.305297 0.000000 7.199288 5.178803 4.654151 3.838802 3.397832 3.413709 2.153784 5.520273 2.151822 1.087080 5.955295 4.313282 2.484581 2.467104 0.000000 3.9977460 0.6961140 0.5928782 -9.93248 -9.91671 -9.90923 -9.90684 -9.90431 -9.21805 -7.04376 -7.02960 -7.02906 -0.98374 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0.00000 -0.00003 0.00000 0.00033 -0.01216 0.00416 -0.06255 0.00004 0.01940 0.03133 0.02660 -0.03436 -0.00315 0.10617 -0.03733 -0.02764 0.06733 0.00011 -0.03341 -0.13984 -0.00018 0.00258 0.00002 0.02542 -0.11722 0.00057 -0.07160 -0.05589 0.00001 0.00623 -0.00015 -0.03389 0.01453 0.05134 -0.00002 0.05685 -0.00876 -0.11545 -0.00018 0.07924 -0.00219 -0.13723 -0.00046 0.09038 -0.07455 -0.02478 0.00000 0.00419 0.02683 -0.04372 -0.03295 -0.03889 0.17526 -0.03552 0.10382 -0.04315 -0.09121 0.28446 -0.19068 -0.82385 0.13341 -0.85502 -0.38962 -0.05175 -0.65374 -0.57156 0.00001 -0.00126 -0.00012 0.01380 0.02133 0.00432 0.01237 0.00638 0.00432 -0.00133 -0.01249 0.00058 -0.00015 0.00265 0.00005 0.00088 0.00074 0.00172 -0.00090 -0.00066 -0.00043 0.00194 0.00185 0.00158 0.00128 -0.00003 0.00000 0.00027 -0.01200 0.00206 0.00082 -0.00048 -0.00847 -0.00397 0.00776 0.00253 -0.00707 -0.01765 0.03704 0.05054 0.00008 -0.06646 -0.08186 -0.03681 0.00004 -0.15139 -0.10277 0.05533 0.00248 -0.00008 0.00555 0.00001 0.00003 -0.00012 -0.00010 0.00268 -0.10166 -0.02670 -0.59849 0.00007 -0.04161 0.69773 -0.26620 -0.22308 0.18846 1.02003 -0.21201 -0.48854 0.42382 0.00093 -0.07690 -0.98859 -0.00167 -1.35673 -0.00031 0.61254 -1.27329 0.00786 -0.75124 -2.22172 0.00061 -0.18178 -0.00070 0.72098 -0.16424 0.54292 -0.00027 0.38503 -0.63089 -0.37033 -0.00268 2.70930 0.22270 -2.35551 -0.00717 -0.78959 -1.21945 -0.85943 -0.00169 0.10406 0.36867 -0.66194 -0.55394 -0.42780 -0.24567 -0.44083 -1.12755 0.52424 -0.09798 -0.96636 -0.20570 2.45459 -0.19633 2.82891 1.32201 -0.57787 2.42352 1.61712 -0.00006 -0.02257 0.00155 -0.09162 -0.07932 -0.08806 -0.11041 -0.05807 0.01354 -0.00790 0.03669 -0.06171 -0.05096 -0.01900 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22403 0.97461 1.00908 1.10217 0.88484 1.78250 1.80362 1.80260 0.22799 0.22643 0.22716 0.67638 0.94379 0.92351 0.50592 0.92458 0.94312 1.15908 0.83110 0.83235 0.69388 0.99171 1.00245 1.16183 0.08773 0.14926 0.45219 1.15968 0.83039 0.88129 0.72784 0.92669 1.12693 0.90044 -0.08884 0.21220 0.28404 1.17424 0.81395 0.76511 0.25554 0.85330 0.94179 0.84731 -0.10001 -0.04318 0.20265 1.17424 0.81395 0.76552 0.34171 0.89291 0.91363 0.84104 -0.07947 0.06561 0.22061 1.17430 0.81416 0.74702 0.51212 0.90621 0.94267 0.80027 0.03361 0.17744 0.25089 1.17436 0.81408 0.75402 0.53487 0.91268 0.95448 0.75841 0.01059 0.17796 0.23007 1.17419 0.81425 0.77164 0.42899 0.85120 0.87076 0.89977 -0.03500 0.26066 0.22008 1.17438 0.81415 0.75602 0.50915 0.93326 0.92526 0.76532 0.09118 -0.00564 0.24511 1.17437 0.81416 0.75432 0.50875 0.93647 0.92020 0.77196 0.10907 -0.01388 0.25162 0.49094 0.18467 0.51877 0.24374 0.51665 0.23105 0.51928 0.24852 0.51910 0.24647 -1.0320 3.6666 -0.0007 3.8091 -60.4515 -58.1755 -67.3610 6.6218 -0.0017 0.0010 1.5445 3.8205 -5.3650 6.6218 -0.0017 0.0010 -84.2451 13.7465 0.0297 -28.6984 7.9293 -0.0041 -15.9350 -1.7374 0.0065 0.0000 -1768.9641 -356.1321 -71.8814 6.5870 0.0274 21.7935 0.0063 0.0713 -0.0002 -361.2064 -342.4101 -87.5397 0.0007 0.0244 -2.8730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:9,10,6,7,4,5,8,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s7s9;s2;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.760436 0.000000 2.774841 2.291848 0.000000 3.949511 1.408692 2.348829 0.000000 3.918012 2.254861 1.420707 1.439708 0.000000 5.290694 2.582113 3.687324 1.408881 2.497603 0.000000 5.262669 3.598723 2.563009 2.470324 1.412254 2.903958 0.000000 1.785088 1.397833 1.325489 2.245542 2.165786 3.639932 3.552506 0.000000 6.320781 3.775705 4.216430 2.398995 2.813430 1.412123 2.474335 4.564636 0.000000 6.310088 4.165280 3.786349 2.790060 2.416498 2.478180 1.410197 4.531681 1.425806 0.000000 2.972559 1.018424 3.257075 2.185971 3.252087 2.998579 4.554493 2.159431 4.348445 4.968679 0.000000 5.708758 2.954876 4.547370 2.199169 3.498857 1.094872 3.998792 4.234955 2.188595 3.472639 3.000358 0.000000 5.646545 4.433284 2.873658 3.465499 2.179830 3.997924 1.093983 4.087638 3.474009 2.194429 5.431477 5.092768 0.000000 7.346668 4.717131 5.311365 3.398307 3.908568 2.168877 3.453914 5.612818 1.095481 2.180155 5.161689 2.512299 4.365402 0.000000 7.331133 5.259045 4.712026 3.885044 3.413597 3.456297 2.170131 5.566415 2.178854 1.095327 6.061302 4.359574 2.527584 2.490051 0.000000 3.8128427 0.6667904 0.5675391 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 14085 LenC2= 2603 LenP2D= 9465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.19D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -838.502955764367 -838.387139552325 0.115816212042 -838.662559085326 -0.275419533001 -838.675256428748 -0.012697343422 -838.707765904948 -0.032509476200 -838.710754790096 -0.002988885149 -838.710955468601 -0.000200678505 -838.710974220916 -0.000018752315 -838.710978215705 -0.000003994789 -838.711006164563 -0.000027948858 -838.711006101800 0.000000062763 -838.711006298408 -0.000000196608 -838.711006462641 -0.000000164234 -838.711006479134 -0.000000016493 -838.711006480387 -0.000000001253 -838.711006480443 -0.000000000056 -838.711006480458 -0.000000000015 -838.711006480450 0.000000000008 -838.711006480 18 8.364029954334e+02 -3.070601710860e+03 8.473253017719e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25671393. IVT= 62004 IEndB= 62004 NGot= 4160749568 MDV= 4136036834 LenX= 4136036834 LenY= 4136022469 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06015740e-01 1.44255156e+00 -2.76036602e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.045884913 -0.000336930 0.000001507 0.011091881 0.035536735 0.000017687 0.023089045 -0.031197738 0.000015276 -0.015066045 0.023720991 -0.000007675 -0.025627636 -0.026897583 0.000026251 -0.002372204 0.007296323 0.000017699 -0.002812736 -0.008771677 0.000002416 -0.023341624 -0.007369031 -0.000065600 -0.005283728 0.017423051 -0.000024069 -0.000663089 -0.017032723 0.000014779 0.003341740 0.006021598 0.000007795 -0.000864111 0.007516354 -0.000000523 0.001899169 -0.006125092 -0.000000428 -0.004722491 0.003160311 0.000000481 -0.004553084 -0.002944590 -0.000005595 0.045884913 0.013936470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.722002486057 -838.722056077647 -0.000053591591 -838.722045503182 0.000010574465 -838.722061316100 -0.000015812918 -838.722061562295 -0.000000246195 -838.722061648219 -0.000000085924 -838.722061655061 -0.000000006841 -838.722061655247 -0.000000000186 -838.722061655415 -0.000000000168 -838.722061655421 -0.000000000006 -838.722061655 10 8.356234220907e+02 -3.046573657496e+03 8.358289657068e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25670007. IVT= 62004 IEndB= 62004 NGot= 4160749568 MDV= 4136036834 LenX= 4136036834 LenY= 4136022469 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= 7021 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 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 -100.732310 -14.075291 -14.009491 -10.024891 -9.962009 -9.943852 -9.924749 -9.917406 -9.915107 -9.912731 -9.211217 -7.037502 -7.022907 -7.022523 -0.962068 -0.830855 -0.810202 -0.772701 -0.687694 -0.673930 -0.587215 -0.567879 -0.559857 -0.505030 -0.469624 -0.440012 -0.419483 -0.410969 -0.401007 -0.389858 -0.336831 -0.332454 -0.325914 -0.298077 -0.295893 -0.282643 -0.239751 -0.218687 -0.214606 -0.061696 -0.029909 -0.028978 -0.005160 0.041008 0.089567 0.102205 0.121353 0.130867 0.144822 0.161110 0.169477 0.182662 0.212199 0.233149 0.244574 0.256354 0.271909 0.274931 0.293388 0.309459 0.322970 0.326414 0.349146 0.355994 0.362343 0.370451 0.390746 0.392505 0.409485 0.414694 0.418593 0.427012 0.454660 0.473975 0.495584 0.529468 0.553282 0.582319 0.590846 0.611767 0.612301 0.613610 0.636062 0.675882 0.684997 0.698792 0.709836 0.776964 0.805527 0.846256 0.886280 0.905297 0.926173 0.961548 0.985945 1.066946 1.089489 1.133135 1.149001 1.181762 1.260434 1.410132 1.431335 1.458526 5.853046 5.871863 5.876898 8.827551 22.278736 22.426216 22.530616 22.561625 22.623031 22.656808 22.758154 31.458518 31.532911 217.739361 137.016816 22.044739 22.046702 15.956409 15.954368 15.953694 15.955691 15.956724 15.955169 15.956575 21.398275 20.478375 20.498202 20.498356 1.819541 2.114259 2.522957 1.816603 1.671554 1.910945 1.531820 1.885683 1.662864 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-1.46117 1.11133 0.00103 0.69089 -0.00026 -0.58852 -0.11422 -0.74122 -0.00001 -0.71260 -0.38283 0.00033 2.71909 0.85775 -2.03553 -0.00408 -1.24685 -0.76369 0.77000 -0.00023 0.24290 0.05708 -0.83880 -0.34898 -0.32571 0.09274 -0.38793 -1.16994 -0.46422 -0.25296 -1.11673 -0.15425 -2.40829 -0.08309 2.72046 1.26443 -0.35662 2.62018 1.27991 0.00000 -0.02325 0.01613 -0.09503 -0.07760 -0.07958 -0.10223 -0.05754 -0.02256 -0.00927 0.04189 -0.05450 -0.05425 -0.01934 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22399 0.97501 1.00929 1.10191 0.89920 1.78086 1.80358 1.80274 0.22869 0.22681 0.22748 0.64782 0.93881 0.92143 0.54387 0.94364 0.96119 1.15914 0.83113 0.82851 0.72320 0.97190 0.98869 1.16033 0.10199 0.15823 0.46101 1.15981 0.83028 0.88860 0.76167 0.90986 1.10638 0.89332 -0.05975 0.20731 0.29059 1.17434 0.81402 0.76259 0.30300 0.83486 0.92085 0.83768 -0.10674 -0.06030 0.21100 1.17434 0.81400 0.76320 0.39780 0.87395 0.89271 0.83080 -0.07298 0.05026 0.23040 1.17434 0.81418 0.74742 0.52574 0.89666 0.93784 0.79508 0.02922 0.16636 0.25362 1.17438 0.81410 0.75371 0.54604 0.90585 0.95004 0.75806 0.01788 0.16354 0.23218 1.17435 0.81426 0.76685 0.46444 0.81134 0.85258 0.87945 -0.04119 0.24116 0.22307 1.17442 0.81419 0.75580 0.52447 0.92641 0.91257 0.76014 0.09099 -0.00270 0.24938 1.17441 0.81419 0.75406 0.52396 0.93031 0.90846 0.76655 0.10837 -0.00976 0.25451 0.48590 0.18741 0.51346 0.25076 0.51182 0.23618 0.51529 0.25734 0.51522 0.25520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N C C C C C C C H H H H H 0.019834 -0.384118 0.011930 0.308686 0.045519 -0.340460 -0.315792 -0.186292 -0.205674 -0.225048 0.326694 0.235777 0.251994 0.227364 0.229585 0.00000 -5.81996463e-01 1.42396011e+00 3.64485284e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4793 3.6193 0.0001 3.9100 -61.3246 -57.6552 -68.0309 6.7037 0.0006 0.0007 1.0123 4.6817 -5.6940 6.7037 0.0006 0.0007 -93.0994 15.6465 0.0095 -30.2762 9.0472 0.0029 -17.4190 -1.4052 0.0028 0.0000 -1858.0623 -365.5765 -73.2033 12.2350 -0.0255 29.5416 -0.0020 -0.0400 -0.0069 -375.7301 -359.2311 -90.8608 0.0003 -0.0092 -0.9426 0 -838.7220617 6.504E-9 3.306E-4 0.7526457,3.4806978,-4.2333436,4.9840311,0.0004393,0.0004998 C01[X(C7H5Cl1N2)] -0.5819965 1.4239601 0.0000364 @ -0.000097656 0.000199753 -0.000002404 0.000345028 -0.000617899 -0.000009971 0.000580400 0.000458611 -0.000020375 0.000405366 -0.000689398 -0.000002645 -0.000125218 0.000983332 0.000006826 -0.000127510 0.000145317 0.000002833 0.000403465 -0.000244997 0.000005240 -0.001231294 -0.000409154 0.000026224 0.000050257 -0.000192255 0.000000493 -0.000229380 0.000307544 -0.000001999 -0.000120622 -0.000005156 -0.000002245 -0.000038210 -0.000066786 0.000000263 -0.000063878 0.000072693 -0.000000858 0.000100089 0.000071552 -0.000001068 0.000149164 -0.000013159 -0.000000314 147.54129999999998 AuxInfo=1/0/N:9,10,6,7,4,5,8,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s7s9;s2;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000078572 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.54129999999998 0 1 AuxInfo=1/0/N:9,10,6,7,4,5,8,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s7s9;s2;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20708.inp" -scrdir="/scratch/" chk=000078572-Freq.chk nprocshared=8 mem=31GB #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 000078572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 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 (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| 0.001234 0.000330 0.005963 0.001327 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.369865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.3991967104 118 272 118 39 39 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:9,10,6,7,4,5,8,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s7s9;s2;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.760437 0.000000 2.774842 2.291848 0.000000 3.949511 1.408692 2.348829 0.000000 3.918012 2.254860 1.420707 1.439708 0.000000 5.290694 2.582113 3.687324 1.408881 2.497602 0.000000 5.262669 3.598724 2.563009 2.470324 1.412254 2.903958 0.000000 1.785089 1.397833 1.325489 2.245541 2.165786 3.639932 3.552506 0.000000 6.320782 3.775706 4.216430 2.398995 2.813430 1.412122 2.474335 4.564635 0.000000 6.310089 4.165280 3.786348 2.790060 2.416498 2.478179 1.410196 4.531681 1.425806 0.000000 2.972559 1.018424 3.257075 2.185971 3.252087 2.998580 4.554493 2.159431 4.348446 4.968679 0.000000 5.708758 2.954875 4.547369 2.199169 3.498857 1.094872 3.998791 4.234954 2.188595 3.472639 3.000358 0.000000 5.646545 4.433285 2.873658 3.465500 2.179831 3.997924 1.093984 4.087638 3.474010 2.194430 5.431477 5.092769 0.000000 7.346669 4.717132 5.311365 3.398308 3.908568 2.168877 3.453913 5.612818 1.095481 2.180156 5.161689 2.512300 4.365403 0.000000 7.331134 5.259045 4.712026 3.885045 3.413598 3.456296 2.170131 5.566415 2.178854 1.095328 6.061302 4.359575 2.527584 2.490052 0.000000 C7H5ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:9,10,6,7,4,5,8,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s7s9;s2;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 3.8128433 0.6667903 0.5675390 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= 2775 NPrTT= 14085 LenC2= 2603 LenP2D= 9465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.19D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -838.531387090122 -837.948691546609 0.582695543513 -838.435363308071 -0.486671761462 -838.690752129275 -0.255388821204 -838.692706427037 -0.001954297761 -838.720492740670 -0.027786313634 -838.721811287977 -0.001318547306 -838.721976696040 -0.000165408063 -838.722000074719 -0.000023378680 -838.722000577305 -0.000000502586 -838.722061121292 -0.000060543988 -838.722061184523 -0.000000063230 -838.722061172425 0.000000012098 -838.722061365373 -0.000000192948 -838.722061382245 -0.000000016872 -838.722061383623 -0.000000001379 -838.722061383663 -0.000000000040 -838.722061383669 -0.000000000006 -838.722061383674 -0.000000000005 -838.722061384 19 8.356234352895e+02 -3.046573690745e+03 8.358289973618e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25670199. IVT= 62196 IEndB= 62196 NGot= 4160749568 MDV= 4136036642 LenX= 4136036642 LenY= 4136022277 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25659046. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.42D-15 2.08D-09 XBig12= 3.35D+02 1.09D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.42D-15 2.08D-09 XBig12= 6.55D+01 1.97D+00. 45 vectors produced by pass 2 Test12= 6.42D-15 2.08D-09 XBig12= 5.50D-01 2.24D-01. 45 vectors produced by pass 3 Test12= 6.42D-15 2.08D-09 XBig12= 8.40D-04 6.36D-03. 39 vectors produced by pass 4 Test12= 6.42D-15 2.08D-09 XBig12= 2.10D-07 5.31D-05. 10 vectors produced by pass 5 Test12= 6.42D-15 2.08D-09 XBig12= 1.02D-11 5.37D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 2.08D-09 XBig12= 1.60D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.579 -2.120 91.345 0.005 -0.002 37.241 291.907 -8.499 203.987 0.007 -0.004 53.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT257.899S 2017-06-13T09:15:09.000+02:00 -100.73231 -14.07529 -14.00949 -10.02489 -9.96201 -9.94385 -9.92475 -9.91741 -9.91511 -9.91273 -9.21121 -7.03750 -7.02290 -7.02252 -0.96207 -0.83086 -0.81020 -0.77270 -0.68769 -0.67393 -0.58721 -0.56788 -0.55986 -0.50503 -0.46962 -0.44001 -0.41948 -0.41097 -0.40101 -0.38986 -0.33683 -0.33245 -0.32591 -0.29808 -0.29589 -0.28264 -0.23975 -0.21869 -0.21461 -0.06170 -0.02991 -0.02898 -0.00516 0.04101 0.08957 0.10220 0.12135 0.13087 0.14482 0.16111 0.16948 0.18266 0.21220 0.23315 0.24457 0.25635 0.27191 0.27493 0.29339 0.30946 0.32297 0.32641 0.34914 0.35599 0.36234 0.37045 0.39074 0.39250 0.40949 0.41469 0.41859 0.42701 0.45466 0.47398 0.49558 0.52947 0.55328 0.58232 0.59085 0.61177 0.61230 0.61361 0.63606 0.67589 0.68500 0.69879 0.70985 0.77697 0.80553 0.84626 0.88628 0.90530 0.92617 0.96155 0.98595 1.06694 1.08949 1.13313 1.14900 1.18176 1.26043 1.41013 1.43134 1.45853 5.85305 5.87186 5.87690 8.82755 22.27874 22.42622 22.53062 22.56162 22.62303 22.65681 22.75815 31.45852 31.53291 217.73936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N C C C C C C C H H H H H 0.019831 -0.384108 0.011931 0.308688 0.045508 -0.340451 -0.315795 -0.186294 -0.205677 -0.225044 0.326692 0.235776 0.251996 0.227365 0.229583 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N C C C C C C C 0.019831 -0.057416 0.011931 0.308688 0.045508 -0.104676 -0.063799 -0.186294 0.021688 0.004539 0.00000 5.71861423e-01 1.42805449e+00 -3.62050791e-05 1.52578908e+02 -2.11993226e+00 9.13454008e+01 4.78580082e-03 -1.84442846e-03 3.72412318e+01 -2.9165 0.0012 0.0014 0.0020 8.1182 13.8526 112.0000 209.7709 249.1542 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 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 111.9985 209.7701 249.1518 299.5849 375.7117 424.5069 467.7011 568.5972 577.6037 581.1513 610.6237 640.7536 754.5686 764.2796 792.6500 858.6987 870.6796 924.2084 939.4799 979.7392 1006.7343 1105.8290 1145.5151 1160.9541 1203.5244 1258.1039 1278.0142 1346.8700 1406.6898 1426.9138 1466.5651 1478.6819 1592.3259 1634.0169 3133.4853 3146.4373 3161.7166 3175.3384 3601.9764 7.8896 8.1166 4.5902 6.2994 13.8686 3.0148 5.2599 1.2972 3.7877 8.0441 6.7814 4.3322 1.4225 3.2801 5.1691 1.4487 6.6870 8.6899 1.3779 1.3067 2.0623 1.8302 1.9418 1.1708 2.6726 2.9330 2.0962 2.4176 3.0385 3.7910 5.5687 2.8277 6.8180 7.5806 1.0856 1.0907 1.0964 1.0990 1.0818 0.0583 0.2104 0.1679 0.3331 1.1534 0.3201 0.6779 0.2471 0.7445 1.6007 1.4898 1.0479 0.4772 1.1289 1.9135 0.6294 2.9867 4.3733 0.7165 0.7390 1.2315 1.3186 1.5013 0.9297 2.2808 2.7352 2.0172 2.5840 3.5425 4.5478 7.0568 3.6428 10.1852 11.9252 6.2804 6.3618 6.4572 6.5286 8.2697 0.9026 0.0593 6.0358 1.4760 9.5862 11.5484 4.6636 94.7874 0.4284 7.2293 0.4702 19.3645 104.0649 14.6604 0.2461 0.0756 2.2707 13.2935 4.1861 0.0499 4.8729 5.0736 26.2063 5.8148 7.7016 41.2106 11.5512 103.6263 19.8366 173.5408 48.1394 20.9962 1.5176 9.0980 0.6102 11.5585 20.8924 13.5095 65.2247 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.25 0.00 0.00 -0.27 0.00 0.00 -0.24 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 -0.22 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 0.48 0.02 0.28 0.00 -0.02 -0.25 0.00 0.01 -0.25 0.00 -0.05 -0.19 0.00 0.04 -0.19 0.00 -0.18 0.00 0.00 0.16 -0.01 0.00 0.01 -0.23 0.00 -0.08 0.17 0.00 0.07 0.17 0.00 -0.06 -0.26 0.00 -0.37 0.00 0.00 0.36 -0.01 0.00 -0.14 0.29 0.00 0.13 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 -0.28 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.19 0.00 0.00 0.48 0.00 0.00 -0.35 0.00 0.00 0.28 0.00 0.00 -0.34 0.00 0.00 0.40 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.19 0.00 0.00 0.27 0.00 0.00 0.22 0.00 0.00 0.19 0.00 0.00 0.22 0.00 0.00 -0.37 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 -0.27 0.00 0.00 0.20 0.00 0.00 0.25 0.00 0.00 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